For BMRB entry 25439: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 0 (G): CA 43.750 43.750 45.857 -2.107 RESID 1 (S): N 117.201 117.201 118.385 -1.184 RESID 1 (S): HA 4.809 4.809 4.924 -0.115 RESID 1 (S): CA 56.525 56.525 56.236 0.289 RESID 1 (S): CB 63.385 63.385 64.373 -0.988 RESID 1 (S): H 8.381 8.381 7.967 0.414 RESID 2 (P): HA 4.468 4.468 4.468 0.000 RESID 2 (P): CA 63.292 63.292 62.910 0.383 RESID 2 (P): CB 32.174 32.174 32.325 -0.151 RESID 3 (R): N 121.649 121.649 121.048 0.601 RESID 3 (R): HA 4.324 4.324 4.612 -0.288 RESID 3 (R): CA 56.226 56.226 56.217 0.010 RESID 3 (R): CB 30.732 30.732 30.362 0.370 RESID 3 (R): H 8.428 8.428 8.463 -0.035 RESID 4 (I): N 122.500 122.500 121.964 0.536 RESID 4 (I): HA 4.181 4.181 4.309 -0.128 RESID 4 (I): CA 60.943 60.943 61.666 -0.723 RESID 4 (I): CB 38.751 38.751 39.825 -1.074 RESID 4 (I): H 8.165 8.165 8.140 0.025 RESID 5 (K): N 126.237 126.237 128.900 -2.663 RESID 5 (K): HA 4.402 4.402 4.642 -0.240 RESID 5 (K): CA 56.422 56.422 56.444 -0.022 RESID 5 (K): CB 33.130 33.130 32.837 0.293 RESID 5 (K): H 8.500 8.500 8.648 -0.148 RESID 6 (T): N 116.495 116.495 114.712 1.783 RESID 6 (T): HA 4.323 4.323 4.561 -0.238 RESID 6 (T): CA 61.918 61.918 61.072 0.846 RESID 6 (T): CB 69.963 69.963 70.502 -0.539 RESID 6 (T): H 8.194 8.194 8.129 0.065 RESID 7 (R): N 124.128 124.128 122.209 1.919 RESID 7 (R): HA 4.396 4.396 4.714 -0.318 RESID 7 (R): CA 56.128 56.128 55.688 0.440 RESID 7 (R): CB 30.953 30.953 31.318 -0.365 RESID 7 (R): H 8.458 8.458 8.499 -0.041 RESID 8 (R): N 123.384 123.384 123.273 0.111 RESID 8 (R): HA 4.424 4.424 4.928 -0.504 RESID 8 (R): CA 56.011 56.011 55.044 0.967 RESID 8 (R): CB 31.058 31.058 31.932 -0.874 RESID 8 (R): H 8.526 8.526 8.573 -0.047 RESID 9 (S): N 118.446 118.446 115.993 2.453 RESID 9 (S): HA 4.473 4.473 4.440 0.033 RESID 9 (S): CA 58.568 58.568 58.516 0.052 RESID 9 (S): CB 63.986 63.986 64.209 -0.223 RESID 9 (S): H 8.450 8.450 9.031 -0.581 RESID 10 (K): N 124.117 124.117 122.177 1.940 RESID 10 (K): HA 4.673 4.673 4.984 -0.311 RESID 10 (K): CA 54.412 54.412 53.064 1.348 RESID 10 (K): CB 32.693 32.693 34.362 -1.669 RESID 10 (K): H 8.426 8.426 8.010 0.416 RESID 11 (P): HA 4.360 4.360 4.471 -0.111 RESID 11 (P): CA 62.861 62.861 62.752 0.109 RESID 11 (P): CB 32.106 32.106 32.257 -0.151 RESID 12 (A): N 124.420 124.420 122.983 1.437 RESID 12 (A): HA 2.889 2.889 3.441 -0.552 RESID 12 (A): CA 49.735 49.735 48.585 1.150 RESID 12 (A): CB 18.066 18.066 17.494 0.572 RESID 12 (A): H 7.890 7.890 7.755 0.135 RESID 13 (P): HA 4.207 4.207 4.447 -0.240 RESID 13 (P): CA 62.111 62.111 61.826 0.285 RESID 13 (P): CB 32.582 32.582 32.506 0.076 RESID 14 (D): N 119.535 119.535 120.496 -0.961 RESID 14 (D): HA 4.379 4.379 4.290 0.089 RESID 14 (D): CA 56.427 56.427 57.624 -1.197 RESID 14 (D): CB 41.177 41.177 40.698 0.479 RESID 14 (D): H 8.206 8.206 8.720 -0.514 RESID 15 (G): N 113.273 113.273 108.022 5.251 RESID 15 (G): CA 45.146 45.146 46.761 -1.615 RESID 15 (G): H 8.723 8.723 8.515 0.208 RESID 16 (F): N 123.113 123.113 122.675 0.438 RESID 16 (F): HA 4.125 4.125 4.267 -0.142 RESID 16 (F): CA 60.715 60.715 59.424 1.291 RESID 16 (F): CB 39.639 39.639 39.073 0.566 RESID 16 (F): H 8.127 8.127 8.290 -0.163 RESID 17 (E): N 115.695 115.695 119.376 -3.681 RESID 17 (E): HA 3.768 3.768 3.788 -0.020 RESID 17 (E): CA 59.234 59.234 59.378 -0.144 RESID 17 (E): CB 28.495 28.495 29.288 -0.793 RESID 17 (E): H 9.088 9.088 8.223 0.865 RESID 18 (K): N 115.887 115.887 117.495 -1.608 RESID 18 (K): HA 4.165 4.165 4.073 0.092 RESID 18 (K): CA 58.249 58.249 58.729 -0.480 RESID 18 (K): CB 32.725 32.725 32.869 -0.144 RESID 18 (K): H 7.285 7.285 7.762 -0.477 RESID 19 (I): N 110.277 110.277 111.186 -0.909 RESID 19 (I): HA 4.722 4.722 4.707 0.015 RESID 19 (I): CA 61.093 61.093 59.918 1.175 RESID 19 (I): CB 39.139 39.139 38.203 0.936 RESID 19 (I): H 7.031 7.031 7.522 -0.491 RESID 20 (K): N 124.540 124.540 122.737 1.803 RESID 20 (K): HA 3.603 3.603 3.866 -0.263 RESID 20 (K): CA 60.917 60.917 59.886 1.031 RESID 20 (K): CB 30.210 30.210 30.537 -0.327 RESID 20 (K): H 7.666 7.666 7.532 0.134 RESID 21 (P): HA 4.292 4.292 4.607 -0.315 RESID 21 (P): CA 66.990 66.990 65.205 1.785 RESID 21 (P): CB 30.779 30.779 31.449 -0.670 RESID 22 (T): N 114.917 114.917 115.579 -0.662 RESID 22 (T): HA 3.866 3.866 4.039 -0.173 RESID 22 (T): CA 66.575 66.575 66.672 -0.097 RESID 22 (T): CB 68.731 68.731 68.120 0.611 RESID 22 (T): H 7.331 7.331 8.432 -1.101 RESID 23 (L): N 120.152 120.152 120.084 0.068 RESID 23 (L): HA 4.397 4.397 4.151 0.246 RESID 23 (L): CA 58.740 58.740 57.866 0.874 RESID 23 (L): CB 40.489 40.489 41.789 -1.300 RESID 23 (L): H 7.991 7.991 7.573 0.418 RESID 24 (T): N 119.365 119.365 115.468 3.897 RESID 24 (T): HA 4.095 4.095 3.940 0.155 RESID 24 (T): CA 66.834 66.834 66.346 0.488 RESID 24 (T): CB 68.614 68.614 68.051 0.563 RESID 24 (T): H 9.175 9.175 7.558 1.617 RESID 25 (D): N 122.865 122.865 121.530 1.335 RESID 25 (D): HA 4.483 4.483 4.317 0.166 RESID 25 (D): CA 58.158 58.158 57.284 0.874 RESID 25 (D): CB 40.329 40.329 40.796 -0.467 RESID 25 (D): H 7.714 7.714 7.722 -0.008 RESID 26 (F): N 116.182 116.182 118.323 -2.141 RESID 26 (F): HA 4.457 4.457 4.133 0.324 RESID 26 (F): CA 62.531 62.531 61.723 0.808 RESID 26 (F): CB 39.468 39.468 38.892 0.575 RESID 26 (F): H 7.816 7.816 7.785 0.031 RESID 27 (E): N 120.107 120.107 118.808 1.299 RESID 27 (E): HA 4.113 4.113 4.045 0.068 RESID 27 (E): CA 59.852 59.852 59.718 0.134 RESID 27 (E): CB 29.692 29.692 29.151 0.541 RESID 27 (E): H 8.068 8.068 7.984 0.084 RESID 28 (I): N 121.494 121.494 120.216 1.278 RESID 28 (I): HA 3.718 3.718 3.724 -0.006 RESID 28 (I): CA 65.002 65.002 64.969 0.033 RESID 28 (I): CB 38.023 38.023 37.981 0.042 RESID 28 (I): H 8.531 8.531 7.545 0.986 RESID 29 (Q): N 118.941 118.941 119.955 -1.014 RESID 29 (Q): HA 4.180 4.180 4.047 0.133 RESID 29 (Q): CA 59.507 59.507 58.884 0.623 RESID 29 (Q): CB 29.783 29.783 28.755 1.028 RESID 29 (Q): H 8.117 8.117 7.469 0.648 RESID 30 (L): N 121.724 121.724 121.060 0.664 RESID 30 (L): HA 4.032 4.032 4.025 0.007 RESID 30 (L): CA 58.333 58.333 58.239 0.094 RESID 30 (L): CB 42.339 42.339 41.952 0.387 RESID 30 (L): H 8.677 8.677 8.800 -0.123 RESID 31 (R): N 120.629 120.629 119.163 1.466 RESID 31 (R): HA 4.105 4.105 3.988 0.117 RESID 31 (R): CA 59.340 59.340 60.009 -0.669 RESID 31 (R): CB 30.044 30.044 29.659 0.385 RESID 31 (R): H 8.227 8.227 8.551 -0.324 RESID 32 (D): N 120.233 120.233 120.117 0.116 RESID 32 (D): HA 4.484 4.484 4.313 0.171 RESID 32 (D): CA 57.199 57.199 57.943 -0.744 RESID 32 (D): CB 40.202 40.202 40.547 -0.345 RESID 32 (D): H 8.407 8.407 7.673 0.734 RESID 33 (A): N 121.939 121.939 122.454 -0.515 RESID 33 (A): HA 4.321 4.321 4.027 0.294 RESID 33 (A): CA 54.207 54.207 54.906 -0.698 RESID 33 (A): CB 18.738 18.738 18.496 0.242 RESID 33 (A): H 8.057 8.057 7.412 0.645 RESID 34 (Q): N 114.736 114.736 117.460 -2.724 RESID 34 (Q): HA 4.248 4.248 3.954 0.294 RESID 34 (Q): CA 56.567 56.567 58.831 -2.264 RESID 34 (Q): CB 29.743 29.743 28.677 1.066 RESID 34 (Q): H 7.746 7.746 8.654 -0.908 RESID 35 (K): N 120.534 120.534 119.004 1.530 RESID 35 (K): HA 4.232 4.232 4.099 0.133 RESID 35 (K): CA 57.427 57.427 59.135 -1.708 RESID 35 (K): CB 32.887 32.887 32.139 0.748 RESID 35 (K): H 7.570 7.570 8.228 -0.658 RESID 36 (D): N 120.943 120.943 119.627 1.316 RESID 36 (D): HA 4.595 4.595 4.610 -0.015 RESID 36 (D): CA 54.983 54.983 57.129 -2.146 RESID 36 (D): CB 41.129 41.129 40.521 0.608 RESID 36 (D): H 8.375 8.375 7.819 0.556 RESID 37 (K): N 122.598 122.598 118.587 4.011 RESID 37 (K): HA 4.365 4.365 4.066 0.299 RESID 37 (K): CA 56.725 56.725 58.739 -2.014 RESID 37 (K): CB 32.823 32.823 32.667 0.156 RESID 37 (K): H 8.446 8.446 7.745 0.701 RESID 38 (S): N 115.849 115.849 111.642 4.207 RESID 38 (S): HA 4.423 4.423 4.444 -0.021 RESID 38 (S): CA 59.193 59.193 58.755 0.438 RESID 38 (S): CB 63.744 63.744 64.519 -0.775 RESID 38 (S): H 8.392 8.392 7.667 0.725 RESID 39 (S): N 117.258 117.258 117.595 -0.337 RESID 39 (S): HA 4.445 4.445 4.677 -0.232 RESID 39 (S): CA 58.933 58.933 57.830 1.103 RESID 39 (S): CB 63.711 63.711 65.163 -1.452 RESID 39 (S): H 8.283 8.283 8.160 0.123 RESID 40 (K): N 122.427 122.427 122.057 0.370 RESID 40 (K): HA 4.321 4.321 4.001 0.320 RESID 40 (K): CA 56.847 56.847 57.231 -0.384 RESID 40 (K): CB 32.764 32.764 31.792 0.972 RESID 40 (K): H 8.263 8.263 8.764 -0.501 RESID 41 (L): N 121.281 121.281 118.428 2.853 RESID 41 (L): HA 4.308 4.308 4.717 -0.409 RESID 41 (L): CA 55.335 55.335 54.356 0.979 RESID 41 (L): CB 42.212 42.212 41.919 0.293 RESID 41 (L): H 8.068 8.068 7.992 0.076 RESID 42 (A): N 123.964 123.964 124.727 -0.763 RESID 42 (A): HA 4.274 4.274 4.489 -0.215 RESID 42 (A): CA 52.851 52.851 52.112 0.739 RESID 42 (A): CB 19.135 19.135 19.151 -0.015 RESID 42 (A): H 8.111 8.111 8.255 -0.144 RESID 43 (A): N 122.146 122.146 121.640 0.506 RESID 43 (A): HA 4.297 4.297 4.585 -0.288 RESID 43 (A): CA 52.727 52.727 51.575 1.153 RESID 43 (A): CB 19.318 19.318 19.997 -0.679 RESID 43 (A): H 8.101 8.101 7.667 0.434 RESID 44 (K): N 119.454 119.454 121.017 -1.563 RESID 44 (K): HA 4.349 4.349 3.954 0.395 RESID 44 (K): CA 56.267 56.267 56.615 -0.348 RESID 44 (K): CB 32.825 32.825 31.426 1.399 RESID 44 (K): H 8.198 8.198 8.619 -0.421 RESID 45 (S): N 116.660 116.660 114.968 1.692 RESID 45 (S): HA 4.368 4.368 4.385 -0.017 RESID 45 (S): CA 58.477 58.477 58.809 -0.332 RESID 45 (S): CB 64.063 64.063 63.864 0.199 RESID 45 (S): H 8.251 8.251 8.385 -0.134 RESID 46 (N): N 120.516 120.516 119.827 0.689 RESID 46 (N): HA 4.361 4.361 4.133 0.228 RESID 46 (N): CA 54.657 54.657 55.707 -1.050 RESID 46 (N): CB 37.649 37.649 37.501 0.148 RESID 46 (N): H 8.498 8.498 8.452 0.046 RESID 47 (E): N 117.964 117.964 118.232 -0.268 RESID 47 (E): HA 3.350 3.350 3.370 -0.020 RESID 47 (E): CA 59.213 59.213 59.156 0.057 RESID 47 (E): CB 28.998 28.998 28.870 0.128 RESID 47 (E): H 8.016 8.016 8.308 -0.292 RESID 48 (Q): N 119.468 119.468 119.546 -0.078 RESID 48 (Q): HA 4.250 4.250 4.029 0.221 RESID 48 (Q): CA 58.529 58.529 58.714 -0.185 RESID 48 (Q): CB 28.902 28.902 28.261 0.641 RESID 48 (Q): H 7.892 7.892 7.270 0.622 RESID 49 (L): N 120.145 120.145 119.543 0.602 RESID 49 (L): HA 4.232 4.232 4.027 0.205 RESID 49 (L): CA 57.479 57.479 57.494 -0.015 RESID 49 (L): CB 41.391 41.391 41.621 -0.230 RESID 49 (L): H 7.699 7.699 7.397 0.302 RESID 50 (W): N 119.596 119.596 119.000 0.596 RESID 50 (W): HA 4.520 4.520 4.415 0.105 RESID 50 (W): CA 58.353 58.353 57.239 1.114 RESID 50 (W): CB 28.880 28.880 28.116 0.764 RESID 50 (W): H 8.385 8.385 7.814 0.571 RESID 51 (E): N 119.362 119.362 119.835 -0.473 RESID 51 (E): HA 4.145 4.145 4.378 -0.233 RESID 51 (E): CA 60.035 60.035 59.182 0.853 RESID 51 (E): CB 29.675 29.675 29.603 0.072 RESID 51 (E): H 8.223 8.223 7.939 0.284 RESID 52 (I): N 119.018 119.018 119.424 -0.406 RESID 52 (I): HA 3.673 3.673 3.729 -0.056 RESID 52 (I): CA 65.511 65.511 65.131 0.380 RESID 52 (I): CB 38.532 38.532 38.116 0.416 RESID 52 (I): H 7.801 7.801 7.463 0.338 RESID 53 (M): N 118.133 118.133 117.092 1.041 RESID 53 (M): HA 4.452 4.452 4.071 0.381 RESID 53 (M): CA 58.216 58.216 58.625 -0.409 RESID 53 (M): CB 31.838 31.838 31.911 -0.073 RESID 53 (M): H 8.411 8.411 7.896 0.515 RESID 54 (Q): N 120.855 120.855 119.246 1.609 RESID 54 (Q): HA 4.333 4.333 3.973 0.360 RESID 54 (Q): CA 59.004 59.004 58.344 0.660 RESID 54 (Q): CB 27.824 27.824 28.873 -1.049 RESID 54 (Q): H 8.860 8.860 8.239 0.621 RESID 55 (L): N 122.788 122.788 120.044 2.744 RESID 55 (L): HA 4.302 4.302 4.161 0.141 RESID 55 (L): CA 58.685 58.685 58.109 0.576 RESID 55 (L): CB 42.695 42.695 41.894 0.801 RESID 55 (L): H 8.298 8.298 7.976 0.322 RESID 56 (H): N 118.426 118.426 117.589 0.837 RESID 56 (H): HA 4.317 4.317 4.119 0.198 RESID 56 (H): CA 60.732 60.732 60.331 0.401 RESID 56 (H): CB 30.530 30.530 29.684 0.846 RESID 56 (H): H 8.416 8.416 7.811 0.605 RESID 57 (H): N 121.197 121.197 119.036 2.161 RESID 57 (H): HA 4.318 4.318 4.507 -0.189 RESID 57 (H): CA 60.739 60.739 58.920 1.819 RESID 57 (H): CB 28.726 28.726 30.203 -1.477 RESID 57 (H): H 8.608 8.608 8.158 0.450 RESID 58 (Q): N 118.739 118.739 118.567 0.172 RESID 58 (Q): HA 4.202 4.202 4.161 0.041 RESID 58 (Q): CA 59.507 59.507 59.252 0.255 RESID 58 (Q): CB 29.111 29.111 28.223 0.888 RESID 58 (Q): H 9.206 9.206 8.569 0.637 RESID 59 (R): N 122.498 122.498 119.344 3.154 RESID 59 (R): HA 3.437 3.437 3.886 -0.449 RESID 59 (R): CA 60.361 60.361 59.029 1.332 RESID 59 (R): H 8.623 8.623 7.944 0.679 RESID 60 (S): N 114.930 114.930 115.250 -0.320 RESID 60 (S): HA 4.515 4.515 4.309 0.206 RESID 60 (S): CA 64.832 64.832 61.651 3.182 RESID 60 (S): CB 63.583 63.583 63.181 0.402 RESID 60 (S): H 7.993 7.993 8.331 -0.338 RESID 61 (R): N 124.417 124.417 122.495 1.922 RESID 61 (R): HA 4.204 4.204 4.075 0.129 RESID 61 (R): CA 58.852 58.852 59.739 -0.887 RESID 61 (R): CB 29.077 29.077 30.203 -1.126 RESID 61 (R): H 9.569 9.569 8.516 1.053 RESID 62 (Y): N 124.484 124.484 121.373 3.111 RESID 62 (Y): HA 4.676 4.676 4.292 0.384 RESID 62 (Y): CA 61.006 61.006 62.270 -1.264 RESID 62 (Y): CB 38.392 38.392 38.771 -0.379 RESID 62 (Y): H 8.622 8.622 8.380 0.242 RESID 63 (I): N 119.789 119.789 119.012 0.777 RESID 63 (I): HA 3.492 3.492 3.761 -0.269 RESID 63 (I): CA 65.693 65.693 65.587 0.106 RESID 63 (I): CB 38.023 38.023 38.239 -0.216 RESID 63 (I): H 7.588 7.588 8.432 -0.844 RESID 64 (Y): N 120.485 120.485 121.553 -1.068 RESID 64 (Y): HA 4.577 4.577 4.275 0.302 RESID 64 (Y): CA 61.759 61.759 62.818 -1.059 RESID 64 (Y): CB 39.772 39.772 38.555 1.217 RESID 64 (Y): H 9.166 9.166 9.195 -0.029 RESID 65 (T): N 117.072 117.072 117.502 -0.430 RESID 65 (T): HA 3.562 3.562 4.042 -0.480 RESID 65 (T): CA 67.016 67.016 68.284 -1.268 RESID 65 (T): CB 68.711 68.711 68.741 -0.030 RESID 65 (T): H 8.987 8.987 8.868 0.119 RESID 66 (L): N 122.107 122.107 120.525 1.582 RESID 66 (L): HA 3.782 3.782 4.289 -0.507 RESID 66 (L): CA 58.476 58.476 58.117 0.359 RESID 66 (L): CB 43.183 43.183 41.025 2.159 RESID 66 (L): H 8.286 8.286 7.671 0.615 RESID 67 (Y): N 115.264 115.264 119.488 -4.224 RESID 67 (Y): HA 4.344 4.344 4.051 0.293 RESID 67 (Y): CA 60.830 60.830 61.464 -0.634 RESID 67 (Y): CB 40.376 40.376 39.393 0.983 RESID 67 (Y): H 7.983 7.983 8.142 -0.159 RESID 68 (Y): N 113.945 113.945 116.691 -2.746 RESID 68 (Y): HA 3.699 3.699 4.222 -0.523 RESID 68 (Y): CA 62.030 62.030 60.352 1.678 RESID 68 (Y): CB 38.046 38.046 38.763 -0.717 RESID 68 (Y): H 8.297 8.297 8.267 0.030 RESID 69 (K): N 114.346 114.346 118.654 -4.308 RESID 69 (K): HA 4.564 4.564 4.405 0.159 RESID 69 (K): CA 56.821 56.821 56.797 0.024 RESID 69 (K): CB 31.980 31.980 33.636 -1.656 RESID 69 (K): H 7.084 7.084 7.582 -0.498 RESID 70 (R): N 114.676 114.676 119.683 -5.007 RESID 70 (R): HA 4.251 4.251 4.112 0.139 RESID 70 (R): CA 56.314 56.314 57.568 -1.254 RESID 70 (R): CB 31.128 31.128 30.750 0.378 RESID 70 (R): H 8.178 8.178 8.174 0.004 RESID 71 (K): N 115.371 115.371 114.834 0.537 RESID 71 (K): HA 4.036 4.036 3.803 0.233 RESID 71 (K): CA 57.121 57.121 57.048 0.073 RESID 71 (K): CB 28.897 28.897 29.771 -0.874 RESID 71 (K): H 6.843 6.843 7.878 -1.035 RESID 72 (A): N 117.701 117.701 121.538 -3.837 RESID 72 (A): HA 4.395 4.395 4.430 -0.035 RESID 72 (A): CA 52.597 52.597 51.733 0.864 RESID 72 (A): CB 21.560 21.560 19.745 1.815 RESID 72 (A): H 8.560 8.560 7.616 0.944 RESID 73 (I): N 107.605 107.605 117.297 -9.692 RESID 73 (I): CB 42.724 42.724 41.293 1.431 RESID 73 (I): H 7.074 7.074 7.346 -0.272 RESID 74 (S): N 118.425 118.425 117.659 0.766 RESID 74 (S): HA 4.484 4.484 4.876 -0.392 RESID 74 (S): CA 57.082 57.082 56.541 0.541 RESID 74 (S): CB 65.396 65.396 64.510 0.886 RESID 74 (S): H 8.797 8.797 8.463 0.334 RESID 75 (K): N 121.891 121.891 126.666 -4.775 RESID 75 (K): HA 3.851 3.851 4.219 -0.368 RESID 75 (K): CA 59.624 59.624 60.116 -0.492 RESID 75 (K): CB 32.368 32.368 32.620 -0.251 RESID 75 (K): H 9.024 9.024 9.075 -0.051 RESID 76 (D): N 115.908 115.908 119.281 -3.373 RESID 76 (D): HA 4.423 4.423 4.378 0.045 RESID 76 (D): CA 57.362 57.362 57.577 -0.214 RESID 76 (D): CB 40.391 40.391 40.251 0.140 RESID 76 (D): H 8.161 8.161 8.299 -0.138 RESID 77 (L): N 121.705 121.705 121.418 0.287 RESID 77 (L): HA 4.180 4.180 4.133 0.047 RESID 77 (L): CA 57.818 57.818 57.795 0.023 RESID 77 (L): H 8.345 8.345 7.753 0.592 RESID 78 (Y): N 121.511 121.511 119.831 1.680 RESID 78 (Y): HA 3.789 3.789 3.994 -0.205 RESID 78 (Y): CA 62.857 62.857 60.638 2.219 RESID 78 (Y): CB 38.369 38.369 37.779 0.590 RESID 78 (Y): H 8.598 8.598 8.614 -0.016 RESID 79 (D): N 117.189 117.189 119.732 -2.543 RESID 79 (D): HA 4.066 4.066 4.019 0.047 RESID 79 (D): CA 57.219 57.219 57.339 -0.120 RESID 79 (D): CB 40.003 40.003 40.730 -0.727 RESID 79 (D): H 9.106 9.106 8.538 0.568 RESID 80 (W): N 123.400 123.400 122.616 0.784 RESID 80 (W): HA 4.160 4.160 4.078 0.082 RESID 80 (W): CA 62.368 62.368 61.760 0.608 RESID 80 (W): CB 29.969 29.969 29.326 0.643 RESID 80 (W): H 7.931 7.931 8.493 -0.562 RESID 81 (L): N 119.674 119.674 118.793 0.881 RESID 81 (L): HA 3.971 3.971 2.732 1.239 RESID 81 (L): CA 58.294 58.294 57.604 0.690 RESID 81 (L): CB 41.818 41.818 41.599 0.219 RESID 81 (L): H 8.814 8.814 8.060 0.754 RESID 82 (I): N 118.746 118.746 118.384 0.362 RESID 82 (I): HA 3.861 3.861 3.724 0.137 RESID 82 (I): CA 62.734 62.734 63.099 -0.364 RESID 82 (I): CB 36.236 36.236 36.274 -0.038 RESID 82 (I): H 7.886 7.886 7.600 0.286 RESID 83 (K): N 124.819 124.819 119.178 5.641 RESID 83 (K): HA 3.911 3.911 4.129 -0.218 RESID 83 (K): CA 59.643 59.643 57.632 2.011 RESID 83 (K): CB 32.027 32.027 32.825 -0.798 RESID 83 (K): H 8.224 8.224 7.669 0.555 RESID 84 (E): N 115.404 115.404 117.826 -2.422 RESID 84 (E): HA 3.841 3.841 4.316 -0.475 RESID 84 (E): CA 55.582 55.582 54.498 1.084 RESID 84 (E): CB 29.459 29.459 28.576 0.883 RESID 84 (E): H 8.138 8.138 7.302 0.836 RESID 85 (K): N 111.563 111.563 118.936 -7.373 RESID 85 (K): HA 3.820 3.820 3.994 -0.174 RESID 85 (K): CA 57.890 57.890 57.252 0.638 RESID 85 (K): CB 28.005 28.005 30.522 -2.517 RESID 85 (K): H 7.719 7.719 7.833 -0.114 RESID 86 (Y): N 116.916 116.916 118.458 -1.542 RESID 86 (Y): HA 4.137 4.137 4.455 -0.318 RESID 86 (Y): CA 61.228 61.228 59.056 2.172 RESID 86 (Y): CB 39.535 39.535 41.121 -1.586 RESID 86 (Y): H 8.521 8.521 8.086 0.435 RESID 87 (A): N 113.715 113.715 119.544 -5.829 RESID 87 (A): HA 4.738 4.738 4.434 0.304 RESID 87 (A): CA 49.121 49.121 50.407 -1.286 RESID 87 (A): CB 23.295 23.295 21.274 2.021 RESID 87 (A): H 6.959 6.959 7.675 -0.716 RESID 88 (D): N 119.344 119.344 118.826 0.518 RESID 88 (D): HA 4.544 4.544 4.933 -0.389 RESID 88 (D): CA 52.714 52.714 53.314 -0.600 RESID 88 (D): CB 41.845 41.845 43.476 -1.631 RESID 88 (D): H 7.870 7.870 8.616 -0.746 RESID 89 (K): N 125.312 125.312 126.039 -0.727 RESID 89 (K): HA 3.834 3.834 4.244 -0.410 RESID 89 (K): CA 59.409 59.409 58.658 0.751 RESID 89 (K): CB 32.848 32.848 32.641 0.207 RESID 89 (K): H 8.467 8.467 8.740 -0.273 RESID 90 (L): N 119.899 119.899 121.151 -1.252 RESID 90 (L): HA 4.023 4.023 4.032 -0.009 RESID 90 (L): CA 57.049 57.049 57.873 -0.824 RESID 90 (L): CB 41.099 41.099 41.641 -0.542 RESID 90 (L): H 8.076 8.076 7.869 0.207 RESID 91 (L): N 123.148 123.148 120.149 2.999 RESID 91 (L): HA 3.498 3.498 3.741 -0.243 RESID 91 (L): CA 56.971 56.971 57.819 -0.848 RESID 91 (L): CB 41.823 41.823 41.730 0.093 RESID 91 (L): H 7.120 7.120 7.904 -0.784 RESID 92 (I): N 116.780 116.780 118.497 -1.717 RESID 92 (I): HA 3.265 3.265 3.862 -0.597 RESID 92 (I): CA 65.178 65.178 65.282 -0.104 RESID 92 (I): CB 38.209 38.209 37.748 0.461 RESID 92 (I): H 7.384 7.384 7.743 -0.359 RESID 93 (A): N 117.061 117.061 122.655 -5.594 RESID 93 (A): HA 3.930 3.930 4.050 -0.120 RESID 93 (A): CA 54.839 54.839 55.429 -0.590 RESID 93 (A): CB 18.125 18.125 18.094 0.031 RESID 93 (A): H 7.437 7.437 8.431 -0.994 RESID 94 (K): N 116.036 116.036 118.618 -2.582 RESID 94 (K): HA 3.803 3.803 3.429 0.373 RESID 94 (K): CA 56.945 56.945 59.040 -2.095 RESID 94 (K): CB 31.047 31.047 31.709 -0.662 RESID 94 (K): H 7.012 7.012 7.734 -0.722 RESID 95 (W): N 118.700 118.700 116.743 1.957 RESID 95 (W): HA 4.814 4.814 4.544 0.270 RESID 95 (W): CA 57.136 57.136 58.863 -1.727 RESID 95 (W): CB 28.171 28.171 29.292 -1.121 RESID 95 (W): H 7.611 7.611 7.548 0.063 RESID 96 (R): N 113.031 113.031 116.844 -3.813 RESID 96 (R): HA 4.233 4.233 4.171 0.062 RESID 96 (R): CA 56.234 56.234 58.354 -2.120 RESID 96 (R): CB 30.245 30.245 30.441 -0.196 RESID 96 (R): H 7.066 7.066 7.655 -0.589 RESID 97 (K): N 123.252 123.252 118.614 4.638 RESID 97 (K): HA 4.634 4.634 4.289 0.345 RESID 97 (K): CA 54.937 54.937 57.233 -2.296 RESID 97 (K): CB 34.166 34.166 32.808 1.358 RESID 97 (K): H 8.467 8.467 8.116 0.351 RESID 98 (T): N 119.993 119.993 113.106 6.887 RESID 98 (T): HA 4.224 4.224 4.495 -0.271 RESID 98 (T): CA 64.670 64.670 61.861 2.809 RESID 98 (T): CB 69.200 69.200 68.907 0.293 RESID 98 (T): H 8.329 8.329 8.289 0.040 RESID 99 (G): N 116.645 116.645 113.516 3.129 RESID 99 (G): CA 45.047 45.047 44.988 0.059 RESID 99 (G): H 9.273 9.273 8.838 0.435 RESID 100 (Y): N 120.784 120.784 120.453 0.331 RESID 100 (Y): HA 4.704 4.704 4.738 -0.034 RESID 100 (Y): CA 57.697 57.697 56.315 1.382 RESID 100 (Y): CB 39.413 39.413 36.934 2.479 RESID 100 (Y): H 8.457 8.457 8.179 0.278 RESID 101 (E): N 119.482 119.482 121.143 -1.661 RESID 101 (E): HA 4.601 4.601 4.484 0.117 RESID 101 (E): CA 61.207 61.207 57.625 3.582 RESID 101 (E): CB 29.648 29.648 30.558 -0.910 RESID 101 (E): H 9.836 9.836 8.350 1.486 RESID 102 (K): N 115.179 115.179 121.117 -5.938 RESID 102 (K): HA 4.295 4.295 4.608 -0.313 RESID 102 (K): CA 54.207 54.207 55.036 -0.829 RESID 102 (K): CB 32.489 32.489 31.747 0.741 RESID 102 (K): H 8.291 8.291 8.063 0.228 RESID 103 (L): N 119.637 119.637 122.221 -2.584 RESID 103 (L): HA 4.385 4.385 4.869 -0.484 RESID 103 (L): CA 56.549 56.549 54.377 2.172 RESID 103 (L): CB 43.864 43.864 44.365 -0.501 RESID 103 (L): H 7.642 7.642 7.993 -0.351 RESID 104 (C): N 129.651 129.651 121.786 7.865 RESID 104 (C): HA 4.498 4.498 5.137 -0.639 RESID 104 (C): CA 58.076 58.076 58.529 -0.453 RESID 104 (C): CB 32.301 32.301 28.170 4.131 RESID 104 (C): H 8.638 8.638 8.969 -0.331 RESID 105 (C): N 120.206 120.206 118.331 1.875 RESID 105 (C): HA 4.806 4.806 4.865 -0.059 RESID 105 (C): CA 58.271 58.271 56.923 1.348 RESID 105 (C): CB 32.062 32.062 30.294 1.768 RESID 105 (C): H 8.158 8.158 8.083 0.075 RESID 106 (L): N 115.513 115.513 120.761 -5.248 RESID 106 (L): HA 4.054 4.054 4.276 -0.222 RESID 106 (L): CA 56.110 56.110 56.727 -0.617 RESID 106 (L): CB 41.227 41.227 42.310 -1.083 RESID 106 (L): H 8.466 8.466 8.311 0.155 RESID 107 (R): N 122.711 122.711 118.774 3.937 RESID 107 (R): HA 3.993 3.993 4.298 -0.305 RESID 107 (R): CA 58.311 58.311 56.400 1.911 RESID 107 (R): CB 28.965 28.965 29.426 -0.461 RESID 107 (R): H 8.131 8.131 8.170 -0.039 RESID 108 (C): N 119.055 119.055 117.974 1.081 RESID 108 (C): HA 4.101 4.101 4.719 -0.618 RESID 108 (C): CA 63.936 63.936 57.442 6.494 RESID 108 (C): CB 30.934 30.934 27.444 3.490 RESID 108 (C): H 8.010 8.010 7.906 0.104 RESID 109 (I): N 107.315 107.315 113.443 -6.128 RESID 109 (I): HA 4.684 4.684 4.453 0.231 RESID 109 (I): CA 60.483 60.483 61.029 -0.546 RESID 109 (I): CB 38.320 38.320 39.051 -0.731 RESID 109 (I): H 7.105 7.105 7.479 -0.374 RESID 110 (Q): N 122.468 122.468 120.700 1.768 RESID 110 (Q): HA 4.268 4.268 4.736 -0.468 RESID 110 (Q): CA 55.981 55.981 54.638 1.343 RESID 110 (Q): CB 29.656 29.656 32.549 -2.893 RESID 110 (Q): H 7.156 7.156 8.115 -0.959 RESID 111 (K): N 124.650 124.650 120.568 4.082 RESID 111 (K): HA 4.246 4.246 4.994 -0.748 RESID 111 (K): CA 56.546 56.546 54.953 1.593 RESID 111 (K): CB 32.846 32.846 35.320 -2.474 RESID 111 (K): H 8.522 8.522 8.351 0.171 RESID 112 (N): N 120.972 120.972 119.592 1.380 RESID 112 (N): HA 4.778 4.778 4.914 -0.136 RESID 112 (N): CA 52.902 52.902 52.132 0.770 RESID 112 (N): CB 39.328 39.328 41.284 -1.956 RESID 112 (N): H 8.360 8.360 8.622 -0.262 RESID 113 (E): N 121.710 121.710 119.309 2.401 RESID 113 (E): HA 4.248 4.248 4.526 -0.278 RESID 113 (E): CA 58.611 58.611 56.147 2.464 RESID 113 (E): CB 29.590 29.590 30.552 -0.962 RESID 113 (E): H 9.023 9.023 8.754 0.269 RESID 114 (T): N 112.186 112.186 114.868 -2.682 RESID 114 (T): HA 4.321 4.321 4.550 -0.229 RESID 114 (T): CA 63.161 63.161 62.650 0.511 RESID 114 (T): CB 69.481 69.481 69.598 -0.117 RESID 114 (T): H 8.112 8.112 8.408 -0.296 RESID 115 (N): N 119.112 119.112 119.161 -0.049 RESID 115 (N): HA 4.829 4.829 4.770 0.059 RESID 115 (N): CA 53.110 53.110 53.774 -0.664 RESID 115 (N): CB 38.659 38.659 39.852 -1.193 RESID 115 (N): H 8.047 8.047 8.497 -0.450 RESID 116 (N): N 117.175 117.175 117.584 -0.409 RESID 116 (N): HA 4.615 4.615 4.863 -0.248 RESID 116 (N): CA 53.965 53.965 51.944 2.021 RESID 116 (N): CB 38.173 38.173 39.991 -1.818 RESID 116 (N): H 8.364 8.364 8.158 0.206 RESID 117 (G): N 107.294 107.294 106.987 0.307 RESID 117 (G): CA 45.882 45.882 44.986 0.896 RESID 117 (G): H 8.264 8.264 8.326 -0.062 RESID 118 (S): N 115.475 115.475 122.008 -6.533 RESID 118 (S): HA 4.586 4.586 4.739 -0.153 RESID 118 (S): CA 57.974 57.974 57.309 0.665 RESID 118 (S): CB 64.479 64.479 63.542 0.936 RESID 118 (S): H 7.905 7.905 8.612 -0.707 RESID 119 (T): N 111.360 111.360 116.039 -4.679 RESID 119 (T): HA 4.450 4.450 4.739 -0.289 RESID 119 (T): CA 61.215 61.215 60.387 0.828 RESID 119 (T): CB 70.569 70.569 71.265 -0.696 RESID 119 (T): H 8.044 8.044 7.663 0.381 RESID 120 (C): N 122.708 122.708 120.870 1.838 RESID 120 (C): HA 4.255 4.255 4.794 -0.539 RESID 120 (C): CA 61.469 61.469 57.266 4.203 RESID 120 (C): CB 30.892 30.892 29.563 1.329 RESID 120 (C): H 8.045 8.045 8.491 -0.446 RESID 121 (I): N 132.463 132.463 123.723 8.740 RESID 121 (I): HA 4.025 4.025 3.810 0.215 RESID 121 (I): CA 63.353 63.353 63.112 0.241 RESID 121 (I): CB 38.222 38.222 37.559 0.662 RESID 121 (I): H 8.237 8.237 8.412 -0.175 RESID 122 (C): N 123.931 123.931 118.114 5.817 RESID 122 (C): HA 4.233 4.233 4.228 0.005 RESID 122 (C): CA 60.230 60.230 60.522 -0.292 RESID 122 (C): CB 30.602 30.602 25.982 4.620 RESID 122 (C): H 9.355 9.355 7.492 1.863 RESID 123 (R): N 119.561 119.561 120.711 -1.150 RESID 123 (R): HA 4.150 4.150 4.379 -0.229 RESID 123 (R): CA 53.177 53.177 57.659 -4.482 RESID 123 (R): CB 27.961 27.961 30.199 -2.238 RESID 123 (R): H 7.677 7.677 7.642 0.035 RESID 124 (V): N 122.794 122.794 121.877 0.917 RESID 124 (V): HA 4.081 4.081 4.101 -0.020 RESID 124 (V): CA 60.647 60.647 60.821 -0.174 RESID 124 (V): CB 32.857 32.857 31.016 1.841 RESID 124 (V): H 7.578 7.578 7.436 0.142 RESID 125 (P): HA 4.263 4.263 4.543 -0.280 RESID 125 (P): CA 63.268 63.268 62.567 0.701 RESID 125 (P): CB 32.379 32.379 32.897 -0.518 RESID 126 (R): N 128.350 128.350 119.295 9.055 RESID 126 (R): HA 3.912 3.912 4.102 -0.190 RESID 126 (R): CA 59.653 59.653 59.387 0.266 RESID 126 (R): CB 29.339 29.339 29.175 0.164 RESID 126 (R): H 9.534 9.534 8.779 0.755 RESID 127 (A): N 119.169 119.169 122.459 -3.290 RESID 127 (A): HA 4.192 4.192 4.127 0.065 RESID 127 (A): CA 55.227 55.227 55.129 0.098 RESID 127 (A): CB 18.363 18.363 17.988 0.375 RESID 127 (A): H 9.263 9.263 8.380 0.883 RESID 128 (Q): N 117.345 117.345 118.164 -0.819 RESID 128 (Q): HA 4.209 4.209 4.084 0.125 RESID 128 (Q): CA 58.506 58.506 58.846 -0.340 RESID 128 (Q): CB 28.220 28.220 28.374 -0.154 RESID 128 (Q): H 7.448 7.448 8.412 -0.964 RESID 129 (L): N 120.561 120.561 120.525 0.036 RESID 129 (L): HA 4.088 4.088 3.890 0.198 RESID 129 (L): CA 57.952 57.952 57.960 -0.008 RESID 129 (L): CB 41.817 41.817 41.865 -0.048 RESID 129 (L): H 7.622 7.622 7.544 0.078 RESID 130 (E): N 119.122 119.122 118.801 0.321 RESID 130 (E): HA 3.956 3.956 3.892 0.064 RESID 130 (E): CA 59.353 59.353 59.872 -0.519 RESID 130 (E): CB 29.337 29.337 29.361 -0.024 RESID 130 (E): H 8.656 8.656 8.641 0.015 RESID 131 (E): N 121.469 121.469 119.101 2.368 RESID 131 (E): HA 4.163 4.163 3.985 0.178 RESID 131 (E): CA 59.288 59.288 59.983 -0.695 RESID 131 (E): CB 29.422 29.422 29.524 -0.102 RESID 131 (E): H 7.922 7.922 7.743 0.179 RESID 132 (E): N 119.241 119.241 118.261 0.980 RESID 132 (E): HA 3.998 3.998 4.033 -0.035 RESID 132 (E): CA 59.327 59.327 59.462 -0.135 RESID 132 (E): CB 29.421 29.421 28.908 0.513 RESID 132 (E): H 8.099 8.099 7.738 0.361 RESID 133 (A): N 121.302 121.302 122.156 -0.854 RESID 133 (A): HA 4.053 4.053 4.034 0.019 RESID 133 (A): CA 54.973 54.973 55.172 -0.199 RESID 133 (A): CB 18.154 18.154 18.339 -0.185 RESID 133 (A): H 7.795 7.795 7.477 0.318 RESID 134 (R): N 118.757 118.757 118.684 0.073 RESID 134 (R): HA 4.143 4.143 4.017 0.126 RESID 134 (R): CA 59.438 59.438 59.357 0.081 RESID 134 (R): CB 30.148 30.148 30.210 -0.062 RESID 134 (R): H 8.145 8.145 7.745 0.400 RESID 135 (K): N 119.496 119.496 119.390 0.106 RESID 135 (K): HA 4.073 4.073 4.151 -0.078 RESID 135 (K): CA 59.327 59.327 58.469 0.858 RESID 135 (K): CB 32.539 32.539 32.391 0.149 RESID 135 (K): H 8.036 8.036 7.953 0.083 RESID 136 (K): N 116.645 116.645 116.996 -0.351 RESID 136 (K): HA 4.362 4.362 4.472 -0.110 RESID 136 (K): CA 56.575 56.575 55.368 1.207 RESID 136 (K): CB 33.629 33.629 32.321 1.308 RESID 136 (K): H 7.682 7.682 7.582 0.100 RESID 137 (G): N 109.349 109.349 109.030 0.319 RESID 137 (G): CA 46.358 46.358 46.241 0.117 RESID 137 (G): H 8.064 8.064 7.636 0.428 RESID 138 (T): N 112.870 112.870 112.249 0.621 RESID 138 (T): HA 4.735 4.735 4.623 0.112 RESID 138 (T): CA 59.308 59.308 60.312 -1.004 RESID 138 (T): CB 70.755 70.755 70.171 0.584 RESID 138 (T): H 8.111 8.111 8.055 0.056 RESID 139 (Q): N 118.177 118.177 119.136 -0.959 RESID 139 (Q): HA 4.609 4.609 4.680 -0.071 RESID 139 (Q): CA 54.435 54.435 55.370 -0.935 RESID 139 (Q): CB 30.777 30.777 30.782 -0.005 RESID 139 (Q): H 8.227 8.227 8.288 -0.061 RESID 140 (V): N 123.601 123.601 118.902 4.699 RESID 140 (V): HA 3.790 3.790 4.387 -0.597 RESID 140 (V): CA 63.934 63.934 62.254 1.680 RESID 140 (V): CB 32.154 32.154 34.228 -2.074 RESID 140 (V): H 8.839 8.839 8.153 0.686 RESID 141 (S): HA 4.524 4.524 4.573 -0.049 RESID 141 (S): CA 57.841 57.841 57.959 -0.117 RESID 141 (S): CB 64.174 64.174 63.656 0.518 RESID 142 (F): N 123.726 123.726 124.919 -1.193 RESID 142 (F): HA 4.458 4.458 4.753 -0.295 RESID 142 (F): CA 58.673 58.673 57.869 0.804 RESID 142 (F): CB 40.055 40.055 41.165 -1.110 RESID 142 (F): H 7.534 7.534 8.155 -0.621 RESID 143 (H): N 126.548 126.548 118.816 7.732 RESID 143 (H): HA 4.336 4.336 4.332 0.004 RESID 143 (H): CA 56.837 56.837 56.272 0.565 RESID 143 (H): CB 31.949 31.949 32.315 -0.366 RESID 143 (H): H 8.308 8.308 7.252 1.056 RESID 144 (Q): N 115.094 115.094 116.467 -1.373 RESID 144 (Q): HA 4.433 4.433 4.669 -0.236 RESID 144 (Q): CA 54.210 54.210 53.343 0.867 RESID 144 (Q): CB 32.925 32.925 31.718 1.207 RESID 144 (Q): H 7.203 7.203 7.039 0.164 RESID 145 (C): N 123.088 123.088 118.022 5.066 RESID 145 (C): HA 4.961 4.961 5.129 -0.168 RESID 145 (C): CA 57.978 57.978 57.050 0.929 RESID 145 (C): CB 33.555 33.555 29.824 3.731 RESID 145 (C): H 8.668 8.668 8.255 0.413 RESID 146 (V): N 113.265 113.265 118.088 -4.823 RESID 146 (V): HA 4.238 4.238 4.183 0.055 RESID 146 (V): CA 64.001 64.001 65.383 -1.382 RESID 146 (V): CB 32.157 32.157 32.067 0.090 RESID 146 (V): H 8.198 8.198 8.325 -0.127 RESID 147 (H): N 120.556 120.556 118.930 1.626 RESID 147 (H): HA 4.604 4.604 4.323 0.281 RESID 147 (H): CA 58.708 58.708 58.194 0.514 RESID 147 (H): CB 32.204 32.204 29.223 2.982 RESID 147 (H): H 7.151 7.151 8.270 -1.119 RESID 148 (C): N 112.110 112.110 112.306 -0.196 RESID 148 (C): HA 4.889 4.889 4.759 0.130 RESID 148 (C): CA 57.952 57.952 55.516 2.436 RESID 148 (C): CB 32.956 32.956 30.274 2.682 RESID 148 (C): H 7.413 7.413 7.283 0.130 RESID 149 (G): N 112.797 112.797 108.287 4.510 RESID 149 (G): CA 45.327 45.327 44.439 0.888 RESID 149 (G): H 6.949 6.949 8.331 -1.382 RESID 150 (C): N 127.277 127.277 120.118 7.159 RESID 150 (C): HA 3.932 3.932 4.552 -0.620 RESID 150 (C): CA 61.362 61.362 57.202 4.160 RESID 150 (C): CB 30.632 30.632 29.934 0.698 RESID 150 (C): H 8.240 8.240 7.135 1.105 RESID 151 (R): N 125.476 125.476 126.799 -1.323 RESID 151 (R): HA 4.775 4.775 4.285 0.490 RESID 151 (R): CA 56.164 56.164 55.038 1.126 RESID 151 (R): CB 30.354 30.354 29.652 0.702 RESID 151 (R): H 8.492 8.492 8.691 -0.199 RESID 152 (G): N 117.275 117.275 108.247 9.028 RESID 152 (G): CA 45.523 45.523 45.428 0.095 RESID 152 (G): H 9.812 9.812 7.578 2.234 RESID 153 (C): N 126.187 126.187 118.814 7.373 RESID 153 (C): HA 4.842 4.842 4.797 0.045 RESID 153 (C): CA 57.130 57.130 55.732 1.398 RESID 153 (C): CB 31.368 31.368 27.880 3.488 RESID 153 (C): H 8.930 8.930 8.133 0.797 RESID 154 (A): N 125.869 125.869 126.797 -0.928 RESID 154 (A): HA 4.159 4.159 5.035 -0.876 RESID 154 (A): CA 53.187 53.187 51.295 1.892 RESID 154 (A): CB 18.937 18.937 20.725 -1.788 RESID 154 (A): H 8.616 8.616 8.537 0.079 RESID 155 (S): N 116.724 116.724 119.926 -3.202 RESID 155 (S): HA 4.283 4.283 4.269 0.014 RESID 155 (S): CA 60.136 60.136 60.631 -0.495 RESID 155 (S): CB 63.575 63.575 63.728 -0.153 RESID 155 (S): H 9.358 9.358 8.722 0.636 RESID 156 (T): N 111.893 111.893 115.508 -3.615 RESID 156 (T): HA 4.358 4.358 4.076 0.282 RESID 156 (T): CA 61.264 61.264 64.363 -3.099 RESID 156 (T): CB 69.999 69.999 69.043 0.956 RESID 156 (T): H 7.638 7.638 8.230 -0.592 N HA C CA CB H RESID 1 (S): -1.184 -0.115 ----- 0.289 -0.988 0.414 RESID 2 (P): ----- 0.000 ----- 0.383 -0.151 ----- RESID 3 (R): 0.601 -0.288 ----- 0.010 0.370 -0.035 RESID 4 (I): 0.536 -0.128 ----- -0.723 -1.074 0.025 RESID 5 (K): -2.663 -0.240 ----- -0.022 0.293 -0.148 RESID 6 (T): 1.783 -0.238 ----- 0.846 -0.539 0.065 RESID 7 (R): 1.919 -0.318 ----- 0.440 -0.365 -0.041 RESID 8 (R): 0.111 -0.504 ----- 0.967 -0.874 -0.047 RESID 9 (S): 2.453 0.033 ----- 0.052 -0.223 -0.581 RESID 10 (K): 1.940 -0.311 ----- 1.348 -1.669 0.416 RESID 11 (P): ----- -0.111 ----- 0.109 -0.151 ----- RESID 12 (A): 1.437 -0.552 ----- 1.150 0.572 0.135 RESID 13 (P): ----- -0.240 ----- 0.285 0.076 ----- RESID 14 (D): -0.961 0.089 ----- -1.197 0.479 -0.514 RESID 15 (G): 5.251 ----- ----- -1.615 ----- 0.208 RESID 16 (F): 0.438 -0.142 ----- 1.291 0.566 -0.163 RESID 17 (E): -3.681 -0.020 ----- -0.144 -0.793 0.865 RESID 18 (K): -1.608 0.092 ----- -0.480 -0.144 -0.477 RESID 19 (I): -0.909 0.015 ----- 1.175 0.936 -0.491 RESID 20 (K): 1.803 -0.263 ----- 1.031 -0.327 0.134 RESID 21 (P): ----- -0.315 ----- 1.785 -0.670 ----- RESID 22 (T): -0.662 -0.173 ----- -0.097 0.611 -1.101 RESID 23 (L): 0.068 0.246 ----- 0.874 -1.300 0.418 RESID 24 (T): 3.897 0.155 ----- 0.488 0.563 1.617 RESID 25 (D): 1.335 0.166 ----- 0.874 -0.467 -0.008 RESID 26 (F): -2.141 0.324 ----- 0.808 0.575 0.031 RESID 27 (E): 1.299 0.068 ----- 0.134 0.541 0.084 RESID 28 (I): 1.278 -0.006 ----- 0.033 0.042 0.986 RESID 29 (Q): -1.014 0.133 ----- 0.623 1.028 0.648 RESID 30 (L): 0.664 0.007 ----- 0.094 0.387 -0.123 RESID 31 (R): 1.466 0.117 ----- -0.669 0.385 -0.324 RESID 32 (D): 0.116 0.171 ----- -0.744 -0.345 0.734 RESID 33 (A): -0.515 0.294 ----- -0.698 0.242 0.645 RESID 34 (Q): -2.724 0.294 ----- -2.264 1.066 -0.908 RESID 35 (K): 1.530 0.133 ----- -1.708 0.748 -0.658 RESID 36 (D): 1.316 -0.015 ----- -2.146 0.608 0.556 RESID 37 (K): 4.011 0.299 ----- -2.014 0.156 0.701 RESID 38 (S): 4.207 -0.021 ----- 0.438 -0.775 0.725 RESID 39 (S): -0.337 -0.232 ----- 1.103 -1.452 0.123 RESID 40 (K): 0.370 0.320 ----- -0.384 0.972 -0.501 RESID 41 (L): 2.853 -0.409 ----- 0.979 0.293 0.076 RESID 42 (A): -0.763 -0.215 ----- 0.739 -0.015 -0.144 RESID 43 (A): 0.506 -0.288 ----- 1.153 -0.679 0.434 RESID 44 (K): -1.563 0.395 ----- -0.348 1.399 -0.421 RESID 45 (S): 1.692 -0.017 ----- -0.332 0.199 -0.134 RESID 46 (N): 0.689 0.228 ----- -1.050 0.148 0.046 RESID 47 (E): -0.268 -0.020 ----- 0.057 0.128 -0.292 RESID 48 (Q): -0.078 0.221 ----- -0.185 0.641 0.622 RESID 49 (L): 0.602 0.205 ----- -0.015 -0.230 0.302 RESID 50 (W): 0.596 0.105 ----- 1.114 0.764 0.571 RESID 51 (E): -0.473 -0.233 ----- 0.853 0.072 0.284 RESID 52 (I): -0.406 -0.056 ----- 0.380 0.416 0.338 RESID 53 (M): 1.041 0.381 ----- -0.409 -0.073 0.515 RESID 54 (Q): 1.609 0.360 ----- 0.660 -1.049 0.621 RESID 55 (L): 2.744 0.141 ----- 0.576 0.801 0.322 RESID 56 (H): 0.837 0.198 ----- 0.401 0.846 0.605 RESID 57 (H): 2.161 -0.189 ----- 1.819 -1.477 0.450 RESID 58 (Q): 0.172 0.041 ----- 0.255 0.888 0.637 RESID 59 (R): 3.154 -0.449 ----- 1.332 ----- 0.679 RESID 60 (S): -0.320 0.206 ----- 3.182 0.402 -0.338 RESID 61 (R): 1.922 0.129 ----- -0.887 -1.126 1.053 RESID 62 (Y): 3.111 0.384 ----- -1.264 -0.379 0.242 RESID 63 (I): 0.777 -0.269 ----- 0.106 -0.216 -0.844 RESID 64 (Y): -1.068 0.302 ----- -1.059 1.217 -0.029 RESID 65 (T): -0.430 -0.480 ----- -1.268 -0.030 0.119 RESID 66 (L): 1.582 -0.507 ----- 0.359 2.159 0.615 RESID 67 (Y): -4.224 0.293 ----- -0.634 0.983 -0.159 RESID 68 (Y): -2.746 -0.523 ----- 1.678 -0.717 0.030 RESID 69 (K): -4.308 0.159 ----- 0.024 -1.656 -0.498 RESID 70 (R): -5.007 0.139 ----- -1.254 0.378 0.004 RESID 71 (K): 0.537 0.233 ----- 0.073 -0.874 -1.035 RESID 72 (A): -3.837 -0.035 ----- 0.864 1.815 0.944 RESID 73 (I): -9.692 ----- ----- ----- 1.431 -0.272 RESID 74 (S): 0.766 -0.392 ----- 0.541 0.886 0.334 RESID 75 (K): -4.775 -0.368 ----- -0.492 -0.251 -0.051 RESID 76 (D): -3.373 0.045 ----- -0.214 0.140 -0.138 RESID 77 (L): 0.287 0.047 ----- 0.023 ----- 0.592 RESID 78 (Y): 1.680 -0.205 ----- 2.219 0.590 -0.016 RESID 79 (D): -2.543 0.047 ----- -0.120 -0.727 0.568 RESID 80 (W): 0.784 0.082 ----- 0.608 0.643 -0.562 RESID 81 (L): 0.881 1.239 ----- 0.690 0.219 0.754 RESID 82 (I): 0.362 0.137 ----- -0.364 -0.038 0.286 RESID 83 (K): 5.641 -0.218 ----- 2.011 -0.798 0.555 RESID 84 (E): -2.422 -0.475 ----- 1.084 0.883 0.836 RESID 85 (K): -7.373 -0.174 ----- 0.638 -2.517 -0.114 RESID 86 (Y): -1.542 -0.318 ----- 2.172 -1.586 0.435 RESID 87 (A): -5.829 0.304 ----- -1.286 2.021 -0.716 RESID 88 (D): 0.518 -0.389 ----- -0.600 -1.631 -0.746 RESID 89 (K): -0.727 -0.410 ----- 0.751 0.207 -0.273 RESID 90 (L): -1.252 -0.009 ----- -0.824 -0.542 0.207 RESID 91 (L): 2.999 -0.243 ----- -0.848 0.093 -0.784 RESID 92 (I): -1.717 -0.597 ----- -0.104 0.461 -0.359 RESID 93 (A): -5.594 -0.120 ----- -0.590 0.031 -0.994 RESID 94 (K): -2.582 0.373 ----- -2.095 -0.662 -0.722 RESID 95 (W): 1.957 0.270 ----- -1.727 -1.121 0.063 RESID 96 (R): -3.813 0.062 ----- -2.120 -0.196 -0.589 RESID 97 (K): 4.638 0.345 ----- -2.296 1.358 0.351 RESID 98 (T): 6.887 -0.271 ----- 2.809 0.293 0.040 RESID 99 (G): 3.129 ----- ----- 0.059 ----- 0.435 RESID 100 (Y): 0.331 -0.034 ----- 1.382 2.479 0.278 RESID 101 (E): -1.661 0.117 ----- 3.582 -0.910 1.486 RESID 102 (K): -5.938 -0.313 ----- -0.829 0.741 0.228 RESID 103 (L): -2.584 -0.484 ----- 2.172 -0.501 -0.351 RESID 104 (C): 7.865 -0.639 ----- -0.453 4.131 -0.331 RESID 105 (C): 1.875 -0.059 ----- 1.348 1.768 0.075 RESID 106 (L): -5.248 -0.222 ----- -0.617 -1.083 0.155 RESID 107 (R): 3.937 -0.305 ----- 1.911 -0.461 -0.039 RESID 108 (C): 1.081 -0.618 ----- 6.494 3.490 0.104 RESID 109 (I): -6.128 0.231 ----- -0.546 -0.731 -0.374 RESID 110 (Q): 1.768 -0.468 ----- 1.343 -2.893 -0.959 RESID 111 (K): 4.082 -0.748 ----- 1.593 -2.474 0.171 RESID 112 (N): 1.380 -0.136 ----- 0.770 -1.956 -0.262 RESID 113 (E): 2.401 -0.278 ----- 2.464 -0.962 0.269 RESID 114 (T): -2.682 -0.229 ----- 0.511 -0.117 -0.296 RESID 115 (N): -0.049 0.059 ----- -0.664 -1.193 -0.450 RESID 116 (N): -0.409 -0.248 ----- 2.021 -1.818 0.206 RESID 117 (G): 0.307 ----- ----- 0.896 ----- -0.062 RESID 118 (S): -6.533 -0.153 ----- 0.665 0.936 -0.707 RESID 119 (T): -4.679 -0.289 ----- 0.828 -0.696 0.381 RESID 120 (C): 1.838 -0.539 ----- 4.203 1.329 -0.446 RESID 121 (I): 8.740 0.215 ----- 0.241 0.662 -0.175 RESID 122 (C): 5.817 0.005 ----- -0.292 4.620 1.863 RESID 123 (R): -1.150 -0.229 ----- -4.482 -2.238 0.035 RESID 124 (V): 0.917 -0.020 ----- -0.174 1.841 0.142 RESID 125 (P): ----- -0.280 ----- 0.701 -0.518 ----- RESID 126 (R): 9.055 -0.190 ----- 0.266 0.164 0.755 RESID 127 (A): -3.290 0.065 ----- 0.098 0.375 0.883 RESID 128 (Q): -0.819 0.125 ----- -0.340 -0.154 -0.964 RESID 129 (L): 0.036 0.198 ----- -0.008 -0.048 0.078 RESID 130 (E): 0.321 0.064 ----- -0.519 -0.024 0.015 RESID 131 (E): 2.368 0.178 ----- -0.695 -0.102 0.179 RESID 132 (E): 0.980 -0.035 ----- -0.135 0.513 0.361 RESID 133 (A): -0.854 0.019 ----- -0.199 -0.185 0.318 RESID 134 (R): 0.073 0.126 ----- 0.081 -0.062 0.400 RESID 135 (K): 0.106 -0.078 ----- 0.858 0.149 0.083 RESID 136 (K): -0.351 -0.110 ----- 1.207 1.308 0.100 RESID 137 (G): 0.319 ----- ----- 0.117 ----- 0.428 RESID 138 (T): 0.621 0.112 ----- -1.004 0.584 0.056 RESID 139 (Q): -0.959 -0.071 ----- -0.935 -0.005 -0.061 RESID 140 (V): 4.699 -0.597 ----- 1.680 -2.074 0.686 RESID 141 (S): ----- -0.049 ----- -0.117 0.518 ----- RESID 142 (F): -1.193 -0.295 ----- 0.804 -1.110 -0.621 RESID 143 (H): 7.732 0.004 ----- 0.565 -0.366 1.056 RESID 144 (Q): -1.373 -0.236 ----- 0.867 1.207 0.164 RESID 145 (C): 5.066 -0.168 ----- 0.929 3.731 0.413 RESID 146 (V): -4.823 0.055 ----- -1.382 0.090 -0.127 RESID 147 (H): 1.626 0.281 ----- 0.514 2.982 -1.119 RESID 148 (C): -0.196 0.130 ----- 2.436 2.682 0.130 RESID 149 (G): 4.510 ----- ----- 0.888 ----- -1.382 RESID 150 (C): 7.159 -0.620 ----- 4.160 0.698 1.105 RESID 151 (R): -1.323 0.490 ----- 1.126 0.702 -0.199 RESID 152 (G): 9.028 ----- ----- 0.095 ----- 2.234 RESID 153 (C): 7.373 0.045 ----- 1.398 3.488 0.797 RESID 154 (A): -0.928 -0.876 ----- 1.892 -1.788 0.079 RESID 155 (S): -3.202 0.014 ----- -0.495 -0.153 0.636 RESID 156 (T): -3.615 0.282 ----- -3.099 0.956 -0.592 DATA CS_STAT_INFO N RMS: 3.259 ppm Count: 150 Average Difference: -0.288 +/- 3.257 ppm DATA CS_STAT_INFO HA RMS: 0.331 ppm Count: 163 Average Difference: 0.050 +/- 0.328 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.392 ppm Count: 156 Average Difference: -0.279 +/- 1.368 ppm DATA CS_STAT_INFO CB RMS: 1.240 ppm Count: 148 Average Difference: -0.139 +/- 1.237 ppm DATA CS_STAT_INFO HN RMS: 0.586 ppm Count: 150 Average Difference: -0.100 +/- 0.580 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 0 (G): CA 43.750 43.750 44.582 -0.832 RESID 1 (S): N 117.201 117.201 117.408 -0.207 RESID 1 (S): HA 4.809 4.809 4.920 -0.111 RESID 1 (S): CA 56.525 56.525 56.988 -0.463 RESID 1 (S): CB 63.385 63.385 63.581 -0.196 RESID 1 (S): H 8.381 8.381 8.465 -0.084 RESID 2 (P): HA 4.468 4.468 4.432 0.036 RESID 2 (P): CA 63.292 63.292 64.379 -1.087 RESID 2 (P): CB 32.174 32.174 32.259 -0.085 RESID 3 (R): N 121.649 121.649 117.462 4.187 RESID 3 (R): HA 4.324 4.324 4.549 -0.225 RESID 3 (R): CA 56.226 56.226 56.092 0.134 RESID 3 (R): CB 30.732 30.732 31.442 -0.710 RESID 3 (R): H 8.428 8.428 8.318 0.110 RESID 4 (I): N 122.500 122.500 120.084 2.416 RESID 4 (I): HA 4.181 4.181 4.431 -0.250 RESID 4 (I): CA 60.943 60.943 60.290 0.653 RESID 4 (I): CB 38.751 38.751 40.118 -1.367 RESID 4 (I): H 8.165 8.165 7.751 0.414 RESID 5 (K): N 126.237 126.237 126.082 0.155 RESID 5 (K): HA 4.402 4.402 4.673 -0.271 RESID 5 (K): CA 56.422 56.422 55.727 0.695 RESID 5 (K): CB 33.130 33.130 33.543 -0.413 RESID 5 (K): H 8.500 8.500 8.380 0.120 RESID 6 (T): N 116.495 116.495 115.229 1.266 RESID 6 (T): HA 4.323 4.323 4.513 -0.190 RESID 6 (T): CA 61.918 61.918 61.761 0.157 RESID 6 (T): CB 69.963 69.963 70.156 -0.193 RESID 6 (T): H 8.194 8.194 8.351 -0.157 RESID 7 (R): N 124.128 124.128 125.372 -1.244 RESID 7 (R): HA 4.396 4.396 4.598 -0.202 RESID 7 (R): CA 56.128 56.128 56.326 -0.198 RESID 7 (R): CB 30.953 30.953 30.467 0.486 RESID 7 (R): H 8.458 8.458 8.629 -0.171 RESID 8 (R): N 123.384 123.384 122.225 1.159 RESID 8 (R): HA 4.424 4.424 4.403 0.021 RESID 8 (R): CA 56.011 56.011 56.276 -0.265 RESID 8 (R): CB 31.058 31.058 30.963 0.095 RESID 8 (R): H 8.526 8.526 8.590 -0.064 RESID 9 (S): N 118.446 118.446 114.171 4.275 RESID 9 (S): HA 4.473 4.473 4.663 -0.190 RESID 9 (S): CA 58.568 58.568 57.261 1.307 RESID 9 (S): CB 63.986 63.986 65.505 -1.519 RESID 9 (S): H 8.450 8.450 7.933 0.517 RESID 10 (K): N 124.117 124.117 120.238 3.879 RESID 10 (K): HA 4.673 4.673 4.955 -0.282 RESID 10 (K): CA 54.412 54.412 53.508 0.904 RESID 10 (K): CB 32.693 32.693 33.888 -1.195 RESID 10 (K): H 8.426 8.426 8.756 -0.330 RESID 11 (P): HA 4.360 4.360 4.481 -0.121 RESID 11 (P): CA 62.861 62.861 62.796 0.065 RESID 11 (P): CB 32.106 32.106 32.162 -0.056 RESID 12 (A): N 124.420 124.420 123.011 1.409 RESID 12 (A): HA 2.889 2.889 3.291 -0.402 RESID 12 (A): CA 49.735 49.735 48.812 0.923 RESID 12 (A): CB 18.066 18.066 17.102 0.964 RESID 12 (A): H 7.890 7.890 7.756 0.134 RESID 13 (P): HA 4.207 4.207 4.428 -0.221 RESID 13 (P): CA 62.111 62.111 61.733 0.378 RESID 13 (P): CB 32.582 32.582 32.435 0.147 RESID 14 (D): N 119.535 119.535 120.382 -0.847 RESID 14 (D): HA 4.379 4.379 4.286 0.093 RESID 14 (D): CA 56.427 56.427 57.626 -1.199 RESID 14 (D): CB 41.177 41.177 40.501 0.676 RESID 14 (D): H 8.206 8.206 8.712 -0.506 RESID 15 (G): N 113.273 113.273 107.888 5.385 RESID 15 (G): CA 45.146 45.146 46.767 -1.621 RESID 15 (G): H 8.723 8.723 8.494 0.229 RESID 16 (F): N 123.113 123.113 122.705 0.408 RESID 16 (F): HA 4.125 4.125 4.258 -0.133 RESID 16 (F): CA 60.715 60.715 59.530 1.185 RESID 16 (F): CB 39.639 39.639 39.135 0.504 RESID 16 (F): H 8.127 8.127 8.296 -0.169 RESID 17 (E): N 115.695 115.695 119.442 -3.747 RESID 17 (E): HA 3.768 3.768 3.879 -0.111 RESID 17 (E): CA 59.234 59.234 59.236 -0.002 RESID 17 (E): CB 28.495 28.495 29.227 -0.732 RESID 17 (E): H 9.088 9.088 8.170 0.918 RESID 18 (K): N 115.887 115.887 117.799 -1.912 RESID 18 (K): HA 4.165 4.165 4.070 0.095 RESID 18 (K): CA 58.249 58.249 58.853 -0.605 RESID 18 (K): CB 32.725 32.725 32.889 -0.164 RESID 18 (K): H 7.285 7.285 7.707 -0.422 RESID 19 (I): N 110.277 110.277 111.396 -1.119 RESID 19 (I): HA 4.722 4.722 4.654 0.068 RESID 19 (I): CA 61.093 61.093 59.965 1.128 RESID 19 (I): CB 39.139 39.139 38.135 1.004 RESID 19 (I): H 7.031 7.031 7.474 -0.443 RESID 20 (K): N 124.540 124.540 122.716 1.824 RESID 20 (K): HA 3.603 3.603 3.782 -0.179 RESID 20 (K): CA 60.917 60.917 59.770 1.147 RESID 20 (K): CB 30.210 30.210 30.476 -0.266 RESID 20 (K): H 7.666 7.666 7.531 0.135 RESID 21 (P): HA 4.292 4.292 4.533 -0.241 RESID 21 (P): CA 66.990 66.990 65.447 1.543 RESID 21 (P): CB 30.779 30.779 31.365 -0.586 RESID 22 (T): N 114.917 114.917 115.385 -0.468 RESID 22 (T): HA 3.866 3.866 4.044 -0.178 RESID 22 (T): CA 66.575 66.575 66.562 0.013 RESID 22 (T): CB 68.731 68.731 68.485 0.246 RESID 22 (T): H 7.331 7.331 8.297 -0.966 RESID 23 (L): N 120.152 120.152 120.561 -0.409 RESID 23 (L): HA 4.397 4.397 3.956 0.441 RESID 23 (L): CA 58.740 58.740 57.812 0.928 RESID 23 (L): CB 40.489 40.489 41.850 -1.361 RESID 23 (L): H 7.991 7.991 7.468 0.523 RESID 24 (T): N 119.365 119.365 115.636 3.729 RESID 24 (T): HA 4.095 4.095 3.938 0.157 RESID 24 (T): CA 66.834 66.834 67.216 -0.382 RESID 24 (T): CB 68.614 68.614 68.384 0.230 RESID 24 (T): H 9.175 9.175 7.441 1.734 RESID 25 (D): N 122.865 122.865 121.776 1.089 RESID 25 (D): HA 4.483 4.483 4.387 0.096 RESID 25 (D): CA 58.158 58.158 57.939 0.219 RESID 25 (D): CB 40.329 40.329 40.384 -0.055 RESID 25 (D): H 7.714 7.714 7.877 -0.163 RESID 26 (F): N 116.182 116.182 118.286 -2.104 RESID 26 (F): HA 4.457 4.457 4.167 0.290 RESID 26 (F): CA 62.531 62.531 61.902 0.629 RESID 26 (F): CB 39.468 39.468 38.899 0.569 RESID 26 (F): H 7.816 7.816 7.923 -0.107 RESID 27 (E): N 120.107 120.107 119.109 0.998 RESID 27 (E): HA 4.113 4.113 4.037 0.076 RESID 27 (E): CA 59.852 59.852 59.953 -0.101 RESID 27 (E): CB 29.692 29.692 29.089 0.603 RESID 27 (E): H 8.068 8.068 7.887 0.181 RESID 28 (I): N 121.494 121.494 119.970 1.524 RESID 28 (I): HA 3.718 3.718 3.755 -0.037 RESID 28 (I): CA 65.002 65.002 65.061 -0.059 RESID 28 (I): CB 38.023 38.023 37.883 0.140 RESID 28 (I): H 8.531 8.531 7.361 1.170 RESID 29 (Q): N 118.941 118.941 120.174 -1.233 RESID 29 (Q): HA 4.180 4.180 4.046 0.134 RESID 29 (Q): CA 59.507 59.507 58.775 0.732 RESID 29 (Q): CB 29.783 29.783 28.641 1.142 RESID 29 (Q): H 8.117 8.117 7.589 0.528 RESID 30 (L): N 121.724 121.724 121.035 0.689 RESID 30 (L): HA 4.032 4.032 3.978 0.054 RESID 30 (L): CA 58.333 58.333 58.355 -0.022 RESID 30 (L): CB 42.339 42.339 41.944 0.395 RESID 30 (L): H 8.677 8.677 8.791 -0.114 RESID 31 (R): N 120.629 120.629 119.647 0.982 RESID 31 (R): HA 4.105 4.105 3.873 0.232 RESID 31 (R): CA 59.340 59.340 60.230 -0.890 RESID 31 (R): CB 30.044 30.044 29.758 0.286 RESID 31 (R): H 8.227 8.227 8.560 -0.333 RESID 32 (D): N 120.233 120.233 119.803 0.430 RESID 32 (D): HA 4.484 4.484 4.379 0.105 RESID 32 (D): CA 57.199 57.199 57.600 -0.401 RESID 32 (D): CB 40.202 40.202 40.544 -0.342 RESID 32 (D): H 8.407 8.407 7.732 0.675 RESID 33 (A): N 121.939 121.939 122.308 -0.369 RESID 33 (A): HA 4.321 4.321 4.032 0.289 RESID 33 (A): CA 54.207 54.207 55.179 -0.973 RESID 33 (A): CB 18.738 18.738 18.286 0.452 RESID 33 (A): H 8.057 8.057 7.521 0.536 RESID 34 (Q): N 114.736 114.736 117.501 -2.765 RESID 34 (Q): HA 4.248 4.248 4.028 0.220 RESID 34 (Q): CA 56.567 56.567 58.968 -2.401 RESID 34 (Q): CB 29.743 29.743 28.623 1.120 RESID 34 (Q): H 7.746 7.746 8.598 -0.852 RESID 35 (K): N 120.534 120.534 119.189 1.345 RESID 35 (K): HA 4.232 4.232 4.251 -0.019 RESID 35 (K): CA 57.427 57.427 58.467 -1.040 RESID 35 (K): CB 32.887 32.887 32.634 0.253 RESID 35 (K): H 7.570 7.570 8.112 -0.542 RESID 36 (D): N 120.943 120.943 121.030 -0.087 RESID 36 (D): HA 4.595 4.595 4.366 0.229 RESID 36 (D): CA 54.983 54.983 57.336 -2.353 RESID 36 (D): CB 41.129 41.129 40.849 0.280 RESID 36 (D): H 8.375 8.375 8.516 -0.141 RESID 37 (K): N 122.598 122.598 119.336 3.262 RESID 37 (K): HA 4.365 4.365 4.068 0.297 RESID 37 (K): CA 56.725 56.725 58.451 -1.726 RESID 37 (K): CB 32.823 32.823 32.544 0.279 RESID 37 (K): H 8.446 8.446 7.771 0.675 RESID 38 (S): N 115.849 115.849 111.931 3.918 RESID 38 (S): HA 4.423 4.423 4.645 -0.222 RESID 38 (S): CA 59.193 59.193 58.195 0.998 RESID 38 (S): CB 63.744 63.744 63.323 0.421 RESID 38 (S): H 8.392 8.392 7.640 0.752 RESID 39 (S): N 117.258 117.258 116.667 0.591 RESID 39 (S): HA 4.445 4.445 4.498 -0.053 RESID 39 (S): CA 58.933 58.933 58.468 0.465 RESID 39 (S): CB 63.711 63.711 64.115 -0.404 RESID 39 (S): H 8.283 8.283 8.054 0.229 RESID 40 (K): N 122.427 122.427 123.679 -1.252 RESID 40 (K): HA 4.321 4.321 4.476 -0.155 RESID 40 (K): CA 56.847 56.847 55.358 1.489 RESID 40 (K): CB 32.764 32.764 33.093 -0.329 RESID 40 (K): H 8.263 8.263 7.871 0.392 RESID 41 (L): N 121.281 121.281 124.883 -3.602 RESID 41 (L): HA 4.308 4.308 4.558 -0.250 RESID 41 (L): CA 55.335 55.335 54.923 0.412 RESID 41 (L): CB 42.212 42.212 42.236 -0.024 RESID 41 (L): H 8.068 8.068 8.729 -0.661 RESID 42 (A): N 123.964 123.964 123.595 0.369 RESID 42 (A): HA 4.274 4.274 4.556 -0.282 RESID 42 (A): CA 52.851 52.851 52.374 0.477 RESID 42 (A): CB 19.135 19.135 19.366 -0.231 RESID 42 (A): H 8.111 8.111 8.196 -0.085 RESID 43 (A): N 122.146 122.146 122.242 -0.096 RESID 43 (A): HA 4.297 4.297 4.543 -0.246 RESID 43 (A): CA 52.727 52.727 51.695 1.032 RESID 43 (A): CB 19.318 19.318 19.976 -0.658 RESID 43 (A): H 8.101 8.101 7.555 0.546 RESID 44 (K): N 119.454 119.454 118.786 0.668 RESID 44 (K): HA 4.349 4.349 3.990 0.359 RESID 44 (K): CA 56.267 56.267 56.945 -0.678 RESID 44 (K): CB 32.825 32.825 30.838 1.987 RESID 44 (K): H 8.198 8.198 8.463 -0.265 RESID 45 (S): N 116.660 116.660 112.856 3.804 RESID 45 (S): HA 4.368 4.368 4.445 -0.077 RESID 45 (S): CA 58.477 58.477 58.237 0.240 RESID 45 (S): CB 64.063 64.063 64.468 -0.405 RESID 45 (S): H 8.251 8.251 8.200 0.051 RESID 46 (N): N 120.516 120.516 120.740 -0.224 RESID 46 (N): HA 4.361 4.361 4.220 0.141 RESID 46 (N): CA 54.657 54.657 56.021 -1.364 RESID 46 (N): CB 37.649 37.649 37.934 -0.285 RESID 46 (N): H 8.498 8.498 8.516 -0.018 RESID 47 (E): N 117.964 117.964 117.253 0.711 RESID 47 (E): HA 3.350 3.350 2.971 0.379 RESID 47 (E): CA 59.213 59.213 58.944 0.269 RESID 47 (E): CB 28.998 28.998 28.931 0.067 RESID 47 (E): H 8.016 8.016 8.348 -0.332 RESID 48 (Q): N 119.468 119.468 119.188 0.280 RESID 48 (Q): HA 4.250 4.250 4.280 -0.030 RESID 48 (Q): CA 58.529 58.529 58.176 0.353 RESID 48 (Q): CB 28.902 28.902 28.200 0.703 RESID 48 (Q): H 7.892 7.892 7.356 0.536 RESID 49 (L): N 120.145 120.145 120.023 0.122 RESID 49 (L): HA 4.232 4.232 3.929 0.303 RESID 49 (L): CA 57.479 57.479 57.901 -0.422 RESID 49 (L): CB 41.391 41.391 41.852 -0.461 RESID 49 (L): H 7.699 7.699 7.326 0.373 RESID 50 (W): N 119.596 119.596 117.733 1.863 RESID 50 (W): HA 4.520 4.520 4.503 0.017 RESID 50 (W): CA 58.353 58.353 57.376 0.977 RESID 50 (W): CB 28.880 28.880 27.893 0.987 RESID 50 (W): H 8.385 8.385 7.495 0.890 RESID 51 (E): N 119.362 119.362 118.860 0.502 RESID 51 (E): HA 4.145 4.145 4.087 0.058 RESID 51 (E): CA 60.035 60.035 59.399 0.636 RESID 51 (E): CB 29.675 29.675 29.271 0.404 RESID 51 (E): H 8.223 8.223 7.810 0.413 RESID 52 (I): N 119.018 119.018 120.151 -1.133 RESID 52 (I): HA 3.673 3.673 3.716 -0.043 RESID 52 (I): CA 65.511 65.511 65.295 0.216 RESID 52 (I): CB 38.532 38.532 38.188 0.344 RESID 52 (I): H 7.801 7.801 7.581 0.220 RESID 53 (M): N 118.133 118.133 116.751 1.382 RESID 53 (M): HA 4.452 4.452 4.065 0.387 RESID 53 (M): CA 58.216 58.216 58.677 -0.461 RESID 53 (M): CB 31.838 31.838 31.877 -0.039 RESID 53 (M): H 8.411 8.411 7.509 0.902 RESID 54 (Q): N 120.855 120.855 118.777 2.078 RESID 54 (Q): HA 4.333 4.333 4.070 0.263 RESID 54 (Q): CA 59.004 59.004 58.640 0.364 RESID 54 (Q): CB 27.824 27.824 28.832 -1.008 RESID 54 (Q): H 8.860 8.860 8.564 0.296 RESID 55 (L): N 122.788 122.788 120.045 2.743 RESID 55 (L): HA 4.302 4.302 4.170 0.132 RESID 55 (L): CA 58.685 58.685 57.933 0.752 RESID 55 (L): CB 42.695 42.695 41.748 0.946 RESID 55 (L): H 8.298 8.298 8.152 0.146 RESID 56 (H): N 118.426 118.426 118.134 0.292 RESID 56 (H): HA 4.317 4.317 4.228 0.089 RESID 56 (H): CA 60.732 60.732 59.733 0.999 RESID 56 (H): CB 30.530 30.530 29.447 1.083 RESID 56 (H): H 8.416 8.416 7.799 0.617 RESID 57 (H): N 121.197 121.197 119.312 1.885 RESID 57 (H): HA 4.318 4.318 4.456 -0.138 RESID 57 (H): CA 60.739 60.739 58.711 2.028 RESID 57 (H): CB 28.726 28.726 30.096 -1.370 RESID 57 (H): H 8.608 8.608 8.259 0.349 RESID 58 (Q): N 118.739 118.739 118.425 0.314 RESID 58 (Q): HA 4.202 4.202 4.175 0.027 RESID 58 (Q): CA 59.507 59.507 59.249 0.258 RESID 58 (Q): CB 29.111 29.111 28.563 0.548 RESID 58 (Q): H 9.206 9.206 8.307 0.899 RESID 59 (R): N 122.498 122.498 120.258 2.240 RESID 59 (R): HA 3.437 3.437 3.714 -0.277 RESID 59 (R): CA 60.361 60.361 59.417 0.944 RESID 59 (R): H 8.623 8.623 8.268 0.355 RESID 60 (S): N 114.930 114.930 115.448 -0.518 RESID 60 (S): HA 4.515 4.515 4.239 0.276 RESID 60 (S): CA 64.832 64.832 62.099 2.733 RESID 60 (S): CB 63.583 63.583 62.809 0.775 RESID 60 (S): H 7.993 7.993 8.471 -0.478 RESID 61 (R): N 124.417 124.417 122.535 1.882 RESID 61 (R): HA 4.204 4.204 4.032 0.172 RESID 61 (R): CA 58.852 58.852 59.716 -0.864 RESID 61 (R): CB 29.077 29.077 30.163 -1.086 RESID 61 (R): H 9.569 9.569 8.550 1.019 RESID 62 (Y): N 124.484 124.484 121.095 3.389 RESID 62 (Y): HA 4.676 4.676 4.284 0.392 RESID 62 (Y): CA 61.006 61.006 61.985 -0.979 RESID 62 (Y): CB 38.392 38.392 38.703 -0.311 RESID 62 (Y): H 8.622 8.622 8.157 0.465 RESID 63 (I): N 119.789 119.789 119.070 0.719 RESID 63 (I): HA 3.492 3.492 3.751 -0.259 RESID 63 (I): CA 65.693 65.693 65.668 0.025 RESID 63 (I): CB 38.023 38.023 38.232 -0.209 RESID 63 (I): H 7.588 7.588 8.361 -0.773 RESID 64 (Y): N 120.485 120.485 121.206 -0.721 RESID 64 (Y): HA 4.577 4.577 4.241 0.336 RESID 64 (Y): CA 61.759 61.759 62.525 -0.766 RESID 64 (Y): CB 39.772 39.772 38.597 1.175 RESID 64 (Y): H 9.166 9.166 9.148 0.018 RESID 65 (T): N 117.072 117.072 117.333 -0.261 RESID 65 (T): HA 3.562 3.562 4.006 -0.444 RESID 65 (T): CA 67.016 67.016 67.567 -0.551 RESID 65 (T): CB 68.711 68.711 68.868 -0.157 RESID 65 (T): H 8.987 8.987 8.848 0.139 RESID 66 (L): N 122.107 122.107 120.423 1.684 RESID 66 (L): HA 3.782 3.782 4.250 -0.468 RESID 66 (L): CA 58.476 58.476 58.068 0.408 RESID 66 (L): CB 43.183 43.183 41.007 2.176 RESID 66 (L): H 8.286 8.286 7.695 0.591 RESID 67 (Y): N 115.264 115.264 119.463 -4.199 RESID 67 (Y): HA 4.344 4.344 4.053 0.291 RESID 67 (Y): CA 60.830 60.830 61.441 -0.611 RESID 67 (Y): CB 40.376 40.376 39.430 0.946 RESID 67 (Y): H 7.983 7.983 8.191 -0.208 RESID 68 (Y): N 113.945 113.945 116.548 -2.603 RESID 68 (Y): HA 3.699 3.699 4.227 -0.528 RESID 68 (Y): CA 62.030 62.030 60.156 1.874 RESID 68 (Y): CB 38.046 38.046 38.719 -0.673 RESID 68 (Y): H 8.297 8.297 8.227 0.070 RESID 69 (K): N 114.346 114.346 118.617 -4.271 RESID 69 (K): HA 4.564 4.564 4.385 0.179 RESID 69 (K): CA 56.821 56.821 56.745 0.076 RESID 69 (K): CB 31.980 31.980 33.654 -1.674 RESID 69 (K): H 7.084 7.084 7.592 -0.508 RESID 70 (R): N 114.676 114.676 119.831 -5.155 RESID 70 (R): HA 4.251 4.251 4.136 0.115 RESID 70 (R): CA 56.314 56.314 57.447 -1.133 RESID 70 (R): CB 31.128 31.128 30.700 0.428 RESID 70 (R): H 8.178 8.178 8.156 0.022 RESID 71 (K): N 115.371 115.371 115.766 -0.395 RESID 71 (K): HA 4.036 4.036 3.794 0.242 RESID 71 (K): CA 57.121 57.121 57.204 -0.083 RESID 71 (K): CB 28.897 28.897 30.457 -1.560 RESID 71 (K): H 6.843 6.843 7.849 -1.006 RESID 72 (A): N 117.701 117.701 120.988 -3.287 RESID 72 (A): HA 4.395 4.395 4.470 -0.075 RESID 72 (A): CA 52.597 52.597 51.634 0.963 RESID 72 (A): CB 21.560 21.560 20.032 1.528 RESID 72 (A): H 8.560 8.560 7.653 0.907 RESID 73 (I): N 107.605 107.605 115.968 -8.363 RESID 73 (I): CB 42.724 42.724 41.891 0.833 RESID 73 (I): H 7.074 7.074 7.508 -0.434 RESID 74 (S): N 118.425 118.425 118.151 0.274 RESID 74 (S): HA 4.484 4.484 4.889 -0.405 RESID 74 (S): CA 57.082 57.082 57.088 -0.006 RESID 74 (S): CB 65.396 65.396 64.833 0.563 RESID 74 (S): H 8.797 8.797 8.517 0.280 RESID 75 (K): N 121.891 121.891 124.825 -2.934 RESID 75 (K): HA 3.851 3.851 4.175 -0.324 RESID 75 (K): CA 59.624 59.624 60.076 -0.452 RESID 75 (K): CB 32.368 32.368 32.522 -0.154 RESID 75 (K): H 9.024 9.024 9.107 -0.083 RESID 76 (D): N 115.908 115.908 118.548 -2.640 RESID 76 (D): HA 4.423 4.423 4.410 0.013 RESID 76 (D): CA 57.362 57.362 57.336 0.026 RESID 76 (D): CB 40.391 40.391 40.231 0.160 RESID 76 (D): H 8.161 8.161 8.486 -0.325 RESID 77 (L): N 121.705 121.705 121.373 0.332 RESID 77 (L): HA 4.180 4.180 4.117 0.063 RESID 77 (L): CA 57.818 57.818 57.832 -0.014 RESID 77 (L): H 8.345 8.345 7.738 0.607 RESID 78 (Y): N 121.511 121.511 119.922 1.589 RESID 78 (Y): HA 3.789 3.789 4.001 -0.212 RESID 78 (Y): CA 62.857 62.857 60.636 2.221 RESID 78 (Y): CB 38.369 38.369 37.753 0.616 RESID 78 (Y): H 8.598 8.598 8.631 -0.033 RESID 79 (D): N 117.189 117.189 119.725 -2.536 RESID 79 (D): HA 4.066 4.066 4.017 0.049 RESID 79 (D): CA 57.219 57.219 56.892 0.327 RESID 79 (D): CB 40.003 40.003 40.601 -0.598 RESID 79 (D): H 9.106 9.106 8.537 0.569 RESID 80 (W): N 123.400 123.400 122.574 0.826 RESID 80 (W): HA 4.160 4.160 4.117 0.043 RESID 80 (W): CA 62.368 62.368 61.862 0.506 RESID 80 (W): CB 29.969 29.969 29.358 0.611 RESID 80 (W): H 7.931 7.931 8.478 -0.547 RESID 81 (L): N 119.674 119.674 118.741 0.933 RESID 81 (L): HA 3.971 3.971 2.702 1.269 RESID 81 (L): CA 58.294 58.294 57.590 0.704 RESID 81 (L): CB 41.818 41.818 41.539 0.279 RESID 81 (L): H 8.814 8.814 8.235 0.579 RESID 82 (I): N 118.746 118.746 119.178 -0.432 RESID 82 (I): HA 3.861 3.861 3.890 -0.029 RESID 82 (I): CA 62.734 62.734 64.166 -1.432 RESID 82 (I): CB 36.236 36.236 37.979 -1.743 RESID 82 (I): H 7.886 7.886 7.595 0.291 RESID 83 (K): N 124.819 124.819 118.913 5.906 RESID 83 (K): HA 3.911 3.911 4.104 -0.193 RESID 83 (K): CA 59.643 59.643 57.950 1.692 RESID 83 (K): CB 32.027 32.027 32.726 -0.699 RESID 83 (K): H 8.224 8.224 7.563 0.661 RESID 84 (E): N 115.404 115.404 118.560 -3.156 RESID 84 (E): HA 3.841 3.841 4.213 -0.372 RESID 84 (E): CA 55.582 55.582 55.166 0.416 RESID 84 (E): CB 29.459 29.459 28.473 0.986 RESID 84 (E): H 8.138 8.138 7.205 0.933 RESID 85 (K): N 111.563 111.563 118.223 -6.660 RESID 85 (K): HA 3.820 3.820 3.940 -0.120 RESID 85 (K): CA 57.890 57.890 57.354 0.536 RESID 85 (K): CB 28.005 28.005 30.342 -2.337 RESID 85 (K): H 7.719 7.719 7.948 -0.229 RESID 86 (Y): N 116.916 116.916 118.262 -1.346 RESID 86 (Y): HA 4.137 4.137 4.471 -0.334 RESID 86 (Y): CA 61.228 61.228 59.050 2.178 RESID 86 (Y): CB 39.535 39.535 40.536 -1.001 RESID 86 (Y): H 8.521 8.521 7.867 0.654 RESID 87 (A): N 113.715 113.715 118.303 -4.588 RESID 87 (A): HA 4.738 4.738 4.657 0.081 RESID 87 (A): CA 49.121 49.121 50.715 -1.594 RESID 87 (A): CB 23.295 23.295 21.787 1.508 RESID 87 (A): H 6.959 6.959 7.887 -0.928 RESID 88 (D): N 119.344 119.344 119.466 -0.122 RESID 88 (D): HA 4.544 4.544 4.895 -0.351 RESID 88 (D): CA 52.714 52.714 53.310 -0.596 RESID 88 (D): CB 41.845 41.845 43.310 -1.465 RESID 88 (D): H 7.870 7.870 8.666 -0.796 RESID 89 (K): N 125.312 125.312 126.478 -1.166 RESID 89 (K): HA 3.834 3.834 4.129 -0.295 RESID 89 (K): CA 59.409 59.409 59.805 -0.396 RESID 89 (K): CB 32.848 32.848 32.571 0.277 RESID 89 (K): H 8.467 8.467 8.758 -0.291 RESID 90 (L): N 119.899 119.899 120.568 -0.669 RESID 90 (L): HA 4.023 4.023 4.074 -0.051 RESID 90 (L): CA 57.049 57.049 57.862 -0.813 RESID 90 (L): CB 41.099 41.099 41.461 -0.362 RESID 90 (L): H 8.076 8.076 8.010 0.066 RESID 91 (L): N 123.148 123.148 120.213 2.935 RESID 91 (L): HA 3.498 3.498 3.782 -0.284 RESID 91 (L): CA 56.971 56.971 57.816 -0.845 RESID 91 (L): CB 41.823 41.823 41.665 0.158 RESID 91 (L): H 7.120 7.120 7.762 -0.642 RESID 92 (I): N 116.780 116.780 118.614 -1.834 RESID 92 (I): HA 3.265 3.265 3.874 -0.609 RESID 92 (I): CA 65.178 65.178 65.387 -0.209 RESID 92 (I): CB 38.209 38.209 37.801 0.408 RESID 92 (I): H 7.384 7.384 7.747 -0.363 RESID 93 (A): N 117.061 117.061 122.452 -5.391 RESID 93 (A): HA 3.930 3.930 4.052 -0.122 RESID 93 (A): CA 54.839 54.839 55.521 -0.682 RESID 93 (A): CB 18.125 18.125 18.147 -0.022 RESID 93 (A): H 7.437 7.437 8.727 -1.290 RESID 94 (K): N 116.036 116.036 118.834 -2.798 RESID 94 (K): HA 3.803 3.803 3.521 0.282 RESID 94 (K): CA 56.945 56.945 58.434 -1.489 RESID 94 (K): CB 31.047 31.047 31.552 -0.505 RESID 94 (K): H 7.012 7.012 7.588 -0.576 RESID 95 (W): N 118.700 118.700 116.546 2.154 RESID 95 (W): HA 4.814 4.814 4.520 0.294 RESID 95 (W): CA 57.136 57.136 59.264 -2.128 RESID 95 (W): CB 28.171 28.171 29.035 -0.864 RESID 95 (W): H 7.611 7.611 7.457 0.154 RESID 96 (R): N 113.031 113.031 116.482 -3.451 RESID 96 (R): HA 4.233 4.233 4.239 -0.006 RESID 96 (R): CA 56.234 56.234 58.163 -1.929 RESID 96 (R): CB 30.245 30.245 30.664 -0.419 RESID 96 (R): H 7.066 7.066 7.529 -0.463 RESID 97 (K): N 123.252 123.252 119.117 4.135 RESID 97 (K): HA 4.634 4.634 4.276 0.358 RESID 97 (K): CA 54.937 54.937 57.029 -2.092 RESID 97 (K): CB 34.166 34.166 32.836 1.330 RESID 97 (K): H 8.467 8.467 8.016 0.451 RESID 98 (T): N 119.993 119.993 114.781 5.212 RESID 98 (T): HA 4.224 4.224 4.438 -0.214 RESID 98 (T): CA 64.670 64.670 62.388 2.282 RESID 98 (T): CB 69.200 69.200 69.342 -0.142 RESID 98 (T): H 8.329 8.329 8.287 0.042 RESID 99 (G): N 116.645 116.645 113.340 3.305 RESID 99 (G): CA 45.047 45.047 44.851 0.196 RESID 99 (G): H 9.273 9.273 8.734 0.539 RESID 100 (Y): N 120.784 120.784 118.853 1.931 RESID 100 (Y): HA 4.704 4.704 4.801 -0.097 RESID 100 (Y): CA 57.697 57.697 56.162 1.535 RESID 100 (Y): CB 39.413 39.413 37.606 1.807 RESID 100 (Y): H 8.457 8.457 8.128 0.329 RESID 101 (E): N 119.482 119.482 122.520 -3.038 RESID 101 (E): HA 4.601 4.601 4.532 0.069 RESID 101 (E): CA 61.207 61.207 56.889 4.318 RESID 101 (E): CB 29.648 29.648 30.574 -0.926 RESID 101 (E): H 9.836 9.836 8.589 1.247 RESID 102 (K): N 115.179 115.179 120.982 -5.803 RESID 102 (K): HA 4.295 4.295 4.699 -0.404 RESID 102 (K): CA 54.207 54.207 55.604 -1.397 RESID 102 (K): CB 32.489 32.489 32.816 -0.327 RESID 102 (K): H 8.291 8.291 8.191 0.100 RESID 103 (L): N 119.637 119.637 117.133 2.504 RESID 103 (L): HA 4.385 4.385 5.007 -0.622 RESID 103 (L): CA 56.549 56.549 53.776 2.773 RESID 103 (L): CB 43.864 43.864 44.533 -0.669 RESID 103 (L): H 7.642 7.642 7.678 -0.036 RESID 104 (C): N 129.651 129.651 116.537 13.114 RESID 104 (C): HA 4.498 4.498 4.981 -0.483 RESID 104 (C): CA 58.076 58.076 58.474 -0.398 RESID 104 (C): CB 32.301 32.301 28.076 4.225 RESID 104 (C): H 8.638 8.638 8.827 -0.189 RESID 105 (C): N 120.206 120.206 118.295 1.911 RESID 105 (C): HA 4.806 4.806 4.808 -0.002 RESID 105 (C): CA 58.271 58.271 57.031 1.240 RESID 105 (C): CB 32.062 32.062 30.001 2.061 RESID 105 (C): H 8.158 8.158 8.007 0.151 RESID 106 (L): N 115.513 115.513 120.989 -5.476 RESID 106 (L): HA 4.054 4.054 4.225 -0.171 RESID 106 (L): CA 56.110 56.110 56.504 -0.394 RESID 106 (L): CB 41.227 41.227 42.352 -1.125 RESID 106 (L): H 8.466 8.466 8.172 0.294 RESID 107 (R): N 122.711 122.711 119.276 3.435 RESID 107 (R): HA 3.993 3.993 4.624 -0.631 RESID 107 (R): CA 58.311 58.311 56.385 1.926 RESID 107 (R): CB 28.965 28.965 29.332 -0.367 RESID 107 (R): H 8.131 8.131 8.202 -0.071 RESID 108 (C): N 119.055 119.055 117.852 1.203 RESID 108 (C): HA 4.101 4.101 4.736 -0.635 RESID 108 (C): CA 63.936 63.936 57.687 6.249 RESID 108 (C): CB 30.934 30.934 27.341 3.593 RESID 108 (C): H 8.010 8.010 7.936 0.074 RESID 109 (I): N 107.315 107.315 113.519 -6.204 RESID 109 (I): HA 4.684 4.684 4.474 0.210 RESID 109 (I): CA 60.483 60.483 61.039 -0.556 RESID 109 (I): CB 38.320 38.320 38.866 -0.546 RESID 109 (I): H 7.105 7.105 7.559 -0.454 RESID 110 (Q): N 122.468 122.468 121.179 1.289 RESID 110 (Q): HA 4.268 4.268 4.493 -0.225 RESID 110 (Q): CA 55.981 55.981 55.546 0.435 RESID 110 (Q): CB 29.656 29.656 29.154 0.502 RESID 110 (Q): H 7.156 7.156 8.106 -0.950 RESID 111 (K): N 124.650 124.650 124.700 -0.050 RESID 111 (K): HA 4.246 4.246 4.326 -0.080 RESID 111 (K): CA 56.546 56.546 57.070 -0.524 RESID 111 (K): CB 32.846 32.846 33.578 -0.732 RESID 111 (K): H 8.522 8.522 8.483 0.039 RESID 112 (N): N 120.972 120.972 117.391 3.581 RESID 112 (N): HA 4.778 4.778 4.724 0.054 RESID 112 (N): CA 52.902 52.902 52.994 -0.092 RESID 112 (N): CB 39.328 39.328 39.883 -0.555 RESID 112 (N): H 8.360 8.360 8.171 0.189 RESID 113 (E): N 121.710 121.710 117.770 3.940 RESID 113 (E): HA 4.248 4.248 4.119 0.129 RESID 113 (E): CA 58.611 58.611 57.416 1.195 RESID 113 (E): CB 29.590 29.590 28.816 0.774 RESID 113 (E): H 9.023 9.023 8.750 0.273 RESID 114 (T): N 112.186 112.186 112.534 -0.348 RESID 114 (T): HA 4.321 4.321 4.646 -0.325 RESID 114 (T): CA 63.161 63.161 61.620 1.541 RESID 114 (T): CB 69.481 69.481 70.763 -1.282 RESID 114 (T): H 8.112 8.112 7.768 0.344 RESID 115 (N): N 119.112 119.112 118.520 0.592 RESID 115 (N): HA 4.829 4.829 4.871 -0.042 RESID 115 (N): CA 53.110 53.110 53.256 -0.146 RESID 115 (N): CB 38.659 38.659 39.233 -0.574 RESID 115 (N): H 8.047 8.047 8.658 -0.611 RESID 116 (N): N 117.175 117.175 118.219 -1.044 RESID 116 (N): HA 4.615 4.615 4.954 -0.339 RESID 116 (N): CA 53.965 53.965 53.024 0.941 RESID 116 (N): CB 38.173 38.173 39.822 -1.649 RESID 116 (N): H 8.364 8.364 8.413 -0.049 RESID 117 (G): N 107.294 107.294 108.387 -1.093 RESID 117 (G): CA 45.882 45.882 44.998 0.884 RESID 117 (G): H 8.264 8.264 8.205 0.059 RESID 118 (S): N 115.475 115.475 113.584 1.891 RESID 118 (S): HA 4.586 4.586 4.616 -0.030 RESID 118 (S): CA 57.974 57.974 57.562 0.412 RESID 118 (S): CB 64.479 64.479 64.847 -0.368 RESID 118 (S): H 7.905 7.905 8.278 -0.373 RESID 119 (T): N 111.360 111.360 114.468 -3.108 RESID 119 (T): HA 4.450 4.450 4.640 -0.190 RESID 119 (T): CA 61.215 61.215 61.160 0.055 RESID 119 (T): CB 70.569 70.569 70.712 -0.143 RESID 119 (T): H 8.044 8.044 8.103 -0.059 RESID 120 (C): N 122.708 122.708 121.033 1.675 RESID 120 (C): HA 4.255 4.255 4.698 -0.443 RESID 120 (C): CA 61.469 61.469 57.934 3.535 RESID 120 (C): CB 30.892 30.892 28.959 1.933 RESID 120 (C): H 8.045 8.045 8.544 -0.499 RESID 121 (I): N 132.463 132.463 123.924 8.539 RESID 121 (I): HA 4.025 4.025 3.865 0.161 RESID 121 (I): CA 63.353 63.353 63.046 0.307 RESID 121 (I): CB 38.222 38.222 37.718 0.504 RESID 121 (I): H 8.237 8.237 8.425 -0.188 RESID 122 (C): N 123.931 123.931 117.979 5.952 RESID 122 (C): HA 4.233 4.233 3.855 0.378 RESID 122 (C): CA 60.230 60.230 60.405 -0.175 RESID 122 (C): CB 30.602 30.602 25.801 4.801 RESID 122 (C): H 9.355 9.355 7.485 1.870 RESID 123 (R): N 119.561 119.561 121.312 -1.751 RESID 123 (R): HA 4.150 4.150 4.299 -0.149 RESID 123 (R): CA 53.177 53.177 58.263 -5.086 RESID 123 (R): CB 27.961 27.961 30.225 -2.264 RESID 123 (R): H 7.677 7.677 7.914 -0.237 RESID 124 (V): N 122.794 122.794 120.827 1.967 RESID 124 (V): HA 4.081 4.081 4.090 -0.009 RESID 124 (V): CA 60.647 60.647 60.611 0.036 RESID 124 (V): CB 32.857 32.857 31.275 1.582 RESID 124 (V): H 7.578 7.578 7.271 0.307 RESID 125 (P): HA 4.263 4.263 4.540 -0.277 RESID 125 (P): CA 63.268 63.268 62.411 0.857 RESID 125 (P): CB 32.379 32.379 32.818 -0.439 RESID 126 (R): N 128.350 128.350 118.885 9.465 RESID 126 (R): HA 3.912 3.912 4.088 -0.176 RESID 126 (R): CA 59.653 59.653 59.029 0.624 RESID 126 (R): CB 29.339 29.339 29.907 -0.567 RESID 126 (R): H 9.534 9.534 8.744 0.790 RESID 127 (A): N 119.169 119.169 121.598 -2.429 RESID 127 (A): HA 4.192 4.192 4.036 0.156 RESID 127 (A): CA 55.227 55.227 55.113 0.114 RESID 127 (A): CB 18.363 18.363 18.108 0.255 RESID 127 (A): H 9.263 9.263 8.494 0.769 RESID 128 (Q): N 117.345 117.345 118.245 -0.900 RESID 128 (Q): HA 4.209 4.209 4.041 0.168 RESID 128 (Q): CA 58.506 58.506 58.801 -0.295 RESID 128 (Q): CB 28.220 28.220 28.465 -0.245 RESID 128 (Q): H 7.448 7.448 8.149 -0.701 RESID 129 (L): N 120.561 120.561 120.410 0.151 RESID 129 (L): HA 4.088 4.088 4.130 -0.042 RESID 129 (L): CA 57.952 57.952 57.598 0.354 RESID 129 (L): CB 41.817 41.817 41.984 -0.167 RESID 129 (L): H 7.622 7.622 7.551 0.071 RESID 130 (E): N 119.122 119.122 118.820 0.302 RESID 130 (E): HA 3.956 3.956 3.890 0.066 RESID 130 (E): CA 59.353 59.353 59.843 -0.490 RESID 130 (E): CB 29.337 29.337 29.329 0.008 RESID 130 (E): H 8.656 8.656 8.552 0.104 RESID 131 (E): N 121.469 121.469 118.941 2.528 RESID 131 (E): HA 4.163 4.163 4.013 0.150 RESID 131 (E): CA 59.288 59.288 59.685 -0.397 RESID 131 (E): CB 29.422 29.422 29.348 0.075 RESID 131 (E): H 7.922 7.922 7.838 0.084 RESID 132 (E): N 119.241 119.241 119.519 -0.278 RESID 132 (E): HA 3.998 3.998 4.020 -0.022 RESID 132 (E): CA 59.327 59.327 59.406 -0.079 RESID 132 (E): CB 29.421 29.421 28.992 0.429 RESID 132 (E): H 8.099 8.099 7.575 0.524 RESID 133 (A): N 121.302 121.302 121.880 -0.578 RESID 133 (A): HA 4.053 4.053 4.045 0.008 RESID 133 (A): CA 54.973 54.973 55.155 -0.182 RESID 133 (A): CB 18.154 18.154 18.282 -0.128 RESID 133 (A): H 7.795 7.795 7.607 0.188 RESID 134 (R): N 118.757 118.757 117.728 1.029 RESID 134 (R): HA 4.143 4.143 4.044 0.099 RESID 134 (R): CA 59.438 59.438 58.924 0.514 RESID 134 (R): CB 30.148 30.148 30.329 -0.181 RESID 134 (R): H 8.145 8.145 7.865 0.280 RESID 135 (K): N 119.496 119.496 118.043 1.453 RESID 135 (K): HA 4.073 4.073 4.159 -0.086 RESID 135 (K): CA 59.327 59.327 58.628 0.699 RESID 135 (K): CB 32.539 32.539 32.672 -0.133 RESID 135 (K): H 8.036 8.036 7.816 0.220 RESID 136 (K): N 116.645 116.645 116.519 0.126 RESID 136 (K): HA 4.362 4.362 4.311 0.051 RESID 136 (K): CA 56.575 56.575 56.646 -0.071 RESID 136 (K): CB 33.629 33.629 33.301 0.328 RESID 136 (K): H 7.682 7.682 8.013 -0.331 RESID 137 (G): N 109.349 109.349 108.678 0.671 RESID 137 (G): CA 46.358 46.358 45.346 1.012 RESID 137 (G): H 8.064 8.064 8.227 -0.163 RESID 138 (T): N 112.870 112.870 113.832 -0.962 RESID 138 (T): HA 4.735 4.735 4.645 0.090 RESID 138 (T): CA 59.308 59.308 60.634 -1.326 RESID 138 (T): CB 70.755 70.755 70.637 0.118 RESID 138 (T): H 8.111 8.111 8.201 -0.090 RESID 139 (Q): N 118.177 118.177 119.554 -1.377 RESID 139 (Q): HA 4.609 4.609 4.584 0.025 RESID 139 (Q): CA 54.435 54.435 54.819 -0.384 RESID 139 (Q): CB 30.777 30.777 31.005 -0.228 RESID 139 (Q): H 8.227 8.227 8.418 -0.191 RESID 140 (V): N 123.601 123.601 121.327 2.274 RESID 140 (V): HA 3.790 3.790 4.447 -0.657 RESID 140 (V): CA 63.934 63.934 61.095 2.839 RESID 140 (V): CB 32.154 32.154 33.672 -1.518 RESID 140 (V): H 8.839 8.839 8.275 0.564 RESID 141 (S): HA 4.524 4.524 4.600 -0.076 RESID 141 (S): CA 57.841 57.841 57.844 -0.003 RESID 141 (S): CB 64.174 64.174 63.579 0.595 RESID 142 (F): N 123.726 123.726 126.014 -2.288 RESID 142 (F): HA 4.458 4.458 4.735 -0.277 RESID 142 (F): CA 58.673 58.673 57.836 0.838 RESID 142 (F): CB 40.055 40.055 41.392 -1.337 RESID 142 (F): H 7.534 7.534 8.221 -0.687 RESID 143 (H): N 126.548 126.548 118.835 7.713 RESID 143 (H): HA 4.336 4.336 4.448 -0.112 RESID 143 (H): CA 56.837 56.837 56.004 0.833 RESID 143 (H): CB 31.949 31.949 32.356 -0.407 RESID 143 (H): H 8.308 8.308 7.176 1.132 RESID 144 (Q): N 115.094 115.094 116.306 -1.212 RESID 144 (Q): HA 4.433 4.433 4.462 -0.029 RESID 144 (Q): CA 54.210 54.210 53.315 0.895 RESID 144 (Q): CB 32.925 32.925 31.708 1.217 RESID 144 (Q): H 7.203 7.203 6.938 0.265 RESID 145 (C): N 123.088 123.088 117.955 5.133 RESID 145 (C): HA 4.961 4.961 5.056 -0.095 RESID 145 (C): CA 57.978 57.978 57.086 0.892 RESID 145 (C): CB 33.555 33.555 29.766 3.789 RESID 145 (C): H 8.668 8.668 8.502 0.166 RESID 146 (V): N 113.265 113.265 118.030 -4.765 RESID 146 (V): HA 4.238 4.238 4.188 0.050 RESID 146 (V): CA 64.001 64.001 65.221 -1.220 RESID 146 (V): CB 32.157 32.157 32.079 0.078 RESID 146 (V): H 8.198 8.198 8.314 -0.116 RESID 147 (H): N 120.556 120.556 119.132 1.424 RESID 147 (H): HA 4.604 4.604 4.328 0.276 RESID 147 (H): CA 58.708 58.708 58.138 0.570 RESID 147 (H): CB 32.204 32.204 29.200 3.004 RESID 147 (H): H 7.151 7.151 8.281 -1.130 RESID 148 (C): N 112.110 112.110 112.191 -0.081 RESID 148 (C): HA 4.889 4.889 4.846 0.043 RESID 148 (C): CA 57.952 57.952 55.542 2.410 RESID 148 (C): CB 32.956 32.956 30.210 2.746 RESID 148 (C): H 7.413 7.413 7.301 0.112 RESID 149 (G): N 112.797 112.797 108.252 4.545 RESID 149 (G): CA 45.327 45.327 44.380 0.946 RESID 149 (G): H 6.949 6.949 8.327 -1.378 RESID 150 (C): N 127.277 127.277 120.315 6.962 RESID 150 (C): HA 3.932 3.932 4.557 -0.625 RESID 150 (C): CA 61.362 61.362 57.365 3.997 RESID 150 (C): CB 30.632 30.632 29.629 1.003 RESID 150 (C): H 8.240 8.240 7.176 1.064 RESID 151 (R): N 125.476 125.476 126.951 -1.475 RESID 151 (R): HA 4.775 4.775 4.335 0.440 RESID 151 (R): CA 56.164 56.164 55.399 0.765 RESID 151 (R): CB 30.354 30.354 29.829 0.525 RESID 151 (R): H 8.492 8.492 8.688 -0.196 RESID 152 (G): N 117.275 117.275 108.342 8.933 RESID 152 (G): CA 45.523 45.523 45.167 0.356 RESID 152 (G): H 9.812 9.812 7.881 1.931 RESID 153 (C): N 126.187 126.187 118.927 7.260 RESID 153 (C): HA 4.842 4.842 4.837 0.005 RESID 153 (C): CA 57.130 57.130 55.837 1.293 RESID 153 (C): CB 31.368 31.368 27.744 3.624 RESID 153 (C): H 8.930 8.930 8.304 0.626 RESID 154 (A): N 125.869 125.869 125.467 0.402 RESID 154 (A): HA 4.159 4.159 4.831 -0.672 RESID 154 (A): CA 53.187 53.187 51.556 1.631 RESID 154 (A): CB 18.937 18.937 21.543 -2.606 RESID 154 (A): H 8.616 8.616 8.455 0.161 RESID 155 (S): N 116.724 116.724 117.381 -0.657 RESID 155 (S): HA 4.283 4.283 4.668 -0.385 RESID 155 (S): CA 60.136 60.136 58.311 1.825 RESID 155 (S): CB 63.575 63.575 63.422 0.153 RESID 155 (S): H 9.358 9.358 8.628 0.730 RESID 156 (T): N 111.893 111.893 113.163 -1.270 RESID 156 (T): HA 4.358 4.358 4.389 -0.031 RESID 156 (T): CA 61.264 61.264 62.516 -1.252 RESID 156 (T): CB 69.999 69.999 69.802 0.197 RESID 156 (T): H 7.638 7.638 7.713 -0.075 N HA C CA CB H RESID 1 (S): -0.207 -0.111 ----- -0.463 -0.196 -0.084 RESID 2 (P): ----- 0.036 ----- -1.087 -0.085 ----- RESID 3 (R): 4.187 -0.225 ----- 0.134 -0.710 0.110 RESID 4 (I): 2.416 -0.250 ----- 0.653 -1.367 0.414 RESID 5 (K): 0.155 -0.271 ----- 0.695 -0.413 0.120 RESID 6 (T): 1.266 -0.190 ----- 0.157 -0.193 -0.157 RESID 7 (R): -1.244 -0.202 ----- -0.198 0.486 -0.171 RESID 8 (R): 1.159 0.021 ----- -0.265 0.095 -0.064 RESID 9 (S): 4.275 -0.190 ----- 1.307 -1.519 0.517 RESID 10 (K): 3.879 -0.282 ----- 0.904 -1.195 -0.330 RESID 11 (P): ----- -0.121 ----- 0.065 -0.056 ----- RESID 12 (A): 1.409 -0.402 ----- 0.923 0.964 0.134 RESID 13 (P): ----- -0.221 ----- 0.378 0.147 ----- RESID 14 (D): -0.847 0.093 ----- -1.199 0.676 -0.506 RESID 15 (G): 5.385 ----- ----- -1.621 ----- 0.229 RESID 16 (F): 0.408 -0.133 ----- 1.185 0.504 -0.169 RESID 17 (E): -3.747 -0.111 ----- -0.002 -0.732 0.918 RESID 18 (K): -1.912 0.095 ----- -0.605 -0.164 -0.422 RESID 19 (I): -1.119 0.068 ----- 1.128 1.004 -0.443 RESID 20 (K): 1.824 -0.179 ----- 1.147 -0.266 0.135 RESID 21 (P): ----- -0.241 ----- 1.543 -0.586 ----- RESID 22 (T): -0.468 -0.178 ----- 0.013 0.246 -0.966 RESID 23 (L): -0.409 0.441 ----- 0.928 -1.361 0.523 RESID 24 (T): 3.729 0.157 ----- -0.382 0.230 1.734 RESID 25 (D): 1.089 0.096 ----- 0.219 -0.055 -0.163 RESID 26 (F): -2.104 0.290 ----- 0.629 0.569 -0.107 RESID 27 (E): 0.998 0.076 ----- -0.101 0.603 0.181 RESID 28 (I): 1.524 -0.037 ----- -0.059 0.140 1.170 RESID 29 (Q): -1.233 0.134 ----- 0.732 1.142 0.528 RESID 30 (L): 0.689 0.054 ----- -0.022 0.395 -0.114 RESID 31 (R): 0.982 0.232 ----- -0.890 0.286 -0.333 RESID 32 (D): 0.430 0.105 ----- -0.401 -0.342 0.675 RESID 33 (A): -0.369 0.289 ----- -0.973 0.452 0.536 RESID 34 (Q): -2.765 0.220 ----- -2.401 1.120 -0.852 RESID 35 (K): 1.345 -0.019 ----- -1.040 0.253 -0.542 RESID 36 (D): -0.087 0.229 ----- -2.353 0.280 -0.141 RESID 37 (K): 3.262 0.297 ----- -1.726 0.279 0.675 RESID 38 (S): 3.918 -0.222 ----- 0.998 0.421 0.752 RESID 39 (S): 0.591 -0.053 ----- 0.465 -0.404 0.229 RESID 40 (K): -1.252 -0.155 ----- 1.489 -0.329 0.392 RESID 41 (L): -3.602 -0.250 ----- 0.412 -0.024 -0.661 RESID 42 (A): 0.369 -0.282 ----- 0.477 -0.231 -0.085 RESID 43 (A): -0.096 -0.246 ----- 1.032 -0.658 0.546 RESID 44 (K): 0.668 0.359 ----- -0.678 1.987 -0.265 RESID 45 (S): 3.804 -0.077 ----- 0.240 -0.405 0.051 RESID 46 (N): -0.224 0.141 ----- -1.364 -0.285 -0.018 RESID 47 (E): 0.711 0.379 ----- 0.269 0.067 -0.332 RESID 48 (Q): 0.280 -0.030 ----- 0.353 0.703 0.536 RESID 49 (L): 0.122 0.303 ----- -0.422 -0.461 0.373 RESID 50 (W): 1.863 0.017 ----- 0.977 0.987 0.890 RESID 51 (E): 0.502 0.058 ----- 0.636 0.404 0.413 RESID 52 (I): -1.133 -0.043 ----- 0.216 0.344 0.220 RESID 53 (M): 1.382 0.387 ----- -0.461 -0.039 0.902 RESID 54 (Q): 2.078 0.263 ----- 0.364 -1.008 0.296 RESID 55 (L): 2.743 0.132 ----- 0.752 0.946 0.146 RESID 56 (H): 0.292 0.089 ----- 0.999 1.083 0.617 RESID 57 (H): 1.885 -0.138 ----- 2.028 -1.370 0.349 RESID 58 (Q): 0.314 0.027 ----- 0.258 0.548 0.899 RESID 59 (R): 2.240 -0.277 ----- 0.944 ----- 0.355 RESID 60 (S): -0.518 0.276 ----- 2.733 0.775 -0.478 RESID 61 (R): 1.882 0.172 ----- -0.864 -1.086 1.019 RESID 62 (Y): 3.389 0.392 ----- -0.979 -0.311 0.465 RESID 63 (I): 0.719 -0.259 ----- 0.025 -0.209 -0.773 RESID 64 (Y): -0.721 0.336 ----- -0.766 1.175 0.018 RESID 65 (T): -0.261 -0.444 ----- -0.551 -0.157 0.139 RESID 66 (L): 1.684 -0.468 ----- 0.408 2.176 0.591 RESID 67 (Y): -4.199 0.291 ----- -0.611 0.946 -0.208 RESID 68 (Y): -2.603 -0.528 ----- 1.874 -0.673 0.070 RESID 69 (K): -4.271 0.179 ----- 0.076 -1.674 -0.508 RESID 70 (R): -5.155 0.115 ----- -1.133 0.428 0.022 RESID 71 (K): -0.395 0.242 ----- -0.083 -1.560 -1.006 RESID 72 (A): -3.287 -0.075 ----- 0.963 1.528 0.907 RESID 73 (I): -8.363 ----- ----- ----- 0.833 -0.434 RESID 74 (S): 0.274 -0.405 ----- -0.006 0.563 0.280 RESID 75 (K): -2.934 -0.324 ----- -0.452 -0.154 -0.083 RESID 76 (D): -2.640 0.013 ----- 0.026 0.160 -0.325 RESID 77 (L): 0.332 0.063 ----- -0.014 ----- 0.607 RESID 78 (Y): 1.589 -0.212 ----- 2.221 0.616 -0.033 RESID 79 (D): -2.536 0.049 ----- 0.327 -0.598 0.569 RESID 80 (W): 0.826 0.043 ----- 0.506 0.611 -0.547 RESID 81 (L): 0.933 1.269 ----- 0.704 0.279 0.579 RESID 82 (I): -0.432 -0.029 ----- -1.432 -1.743 0.291 RESID 83 (K): 5.906 -0.193 ----- 1.692 -0.699 0.661 RESID 84 (E): -3.156 -0.372 ----- 0.416 0.986 0.933 RESID 85 (K): -6.660 -0.120 ----- 0.536 -2.337 -0.229 RESID 86 (Y): -1.346 -0.334 ----- 2.178 -1.001 0.654 RESID 87 (A): -4.588 0.081 ----- -1.594 1.508 -0.928 RESID 88 (D): -0.122 -0.351 ----- -0.596 -1.465 -0.796 RESID 89 (K): -1.166 -0.295 ----- -0.396 0.277 -0.291 RESID 90 (L): -0.669 -0.051 ----- -0.813 -0.362 0.066 RESID 91 (L): 2.935 -0.284 ----- -0.845 0.158 -0.642 RESID 92 (I): -1.834 -0.609 ----- -0.209 0.408 -0.363 RESID 93 (A): -5.391 -0.122 ----- -0.682 -0.022 -1.290 RESID 94 (K): -2.798 0.282 ----- -1.489 -0.505 -0.576 RESID 95 (W): 2.154 0.294 ----- -2.128 -0.864 0.154 RESID 96 (R): -3.451 -0.006 ----- -1.929 -0.419 -0.463 RESID 97 (K): 4.135 0.358 ----- -2.092 1.330 0.451 RESID 98 (T): 5.212 -0.214 ----- 2.282 -0.142 0.042 RESID 99 (G): 3.305 ----- ----- 0.196 ----- 0.539 RESID 100 (Y): 1.931 -0.097 ----- 1.535 1.807 0.329 RESID 101 (E): -3.038 0.069 ----- 4.318 -0.926 1.247 RESID 102 (K): -5.803 -0.404 ----- -1.397 -0.327 0.100 RESID 103 (L): 2.504 -0.622 ----- 2.773 -0.669 -0.036 RESID 104 (C): 13.114 -0.483 ----- -0.398 4.225 -0.189 RESID 105 (C): 1.911 -0.002 ----- 1.240 2.061 0.151 RESID 106 (L): -5.476 -0.171 ----- -0.394 -1.125 0.294 RESID 107 (R): 3.435 -0.631 ----- 1.926 -0.367 -0.071 RESID 108 (C): 1.203 -0.635 ----- 6.249 3.593 0.074 RESID 109 (I): -6.204 0.210 ----- -0.556 -0.546 -0.454 RESID 110 (Q): 1.289 -0.225 ----- 0.435 0.502 -0.950 RESID 111 (K): -0.050 -0.080 ----- -0.524 -0.732 0.039 RESID 112 (N): 3.581 0.054 ----- -0.092 -0.555 0.189 RESID 113 (E): 3.940 0.129 ----- 1.195 0.774 0.273 RESID 114 (T): -0.348 -0.325 ----- 1.541 -1.282 0.344 RESID 115 (N): 0.592 -0.042 ----- -0.146 -0.574 -0.611 RESID 116 (N): -1.044 -0.339 ----- 0.941 -1.649 -0.049 RESID 117 (G): -1.093 ----- ----- 0.884 ----- 0.059 RESID 118 (S): 1.891 -0.030 ----- 0.412 -0.368 -0.373 RESID 119 (T): -3.108 -0.190 ----- 0.055 -0.143 -0.059 RESID 120 (C): 1.675 -0.443 ----- 3.535 1.933 -0.499 RESID 121 (I): 8.539 0.161 ----- 0.307 0.504 -0.188 RESID 122 (C): 5.952 0.378 ----- -0.175 4.801 1.870 RESID 123 (R): -1.751 -0.149 ----- -5.086 -2.264 -0.237 RESID 124 (V): 1.967 -0.009 ----- 0.036 1.582 0.307 RESID 125 (P): ----- -0.277 ----- 0.857 -0.439 ----- RESID 126 (R): 9.465 -0.176 ----- 0.624 -0.567 0.790 RESID 127 (A): -2.429 0.156 ----- 0.114 0.255 0.769 RESID 128 (Q): -0.900 0.168 ----- -0.295 -0.245 -0.701 RESID 129 (L): 0.151 -0.042 ----- 0.354 -0.167 0.071 RESID 130 (E): 0.302 0.066 ----- -0.490 0.008 0.104 RESID 131 (E): 2.528 0.150 ----- -0.397 0.075 0.084 RESID 132 (E): -0.278 -0.022 ----- -0.079 0.429 0.524 RESID 133 (A): -0.578 0.008 ----- -0.182 -0.128 0.188 RESID 134 (R): 1.029 0.099 ----- 0.514 -0.181 0.280 RESID 135 (K): 1.453 -0.086 ----- 0.699 -0.133 0.220 RESID 136 (K): 0.126 0.051 ----- -0.071 0.328 -0.331 RESID 137 (G): 0.671 ----- ----- 1.012 ----- -0.163 RESID 138 (T): -0.962 0.090 ----- -1.326 0.118 -0.090 RESID 139 (Q): -1.377 0.025 ----- -0.384 -0.228 -0.191 RESID 140 (V): 2.274 -0.657 ----- 2.839 -1.518 0.564 RESID 141 (S): ----- -0.076 ----- -0.003 0.595 ----- RESID 142 (F): -2.288 -0.277 ----- 0.838 -1.337 -0.687 RESID 143 (H): 7.713 -0.112 ----- 0.833 -0.407 1.132 RESID 144 (Q): -1.212 -0.029 ----- 0.895 1.217 0.265 RESID 145 (C): 5.133 -0.095 ----- 0.892 3.789 0.166 RESID 146 (V): -4.765 0.050 ----- -1.220 0.078 -0.116 RESID 147 (H): 1.424 0.276 ----- 0.570 3.004 -1.130 RESID 148 (C): -0.081 0.043 ----- 2.410 2.746 0.112 RESID 149 (G): 4.545 ----- ----- 0.946 ----- -1.378 RESID 150 (C): 6.962 -0.625 ----- 3.997 1.003 1.064 RESID 151 (R): -1.475 0.440 ----- 0.765 0.525 -0.196 RESID 152 (G): 8.933 ----- ----- 0.356 ----- 1.931 RESID 153 (C): 7.260 0.005 ----- 1.293 3.624 0.626 RESID 154 (A): 0.402 -0.672 ----- 1.631 -2.606 0.161 RESID 155 (S): -0.657 -0.385 ----- 1.825 0.153 0.730 RESID 156 (T): -1.270 -0.031 ----- -1.252 0.197 -0.075 DATA CS_STAT_INFO N RMS: 3.244 ppm Count: 150 Average Difference: -0.499 +/- 3.216 ppm DATA CS_STAT_INFO HA RMS: 0.320 ppm Count: 163 Average Difference: 0.044 +/- 0.318 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.343 ppm Count: 156 Average Difference: -0.261 +/- 1.322 ppm DATA CS_STAT_INFO CB RMS: 1.188 ppm Count: 148 Average Difference: -0.149 +/- 1.182 ppm DATA CS_STAT_INFO HN RMS: 0.579 ppm Count: 150 Average Difference: -0.100 +/- 0.572 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 0 (G): CA 43.750 43.750 45.281 -1.530 RESID 1 (S): N 117.201 117.201 116.626 0.575 RESID 1 (S): HA 4.809 4.809 4.944 -0.135 RESID 1 (S): CA 56.525 56.525 56.989 -0.464 RESID 1 (S): CB 63.385 63.385 64.390 -1.005 RESID 1 (S): H 8.381 8.381 8.437 -0.056 RESID 2 (P): HA 4.468 4.468 4.775 -0.307 RESID 2 (P): CA 63.292 63.292 62.736 0.556 RESID 2 (P): CB 32.174 32.174 32.711 -0.537 RESID 3 (R): N 121.649 121.649 119.435 2.214 RESID 3 (R): HA 4.324 4.324 4.716 -0.392 RESID 3 (R): CA 56.226 56.226 55.355 0.871 RESID 3 (R): CB 30.732 30.732 32.446 -1.714 RESID 3 (R): H 8.428 8.428 8.334 0.094 RESID 4 (I): N 122.500 122.500 123.458 -0.958 RESID 4 (I): HA 4.181 4.181 4.400 -0.219 RESID 4 (I): CA 60.943 60.943 61.275 -0.332 RESID 4 (I): CB 38.751 38.751 38.000 0.751 RESID 4 (I): H 8.165 8.165 8.501 -0.336 RESID 5 (K): N 126.237 126.237 126.410 -0.173 RESID 5 (K): HA 4.402 4.402 4.749 -0.347 RESID 5 (K): CA 56.422 56.422 55.376 1.046 RESID 5 (K): CB 33.130 33.130 34.703 -1.573 RESID 5 (K): H 8.500 8.500 8.469 0.031 RESID 6 (T): N 116.495 116.495 115.233 1.262 RESID 6 (T): HA 4.323 4.323 4.536 -0.213 RESID 6 (T): CA 61.918 61.918 61.680 0.238 RESID 6 (T): CB 69.963 69.963 68.828 1.135 RESID 6 (T): H 8.194 8.194 8.311 -0.117 RESID 7 (R): N 124.128 124.128 126.055 -1.927 RESID 7 (R): HA 4.396 4.396 4.537 -0.141 RESID 7 (R): CA 56.128 56.128 56.270 -0.142 RESID 7 (R): CB 30.953 30.953 31.133 -0.180 RESID 7 (R): H 8.458 8.458 8.522 -0.064 RESID 8 (R): N 123.384 123.384 122.727 0.657 RESID 8 (R): HA 4.424 4.424 4.585 -0.161 RESID 8 (R): CA 56.011 56.011 55.860 0.151 RESID 8 (R): CB 31.058 31.058 31.943 -0.885 RESID 8 (R): H 8.526 8.526 8.312 0.214 RESID 9 (S): N 118.446 118.446 117.215 1.231 RESID 9 (S): HA 4.473 4.473 4.672 -0.199 RESID 9 (S): CA 58.568 58.568 57.852 0.716 RESID 9 (S): CB 63.986 63.986 64.627 -0.641 RESID 9 (S): H 8.450 8.450 8.430 0.020 RESID 10 (K): N 124.117 124.117 122.471 1.646 RESID 10 (K): HA 4.673 4.673 4.818 -0.145 RESID 10 (K): CA 54.412 54.412 53.923 0.489 RESID 10 (K): CB 32.693 32.693 34.525 -1.832 RESID 10 (K): H 8.426 8.426 8.482 -0.056 RESID 11 (P): HA 4.360 4.360 4.507 -0.147 RESID 11 (P): CA 62.861 62.861 62.642 0.219 RESID 11 (P): CB 32.106 32.106 32.396 -0.290 RESID 12 (A): N 124.420 124.420 122.763 1.657 RESID 12 (A): HA 2.889 2.889 3.149 -0.260 RESID 12 (A): CA 49.735 49.735 49.271 0.464 RESID 12 (A): CB 18.066 18.066 16.830 1.236 RESID 12 (A): H 7.890 7.890 7.701 0.189 RESID 13 (P): HA 4.207 4.207 4.434 -0.227 RESID 13 (P): CA 62.111 62.111 61.687 0.424 RESID 13 (P): CB 32.582 32.582 32.462 0.120 RESID 14 (D): N 119.535 119.535 120.723 -1.188 RESID 14 (D): HA 4.379 4.379 4.280 0.099 RESID 14 (D): CA 56.427 56.427 56.671 -0.244 RESID 14 (D): CB 41.177 41.177 40.600 0.577 RESID 14 (D): H 8.206 8.206 8.743 -0.537 RESID 15 (G): N 113.273 113.273 107.854 5.419 RESID 15 (G): CA 45.146 45.146 46.933 -1.787 RESID 15 (G): H 8.723 8.723 8.243 0.480 RESID 16 (F): N 123.113 123.113 122.539 0.574 RESID 16 (F): HA 4.125 4.125 4.248 -0.123 RESID 16 (F): CA 60.715 60.715 59.596 1.119 RESID 16 (F): CB 39.639 39.639 39.075 0.564 RESID 16 (F): H 8.127 8.127 8.265 -0.138 RESID 17 (E): N 115.695 115.695 119.370 -3.675 RESID 17 (E): HA 3.768 3.768 3.821 -0.053 RESID 17 (E): CA 59.234 59.234 59.369 -0.135 RESID 17 (E): CB 28.495 28.495 29.325 -0.830 RESID 17 (E): H 9.088 9.088 8.219 0.869 RESID 18 (K): N 115.887 115.887 117.324 -1.437 RESID 18 (K): HA 4.165 4.165 4.070 0.095 RESID 18 (K): CA 58.249 58.249 58.705 -0.456 RESID 18 (K): CB 32.725 32.725 32.823 -0.098 RESID 18 (K): H 7.285 7.285 7.775 -0.490 RESID 19 (I): N 110.277 110.277 111.219 -0.942 RESID 19 (I): HA 4.722 4.722 4.673 0.049 RESID 19 (I): CA 61.093 61.093 60.014 1.079 RESID 19 (I): CB 39.139 39.139 38.117 1.022 RESID 19 (I): H 7.031 7.031 7.479 -0.448 RESID 20 (K): N 124.540 124.540 122.960 1.580 RESID 20 (K): HA 3.603 3.603 3.747 -0.144 RESID 20 (K): CA 60.917 60.917 59.449 1.468 RESID 20 (K): CB 30.210 30.210 30.780 -0.571 RESID 20 (K): H 7.666 7.666 7.519 0.147 RESID 21 (P): HA 4.292 4.292 4.522 -0.230 RESID 21 (P): CA 66.990 66.990 64.989 2.001 RESID 21 (P): CB 30.779 30.779 31.878 -1.099 RESID 22 (T): N 114.917 114.917 115.397 -0.480 RESID 22 (T): HA 3.866 3.866 4.068 -0.202 RESID 22 (T): CA 66.575 66.575 66.549 0.026 RESID 22 (T): CB 68.731 68.731 68.536 0.195 RESID 22 (T): H 7.331 7.331 8.317 -0.986 RESID 23 (L): N 120.152 120.152 120.427 -0.275 RESID 23 (L): HA 4.397 4.397 3.962 0.435 RESID 23 (L): CA 58.740 58.740 57.761 0.979 RESID 23 (L): CB 40.489 40.489 41.983 -1.494 RESID 23 (L): H 7.991 7.991 7.608 0.383 RESID 24 (T): N 119.365 119.365 114.629 4.736 RESID 24 (T): HA 4.095 4.095 3.948 0.147 RESID 24 (T): CA 66.834 66.834 66.792 0.042 RESID 24 (T): CB 68.614 68.614 68.522 0.092 RESID 24 (T): H 9.175 9.175 7.496 1.679 RESID 25 (D): N 122.865 122.865 121.797 1.068 RESID 25 (D): HA 4.483 4.483 4.375 0.108 RESID 25 (D): CA 58.158 58.158 57.182 0.976 RESID 25 (D): CB 40.329 40.329 40.737 -0.408 RESID 25 (D): H 7.714 7.714 7.836 -0.122 RESID 26 (F): N 116.182 116.182 118.893 -2.711 RESID 26 (F): HA 4.457 4.457 4.194 0.263 RESID 26 (F): CA 62.531 62.531 61.672 0.859 RESID 26 (F): CB 39.468 39.468 38.948 0.520 RESID 26 (F): H 7.816 7.816 7.833 -0.017 RESID 27 (E): N 120.107 120.107 118.458 1.649 RESID 27 (E): HA 4.113 4.113 4.094 0.019 RESID 27 (E): CA 59.852 59.852 59.362 0.490 RESID 27 (E): CB 29.692 29.692 29.180 0.512 RESID 27 (E): H 8.068 8.068 7.932 0.136 RESID 28 (I): N 121.494 121.494 119.401 2.093 RESID 28 (I): HA 3.718 3.718 3.882 -0.164 RESID 28 (I): CA 65.002 65.002 64.323 0.679 RESID 28 (I): CB 38.023 38.023 38.199 -0.176 RESID 28 (I): H 8.531 8.531 7.726 0.805 RESID 29 (Q): N 118.941 118.941 120.234 -1.293 RESID 29 (Q): HA 4.180 4.180 4.107 0.073 RESID 29 (Q): CA 59.507 59.507 58.926 0.581 RESID 29 (Q): CB 29.783 29.783 28.704 1.079 RESID 29 (Q): H 8.117 8.117 7.607 0.510 RESID 30 (L): N 121.724 121.724 120.228 1.496 RESID 30 (L): HA 4.032 4.032 4.164 -0.132 RESID 30 (L): CA 58.333 58.333 57.718 0.615 RESID 30 (L): CB 42.339 42.339 42.158 0.181 RESID 30 (L): H 8.677 8.677 8.501 0.176 RESID 31 (R): N 120.629 120.629 118.930 1.699 RESID 31 (R): HA 4.105 4.105 4.010 0.095 RESID 31 (R): CA 59.340 59.340 59.321 0.019 RESID 31 (R): CB 30.044 30.044 29.392 0.652 RESID 31 (R): H 8.227 8.227 7.959 0.268 RESID 32 (D): N 120.233 120.233 120.731 -0.498 RESID 32 (D): HA 4.484 4.484 4.437 0.047 RESID 32 (D): CA 57.199 57.199 57.348 -0.149 RESID 32 (D): CB 40.202 40.202 40.670 -0.468 RESID 32 (D): H 8.407 8.407 7.674 0.733 RESID 33 (A): N 121.939 121.939 122.687 -0.748 RESID 33 (A): HA 4.321 4.321 3.878 0.443 RESID 33 (A): CA 54.207 54.207 55.132 -0.925 RESID 33 (A): CB 18.738 18.738 18.359 0.379 RESID 33 (A): H 8.057 8.057 7.456 0.601 RESID 34 (Q): N 114.736 114.736 117.688 -2.952 RESID 34 (Q): HA 4.248 4.248 4.016 0.232 RESID 34 (Q): CA 56.567 56.567 58.895 -2.329 RESID 34 (Q): CB 29.743 29.743 28.555 1.188 RESID 34 (Q): H 7.746 7.746 7.986 -0.240 RESID 35 (K): N 120.534 120.534 119.037 1.497 RESID 35 (K): HA 4.232 4.232 4.025 0.207 RESID 35 (K): CA 57.427 57.427 58.968 -1.541 RESID 35 (K): CB 32.887 32.887 31.847 1.040 RESID 35 (K): H 7.570 7.570 7.941 -0.371 RESID 36 (D): N 120.943 120.943 119.236 1.707 RESID 36 (D): HA 4.595 4.595 4.355 0.240 RESID 36 (D): CA 54.983 54.983 57.673 -2.690 RESID 36 (D): CB 41.129 41.129 40.794 0.335 RESID 36 (D): H 8.375 8.375 7.737 0.638 RESID 37 (K): N 122.598 122.598 116.002 6.596 RESID 37 (K): HA 4.365 4.365 4.071 0.294 RESID 37 (K): CA 56.725 56.725 58.255 -1.530 RESID 37 (K): CB 32.823 32.823 32.053 0.770 RESID 37 (K): H 8.446 8.446 7.765 0.681 RESID 38 (S): N 115.849 115.849 112.258 3.591 RESID 38 (S): HA 4.423 4.423 4.526 -0.103 RESID 38 (S): CA 59.193 59.193 59.585 -0.392 RESID 38 (S): CB 63.744 63.744 64.172 -0.428 RESID 38 (S): H 8.392 8.392 7.633 0.759 RESID 39 (S): N 117.258 117.258 115.924 1.334 RESID 39 (S): HA 4.445 4.445 4.500 -0.055 RESID 39 (S): CA 58.933 58.933 59.561 -0.628 RESID 39 (S): CB 63.711 63.711 64.177 -0.466 RESID 39 (S): H 8.283 8.283 8.389 -0.106 RESID 40 (K): N 122.427 122.427 122.099 0.328 RESID 40 (K): HA 4.321 4.321 4.395 -0.074 RESID 40 (K): CA 56.847 56.847 55.349 1.498 RESID 40 (K): CB 32.764 32.764 32.951 -0.187 RESID 40 (K): H 8.263 8.263 7.791 0.472 RESID 41 (L): N 121.281 121.281 125.572 -4.291 RESID 41 (L): HA 4.308 4.308 4.721 -0.413 RESID 41 (L): CA 55.335 55.335 54.346 0.989 RESID 41 (L): CB 42.212 42.212 42.309 -0.097 RESID 41 (L): H 8.068 8.068 8.564 -0.496 RESID 42 (A): N 123.964 123.964 123.889 0.075 RESID 42 (A): HA 4.274 4.274 4.543 -0.269 RESID 42 (A): CA 52.851 52.851 52.523 0.328 RESID 42 (A): CB 19.135 19.135 19.976 -0.841 RESID 42 (A): H 8.111 8.111 8.490 -0.379 RESID 43 (A): N 122.146 122.146 121.911 0.235 RESID 43 (A): HA 4.297 4.297 4.582 -0.285 RESID 43 (A): CA 52.727 52.727 51.489 1.238 RESID 43 (A): CB 19.318 19.318 20.055 -0.737 RESID 43 (A): H 8.101 8.101 7.718 0.383 RESID 44 (K): N 119.454 119.454 121.200 -1.746 RESID 44 (K): HA 4.349 4.349 3.907 0.442 RESID 44 (K): CA 56.267 56.267 57.157 -0.890 RESID 44 (K): CB 32.825 32.825 30.820 2.005 RESID 44 (K): H 8.198 8.198 8.706 -0.508 RESID 45 (S): N 116.660 116.660 112.638 4.022 RESID 45 (S): HA 4.368 4.368 4.393 -0.025 RESID 45 (S): CA 58.477 58.477 58.671 -0.194 RESID 45 (S): CB 64.063 64.063 64.468 -0.405 RESID 45 (S): H 8.251 8.251 8.448 -0.197 RESID 46 (N): N 120.516 120.516 120.544 -0.028 RESID 46 (N): HA 4.361 4.361 4.295 0.066 RESID 46 (N): CA 54.657 54.657 56.262 -1.605 RESID 46 (N): CB 37.649 37.649 37.946 -0.297 RESID 46 (N): H 8.498 8.498 8.579 -0.081 RESID 47 (E): N 117.964 117.964 117.978 -0.014 RESID 47 (E): HA 3.350 3.350 2.923 0.427 RESID 47 (E): CA 59.213 59.213 58.839 0.374 RESID 47 (E): CB 28.998 28.998 28.886 0.112 RESID 47 (E): H 8.016 8.016 8.231 -0.215 RESID 48 (Q): N 119.468 119.468 119.203 0.265 RESID 48 (Q): HA 4.250 4.250 4.044 0.206 RESID 48 (Q): CA 58.529 58.529 58.409 0.120 RESID 48 (Q): CB 28.902 28.902 27.861 1.041 RESID 48 (Q): H 7.892 7.892 7.246 0.646 RESID 49 (L): N 120.145 120.145 119.578 0.567 RESID 49 (L): HA 4.232 4.232 4.107 0.124 RESID 49 (L): CA 57.479 57.479 58.666 -1.187 RESID 49 (L): CB 41.391 41.391 40.982 0.409 RESID 49 (L): H 7.699 7.699 7.446 0.253 RESID 50 (W): N 119.596 119.596 116.728 2.868 RESID 50 (W): HA 4.520 4.520 4.422 0.098 RESID 50 (W): CA 58.353 58.353 58.285 0.069 RESID 50 (W): CB 28.880 28.880 27.830 1.050 RESID 50 (W): H 8.385 8.385 7.303 1.082 RESID 51 (E): N 119.362 119.362 118.619 0.743 RESID 51 (E): HA 4.145 4.145 4.157 -0.012 RESID 51 (E): CA 60.035 60.035 59.618 0.417 RESID 51 (E): CB 29.675 29.675 29.212 0.463 RESID 51 (E): H 8.223 8.223 7.825 0.398 RESID 52 (I): N 119.018 119.018 119.621 -0.603 RESID 52 (I): HA 3.673 3.673 3.760 -0.087 RESID 52 (I): CA 65.511 65.511 65.259 0.252 RESID 52 (I): CB 38.532 38.532 37.993 0.539 RESID 52 (I): H 7.801 7.801 7.310 0.491 RESID 53 (M): N 118.133 118.133 117.719 0.414 RESID 53 (M): HA 4.452 4.452 4.082 0.370 RESID 53 (M): CA 58.216 58.216 58.266 -0.050 RESID 53 (M): CB 31.838 31.838 31.619 0.218 RESID 53 (M): H 8.411 8.411 7.939 0.472 RESID 54 (Q): N 120.855 120.855 119.062 1.793 RESID 54 (Q): HA 4.333 4.333 3.969 0.364 RESID 54 (Q): CA 59.004 59.004 59.361 -0.357 RESID 54 (Q): CB 27.824 27.824 28.779 -0.955 RESID 54 (Q): H 8.860 8.860 8.284 0.576 RESID 55 (L): N 122.788 122.788 119.062 3.726 RESID 55 (L): HA 4.302 4.302 4.194 0.108 RESID 55 (L): CA 58.685 58.685 57.943 0.742 RESID 55 (L): CB 42.695 42.695 41.795 0.900 RESID 55 (L): H 8.298 8.298 7.885 0.413 RESID 56 (H): N 118.426 118.426 118.143 0.283 RESID 56 (H): HA 4.317 4.317 4.236 0.081 RESID 56 (H): CA 60.732 60.732 60.053 0.678 RESID 56 (H): CB 30.530 30.530 29.495 1.035 RESID 56 (H): H 8.416 8.416 7.953 0.463 RESID 57 (H): N 121.197 121.197 119.760 1.437 RESID 57 (H): HA 4.318 4.318 4.524 -0.206 RESID 57 (H): CA 60.739 60.739 58.673 2.066 RESID 57 (H): CB 28.726 28.726 30.139 -1.413 RESID 57 (H): H 8.608 8.608 8.107 0.501 RESID 58 (Q): N 118.739 118.739 118.822 -0.083 RESID 58 (Q): HA 4.202 4.202 4.199 0.003 RESID 58 (Q): CA 59.507 59.507 59.445 0.062 RESID 58 (Q): CB 29.111 29.111 28.643 0.468 RESID 58 (Q): H 9.206 9.206 8.213 0.993 RESID 59 (R): N 122.498 122.498 120.562 1.936 RESID 59 (R): HA 3.437 3.437 3.715 -0.278 RESID 59 (R): CA 60.361 60.361 59.350 1.011 RESID 59 (R): H 8.623 8.623 8.648 -0.025 RESID 60 (S): N 114.930 114.930 115.286 -0.356 RESID 60 (S): HA 4.515 4.515 4.225 0.290 RESID 60 (S): CA 64.832 64.832 61.593 3.239 RESID 60 (S): CB 63.583 63.583 63.052 0.531 RESID 60 (S): H 7.993 7.993 8.583 -0.590 RESID 61 (R): N 124.417 124.417 122.730 1.687 RESID 61 (R): HA 4.204 4.204 4.175 0.029 RESID 61 (R): CA 58.852 58.852 59.668 -0.816 RESID 61 (R): CB 29.077 29.077 30.274 -1.198 RESID 61 (R): H 9.569 9.569 8.824 0.745 RESID 62 (Y): N 124.484 124.484 120.927 3.557 RESID 62 (Y): HA 4.676 4.676 4.272 0.404 RESID 62 (Y): CA 61.006 61.006 62.031 -1.025 RESID 62 (Y): CB 38.392 38.392 38.659 -0.267 RESID 62 (Y): H 8.622 8.622 8.455 0.167 RESID 63 (I): N 119.789 119.789 119.076 0.713 RESID 63 (I): HA 3.492 3.492 3.797 -0.305 RESID 63 (I): CA 65.693 65.693 65.517 0.175 RESID 63 (I): CB 38.023 38.023 38.352 -0.329 RESID 63 (I): H 7.588 7.588 8.073 -0.485 RESID 64 (Y): N 120.485 120.485 120.567 -0.082 RESID 64 (Y): HA 4.577 4.577 4.412 0.165 RESID 64 (Y): CA 61.759 61.759 61.564 0.195 RESID 64 (Y): CB 39.772 39.772 38.431 1.341 RESID 64 (Y): H 9.166 9.166 9.264 -0.098 RESID 65 (T): N 117.072 117.072 116.229 0.843 RESID 65 (T): HA 3.562 3.562 4.086 -0.524 RESID 65 (T): CA 67.016 67.016 66.339 0.677 RESID 65 (T): CB 68.711 68.711 69.182 -0.471 RESID 65 (T): H 8.987 8.987 8.300 0.687 RESID 66 (L): N 122.107 122.107 121.898 0.209 RESID 66 (L): HA 3.782 3.782 4.259 -0.477 RESID 66 (L): CA 58.476 58.476 58.200 0.276 RESID 66 (L): CB 43.183 43.183 40.885 2.298 RESID 66 (L): H 8.286 8.286 7.635 0.651 RESID 67 (Y): N 115.264 115.264 119.008 -3.744 RESID 67 (Y): HA 4.344 4.344 4.091 0.253 RESID 67 (Y): CA 60.830 60.830 61.626 -0.796 RESID 67 (Y): CB 40.376 40.376 39.455 0.921 RESID 67 (Y): H 7.983 7.983 8.402 -0.419 RESID 68 (Y): N 113.945 113.945 116.305 -2.360 RESID 68 (Y): HA 3.699 3.699 4.246 -0.547 RESID 68 (Y): CA 62.030 62.030 60.356 1.674 RESID 68 (Y): CB 38.046 38.046 38.621 -0.575 RESID 68 (Y): H 8.297 8.297 7.607 0.690 RESID 69 (K): N 114.346 114.346 118.569 -4.223 RESID 69 (K): HA 4.564 4.564 4.306 0.258 RESID 69 (K): CA 56.821 56.821 56.910 -0.089 RESID 69 (K): CB 31.980 31.980 33.189 -1.209 RESID 69 (K): H 7.084 7.084 7.486 -0.402 RESID 70 (R): N 114.676 114.676 119.532 -4.856 RESID 70 (R): HA 4.251 4.251 4.138 0.113 RESID 70 (R): CA 56.314 56.314 56.917 -0.603 RESID 70 (R): CB 31.128 31.128 30.624 0.504 RESID 70 (R): H 8.178 8.178 8.305 -0.127 RESID 71 (K): N 115.371 115.371 115.853 -0.482 RESID 71 (K): HA 4.036 4.036 3.803 0.233 RESID 71 (K): CA 57.121 57.121 56.911 0.210 RESID 71 (K): CB 28.897 28.897 29.784 -0.887 RESID 71 (K): H 6.843 6.843 7.797 -0.954 RESID 72 (A): N 117.701 117.701 121.528 -3.827 RESID 72 (A): HA 4.395 4.395 4.453 -0.058 RESID 72 (A): CA 52.597 52.597 51.761 0.836 RESID 72 (A): CB 21.560 21.560 19.789 1.771 RESID 72 (A): H 8.560 8.560 7.772 0.788 RESID 73 (I): N 107.605 107.605 117.770 -10.165 RESID 73 (I): CB 42.724 42.724 41.305 1.419 RESID 73 (I): H 7.074 7.074 7.393 -0.319 RESID 74 (S): N 118.425 118.425 118.415 0.010 RESID 74 (S): HA 4.484 4.484 4.854 -0.370 RESID 74 (S): CA 57.082 57.082 57.474 -0.391 RESID 74 (S): CB 65.396 65.396 65.983 -0.587 RESID 74 (S): H 8.797 8.797 8.339 0.458 RESID 75 (K): N 121.891 121.891 124.808 -2.917 RESID 75 (K): HA 3.851 3.851 4.199 -0.348 RESID 75 (K): CA 59.624 59.624 60.183 -0.559 RESID 75 (K): CB 32.368 32.368 32.489 -0.121 RESID 75 (K): H 9.024 9.024 9.133 -0.109 RESID 76 (D): N 115.908 115.908 119.533 -3.625 RESID 76 (D): HA 4.423 4.423 4.412 0.011 RESID 76 (D): CA 57.362 57.362 57.606 -0.244 RESID 76 (D): CB 40.391 40.391 40.307 0.084 RESID 76 (D): H 8.161 8.161 7.926 0.235 RESID 77 (L): N 121.705 121.705 121.106 0.599 RESID 77 (L): HA 4.180 4.180 4.128 0.052 RESID 77 (L): CA 57.818 57.818 57.965 -0.147 RESID 77 (L): H 8.345 8.345 7.496 0.849 RESID 78 (Y): N 121.511 121.511 119.870 1.641 RESID 78 (Y): HA 3.789 3.789 4.007 -0.218 RESID 78 (Y): CA 62.857 62.857 60.798 2.059 RESID 78 (Y): CB 38.369 38.369 37.801 0.568 RESID 78 (Y): H 8.598 8.598 8.566 0.032 RESID 79 (D): N 117.189 117.189 119.714 -2.525 RESID 79 (D): HA 4.066 4.066 4.029 0.037 RESID 79 (D): CA 57.219 57.219 57.203 0.016 RESID 79 (D): CB 40.003 40.003 40.708 -0.705 RESID 79 (D): H 9.106 9.106 8.554 0.552 RESID 80 (W): N 123.400 123.400 122.583 0.817 RESID 80 (W): HA 4.160 4.160 4.143 0.017 RESID 80 (W): CA 62.368 62.368 61.911 0.457 RESID 80 (W): CB 29.969 29.969 29.335 0.634 RESID 80 (W): H 7.931 7.931 8.497 -0.566 RESID 81 (L): N 119.674 119.674 118.766 0.908 RESID 81 (L): HA 3.971 3.971 2.805 1.166 RESID 81 (L): CA 58.294 58.294 57.642 0.652 RESID 81 (L): CB 41.818 41.818 41.584 0.234 RESID 81 (L): H 8.814 8.814 8.032 0.782 RESID 82 (I): N 118.746 118.746 117.879 0.867 RESID 82 (I): HA 3.861 3.861 3.743 0.118 RESID 82 (I): CA 62.734 62.734 63.084 -0.350 RESID 82 (I): CB 36.236 36.236 36.550 -0.314 RESID 82 (I): H 7.886 7.886 7.530 0.356 RESID 83 (K): N 124.819 124.819 118.924 5.895 RESID 83 (K): HA 3.911 3.911 4.107 -0.196 RESID 83 (K): CA 59.643 59.643 58.076 1.567 RESID 83 (K): CB 32.027 32.027 32.685 -0.658 RESID 83 (K): H 8.224 8.224 7.609 0.615 RESID 84 (E): N 115.404 115.404 117.752 -2.348 RESID 84 (E): HA 3.841 3.841 4.253 -0.412 RESID 84 (E): CA 55.582 55.582 55.040 0.542 RESID 84 (E): CB 29.459 29.459 28.351 1.109 RESID 84 (E): H 8.138 8.138 7.260 0.878 RESID 85 (K): N 111.563 111.563 118.160 -6.597 RESID 85 (K): HA 3.820 3.820 3.944 -0.124 RESID 85 (K): CA 57.890 57.890 57.249 0.641 RESID 85 (K): CB 28.005 28.005 30.700 -2.695 RESID 85 (K): H 7.719 7.719 7.900 -0.181 RESID 86 (Y): N 116.916 116.916 118.799 -1.883 RESID 86 (Y): HA 4.137 4.137 4.417 -0.280 RESID 86 (Y): CA 61.228 61.228 58.382 2.846 RESID 86 (Y): CB 39.535 39.535 40.419 -0.884 RESID 86 (Y): H 8.521 8.521 8.133 0.388 RESID 87 (A): N 113.715 113.715 118.839 -5.124 RESID 87 (A): HA 4.738 4.738 4.435 0.303 RESID 87 (A): CA 49.121 49.121 50.530 -1.409 RESID 87 (A): CB 23.295 23.295 21.276 2.019 RESID 87 (A): H 6.959 6.959 7.911 -0.952 RESID 88 (D): N 119.344 119.344 119.789 -0.445 RESID 88 (D): HA 4.544 4.544 4.830 -0.286 RESID 88 (D): CA 52.714 52.714 53.053 -0.340 RESID 88 (D): CB 41.845 41.845 41.860 -0.015 RESID 88 (D): H 7.870 7.870 8.493 -0.623 RESID 89 (K): N 125.312 125.312 126.036 -0.724 RESID 89 (K): HA 3.834 3.834 4.048 -0.214 RESID 89 (K): CA 59.409 59.409 59.568 -0.159 RESID 89 (K): CB 32.848 32.848 32.460 0.388 RESID 89 (K): H 8.467 8.467 8.752 -0.285 RESID 90 (L): N 119.899 119.899 120.009 -0.110 RESID 90 (L): HA 4.023 4.023 4.014 0.009 RESID 90 (L): CA 57.049 57.049 57.961 -0.912 RESID 90 (L): CB 41.099 41.099 41.700 -0.601 RESID 90 (L): H 8.076 8.076 7.884 0.192 RESID 91 (L): N 123.148 123.148 120.202 2.946 RESID 91 (L): HA 3.498 3.498 3.702 -0.204 RESID 91 (L): CA 56.971 56.971 57.708 -0.737 RESID 91 (L): CB 41.823 41.823 41.678 0.145 RESID 91 (L): H 7.120 7.120 7.388 -0.268 RESID 92 (I): N 116.780 116.780 118.872 -2.092 RESID 92 (I): HA 3.265 3.265 3.555 -0.290 RESID 92 (I): CA 65.178 65.178 65.388 -0.210 RESID 92 (I): CB 38.209 38.209 37.394 0.815 RESID 92 (I): H 7.384 7.384 8.189 -0.805 RESID 93 (A): N 117.061 117.061 122.594 -5.533 RESID 93 (A): HA 3.930 3.930 4.043 -0.113 RESID 93 (A): CA 54.839 54.839 55.374 -0.535 RESID 93 (A): CB 18.125 18.125 18.132 -0.007 RESID 93 (A): H 7.437 7.437 8.514 -1.077 RESID 94 (K): N 116.036 116.036 119.033 -2.997 RESID 94 (K): HA 3.803 3.803 3.731 0.072 RESID 94 (K): CA 56.945 56.945 59.204 -2.259 RESID 94 (K): CB 31.047 31.047 31.811 -0.764 RESID 94 (K): H 7.012 7.012 7.789 -0.777 RESID 95 (W): N 118.700 118.700 117.023 1.677 RESID 95 (W): HA 4.814 4.814 4.533 0.281 RESID 95 (W): CA 57.136 57.136 59.248 -2.112 RESID 95 (W): CB 28.171 28.171 29.155 -0.984 RESID 95 (W): H 7.611 7.611 7.640 -0.029 RESID 96 (R): N 113.031 113.031 116.429 -3.398 RESID 96 (R): HA 4.233 4.233 4.247 -0.014 RESID 96 (R): CA 56.234 56.234 58.081 -1.847 RESID 96 (R): CB 30.245 30.245 30.642 -0.397 RESID 96 (R): H 7.066 7.066 7.474 -0.408 RESID 97 (K): N 123.252 123.252 119.324 3.928 RESID 97 (K): HA 4.634 4.634 4.250 0.384 RESID 97 (K): CA 54.937 54.937 57.145 -2.208 RESID 97 (K): CB 34.166 34.166 32.950 1.216 RESID 97 (K): H 8.467 8.467 8.254 0.213 RESID 98 (T): N 119.993 119.993 114.217 5.776 RESID 98 (T): HA 4.224 4.224 4.519 -0.295 RESID 98 (T): CA 64.670 64.670 61.740 2.930 RESID 98 (T): CB 69.200 69.200 69.555 -0.355 RESID 98 (T): H 8.329 8.329 8.083 0.246 RESID 99 (G): N 116.645 116.645 113.406 3.239 RESID 99 (G): CA 45.047 45.047 44.943 0.104 RESID 99 (G): H 9.273 9.273 8.703 0.570 RESID 100 (Y): N 120.784 120.784 122.027 -1.243 RESID 100 (Y): HA 4.704 4.704 4.613 0.091 RESID 100 (Y): CA 57.697 57.697 56.199 1.498 RESID 100 (Y): CB 39.413 39.413 36.026 3.387 RESID 100 (Y): H 8.457 8.457 8.010 0.447 RESID 101 (E): N 119.482 119.482 121.732 -2.250 RESID 101 (E): HA 4.601 4.601 4.265 0.336 RESID 101 (E): CA 61.207 61.207 58.387 2.820 RESID 101 (E): CB 29.648 29.648 30.247 -0.598 RESID 101 (E): H 9.836 9.836 7.948 1.888 RESID 102 (K): N 115.179 115.179 120.303 -5.124 RESID 102 (K): HA 4.295 4.295 4.563 -0.268 RESID 102 (K): CA 54.207 54.207 55.174 -0.967 RESID 102 (K): CB 32.489 32.489 32.494 -0.005 RESID 102 (K): H 8.291 8.291 8.014 0.277 RESID 103 (L): N 119.637 119.637 124.342 -4.705 RESID 103 (L): HA 4.385 4.385 4.789 -0.404 RESID 103 (L): CA 56.549 56.549 54.388 2.161 RESID 103 (L): CB 43.864 43.864 44.322 -0.458 RESID 103 (L): H 7.642 7.642 8.483 -0.841 RESID 104 (C): N 129.651 129.651 121.726 7.925 RESID 104 (C): HA 4.498 4.498 4.867 -0.369 RESID 104 (C): CA 58.076 58.076 58.531 -0.455 RESID 104 (C): CB 32.301 32.301 28.225 4.076 RESID 104 (C): H 8.638 8.638 8.889 -0.251 RESID 105 (C): N 120.206 120.206 118.112 2.094 RESID 105 (C): HA 4.806 4.806 4.834 -0.028 RESID 105 (C): CA 58.271 58.271 56.859 1.412 RESID 105 (C): CB 32.062 32.062 30.165 1.897 RESID 105 (C): H 8.158 8.158 8.028 0.130 RESID 106 (L): N 115.513 115.513 121.199 -5.686 RESID 106 (L): HA 4.054 4.054 4.253 -0.199 RESID 106 (L): CA 56.110 56.110 56.812 -0.702 RESID 106 (L): CB 41.227 41.227 42.352 -1.125 RESID 106 (L): H 8.466 8.466 8.354 0.112 RESID 107 (R): N 122.711 122.711 119.606 3.105 RESID 107 (R): HA 3.993 3.993 4.300 -0.307 RESID 107 (R): CA 58.311 58.311 56.136 2.175 RESID 107 (R): CB 28.965 28.965 29.251 -0.286 RESID 107 (R): H 8.131 8.131 8.051 0.080 RESID 108 (C): N 119.055 119.055 119.176 -0.121 RESID 108 (C): HA 4.101 4.101 4.720 -0.619 RESID 108 (C): CA 63.936 63.936 57.832 6.104 RESID 108 (C): CB 30.934 30.934 27.013 3.921 RESID 108 (C): H 8.010 8.010 8.149 -0.139 RESID 109 (I): N 107.315 107.315 112.879 -5.564 RESID 109 (I): HA 4.684 4.684 4.420 0.264 RESID 109 (I): CA 60.483 60.483 60.851 -0.368 RESID 109 (I): CB 38.320 38.320 39.210 -0.890 RESID 109 (I): H 7.105 7.105 7.460 -0.355 RESID 110 (Q): N 122.468 122.468 123.296 -0.828 RESID 110 (Q): HA 4.268 4.268 4.176 0.092 RESID 110 (Q): CA 55.981 55.981 56.377 -0.396 RESID 110 (Q): CB 29.656 29.656 26.902 2.754 RESID 110 (Q): H 7.156 7.156 8.555 -1.399 RESID 111 (K): N 124.650 124.650 120.937 3.713 RESID 111 (K): HA 4.246 4.246 4.558 -0.312 RESID 111 (K): CA 56.546 56.546 55.521 1.025 RESID 111 (K): CB 32.846 32.846 35.846 -2.999 RESID 111 (K): H 8.522 8.522 8.397 0.125 RESID 112 (N): N 120.972 120.972 117.781 3.191 RESID 112 (N): HA 4.778 4.778 4.727 0.051 RESID 112 (N): CA 52.902 52.902 54.878 -1.976 RESID 112 (N): CB 39.328 39.328 39.816 -0.488 RESID 112 (N): H 8.360 8.360 8.933 -0.573 RESID 113 (E): N 121.710 121.710 119.320 2.390 RESID 113 (E): HA 4.248 4.248 4.519 -0.271 RESID 113 (E): CA 58.611 58.611 57.483 1.128 RESID 113 (E): CB 29.590 29.590 31.254 -1.664 RESID 113 (E): H 9.023 9.023 8.527 0.496 RESID 114 (T): N 112.186 112.186 113.877 -1.691 RESID 114 (T): HA 4.321 4.321 4.511 -0.190 RESID 114 (T): CA 63.161 63.161 60.883 2.278 RESID 114 (T): CB 69.481 69.481 69.820 -0.339 RESID 114 (T): H 8.112 8.112 7.623 0.489 RESID 115 (N): N 119.112 119.112 119.691 -0.579 RESID 115 (N): HA 4.829 4.829 4.784 0.045 RESID 115 (N): CA 53.110 53.110 52.823 0.287 RESID 115 (N): CB 38.659 38.659 38.249 0.410 RESID 115 (N): H 8.047 8.047 8.417 -0.370 RESID 116 (N): N 117.175 117.175 123.307 -6.132 RESID 116 (N): HA 4.615 4.615 4.897 -0.282 RESID 116 (N): CA 53.965 53.965 52.830 1.135 RESID 116 (N): CB 38.173 38.173 40.094 -1.921 RESID 116 (N): H 8.364 8.364 8.206 0.158 RESID 117 (G): N 107.294 107.294 109.921 -2.627 RESID 117 (G): CA 45.882 45.882 44.897 0.985 RESID 117 (G): H 8.264 8.264 8.443 -0.179 RESID 118 (S): N 115.475 115.475 119.593 -4.118 RESID 118 (S): HA 4.586 4.586 4.711 -0.125 RESID 118 (S): CA 57.974 57.974 57.419 0.555 RESID 118 (S): CB 64.479 64.479 65.167 -0.688 RESID 118 (S): H 7.905 7.905 8.310 -0.405 RESID 119 (T): N 111.360 111.360 118.257 -6.897 RESID 119 (T): HA 4.450 4.450 4.547 -0.097 RESID 119 (T): CA 61.215 61.215 61.170 0.045 RESID 119 (T): CB 70.569 70.569 71.041 -0.472 RESID 119 (T): H 8.044 8.044 8.250 -0.206 RESID 120 (C): N 122.708 122.708 121.120 1.588 RESID 120 (C): HA 4.255 4.255 4.768 -0.513 RESID 120 (C): CA 61.469 61.469 57.473 3.996 RESID 120 (C): CB 30.892 30.892 29.375 1.517 RESID 120 (C): H 8.045 8.045 8.469 -0.424 RESID 121 (I): N 132.463 132.463 123.853 8.610 RESID 121 (I): HA 4.025 4.025 3.848 0.177 RESID 121 (I): CA 63.353 63.353 63.055 0.298 RESID 121 (I): CB 38.222 38.222 37.643 0.579 RESID 121 (I): H 8.237 8.237 8.394 -0.157 RESID 122 (C): N 123.931 123.931 117.991 5.940 RESID 122 (C): HA 4.233 4.233 4.211 0.022 RESID 122 (C): CA 60.230 60.230 60.380 -0.150 RESID 122 (C): CB 30.602 30.602 25.958 4.644 RESID 122 (C): H 9.355 9.355 7.557 1.798 RESID 123 (R): N 119.561 119.561 121.622 -2.061 RESID 123 (R): HA 4.150 4.150 4.325 -0.175 RESID 123 (R): CA 53.177 53.177 57.933 -4.756 RESID 123 (R): CB 27.961 27.961 30.504 -2.543 RESID 123 (R): H 7.677 7.677 7.631 0.046 RESID 124 (V): N 122.794 122.794 121.554 1.240 RESID 124 (V): HA 4.081 4.081 4.132 -0.051 RESID 124 (V): CA 60.647 60.647 61.215 -0.568 RESID 124 (V): CB 32.857 32.857 31.941 0.916 RESID 124 (V): H 7.578 7.578 7.566 0.012 RESID 125 (P): HA 4.263 4.263 4.494 -0.231 RESID 125 (P): CA 63.268 63.268 62.189 1.079 RESID 125 (P): CB 32.379 32.379 32.773 -0.394 RESID 126 (R): N 128.350 128.350 119.782 8.568 RESID 126 (R): HA 3.912 3.912 4.036 -0.124 RESID 126 (R): CA 59.653 59.653 59.901 -0.249 RESID 126 (R): CB 29.339 29.339 29.309 0.030 RESID 126 (R): H 9.534 9.534 8.723 0.811 RESID 127 (A): N 119.169 119.169 122.359 -3.190 RESID 127 (A): HA 4.192 4.192 4.132 0.060 RESID 127 (A): CA 55.227 55.227 55.112 0.115 RESID 127 (A): CB 18.363 18.363 18.034 0.329 RESID 127 (A): H 9.263 9.263 8.364 0.899 RESID 128 (Q): N 117.345 117.345 118.252 -0.907 RESID 128 (Q): HA 4.209 4.209 4.126 0.083 RESID 128 (Q): CA 58.506 58.506 58.804 -0.298 RESID 128 (Q): CB 28.220 28.220 28.250 -0.030 RESID 128 (Q): H 7.448 7.448 8.334 -0.886 RESID 129 (L): N 120.561 120.561 120.920 -0.359 RESID 129 (L): HA 4.088 4.088 4.321 -0.233 RESID 129 (L): CA 57.952 57.952 57.779 0.173 RESID 129 (L): CB 41.817 41.817 41.932 -0.115 RESID 129 (L): H 7.622 7.622 7.537 0.085 RESID 130 (E): N 119.122 119.122 118.325 0.797 RESID 130 (E): HA 3.956 3.956 3.909 0.047 RESID 130 (E): CA 59.353 59.353 59.949 -0.596 RESID 130 (E): CB 29.337 29.337 29.261 0.076 RESID 130 (E): H 8.656 8.656 8.543 0.113 RESID 131 (E): N 121.469 121.469 119.240 2.229 RESID 131 (E): HA 4.163 4.163 4.013 0.150 RESID 131 (E): CA 59.288 59.288 59.766 -0.478 RESID 131 (E): CB 29.422 29.422 29.325 0.098 RESID 131 (E): H 7.922 7.922 7.818 0.104 RESID 132 (E): N 119.241 119.241 119.329 -0.088 RESID 132 (E): HA 3.998 3.998 3.988 0.010 RESID 132 (E): CA 59.327 59.327 59.296 0.031 RESID 132 (E): CB 29.421 29.421 29.300 0.121 RESID 132 (E): H 8.099 8.099 7.614 0.485 RESID 133 (A): N 121.302 121.302 121.843 -0.541 RESID 133 (A): HA 4.053 4.053 4.047 0.006 RESID 133 (A): CA 54.973 54.973 55.199 -0.226 RESID 133 (A): CB 18.154 18.154 18.203 -0.049 RESID 133 (A): H 7.795 7.795 7.681 0.114 RESID 134 (R): N 118.757 118.757 117.522 1.235 RESID 134 (R): HA 4.143 4.143 4.108 0.035 RESID 134 (R): CA 59.438 59.438 58.342 1.096 RESID 134 (R): CB 30.148 30.148 29.723 0.425 RESID 134 (R): H 8.145 8.145 8.064 0.081 RESID 135 (K): N 119.496 119.496 120.326 -0.830 RESID 135 (K): HA 4.073 4.073 4.219 -0.146 RESID 135 (K): CA 59.327 59.327 58.504 0.823 RESID 135 (K): CB 32.539 32.539 32.669 -0.130 RESID 135 (K): H 8.036 8.036 7.748 0.288 RESID 136 (K): N 116.645 116.645 118.267 -1.622 RESID 136 (K): HA 4.362 4.362 4.407 -0.045 RESID 136 (K): CA 56.575 56.575 54.425 2.151 RESID 136 (K): CB 33.629 33.629 32.213 1.416 RESID 136 (K): H 7.682 7.682 7.708 -0.026 RESID 137 (G): N 109.349 109.349 109.283 0.066 RESID 137 (G): CA 46.358 46.358 46.310 0.048 RESID 137 (G): H 8.064 8.064 7.706 0.358 RESID 138 (T): N 112.870 112.870 113.753 -0.883 RESID 138 (T): HA 4.735 4.735 4.624 0.111 RESID 138 (T): CA 59.308 59.308 60.501 -1.193 RESID 138 (T): CB 70.755 70.755 70.900 -0.145 RESID 138 (T): H 8.111 8.111 8.181 -0.070 RESID 139 (Q): N 118.177 118.177 120.520 -2.343 RESID 139 (Q): HA 4.609 4.609 4.597 0.012 RESID 139 (Q): CA 54.435 54.435 55.049 -0.614 RESID 139 (Q): CB 30.777 30.777 31.201 -0.424 RESID 139 (Q): H 8.227 8.227 8.295 -0.068 RESID 140 (V): N 123.601 123.601 120.814 2.787 RESID 140 (V): HA 3.790 3.790 4.369 -0.579 RESID 140 (V): CA 63.934 63.934 61.119 2.815 RESID 140 (V): CB 32.154 32.154 34.000 -1.846 RESID 140 (V): H 8.839 8.839 8.175 0.664 RESID 141 (S): HA 4.524 4.524 4.524 0.000 RESID 141 (S): CA 57.841 57.841 58.346 -0.505 RESID 141 (S): CB 64.174 64.174 63.432 0.742 RESID 142 (F): N 123.726 123.726 123.886 -0.160 RESID 142 (F): HA 4.458 4.458 4.719 -0.261 RESID 142 (F): CA 58.673 58.673 58.097 0.576 RESID 142 (F): CB 40.055 40.055 40.992 -0.938 RESID 142 (F): H 7.534 7.534 8.110 -0.576 RESID 143 (H): N 126.548 126.548 119.123 7.425 RESID 143 (H): HA 4.336 4.336 4.339 -0.003 RESID 143 (H): CA 56.837 56.837 56.363 0.474 RESID 143 (H): CB 31.949 31.949 32.312 -0.363 RESID 143 (H): H 8.308 8.308 7.170 1.138 RESID 144 (Q): N 115.094 115.094 117.883 -2.789 RESID 144 (Q): HA 4.433 4.433 4.668 -0.235 RESID 144 (Q): CA 54.210 54.210 54.053 0.157 RESID 144 (Q): CB 32.925 32.925 31.498 1.427 RESID 144 (Q): H 7.203 7.203 7.050 0.153 RESID 145 (C): N 123.088 123.088 120.186 2.902 RESID 145 (C): HA 4.961 4.961 5.079 -0.118 RESID 145 (C): CA 57.978 57.978 56.752 1.226 RESID 145 (C): CB 33.555 33.555 30.032 3.523 RESID 145 (C): H 8.668 8.668 8.444 0.224 RESID 146 (V): N 113.265 113.265 121.109 -7.844 RESID 146 (V): HA 4.238 4.238 4.302 -0.064 RESID 146 (V): CA 64.001 64.001 64.645 -0.644 RESID 146 (V): CB 32.157 32.157 32.176 -0.019 RESID 146 (V): H 8.198 8.198 8.537 -0.339 RESID 147 (H): N 120.556 120.556 117.504 3.052 RESID 147 (H): HA 4.604 4.604 4.362 0.242 RESID 147 (H): CA 58.708 58.708 58.646 0.062 RESID 147 (H): CB 32.204 32.204 29.356 2.848 RESID 147 (H): H 7.151 7.151 8.416 -1.265 RESID 148 (C): N 112.110 112.110 112.784 -0.674 RESID 148 (C): HA 4.889 4.889 4.149 0.740 RESID 148 (C): CA 57.952 57.952 55.505 2.447 RESID 148 (C): CB 32.956 32.956 30.017 2.938 RESID 148 (C): H 7.413 7.413 7.115 0.298 RESID 149 (G): N 112.797 112.797 107.830 4.967 RESID 149 (G): CA 45.327 45.327 44.266 1.061 RESID 149 (G): H 6.949 6.949 8.166 -1.217 RESID 150 (C): N 127.277 127.277 120.165 7.112 RESID 150 (C): HA 3.932 3.932 4.543 -0.611 RESID 150 (C): CA 61.362 61.362 57.343 4.019 RESID 150 (C): CB 30.632 30.632 29.837 0.795 RESID 150 (C): H 8.240 8.240 7.125 1.115 RESID 151 (R): N 125.476 125.476 127.017 -1.541 RESID 151 (R): HA 4.775 4.775 4.313 0.462 RESID 151 (R): CA 56.164 56.164 54.849 1.315 RESID 151 (R): CB 30.354 30.354 29.477 0.877 RESID 151 (R): H 8.492 8.492 8.687 -0.195 RESID 152 (G): N 117.275 117.275 108.461 8.814 RESID 152 (G): CA 45.523 45.523 45.502 0.021 RESID 152 (G): H 9.812 9.812 7.665 2.147 RESID 153 (C): N 126.187 126.187 118.785 7.402 RESID 153 (C): HA 4.842 4.842 4.814 0.028 RESID 153 (C): CA 57.130 57.130 55.765 1.365 RESID 153 (C): CB 31.368 31.368 28.207 3.160 RESID 153 (C): H 8.930 8.930 8.129 0.801 RESID 154 (A): N 125.869 125.869 125.143 0.726 RESID 154 (A): HA 4.159 4.159 5.025 -0.866 RESID 154 (A): CA 53.187 53.187 51.204 1.983 RESID 154 (A): CB 18.937 18.937 21.234 -2.297 RESID 154 (A): H 8.616 8.616 8.484 0.132 RESID 155 (S): N 116.724 116.724 118.852 -2.128 RESID 155 (S): HA 4.283 4.283 4.637 -0.354 RESID 155 (S): CA 60.136 60.136 58.566 1.569 RESID 155 (S): CB 63.575 63.575 63.396 0.179 RESID 155 (S): H 9.358 9.358 8.741 0.617 RESID 156 (T): N 111.893 111.893 111.272 0.621 RESID 156 (T): HA 4.358 4.358 4.413 -0.055 RESID 156 (T): CA 61.264 61.264 62.541 -1.277 RESID 156 (T): CB 69.999 69.999 69.853 0.146 RESID 156 (T): H 7.638 7.638 7.858 -0.220 N HA C CA CB H RESID 1 (S): 0.575 -0.135 ----- -0.464 -1.005 -0.056 RESID 2 (P): ----- -0.307 ----- 0.556 -0.537 ----- RESID 3 (R): 2.214 -0.392 ----- 0.871 -1.714 0.094 RESID 4 (I): -0.958 -0.219 ----- -0.332 0.751 -0.336 RESID 5 (K): -0.173 -0.347 ----- 1.046 -1.573 0.031 RESID 6 (T): 1.262 -0.213 ----- 0.238 1.135 -0.117 RESID 7 (R): -1.927 -0.141 ----- -0.142 -0.180 -0.064 RESID 8 (R): 0.657 -0.161 ----- 0.151 -0.885 0.214 RESID 9 (S): 1.231 -0.199 ----- 0.716 -0.641 0.020 RESID 10 (K): 1.646 -0.145 ----- 0.489 -1.832 -0.056 RESID 11 (P): ----- -0.147 ----- 0.219 -0.290 ----- RESID 12 (A): 1.657 -0.260 ----- 0.464 1.236 0.189 RESID 13 (P): ----- -0.227 ----- 0.424 0.120 ----- RESID 14 (D): -1.188 0.099 ----- -0.244 0.577 -0.537 RESID 15 (G): 5.419 ----- ----- -1.787 ----- 0.480 RESID 16 (F): 0.574 -0.123 ----- 1.119 0.564 -0.138 RESID 17 (E): -3.675 -0.053 ----- -0.135 -0.830 0.869 RESID 18 (K): -1.437 0.095 ----- -0.456 -0.098 -0.490 RESID 19 (I): -0.942 0.049 ----- 1.079 1.022 -0.448 RESID 20 (K): 1.580 -0.144 ----- 1.468 -0.571 0.147 RESID 21 (P): ----- -0.230 ----- 2.001 -1.099 ----- RESID 22 (T): -0.480 -0.202 ----- 0.026 0.195 -0.986 RESID 23 (L): -0.275 0.435 ----- 0.979 -1.494 0.383 RESID 24 (T): 4.736 0.147 ----- 0.042 0.092 1.679 RESID 25 (D): 1.068 0.108 ----- 0.976 -0.408 -0.122 RESID 26 (F): -2.711 0.263 ----- 0.859 0.520 -0.017 RESID 27 (E): 1.649 0.019 ----- 0.490 0.512 0.136 RESID 28 (I): 2.093 -0.164 ----- 0.679 -0.176 0.805 RESID 29 (Q): -1.293 0.073 ----- 0.581 1.079 0.510 RESID 30 (L): 1.496 -0.132 ----- 0.615 0.181 0.176 RESID 31 (R): 1.699 0.095 ----- 0.019 0.652 0.268 RESID 32 (D): -0.498 0.047 ----- -0.149 -0.468 0.733 RESID 33 (A): -0.748 0.443 ----- -0.925 0.379 0.601 RESID 34 (Q): -2.952 0.232 ----- -2.329 1.188 -0.240 RESID 35 (K): 1.497 0.207 ----- -1.541 1.040 -0.371 RESID 36 (D): 1.707 0.240 ----- -2.690 0.335 0.638 RESID 37 (K): 6.596 0.294 ----- -1.530 0.770 0.681 RESID 38 (S): 3.591 -0.103 ----- -0.392 -0.428 0.759 RESID 39 (S): 1.334 -0.055 ----- -0.628 -0.466 -0.106 RESID 40 (K): 0.328 -0.074 ----- 1.498 -0.187 0.472 RESID 41 (L): -4.291 -0.413 ----- 0.989 -0.097 -0.496 RESID 42 (A): 0.075 -0.269 ----- 0.328 -0.841 -0.379 RESID 43 (A): 0.235 -0.285 ----- 1.238 -0.737 0.383 RESID 44 (K): -1.746 0.442 ----- -0.890 2.005 -0.508 RESID 45 (S): 4.022 -0.025 ----- -0.194 -0.405 -0.197 RESID 46 (N): -0.028 0.066 ----- -1.605 -0.297 -0.081 RESID 47 (E): -0.014 0.427 ----- 0.374 0.112 -0.215 RESID 48 (Q): 0.265 0.206 ----- 0.120 1.041 0.646 RESID 49 (L): 0.567 0.124 ----- -1.187 0.409 0.253 RESID 50 (W): 2.868 0.098 ----- 0.069 1.050 1.082 RESID 51 (E): 0.743 -0.012 ----- 0.417 0.463 0.398 RESID 52 (I): -0.603 -0.087 ----- 0.252 0.539 0.491 RESID 53 (M): 0.414 0.370 ----- -0.050 0.218 0.472 RESID 54 (Q): 1.793 0.364 ----- -0.357 -0.955 0.576 RESID 55 (L): 3.726 0.108 ----- 0.742 0.900 0.413 RESID 56 (H): 0.283 0.081 ----- 0.678 1.035 0.463 RESID 57 (H): 1.437 -0.206 ----- 2.066 -1.413 0.501 RESID 58 (Q): -0.083 0.003 ----- 0.062 0.468 0.993 RESID 59 (R): 1.936 -0.278 ----- 1.011 ----- -0.025 RESID 60 (S): -0.356 0.290 ----- 3.239 0.531 -0.590 RESID 61 (R): 1.687 0.029 ----- -0.816 -1.198 0.745 RESID 62 (Y): 3.557 0.404 ----- -1.025 -0.267 0.167 RESID 63 (I): 0.713 -0.305 ----- 0.175 -0.329 -0.485 RESID 64 (Y): -0.082 0.165 ----- 0.195 1.341 -0.098 RESID 65 (T): 0.843 -0.524 ----- 0.677 -0.471 0.687 RESID 66 (L): 0.209 -0.477 ----- 0.276 2.298 0.651 RESID 67 (Y): -3.744 0.253 ----- -0.796 0.921 -0.419 RESID 68 (Y): -2.360 -0.547 ----- 1.674 -0.575 0.690 RESID 69 (K): -4.223 0.258 ----- -0.089 -1.209 -0.402 RESID 70 (R): -4.856 0.113 ----- -0.603 0.504 -0.127 RESID 71 (K): -0.482 0.233 ----- 0.210 -0.887 -0.954 RESID 72 (A): -3.827 -0.058 ----- 0.836 1.771 0.788 RESID 73 (I): -10.165 ----- ----- ----- 1.419 -0.319 RESID 74 (S): 0.010 -0.370 ----- -0.391 -0.587 0.458 RESID 75 (K): -2.917 -0.348 ----- -0.559 -0.121 -0.109 RESID 76 (D): -3.625 0.011 ----- -0.244 0.084 0.235 RESID 77 (L): 0.599 0.052 ----- -0.147 ----- 0.849 RESID 78 (Y): 1.641 -0.218 ----- 2.059 0.568 0.032 RESID 79 (D): -2.525 0.037 ----- 0.016 -0.705 0.552 RESID 80 (W): 0.817 0.017 ----- 0.457 0.634 -0.566 RESID 81 (L): 0.908 1.166 ----- 0.652 0.234 0.782 RESID 82 (I): 0.867 0.118 ----- -0.350 -0.314 0.356 RESID 83 (K): 5.895 -0.196 ----- 1.567 -0.658 0.615 RESID 84 (E): -2.348 -0.412 ----- 0.542 1.109 0.878 RESID 85 (K): -6.597 -0.124 ----- 0.641 -2.695 -0.181 RESID 86 (Y): -1.883 -0.280 ----- 2.846 -0.884 0.388 RESID 87 (A): -5.124 0.303 ----- -1.409 2.019 -0.952 RESID 88 (D): -0.445 -0.286 ----- -0.340 -0.015 -0.623 RESID 89 (K): -0.724 -0.214 ----- -0.159 0.388 -0.285 RESID 90 (L): -0.110 0.009 ----- -0.912 -0.601 0.192 RESID 91 (L): 2.946 -0.204 ----- -0.737 0.145 -0.268 RESID 92 (I): -2.092 -0.290 ----- -0.210 0.815 -0.805 RESID 93 (A): -5.533 -0.113 ----- -0.535 -0.007 -1.077 RESID 94 (K): -2.997 0.072 ----- -2.259 -0.764 -0.777 RESID 95 (W): 1.677 0.281 ----- -2.112 -0.984 -0.029 RESID 96 (R): -3.398 -0.014 ----- -1.847 -0.397 -0.408 RESID 97 (K): 3.928 0.384 ----- -2.208 1.216 0.213 RESID 98 (T): 5.776 -0.295 ----- 2.930 -0.355 0.246 RESID 99 (G): 3.239 ----- ----- 0.104 ----- 0.570 RESID 100 (Y): -1.243 0.091 ----- 1.498 3.387 0.447 RESID 101 (E): -2.250 0.336 ----- 2.820 -0.598 1.888 RESID 102 (K): -5.124 -0.268 ----- -0.967 -0.005 0.277 RESID 103 (L): -4.705 -0.404 ----- 2.161 -0.458 -0.841 RESID 104 (C): 7.925 -0.369 ----- -0.455 4.076 -0.251 RESID 105 (C): 2.094 -0.028 ----- 1.412 1.897 0.130 RESID 106 (L): -5.686 -0.199 ----- -0.702 -1.125 0.112 RESID 107 (R): 3.105 -0.307 ----- 2.175 -0.286 0.080 RESID 108 (C): -0.121 -0.619 ----- 6.104 3.921 -0.139 RESID 109 (I): -5.564 0.264 ----- -0.368 -0.890 -0.355 RESID 110 (Q): -0.828 0.092 ----- -0.396 2.754 -1.399 RESID 111 (K): 3.713 -0.312 ----- 1.025 -2.999 0.125 RESID 112 (N): 3.191 0.051 ----- -1.976 -0.488 -0.573 RESID 113 (E): 2.390 -0.271 ----- 1.128 -1.664 0.496 RESID 114 (T): -1.691 -0.190 ----- 2.278 -0.339 0.489 RESID 115 (N): -0.579 0.045 ----- 0.287 0.410 -0.370 RESID 116 (N): -6.132 -0.282 ----- 1.135 -1.921 0.158 RESID 117 (G): -2.627 ----- ----- 0.985 ----- -0.179 RESID 118 (S): -4.118 -0.125 ----- 0.555 -0.688 -0.405 RESID 119 (T): -6.897 -0.097 ----- 0.045 -0.472 -0.206 RESID 120 (C): 1.588 -0.513 ----- 3.996 1.517 -0.424 RESID 121 (I): 8.610 0.177 ----- 0.298 0.579 -0.157 RESID 122 (C): 5.940 0.022 ----- -0.150 4.644 1.798 RESID 123 (R): -2.061 -0.175 ----- -4.756 -2.543 0.046 RESID 124 (V): 1.240 -0.051 ----- -0.568 0.916 0.012 RESID 125 (P): ----- -0.231 ----- 1.079 -0.394 ----- RESID 126 (R): 8.568 -0.124 ----- -0.249 0.030 0.811 RESID 127 (A): -3.190 0.060 ----- 0.115 0.329 0.899 RESID 128 (Q): -0.907 0.083 ----- -0.298 -0.030 -0.886 RESID 129 (L): -0.359 -0.233 ----- 0.173 -0.115 0.085 RESID 130 (E): 0.797 0.047 ----- -0.596 0.076 0.113 RESID 131 (E): 2.229 0.150 ----- -0.478 0.098 0.104 RESID 132 (E): -0.088 0.010 ----- 0.031 0.121 0.485 RESID 133 (A): -0.541 0.006 ----- -0.226 -0.049 0.114 RESID 134 (R): 1.235 0.035 ----- 1.096 0.425 0.081 RESID 135 (K): -0.830 -0.146 ----- 0.823 -0.130 0.288 RESID 136 (K): -1.622 -0.045 ----- 2.151 1.416 -0.026 RESID 137 (G): 0.066 ----- ----- 0.048 ----- 0.358 RESID 138 (T): -0.883 0.111 ----- -1.193 -0.145 -0.070 RESID 139 (Q): -2.343 0.012 ----- -0.614 -0.424 -0.068 RESID 140 (V): 2.787 -0.579 ----- 2.815 -1.846 0.664 RESID 141 (S): ----- 0.000 ----- -0.505 0.742 ----- RESID 142 (F): -0.160 -0.261 ----- 0.576 -0.938 -0.576 RESID 143 (H): 7.425 -0.003 ----- 0.474 -0.363 1.138 RESID 144 (Q): -2.789 -0.235 ----- 0.157 1.427 0.153 RESID 145 (C): 2.902 -0.118 ----- 1.226 3.523 0.224 RESID 146 (V): -7.844 -0.064 ----- -0.644 -0.019 -0.339 RESID 147 (H): 3.052 0.242 ----- 0.062 2.848 -1.265 RESID 148 (C): -0.674 0.740 ----- 2.447 2.938 0.298 RESID 149 (G): 4.967 ----- ----- 1.061 ----- -1.217 RESID 150 (C): 7.112 -0.611 ----- 4.019 0.795 1.115 RESID 151 (R): -1.541 0.462 ----- 1.315 0.877 -0.195 RESID 152 (G): 8.814 ----- ----- 0.021 ----- 2.147 RESID 153 (C): 7.402 0.028 ----- 1.365 3.160 0.801 RESID 154 (A): 0.726 -0.866 ----- 1.983 -2.297 0.132 RESID 155 (S): -2.128 -0.354 ----- 1.569 0.179 0.617 RESID 156 (T): 0.621 -0.055 ----- -1.277 0.146 -0.220 DATA CS_STAT_INFO N RMS: 3.317 ppm Count: 150 Average Difference: -0.165 +/- 3.324 ppm DATA CS_STAT_INFO HA RMS: 0.308 ppm Count: 163 Average Difference: 0.029 +/- 0.308 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.368 ppm Count: 156 Average Difference: -0.281 +/- 1.343 ppm DATA CS_STAT_INFO CB RMS: 1.273 ppm Count: 148 Average Difference: -0.169 +/- 1.266 ppm DATA CS_STAT_INFO HN RMS: 0.601 ppm Count: 150 Average Difference: -0.118 +/- 0.591 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 0 (G): CA 43.750 43.750 44.729 -0.979 RESID 1 (S): N 117.201 117.201 114.704 2.497 RESID 1 (S): HA 4.809 4.809 4.642 0.167 RESID 1 (S): CA 56.525 56.525 56.305 0.220 RESID 1 (S): CB 63.385 63.385 65.483 -2.098 RESID 1 (S): H 8.381 8.381 8.168 0.213 RESID 2 (P): HA 4.468 4.468 4.427 0.041 RESID 2 (P): CA 63.292 63.292 62.941 0.351 RESID 2 (P): CB 32.174 32.174 30.869 1.304 RESID 3 (R): N 121.649 121.649 124.015 -2.366 RESID 3 (R): HA 4.324 4.324 4.643 -0.319 RESID 3 (R): CA 56.226 56.226 56.095 0.131 RESID 3 (R): CB 30.732 30.732 31.503 -0.771 RESID 3 (R): H 8.428 8.428 8.274 0.154 RESID 4 (I): N 122.500 122.500 123.145 -0.645 RESID 4 (I): HA 4.181 4.181 4.303 -0.122 RESID 4 (I): CA 60.943 60.943 61.738 -0.795 RESID 4 (I): CB 38.751 38.751 38.214 0.537 RESID 4 (I): H 8.165 8.165 8.644 -0.479 RESID 5 (K): N 126.237 126.237 122.844 3.393 RESID 5 (K): HA 4.402 4.402 4.715 -0.313 RESID 5 (K): CA 56.422 56.422 55.761 0.660 RESID 5 (K): CB 33.130 33.130 34.536 -1.406 RESID 5 (K): H 8.500 8.500 7.801 0.699 RESID 6 (T): N 116.495 116.495 116.507 -0.012 RESID 6 (T): HA 4.323 4.323 4.537 -0.214 RESID 6 (T): CA 61.918 61.918 61.972 -0.054 RESID 6 (T): CB 69.963 69.963 69.424 0.539 RESID 6 (T): H 8.194 8.194 8.355 -0.161 RESID 7 (R): N 124.128 124.128 122.554 1.574 RESID 7 (R): HA 4.396 4.396 4.632 -0.236 RESID 7 (R): CA 56.128 56.128 55.557 0.571 RESID 7 (R): CB 30.953 30.953 31.857 -0.904 RESID 7 (R): H 8.458 8.458 7.950 0.508 RESID 8 (R): N 123.384 123.384 123.786 -0.402 RESID 8 (R): HA 4.424 4.424 4.580 -0.156 RESID 8 (R): CA 56.011 56.011 56.747 -0.736 RESID 8 (R): CB 31.058 31.058 31.818 -0.760 RESID 8 (R): H 8.526 8.526 8.732 -0.206 RESID 9 (S): N 118.446 118.446 115.149 3.297 RESID 9 (S): HA 4.473 4.473 4.664 -0.191 RESID 9 (S): CA 58.568 58.568 58.224 0.344 RESID 9 (S): CB 63.986 63.986 63.811 0.175 RESID 9 (S): H 8.450 8.450 7.984 0.466 RESID 10 (K): N 124.117 124.117 123.971 0.146 RESID 10 (K): HA 4.673 4.673 4.646 0.027 RESID 10 (K): CA 54.412 54.412 54.559 -0.147 RESID 10 (K): CB 32.693 32.693 33.598 -0.905 RESID 10 (K): H 8.426 8.426 8.345 0.081 RESID 11 (P): HA 4.360 4.360 4.411 -0.051 RESID 11 (P): CA 62.861 62.861 62.346 0.515 RESID 11 (P): CB 32.106 32.106 31.887 0.219 RESID 12 (A): N 124.420 124.420 120.319 4.101 RESID 12 (A): HA 2.889 2.889 2.718 0.171 RESID 12 (A): CA 49.735 49.735 50.838 -1.103 RESID 12 (A): CB 18.066 18.066 16.409 1.657 RESID 12 (A): H 7.890 7.890 7.724 0.166 RESID 13 (P): HA 4.207 4.207 4.474 -0.267 RESID 13 (P): CA 62.111 62.111 61.664 0.447 RESID 13 (P): CB 32.582 32.582 32.440 0.142 RESID 14 (D): N 119.535 119.535 120.104 -0.569 RESID 14 (D): HA 4.379 4.379 4.263 0.116 RESID 14 (D): CA 56.427 56.427 57.239 -0.812 RESID 14 (D): CB 41.177 41.177 40.487 0.690 RESID 14 (D): H 8.206 8.206 8.766 -0.560 RESID 15 (G): N 113.273 113.273 108.164 5.109 RESID 15 (G): CA 45.146 45.146 46.723 -1.577 RESID 15 (G): H 8.723 8.723 8.361 0.362 RESID 16 (F): N 123.113 123.113 122.611 0.502 RESID 16 (F): HA 4.125 4.125 4.238 -0.113 RESID 16 (F): CA 60.715 60.715 59.490 1.225 RESID 16 (F): CB 39.639 39.639 39.064 0.575 RESID 16 (F): H 8.127 8.127 8.262 -0.135 RESID 17 (E): N 115.695 115.695 119.413 -3.718 RESID 17 (E): HA 3.768 3.768 3.815 -0.047 RESID 17 (E): CA 59.234 59.234 59.426 -0.192 RESID 17 (E): CB 28.495 28.495 29.269 -0.774 RESID 17 (E): H 9.088 9.088 8.112 0.976 RESID 18 (K): N 115.887 115.887 117.261 -1.374 RESID 18 (K): HA 4.165 4.165 4.084 0.081 RESID 18 (K): CA 58.249 58.249 58.894 -0.645 RESID 18 (K): CB 32.725 32.725 32.921 -0.196 RESID 18 (K): H 7.285 7.285 7.794 -0.509 RESID 19 (I): N 110.277 110.277 110.427 -0.150 RESID 19 (I): HA 4.722 4.722 4.721 0.001 RESID 19 (I): CA 61.093 61.093 59.676 1.417 RESID 19 (I): CB 39.139 39.139 37.909 1.230 RESID 19 (I): H 7.031 7.031 7.474 -0.443 RESID 20 (K): N 124.540 124.540 122.347 2.193 RESID 20 (K): HA 3.603 3.603 3.676 -0.073 RESID 20 (K): CA 60.917 60.917 60.308 0.609 RESID 20 (K): CB 30.210 30.210 30.742 -0.532 RESID 20 (K): H 7.666 7.666 7.385 0.281 RESID 21 (P): HA 4.292 4.292 4.536 -0.244 RESID 21 (P): CA 66.990 66.990 65.335 1.655 RESID 21 (P): CB 30.779 30.779 31.498 -0.719 RESID 22 (T): N 114.917 114.917 115.365 -0.448 RESID 22 (T): HA 3.866 3.866 4.050 -0.184 RESID 22 (T): CA 66.575 66.575 66.521 0.054 RESID 22 (T): CB 68.731 68.731 68.515 0.216 RESID 22 (T): H 7.331 7.331 8.242 -0.911 RESID 23 (L): N 120.152 120.152 120.495 -0.343 RESID 23 (L): HA 4.397 4.397 4.060 0.337 RESID 23 (L): CA 58.740 58.740 57.769 0.971 RESID 23 (L): CB 40.489 40.489 41.797 -1.308 RESID 23 (L): H 7.991 7.991 7.634 0.357 RESID 24 (T): N 119.365 119.365 115.445 3.920 RESID 24 (T): HA 4.095 4.095 3.932 0.163 RESID 24 (T): CA 66.834 66.834 66.731 0.103 RESID 24 (T): CB 68.614 68.614 68.334 0.280 RESID 24 (T): H 9.175 9.175 7.689 1.486 RESID 25 (D): N 122.865 122.865 122.233 0.632 RESID 25 (D): HA 4.483 4.483 4.351 0.132 RESID 25 (D): CA 58.158 58.158 57.236 0.922 RESID 25 (D): CB 40.329 40.329 40.591 -0.262 RESID 25 (D): H 7.714 7.714 7.802 -0.088 RESID 26 (F): N 116.182 116.182 118.898 -2.716 RESID 26 (F): HA 4.457 4.457 4.166 0.291 RESID 26 (F): CA 62.531 62.531 61.869 0.662 RESID 26 (F): CB 39.468 39.468 38.927 0.541 RESID 26 (F): H 7.816 7.816 7.870 -0.054 RESID 27 (E): N 120.107 120.107 119.335 0.772 RESID 27 (E): HA 4.113 4.113 4.015 0.098 RESID 27 (E): CA 59.852 59.852 59.411 0.441 RESID 27 (E): CB 29.692 29.692 29.254 0.438 RESID 27 (E): H 8.068 8.068 7.931 0.137 RESID 28 (I): N 121.494 121.494 119.069 2.425 RESID 28 (I): HA 3.718 3.718 3.853 -0.135 RESID 28 (I): CA 65.002 65.002 64.644 0.358 RESID 28 (I): CB 38.023 38.023 38.060 -0.037 RESID 28 (I): H 8.531 8.531 7.805 0.726 RESID 29 (Q): N 118.941 118.941 120.016 -1.075 RESID 29 (Q): HA 4.180 4.180 4.135 0.045 RESID 29 (Q): CA 59.507 59.507 58.587 0.920 RESID 29 (Q): CB 29.783 29.783 28.485 1.298 RESID 29 (Q): H 8.117 8.117 7.451 0.666 RESID 30 (L): N 121.724 121.724 120.821 0.903 RESID 30 (L): HA 4.032 4.032 4.142 -0.110 RESID 30 (L): CA 58.333 58.333 57.977 0.356 RESID 30 (L): CB 42.339 42.339 42.019 0.320 RESID 30 (L): H 8.677 8.677 8.897 -0.220 RESID 31 (R): N 120.629 120.629 118.948 1.681 RESID 31 (R): HA 4.105 4.105 4.047 0.058 RESID 31 (R): CA 59.340 59.340 59.388 -0.048 RESID 31 (R): CB 30.044 30.044 29.381 0.663 RESID 31 (R): H 8.227 8.227 8.133 0.094 RESID 32 (D): N 120.233 120.233 121.069 -0.836 RESID 32 (D): HA 4.484 4.484 4.420 0.064 RESID 32 (D): CA 57.199 57.199 57.339 -0.140 RESID 32 (D): CB 40.202 40.202 40.474 -0.272 RESID 32 (D): H 8.407 8.407 7.788 0.619 RESID 33 (A): N 121.939 121.939 122.298 -0.359 RESID 33 (A): HA 4.321 4.321 4.105 0.216 RESID 33 (A): CA 54.207 54.207 55.026 -0.819 RESID 33 (A): CB 18.738 18.738 18.381 0.357 RESID 33 (A): H 8.057 8.057 7.647 0.410 RESID 34 (Q): N 114.736 114.736 117.513 -2.777 RESID 34 (Q): HA 4.248 4.248 4.034 0.214 RESID 34 (Q): CA 56.567 56.567 58.888 -2.321 RESID 34 (Q): CB 29.743 29.743 28.760 0.983 RESID 34 (Q): H 7.746 7.746 8.048 -0.302 RESID 35 (K): N 120.534 120.534 117.872 2.662 RESID 35 (K): HA 4.232 4.232 4.241 -0.009 RESID 35 (K): CA 57.427 57.427 57.969 -0.542 RESID 35 (K): CB 32.887 32.887 32.344 0.543 RESID 35 (K): H 7.570 7.570 8.010 -0.440 RESID 36 (D): N 120.943 120.943 120.833 0.110 RESID 36 (D): HA 4.595 4.595 4.370 0.225 RESID 36 (D): CA 54.983 54.983 56.858 -1.875 RESID 36 (D): CB 41.129 41.129 40.544 0.586 RESID 36 (D): H 8.375 8.375 8.171 0.204 RESID 37 (K): N 122.598 122.598 118.185 4.413 RESID 37 (K): HA 4.365 4.365 3.957 0.408 RESID 37 (K): CA 56.725 56.725 57.888 -1.163 RESID 37 (K): CB 32.823 32.823 32.904 -0.081 RESID 37 (K): H 8.446 8.446 7.623 0.823 RESID 38 (S): N 115.849 115.849 113.165 2.684 RESID 38 (S): HA 4.423 4.423 4.241 0.182 RESID 38 (S): CA 59.193 59.193 59.820 -0.627 RESID 38 (S): CB 63.744 63.744 62.559 1.185 RESID 38 (S): H 8.392 8.392 7.761 0.631 RESID 39 (S): N 117.258 117.258 115.746 1.512 RESID 39 (S): HA 4.445 4.445 4.471 -0.026 RESID 39 (S): CA 58.933 58.933 59.440 -0.507 RESID 39 (S): CB 63.711 63.711 63.548 0.163 RESID 39 (S): H 8.283 8.283 8.458 -0.175 RESID 40 (K): N 122.427 122.427 122.981 -0.554 RESID 40 (K): HA 4.321 4.321 4.571 -0.250 RESID 40 (K): CA 56.847 56.847 55.811 1.036 RESID 40 (K): CB 32.764 32.764 31.419 1.345 RESID 40 (K): H 8.263 8.263 8.343 -0.080 RESID 41 (L): N 121.281 121.281 122.163 -0.882 RESID 41 (L): HA 4.308 4.308 4.403 -0.095 RESID 41 (L): CA 55.335 55.335 55.819 -0.484 RESID 41 (L): CB 42.212 42.212 43.742 -1.530 RESID 41 (L): H 8.068 8.068 7.966 0.102 RESID 42 (A): N 123.964 123.964 128.591 -4.627 RESID 42 (A): HA 4.274 4.274 4.694 -0.420 RESID 42 (A): CA 52.851 52.851 51.725 1.125 RESID 42 (A): CB 19.135 19.135 19.044 0.091 RESID 42 (A): H 8.111 8.111 8.512 -0.401 RESID 43 (A): N 122.146 122.146 126.748 -4.602 RESID 43 (A): HA 4.297 4.297 4.322 -0.025 RESID 43 (A): CA 52.727 52.727 52.486 0.241 RESID 43 (A): CB 19.318 19.318 20.070 -0.752 RESID 43 (A): H 8.101 8.101 8.099 0.002 RESID 44 (K): N 119.454 119.454 120.110 -0.656 RESID 44 (K): HA 4.349 4.349 3.864 0.485 RESID 44 (K): CA 56.267 56.267 56.636 -0.369 RESID 44 (K): CB 32.825 32.825 31.849 0.977 RESID 44 (K): H 8.198 8.198 8.579 -0.381 RESID 45 (S): N 116.660 116.660 114.227 2.433 RESID 45 (S): HA 4.368 4.368 4.358 0.010 RESID 45 (S): CA 58.477 58.477 58.859 -0.382 RESID 45 (S): CB 64.063 64.063 63.708 0.355 RESID 45 (S): H 8.251 8.251 8.307 -0.056 RESID 46 (N): N 120.516 120.516 119.929 0.587 RESID 46 (N): HA 4.361 4.361 4.179 0.182 RESID 46 (N): CA 54.657 54.657 55.819 -1.162 RESID 46 (N): CB 37.649 37.649 37.655 -0.006 RESID 46 (N): H 8.498 8.498 8.565 -0.067 RESID 47 (E): N 117.964 117.964 117.336 0.628 RESID 47 (E): HA 3.350 3.350 2.999 0.351 RESID 47 (E): CA 59.213 59.213 59.252 -0.039 RESID 47 (E): CB 28.998 28.998 28.976 0.022 RESID 47 (E): H 8.016 8.016 8.279 -0.263 RESID 48 (Q): N 119.468 119.468 119.211 0.257 RESID 48 (Q): HA 4.250 4.250 4.055 0.195 RESID 48 (Q): CA 58.529 58.529 58.337 0.192 RESID 48 (Q): CB 28.902 28.902 27.987 0.915 RESID 48 (Q): H 7.892 7.892 7.368 0.524 RESID 49 (L): N 120.145 120.145 120.196 -0.051 RESID 49 (L): HA 4.232 4.232 3.924 0.308 RESID 49 (L): CA 57.479 57.479 57.977 -0.499 RESID 49 (L): CB 41.391 41.391 41.860 -0.469 RESID 49 (L): H 7.699 7.699 7.666 0.033 RESID 50 (W): N 119.596 119.596 117.563 2.033 RESID 50 (W): HA 4.520 4.520 4.467 0.053 RESID 50 (W): CA 58.353 58.353 57.517 0.837 RESID 50 (W): CB 28.880 28.880 27.941 0.939 RESID 50 (W): H 8.385 8.385 7.554 0.831 RESID 51 (E): N 119.362 119.362 119.088 0.274 RESID 51 (E): HA 4.145 4.145 4.221 -0.076 RESID 51 (E): CA 60.035 60.035 59.110 0.925 RESID 51 (E): CB 29.675 29.675 29.435 0.240 RESID 51 (E): H 8.223 8.223 7.766 0.457 RESID 52 (I): N 119.018 119.018 120.295 -1.277 RESID 52 (I): HA 3.673 3.673 3.719 -0.046 RESID 52 (I): CA 65.511 65.511 65.421 0.090 RESID 52 (I): CB 38.532 38.532 38.094 0.438 RESID 52 (I): H 7.801 7.801 7.749 0.052 RESID 53 (M): N 118.133 118.133 117.018 1.115 RESID 53 (M): HA 4.452 4.452 4.066 0.386 RESID 53 (M): CA 58.216 58.216 58.615 -0.399 RESID 53 (M): CB 31.838 31.838 31.739 0.099 RESID 53 (M): H 8.411 8.411 7.582 0.829 RESID 54 (Q): N 120.855 120.855 119.280 1.575 RESID 54 (Q): HA 4.333 4.333 4.013 0.320 RESID 54 (Q): CA 59.004 59.004 58.244 0.760 RESID 54 (Q): CB 27.824 27.824 28.974 -1.150 RESID 54 (Q): H 8.860 8.860 8.502 0.358 RESID 55 (L): N 122.788 122.788 121.168 1.620 RESID 55 (L): HA 4.302 4.302 4.132 0.170 RESID 55 (L): CA 58.685 58.685 58.063 0.622 RESID 55 (L): CB 42.695 42.695 41.911 0.784 RESID 55 (L): H 8.298 8.298 8.296 0.002 RESID 56 (H): N 118.426 118.426 118.068 0.358 RESID 56 (H): HA 4.317 4.317 4.166 0.151 RESID 56 (H): CA 60.732 60.732 60.127 0.605 RESID 56 (H): CB 30.530 30.530 29.654 0.876 RESID 56 (H): H 8.416 8.416 7.925 0.491 RESID 57 (H): N 121.197 121.197 119.596 1.601 RESID 57 (H): HA 4.318 4.318 4.507 -0.189 RESID 57 (H): CA 60.739 60.739 58.758 1.980 RESID 57 (H): CB 28.726 28.726 30.108 -1.382 RESID 57 (H): H 8.608 8.608 8.215 0.393 RESID 58 (Q): N 118.739 118.739 118.536 0.203 RESID 58 (Q): HA 4.202 4.202 4.158 0.044 RESID 58 (Q): CA 59.507 59.507 59.362 0.145 RESID 58 (Q): CB 29.111 29.111 28.590 0.521 RESID 58 (Q): H 9.206 9.206 8.336 0.870 RESID 59 (R): N 122.498 122.498 120.202 2.296 RESID 59 (R): HA 3.437 3.437 3.801 -0.364 RESID 59 (R): CA 60.361 60.361 58.821 1.540 RESID 59 (R): H 8.623 8.623 7.906 0.717 RESID 60 (S): N 114.930 114.930 115.400 -0.470 RESID 60 (S): HA 4.515 4.515 4.189 0.326 RESID 60 (S): CA 64.832 64.832 61.689 3.143 RESID 60 (S): CB 63.583 63.583 63.148 0.435 RESID 60 (S): H 7.993 7.993 8.555 -0.562 RESID 61 (R): N 124.417 124.417 122.471 1.946 RESID 61 (R): HA 4.204 4.204 4.161 0.043 RESID 61 (R): CA 58.852 58.852 59.594 -0.742 RESID 61 (R): CB 29.077 29.077 30.155 -1.078 RESID 61 (R): H 9.569 9.569 8.626 0.943 RESID 62 (Y): N 124.484 124.484 120.718 3.766 RESID 62 (Y): HA 4.676 4.676 4.257 0.419 RESID 62 (Y): CA 61.006 61.006 61.945 -0.939 RESID 62 (Y): CB 38.392 38.392 38.646 -0.254 RESID 62 (Y): H 8.622 8.622 8.130 0.492 RESID 63 (I): N 119.789 119.789 119.101 0.688 RESID 63 (I): HA 3.492 3.492 3.810 -0.318 RESID 63 (I): CA 65.693 65.693 65.571 0.122 RESID 63 (I): CB 38.023 38.023 38.355 -0.332 RESID 63 (I): H 7.588 7.588 8.102 -0.514 RESID 64 (Y): N 120.485 120.485 120.698 -0.213 RESID 64 (Y): HA 4.577 4.577 4.374 0.203 RESID 64 (Y): CA 61.759 61.759 61.680 0.079 RESID 64 (Y): CB 39.772 39.772 38.400 1.372 RESID 64 (Y): H 9.166 9.166 9.254 -0.088 RESID 65 (T): N 117.072 117.072 116.296 0.776 RESID 65 (T): HA 3.562 3.562 4.079 -0.517 RESID 65 (T): CA 67.016 67.016 65.688 1.328 RESID 65 (T): CB 68.711 68.711 68.821 -0.110 RESID 65 (T): H 8.987 8.987 8.349 0.638 RESID 66 (L): N 122.107 122.107 121.623 0.484 RESID 66 (L): HA 3.782 3.782 4.291 -0.509 RESID 66 (L): CA 58.476 58.476 58.113 0.363 RESID 66 (L): CB 43.183 43.183 40.964 2.220 RESID 66 (L): H 8.286 8.286 7.642 0.644 RESID 67 (Y): N 115.264 115.264 118.945 -3.681 RESID 67 (Y): HA 4.344 4.344 4.118 0.226 RESID 67 (Y): CA 60.830 60.830 61.595 -0.765 RESID 67 (Y): CB 40.376 40.376 39.431 0.945 RESID 67 (Y): H 7.983 7.983 8.471 -0.488 RESID 68 (Y): N 113.945 113.945 116.646 -2.701 RESID 68 (Y): HA 3.699 3.699 4.315 -0.616 RESID 68 (Y): CA 62.030 62.030 60.410 1.619 RESID 68 (Y): CB 38.046 38.046 38.871 -0.825 RESID 68 (Y): H 8.297 8.297 7.613 0.684 RESID 69 (K): N 114.346 114.346 118.702 -4.356 RESID 69 (K): HA 4.564 4.564 4.515 0.049 RESID 69 (K): CA 56.821 56.821 57.036 -0.215 RESID 69 (K): CB 31.980 31.980 33.733 -1.753 RESID 69 (K): H 7.084 7.084 7.464 -0.380 RESID 70 (R): N 114.676 114.676 118.265 -3.589 RESID 70 (R): HA 4.251 4.251 4.175 0.076 RESID 70 (R): CA 56.314 56.314 56.290 0.024 RESID 70 (R): CB 31.128 31.128 30.793 0.335 RESID 70 (R): H 8.178 8.178 7.840 0.338 RESID 71 (K): N 115.371 115.371 116.049 -0.678 RESID 71 (K): HA 4.036 4.036 3.734 0.302 RESID 71 (K): CA 57.121 57.121 56.998 0.123 RESID 71 (K): CB 28.897 28.897 30.268 -1.371 RESID 71 (K): H 6.843 6.843 7.863 -1.020 RESID 72 (A): N 117.701 117.701 120.858 -3.157 RESID 72 (A): HA 4.395 4.395 4.426 -0.031 RESID 72 (A): CA 52.597 52.597 52.063 0.534 RESID 72 (A): CB 21.560 21.560 19.871 1.689 RESID 72 (A): H 8.560 8.560 7.683 0.877 RESID 73 (I): N 107.605 107.605 117.344 -9.739 RESID 73 (I): CB 42.724 42.724 41.598 1.126 RESID 73 (I): H 7.074 7.074 7.305 -0.231 RESID 74 (S): N 118.425 118.425 119.166 -0.741 RESID 74 (S): HA 4.484 4.484 4.875 -0.391 RESID 74 (S): CA 57.082 57.082 56.972 0.110 RESID 74 (S): CB 65.396 65.396 65.606 -0.210 RESID 74 (S): H 8.797 8.797 8.370 0.427 RESID 75 (K): N 121.891 121.891 124.266 -2.375 RESID 75 (K): HA 3.851 3.851 4.279 -0.428 RESID 75 (K): CA 59.624 59.624 59.702 -0.078 RESID 75 (K): CB 32.368 32.368 32.249 0.119 RESID 75 (K): H 9.024 9.024 9.227 -0.203 RESID 76 (D): N 115.908 115.908 118.039 -2.131 RESID 76 (D): HA 4.423 4.423 4.432 -0.009 RESID 76 (D): CA 57.362 57.362 57.369 -0.007 RESID 76 (D): CB 40.391 40.391 40.226 0.165 RESID 76 (D): H 8.161 8.161 8.620 -0.459 RESID 77 (L): N 121.705 121.705 121.058 0.647 RESID 77 (L): HA 4.180 4.180 4.130 0.050 RESID 77 (L): CA 57.818 57.818 57.694 0.124 RESID 77 (L): H 8.345 8.345 7.497 0.848 RESID 78 (Y): N 121.511 121.511 119.919 1.592 RESID 78 (Y): HA 3.789 3.789 4.015 -0.226 RESID 78 (Y): CA 62.857 62.857 60.645 2.212 RESID 78 (Y): CB 38.369 38.369 37.810 0.559 RESID 78 (Y): H 8.598 8.598 8.646 -0.048 RESID 79 (D): N 117.189 117.189 119.882 -2.693 RESID 79 (D): HA 4.066 4.066 4.052 0.014 RESID 79 (D): CA 57.219 57.219 57.312 -0.093 RESID 79 (D): CB 40.003 40.003 40.633 -0.630 RESID 79 (D): H 9.106 9.106 8.615 0.491 RESID 80 (W): N 123.400 123.400 121.786 1.614 RESID 80 (W): HA 4.160 4.160 4.128 0.032 RESID 80 (W): CA 62.368 62.368 61.881 0.487 RESID 80 (W): CB 29.969 29.969 29.401 0.568 RESID 80 (W): H 7.931 7.931 8.320 -0.389 RESID 81 (L): N 119.674 119.674 118.494 1.180 RESID 81 (L): HA 3.971 3.971 2.813 1.158 RESID 81 (L): CA 58.294 58.294 57.581 0.713 RESID 81 (L): CB 41.818 41.818 41.557 0.261 RESID 81 (L): H 8.814 8.814 7.946 0.868 RESID 82 (I): N 118.746 118.746 118.867 -0.121 RESID 82 (I): HA 3.861 3.861 3.757 0.104 RESID 82 (I): CA 62.734 62.734 63.089 -0.355 RESID 82 (I): CB 36.236 36.236 36.387 -0.151 RESID 82 (I): H 7.886 7.886 7.576 0.310 RESID 83 (K): N 124.819 124.819 118.218 6.601 RESID 83 (K): HA 3.911 3.911 4.145 -0.234 RESID 83 (K): CA 59.643 59.643 57.256 2.387 RESID 83 (K): CB 32.027 32.027 32.425 -0.398 RESID 83 (K): H 8.224 8.224 7.546 0.678 RESID 84 (E): N 115.404 115.404 118.136 -2.732 RESID 84 (E): HA 3.841 3.841 4.360 -0.519 RESID 84 (E): CA 55.582 55.582 54.549 1.033 RESID 84 (E): CB 29.459 29.459 28.821 0.638 RESID 84 (E): H 8.138 8.138 7.204 0.934 RESID 85 (K): N 111.563 111.563 119.137 -7.574 RESID 85 (K): HA 3.820 3.820 4.003 -0.183 RESID 85 (K): CA 57.890 57.890 57.165 0.725 RESID 85 (K): CB 28.005 28.005 30.559 -2.554 RESID 85 (K): H 7.719 7.719 7.791 -0.072 RESID 86 (Y): N 116.916 116.916 117.987 -1.071 RESID 86 (Y): HA 4.137 4.137 4.435 -0.298 RESID 86 (Y): CA 61.228 61.228 58.760 2.468 RESID 86 (Y): CB 39.535 39.535 40.922 -1.387 RESID 86 (Y): H 8.521 8.521 8.130 0.391 RESID 87 (A): N 113.715 113.715 118.630 -4.915 RESID 87 (A): HA 4.738 4.738 4.270 0.468 RESID 87 (A): CA 49.121 49.121 50.344 -1.223 RESID 87 (A): CB 23.295 23.295 21.477 1.818 RESID 87 (A): H 6.959 6.959 7.609 -0.650 RESID 88 (D): N 119.344 119.344 119.747 -0.403 RESID 88 (D): HA 4.544 4.544 4.903 -0.359 RESID 88 (D): CA 52.714 52.714 52.927 -0.213 RESID 88 (D): CB 41.845 41.845 41.759 0.086 RESID 88 (D): H 7.870 7.870 8.607 -0.737 RESID 89 (K): N 125.312 125.312 126.451 -1.139 RESID 89 (K): HA 3.834 3.834 4.072 -0.238 RESID 89 (K): CA 59.409 59.409 59.315 0.094 RESID 89 (K): CB 32.848 32.848 32.419 0.429 RESID 89 (K): H 8.467 8.467 8.755 -0.288 RESID 90 (L): N 119.899 119.899 120.238 -0.339 RESID 90 (L): HA 4.023 4.023 4.001 0.022 RESID 90 (L): CA 57.049 57.049 57.892 -0.843 RESID 90 (L): CB 41.099 41.099 41.673 -0.574 RESID 90 (L): H 8.076 8.076 7.840 0.236 RESID 91 (L): N 123.148 123.148 120.164 2.984 RESID 91 (L): HA 3.498 3.498 3.669 -0.171 RESID 91 (L): CA 56.971 56.971 57.662 -0.691 RESID 91 (L): CB 41.823 41.823 41.641 0.183 RESID 91 (L): H 7.120 7.120 7.715 -0.595 RESID 92 (I): N 116.780 116.780 118.213 -1.433 RESID 92 (I): HA 3.265 3.265 3.597 -0.332 RESID 92 (I): CA 65.178 65.178 65.052 0.126 RESID 92 (I): CB 38.209 38.209 37.399 0.810 RESID 92 (I): H 7.384 7.384 8.173 -0.789 RESID 93 (A): N 117.061 117.061 122.692 -5.631 RESID 93 (A): HA 3.930 3.930 3.987 -0.057 RESID 93 (A): CA 54.839 54.839 55.394 -0.555 RESID 93 (A): CB 18.125 18.125 18.049 0.076 RESID 93 (A): H 7.437 7.437 8.261 -0.824 RESID 94 (K): N 116.036 116.036 118.548 -2.512 RESID 94 (K): HA 3.803 3.803 3.477 0.326 RESID 94 (K): CA 56.945 56.945 59.050 -2.105 RESID 94 (K): CB 31.047 31.047 31.665 -0.618 RESID 94 (K): H 7.012 7.012 7.498 -0.486 RESID 95 (W): N 118.700 118.700 116.718 1.982 RESID 95 (W): HA 4.814 4.814 4.501 0.313 RESID 95 (W): CA 57.136 57.136 58.907 -1.771 RESID 95 (W): CB 28.171 28.171 29.145 -0.974 RESID 95 (W): H 7.611 7.611 7.453 0.158 RESID 96 (R): N 113.031 113.031 116.504 -3.473 RESID 96 (R): HA 4.233 4.233 4.220 0.013 RESID 96 (R): CA 56.234 56.234 58.218 -1.984 RESID 96 (R): CB 30.245 30.245 30.584 -0.339 RESID 96 (R): H 7.066 7.066 7.532 -0.466 RESID 97 (K): N 123.252 123.252 118.697 4.555 RESID 97 (K): HA 4.634 4.634 4.282 0.352 RESID 97 (K): CA 54.937 54.937 57.146 -2.209 RESID 97 (K): CB 34.166 34.166 32.756 1.410 RESID 97 (K): H 8.467 8.467 8.094 0.373 RESID 98 (T): N 119.993 119.993 112.940 7.053 RESID 98 (T): HA 4.224 4.224 4.478 -0.254 RESID 98 (T): CA 64.670 64.670 61.833 2.837 RESID 98 (T): CB 69.200 69.200 68.962 0.238 RESID 98 (T): H 8.329 8.329 8.262 0.067 RESID 99 (G): N 116.645 116.645 113.697 2.948 RESID 99 (G): CA 45.047 45.047 45.048 -0.001 RESID 99 (G): H 9.273 9.273 8.858 0.415 RESID 100 (Y): N 120.784 120.784 119.874 0.910 RESID 100 (Y): HA 4.704 4.704 4.754 -0.050 RESID 100 (Y): CA 57.697 57.697 56.067 1.630 RESID 100 (Y): CB 39.413 39.413 37.543 1.870 RESID 100 (Y): H 8.457 8.457 8.207 0.250 RESID 101 (E): N 119.482 119.482 120.748 -1.266 RESID 101 (E): HA 4.601 4.601 4.199 0.402 RESID 101 (E): CA 61.207 61.207 58.701 2.506 RESID 101 (E): CB 29.648 29.648 29.864 -0.216 RESID 101 (E): H 9.836 9.836 8.521 1.315 RESID 102 (K): N 115.179 115.179 119.777 -4.598 RESID 102 (K): HA 4.295 4.295 4.587 -0.292 RESID 102 (K): CA 54.207 54.207 55.347 -1.140 RESID 102 (K): CB 32.489 32.489 32.964 -0.475 RESID 102 (K): H 8.291 8.291 7.920 0.371 RESID 103 (L): N 119.637 119.637 125.273 -5.636 RESID 103 (L): HA 4.385 4.385 4.825 -0.440 RESID 103 (L): CA 56.549 56.549 54.788 1.761 RESID 103 (L): CB 43.864 43.864 44.497 -0.633 RESID 103 (L): H 7.642 7.642 8.563 -0.921 RESID 104 (C): N 129.651 129.651 121.578 8.073 RESID 104 (C): HA 4.498 4.498 5.175 -0.677 RESID 104 (C): CA 58.076 58.076 58.449 -0.373 RESID 104 (C): CB 32.301 32.301 28.262 4.039 RESID 104 (C): H 8.638 8.638 8.994 -0.356 RESID 105 (C): N 120.206 120.206 117.918 2.288 RESID 105 (C): HA 4.806 4.806 4.782 0.024 RESID 105 (C): CA 58.271 58.271 57.150 1.121 RESID 105 (C): CB 32.062 32.062 30.214 1.848 RESID 105 (C): H 8.158 8.158 8.027 0.131 RESID 106 (L): N 115.513 115.513 121.016 -5.503 RESID 106 (L): HA 4.054 4.054 4.271 -0.217 RESID 106 (L): CA 56.110 56.110 56.953 -0.843 RESID 106 (L): CB 41.227 41.227 42.326 -1.099 RESID 106 (L): H 8.466 8.466 8.368 0.098 RESID 107 (R): N 122.711 122.711 119.343 3.368 RESID 107 (R): HA 3.993 3.993 4.301 -0.308 RESID 107 (R): CA 58.311 58.311 56.206 2.106 RESID 107 (R): CB 28.965 28.965 29.331 -0.366 RESID 107 (R): H 8.131 8.131 8.075 0.056 RESID 108 (C): N 119.055 119.055 119.086 -0.031 RESID 108 (C): HA 4.101 4.101 4.722 -0.621 RESID 108 (C): CA 63.936 63.936 57.819 6.117 RESID 108 (C): CB 30.934 30.934 27.114 3.820 RESID 108 (C): H 8.010 8.010 8.126 -0.116 RESID 109 (I): N 107.315 107.315 113.871 -6.556 RESID 109 (I): HA 4.684 4.684 4.459 0.225 RESID 109 (I): CA 60.483 60.483 61.125 -0.642 RESID 109 (I): CB 38.320 38.320 38.923 -0.603 RESID 109 (I): H 7.105 7.105 7.519 -0.414 RESID 110 (Q): N 122.468 122.468 120.786 1.682 RESID 110 (Q): HA 4.268 4.268 4.711 -0.443 RESID 110 (Q): CA 55.981 55.981 55.022 0.959 RESID 110 (Q): CB 29.656 29.656 31.589 -1.933 RESID 110 (Q): H 7.156 7.156 8.119 -0.963 RESID 111 (K): N 124.650 124.650 120.968 3.682 RESID 111 (K): HA 4.246 4.246 5.038 -0.792 RESID 111 (K): CA 56.546 56.546 54.777 1.769 RESID 111 (K): CB 32.846 32.846 34.816 -1.970 RESID 111 (K): H 8.522 8.522 8.401 0.121 RESID 112 (N): N 120.972 120.972 117.094 3.878 RESID 112 (N): HA 4.778 4.778 4.911 -0.133 RESID 112 (N): CA 52.902 52.902 53.122 -0.220 RESID 112 (N): CB 39.328 39.328 41.701 -2.373 RESID 112 (N): H 8.360 8.360 8.433 -0.073 RESID 113 (E): N 121.710 121.710 120.920 0.790 RESID 113 (E): HA 4.248 4.248 4.564 -0.316 RESID 113 (E): CA 58.611 58.611 56.196 2.415 RESID 113 (E): CB 29.590 29.590 30.609 -1.019 RESID 113 (E): H 9.023 9.023 8.655 0.368 RESID 114 (T): N 112.186 112.186 117.238 -5.052 RESID 114 (T): HA 4.321 4.321 4.058 0.263 RESID 114 (T): CA 63.161 63.161 62.783 0.378 RESID 114 (T): CB 69.481 69.481 68.350 1.131 RESID 114 (T): H 8.112 8.112 8.582 -0.470 RESID 115 (N): N 119.112 119.112 118.193 0.919 RESID 115 (N): HA 4.829 4.829 4.875 -0.046 RESID 115 (N): CA 53.110 53.110 52.316 0.794 RESID 115 (N): CB 38.659 38.659 41.221 -2.562 RESID 115 (N): H 8.047 8.047 8.005 0.042 RESID 116 (N): N 117.175 117.175 119.462 -2.287 RESID 116 (N): HA 4.615 4.615 4.933 -0.318 RESID 116 (N): CA 53.965 53.965 52.872 1.093 RESID 116 (N): CB 38.173 38.173 38.559 -0.386 RESID 116 (N): H 8.364 8.364 8.517 -0.153 RESID 117 (G): N 107.294 107.294 108.685 -1.391 RESID 117 (G): CA 45.882 45.882 44.717 1.165 RESID 117 (G): H 8.264 8.264 8.177 0.087 RESID 118 (S): N 115.475 115.475 115.862 -0.387 RESID 118 (S): HA 4.586 4.586 4.734 -0.148 RESID 118 (S): CA 57.974 57.974 58.091 -0.117 RESID 118 (S): CB 64.479 64.479 65.041 -0.562 RESID 118 (S): H 7.905 7.905 8.558 -0.653 RESID 119 (T): N 111.360 111.360 116.313 -4.953 RESID 119 (T): HA 4.450 4.450 4.732 -0.282 RESID 119 (T): CA 61.215 61.215 60.744 0.471 RESID 119 (T): CB 70.569 70.569 71.309 -0.740 RESID 119 (T): H 8.044 8.044 8.034 0.010 RESID 120 (C): N 122.708 122.708 121.420 1.288 RESID 120 (C): HA 4.255 4.255 4.694 -0.439 RESID 120 (C): CA 61.469 61.469 57.974 3.495 RESID 120 (C): CB 30.892 30.892 28.947 1.945 RESID 120 (C): H 8.045 8.045 8.562 -0.517 RESID 121 (I): N 132.463 132.463 123.886 8.577 RESID 121 (I): HA 4.025 4.025 3.806 0.219 RESID 121 (I): CA 63.353 63.353 63.197 0.156 RESID 121 (I): CB 38.222 38.222 37.559 0.663 RESID 121 (I): H 8.237 8.237 8.392 -0.155 RESID 122 (C): N 123.931 123.931 117.778 6.153 RESID 122 (C): HA 4.233 4.233 4.200 0.033 RESID 122 (C): CA 60.230 60.230 60.502 -0.272 RESID 122 (C): CB 30.602 30.602 26.006 4.596 RESID 122 (C): H 9.355 9.355 7.494 1.861 RESID 123 (R): N 119.561 119.561 121.486 -1.925 RESID 123 (R): HA 4.150 4.150 4.286 -0.136 RESID 123 (R): CA 53.177 53.177 58.283 -5.106 RESID 123 (R): CB 27.961 27.961 30.608 -2.647 RESID 123 (R): H 7.677 7.677 7.614 0.063 RESID 124 (V): N 122.794 122.794 120.524 2.270 RESID 124 (V): HA 4.081 4.081 4.073 0.008 RESID 124 (V): CA 60.647 60.647 60.894 -0.247 RESID 124 (V): CB 32.857 32.857 31.930 0.927 RESID 124 (V): H 7.578 7.578 7.388 0.190 RESID 125 (P): HA 4.263 4.263 4.553 -0.290 RESID 125 (P): CA 63.268 63.268 62.355 0.913 RESID 125 (P): CB 32.379 32.379 32.773 -0.394 RESID 126 (R): N 128.350 128.350 120.545 7.805 RESID 126 (R): HA 3.912 3.912 4.037 -0.125 RESID 126 (R): CA 59.653 59.653 59.201 0.452 RESID 126 (R): CB 29.339 29.339 29.531 -0.192 RESID 126 (R): H 9.534 9.534 8.714 0.820 RESID 127 (A): N 119.169 119.169 122.009 -2.840 RESID 127 (A): HA 4.192 4.192 4.138 0.054 RESID 127 (A): CA 55.227 55.227 55.014 0.213 RESID 127 (A): CB 18.363 18.363 18.062 0.301 RESID 127 (A): H 9.263 9.263 8.446 0.817 RESID 128 (Q): N 117.345 117.345 118.287 -0.942 RESID 128 (Q): HA 4.209 4.209 4.161 0.048 RESID 128 (Q): CA 58.506 58.506 58.568 -0.062 RESID 128 (Q): CB 28.220 28.220 28.167 0.053 RESID 128 (Q): H 7.448 7.448 8.385 -0.937 RESID 129 (L): N 120.561 120.561 120.396 0.165 RESID 129 (L): HA 4.088 4.088 4.076 0.012 RESID 129 (L): CA 57.952 57.952 58.052 -0.100 RESID 129 (L): CB 41.817 41.817 41.811 0.006 RESID 129 (L): H 7.622 7.622 7.508 0.114 RESID 130 (E): N 119.122 119.122 118.435 0.687 RESID 130 (E): HA 3.956 3.956 3.946 0.010 RESID 130 (E): CA 59.353 59.353 59.907 -0.554 RESID 130 (E): CB 29.337 29.337 29.328 0.009 RESID 130 (E): H 8.656 8.656 8.619 0.037 RESID 131 (E): N 121.469 121.469 119.084 2.385 RESID 131 (E): HA 4.163 4.163 4.029 0.134 RESID 131 (E): CA 59.288 59.288 59.519 -0.231 RESID 131 (E): CB 29.422 29.422 29.345 0.077 RESID 131 (E): H 7.922 7.922 7.877 0.045 RESID 132 (E): N 119.241 119.241 119.252 -0.011 RESID 132 (E): HA 3.998 3.998 3.993 0.005 RESID 132 (E): CA 59.327 59.327 59.348 -0.021 RESID 132 (E): CB 29.421 29.421 29.265 0.156 RESID 132 (E): H 8.099 8.099 7.581 0.518 RESID 133 (A): N 121.302 121.302 121.497 -0.195 RESID 133 (A): HA 4.053 4.053 4.053 0.000 RESID 133 (A): CA 54.973 54.973 54.985 -0.012 RESID 133 (A): CB 18.154 18.154 18.271 -0.117 RESID 133 (A): H 7.795 7.795 7.542 0.253 RESID 134 (R): N 118.757 118.757 118.285 0.472 RESID 134 (R): HA 4.143 4.143 4.011 0.132 RESID 134 (R): CA 59.438 59.438 59.422 0.016 RESID 134 (R): CB 30.148 30.148 30.101 0.047 RESID 134 (R): H 8.145 8.145 7.830 0.315 RESID 135 (K): N 119.496 119.496 119.577 -0.081 RESID 135 (K): HA 4.073 4.073 4.136 -0.063 RESID 135 (K): CA 59.327 59.327 58.769 0.558 RESID 135 (K): CB 32.539 32.539 32.439 0.100 RESID 135 (K): H 8.036 8.036 7.632 0.404 RESID 136 (K): N 116.645 116.645 117.437 -0.792 RESID 136 (K): HA 4.362 4.362 4.459 -0.097 RESID 136 (K): CA 56.575 56.575 55.240 1.335 RESID 136 (K): CB 33.629 33.629 32.484 1.145 RESID 136 (K): H 7.682 7.682 7.429 0.253 RESID 137 (G): N 109.349 109.349 109.176 0.173 RESID 137 (G): CA 46.358 46.358 46.291 0.067 RESID 137 (G): H 8.064 8.064 7.601 0.463 RESID 138 (T): N 112.870 112.870 113.697 -0.827 RESID 138 (T): HA 4.735 4.735 4.620 0.115 RESID 138 (T): CA 59.308 59.308 60.483 -1.175 RESID 138 (T): CB 70.755 70.755 70.927 -0.172 RESID 138 (T): H 8.111 8.111 8.062 0.049 RESID 139 (Q): N 118.177 118.177 120.797 -2.620 RESID 139 (Q): HA 4.609 4.609 4.559 0.050 RESID 139 (Q): CA 54.435 54.435 55.141 -0.706 RESID 139 (Q): CB 30.777 30.777 31.482 -0.705 RESID 139 (Q): H 8.227 8.227 8.259 -0.032 RESID 140 (V): N 123.601 123.601 120.867 2.734 RESID 140 (V): HA 3.790 3.790 4.557 -0.767 RESID 140 (V): CA 63.934 63.934 60.697 3.237 RESID 140 (V): CB 32.154 32.154 35.041 -2.887 RESID 140 (V): H 8.839 8.839 8.702 0.137 RESID 141 (S): HA 4.524 4.524 4.655 -0.131 RESID 141 (S): CA 57.841 57.841 58.523 -0.682 RESID 141 (S): CB 64.174 64.174 63.666 0.508 RESID 142 (F): N 123.726 123.726 125.830 -2.104 RESID 142 (F): HA 4.458 4.458 4.808 -0.350 RESID 142 (F): CA 58.673 58.673 57.968 0.705 RESID 142 (F): CB 40.055 40.055 40.846 -0.791 RESID 142 (F): H 7.534 7.534 8.241 -0.707 RESID 143 (H): N 126.548 126.548 118.000 8.548 RESID 143 (H): HA 4.336 4.336 4.310 0.026 RESID 143 (H): CA 56.837 56.837 55.546 1.291 RESID 143 (H): CB 31.949 31.949 31.823 0.126 RESID 143 (H): H 8.308 8.308 7.181 1.127 RESID 144 (Q): N 115.094 115.094 115.746 -0.652 RESID 144 (Q): HA 4.433 4.433 4.609 -0.176 RESID 144 (Q): CA 54.210 54.210 53.296 0.914 RESID 144 (Q): CB 32.925 32.925 31.859 1.066 RESID 144 (Q): H 7.203 7.203 7.023 0.180 RESID 145 (C): N 123.088 123.088 118.004 5.084 RESID 145 (C): HA 4.961 4.961 5.128 -0.167 RESID 145 (C): CA 57.978 57.978 57.002 0.977 RESID 145 (C): CB 33.555 33.555 29.916 3.639 RESID 145 (C): H 8.668 8.668 8.245 0.423 RESID 146 (V): N 113.265 113.265 117.780 -4.515 RESID 146 (V): HA 4.238 4.238 4.189 0.049 RESID 146 (V): CA 64.001 64.001 65.198 -1.197 RESID 146 (V): CB 32.157 32.157 32.073 0.084 RESID 146 (V): H 8.198 8.198 8.317 -0.119 RESID 147 (H): N 120.556 120.556 118.786 1.770 RESID 147 (H): HA 4.604 4.604 4.341 0.263 RESID 147 (H): CA 58.708 58.708 58.007 0.701 RESID 147 (H): CB 32.204 32.204 29.270 2.934 RESID 147 (H): H 7.151 7.151 8.333 -1.182 RESID 148 (C): N 112.110 112.110 112.289 -0.179 RESID 148 (C): HA 4.889 4.889 4.759 0.130 RESID 148 (C): CA 57.952 57.952 55.805 2.147 RESID 148 (C): CB 32.956 32.956 30.191 2.765 RESID 148 (C): H 7.413 7.413 7.241 0.172 RESID 149 (G): N 112.797 112.797 108.226 4.571 RESID 149 (G): CA 45.327 45.327 44.368 0.959 RESID 149 (G): H 6.949 6.949 8.303 -1.354 RESID 150 (C): N 127.277 127.277 119.818 7.459 RESID 150 (C): HA 3.932 3.932 4.501 -0.569 RESID 150 (C): CA 61.362 61.362 57.142 4.220 RESID 150 (C): CB 30.632 30.632 29.875 0.757 RESID 150 (C): H 8.240 8.240 7.063 1.177 RESID 151 (R): N 125.476 125.476 127.576 -2.100 RESID 151 (R): HA 4.775 4.775 4.137 0.638 RESID 151 (R): CA 56.164 56.164 55.363 0.801 RESID 151 (R): CB 30.354 30.354 29.289 1.065 RESID 151 (R): H 8.492 8.492 8.614 -0.122 RESID 152 (G): N 117.275 117.275 108.189 9.086 RESID 152 (G): CA 45.523 45.523 45.460 0.063 RESID 152 (G): H 9.812 9.812 7.546 2.266 RESID 153 (C): N 126.187 126.187 118.666 7.521 RESID 153 (C): HA 4.842 4.842 4.804 0.038 RESID 153 (C): CA 57.130 57.130 55.735 1.395 RESID 153 (C): CB 31.368 31.368 28.291 3.077 RESID 153 (C): H 8.930 8.930 8.088 0.842 RESID 154 (A): N 125.869 125.869 126.074 -0.205 RESID 154 (A): HA 4.159 4.159 5.010 -0.851 RESID 154 (A): CA 53.187 53.187 51.424 1.763 RESID 154 (A): CB 18.937 18.937 21.046 -2.109 RESID 154 (A): H 8.616 8.616 8.437 0.180 RESID 155 (S): N 116.724 116.724 119.405 -2.681 RESID 155 (S): HA 4.283 4.283 4.369 -0.086 RESID 155 (S): CA 60.136 60.136 60.299 -0.163 RESID 155 (S): CB 63.575 63.575 63.627 -0.052 RESID 155 (S): H 9.358 9.358 8.619 0.739 RESID 156 (T): N 111.893 111.893 116.006 -4.113 RESID 156 (T): HA 4.358 4.358 4.092 0.266 RESID 156 (T): CA 61.264 61.264 65.066 -3.802 RESID 156 (T): CB 69.999 69.999 69.014 0.985 RESID 156 (T): H 7.638 7.638 8.192 -0.554 N HA C CA CB H RESID 1 (S): 2.497 0.167 ----- 0.220 -2.098 0.213 RESID 2 (P): ----- 0.041 ----- 0.351 1.304 ----- RESID 3 (R): -2.366 -0.319 ----- 0.131 -0.771 0.154 RESID 4 (I): -0.645 -0.122 ----- -0.795 0.537 -0.479 RESID 5 (K): 3.393 -0.313 ----- 0.660 -1.406 0.699 RESID 6 (T): -0.012 -0.214 ----- -0.054 0.539 -0.161 RESID 7 (R): 1.574 -0.236 ----- 0.571 -0.904 0.508 RESID 8 (R): -0.402 -0.156 ----- -0.736 -0.760 -0.206 RESID 9 (S): 3.297 -0.191 ----- 0.344 0.175 0.466 RESID 10 (K): 0.146 0.027 ----- -0.147 -0.905 0.081 RESID 11 (P): ----- -0.051 ----- 0.515 0.219 ----- RESID 12 (A): 4.101 0.171 ----- -1.103 1.657 0.166 RESID 13 (P): ----- -0.267 ----- 0.447 0.142 ----- RESID 14 (D): -0.569 0.116 ----- -0.812 0.690 -0.560 RESID 15 (G): 5.109 ----- ----- -1.577 ----- 0.362 RESID 16 (F): 0.502 -0.113 ----- 1.225 0.575 -0.135 RESID 17 (E): -3.718 -0.047 ----- -0.192 -0.774 0.976 RESID 18 (K): -1.374 0.081 ----- -0.645 -0.196 -0.509 RESID 19 (I): -0.150 0.001 ----- 1.417 1.230 -0.443 RESID 20 (K): 2.193 -0.073 ----- 0.609 -0.532 0.281 RESID 21 (P): ----- -0.244 ----- 1.655 -0.719 ----- RESID 22 (T): -0.448 -0.184 ----- 0.054 0.216 -0.911 RESID 23 (L): -0.343 0.337 ----- 0.971 -1.308 0.357 RESID 24 (T): 3.920 0.163 ----- 0.103 0.280 1.486 RESID 25 (D): 0.632 0.132 ----- 0.922 -0.262 -0.088 RESID 26 (F): -2.716 0.291 ----- 0.662 0.541 -0.054 RESID 27 (E): 0.772 0.098 ----- 0.441 0.438 0.137 RESID 28 (I): 2.425 -0.135 ----- 0.358 -0.037 0.726 RESID 29 (Q): -1.075 0.045 ----- 0.920 1.298 0.666 RESID 30 (L): 0.903 -0.110 ----- 0.356 0.320 -0.220 RESID 31 (R): 1.681 0.058 ----- -0.048 0.663 0.094 RESID 32 (D): -0.836 0.064 ----- -0.140 -0.272 0.619 RESID 33 (A): -0.359 0.216 ----- -0.819 0.357 0.410 RESID 34 (Q): -2.777 0.214 ----- -2.321 0.983 -0.302 RESID 35 (K): 2.662 -0.009 ----- -0.542 0.543 -0.440 RESID 36 (D): 0.110 0.225 ----- -1.875 0.586 0.204 RESID 37 (K): 4.413 0.408 ----- -1.163 -0.081 0.823 RESID 38 (S): 2.684 0.182 ----- -0.627 1.185 0.631 RESID 39 (S): 1.512 -0.026 ----- -0.507 0.163 -0.175 RESID 40 (K): -0.554 -0.250 ----- 1.036 1.345 -0.080 RESID 41 (L): -0.882 -0.095 ----- -0.484 -1.530 0.102 RESID 42 (A): -4.627 -0.420 ----- 1.125 0.091 -0.401 RESID 43 (A): -4.602 -0.025 ----- 0.241 -0.752 0.002 RESID 44 (K): -0.656 0.485 ----- -0.369 0.977 -0.381 RESID 45 (S): 2.433 0.010 ----- -0.382 0.355 -0.056 RESID 46 (N): 0.587 0.182 ----- -1.162 -0.006 -0.067 RESID 47 (E): 0.628 0.351 ----- -0.039 0.022 -0.263 RESID 48 (Q): 0.257 0.195 ----- 0.192 0.915 0.524 RESID 49 (L): -0.051 0.308 ----- -0.499 -0.469 0.033 RESID 50 (W): 2.033 0.053 ----- 0.837 0.939 0.831 RESID 51 (E): 0.274 -0.076 ----- 0.925 0.240 0.457 RESID 52 (I): -1.277 -0.046 ----- 0.090 0.438 0.052 RESID 53 (M): 1.115 0.386 ----- -0.399 0.099 0.829 RESID 54 (Q): 1.575 0.320 ----- 0.760 -1.150 0.358 RESID 55 (L): 1.620 0.170 ----- 0.622 0.784 0.002 RESID 56 (H): 0.358 0.151 ----- 0.605 0.876 0.491 RESID 57 (H): 1.601 -0.189 ----- 1.980 -1.382 0.393 RESID 58 (Q): 0.203 0.044 ----- 0.145 0.521 0.870 RESID 59 (R): 2.296 -0.364 ----- 1.540 ----- 0.717 RESID 60 (S): -0.470 0.326 ----- 3.143 0.435 -0.562 RESID 61 (R): 1.946 0.043 ----- -0.742 -1.078 0.943 RESID 62 (Y): 3.766 0.419 ----- -0.939 -0.254 0.492 RESID 63 (I): 0.688 -0.318 ----- 0.122 -0.332 -0.514 RESID 64 (Y): -0.213 0.203 ----- 0.079 1.372 -0.088 RESID 65 (T): 0.776 -0.517 ----- 1.328 -0.110 0.638 RESID 66 (L): 0.484 -0.509 ----- 0.363 2.220 0.644 RESID 67 (Y): -3.681 0.226 ----- -0.765 0.945 -0.488 RESID 68 (Y): -2.701 -0.616 ----- 1.619 -0.825 0.684 RESID 69 (K): -4.356 0.049 ----- -0.215 -1.753 -0.380 RESID 70 (R): -3.589 0.076 ----- 0.024 0.335 0.338 RESID 71 (K): -0.678 0.302 ----- 0.123 -1.371 -1.020 RESID 72 (A): -3.157 -0.031 ----- 0.534 1.689 0.877 RESID 73 (I): -9.739 ----- ----- ----- 1.126 -0.231 RESID 74 (S): -0.741 -0.391 ----- 0.110 -0.210 0.427 RESID 75 (K): -2.375 -0.428 ----- -0.078 0.119 -0.203 RESID 76 (D): -2.131 -0.009 ----- -0.007 0.165 -0.459 RESID 77 (L): 0.647 0.050 ----- 0.124 ----- 0.848 RESID 78 (Y): 1.592 -0.226 ----- 2.212 0.559 -0.048 RESID 79 (D): -2.693 0.014 ----- -0.093 -0.630 0.491 RESID 80 (W): 1.614 0.032 ----- 0.487 0.568 -0.389 RESID 81 (L): 1.180 1.158 ----- 0.713 0.261 0.868 RESID 82 (I): -0.121 0.104 ----- -0.355 -0.151 0.310 RESID 83 (K): 6.601 -0.234 ----- 2.387 -0.398 0.678 RESID 84 (E): -2.732 -0.519 ----- 1.033 0.638 0.934 RESID 85 (K): -7.574 -0.183 ----- 0.725 -2.554 -0.072 RESID 86 (Y): -1.071 -0.298 ----- 2.468 -1.387 0.391 RESID 87 (A): -4.915 0.468 ----- -1.223 1.818 -0.650 RESID 88 (D): -0.403 -0.359 ----- -0.213 0.086 -0.737 RESID 89 (K): -1.139 -0.238 ----- 0.094 0.429 -0.288 RESID 90 (L): -0.339 0.022 ----- -0.843 -0.574 0.236 RESID 91 (L): 2.984 -0.171 ----- -0.691 0.183 -0.595 RESID 92 (I): -1.433 -0.332 ----- 0.126 0.810 -0.789 RESID 93 (A): -5.631 -0.057 ----- -0.555 0.076 -0.824 RESID 94 (K): -2.512 0.326 ----- -2.105 -0.618 -0.486 RESID 95 (W): 1.982 0.313 ----- -1.771 -0.974 0.158 RESID 96 (R): -3.473 0.013 ----- -1.984 -0.339 -0.466 RESID 97 (K): 4.555 0.352 ----- -2.209 1.410 0.373 RESID 98 (T): 7.053 -0.254 ----- 2.837 0.238 0.067 RESID 99 (G): 2.948 ----- ----- -0.001 ----- 0.415 RESID 100 (Y): 0.910 -0.050 ----- 1.630 1.870 0.250 RESID 101 (E): -1.266 0.402 ----- 2.506 -0.216 1.315 RESID 102 (K): -4.598 -0.292 ----- -1.140 -0.475 0.371 RESID 103 (L): -5.636 -0.440 ----- 1.761 -0.633 -0.921 RESID 104 (C): 8.073 -0.677 ----- -0.373 4.039 -0.356 RESID 105 (C): 2.288 0.024 ----- 1.121 1.848 0.131 RESID 106 (L): -5.503 -0.217 ----- -0.843 -1.099 0.098 RESID 107 (R): 3.368 -0.308 ----- 2.106 -0.366 0.056 RESID 108 (C): -0.031 -0.621 ----- 6.117 3.820 -0.116 RESID 109 (I): -6.556 0.225 ----- -0.642 -0.603 -0.414 RESID 110 (Q): 1.682 -0.443 ----- 0.959 -1.933 -0.963 RESID 111 (K): 3.682 -0.792 ----- 1.769 -1.970 0.121 RESID 112 (N): 3.878 -0.133 ----- -0.220 -2.373 -0.073 RESID 113 (E): 0.790 -0.316 ----- 2.415 -1.019 0.368 RESID 114 (T): -5.052 0.263 ----- 0.378 1.131 -0.470 RESID 115 (N): 0.919 -0.046 ----- 0.794 -2.562 0.042 RESID 116 (N): -2.287 -0.318 ----- 1.093 -0.386 -0.153 RESID 117 (G): -1.391 ----- ----- 1.165 ----- 0.087 RESID 118 (S): -0.387 -0.148 ----- -0.117 -0.562 -0.653 RESID 119 (T): -4.953 -0.282 ----- 0.471 -0.740 0.010 RESID 120 (C): 1.288 -0.439 ----- 3.495 1.945 -0.517 RESID 121 (I): 8.577 0.219 ----- 0.156 0.663 -0.155 RESID 122 (C): 6.153 0.033 ----- -0.272 4.596 1.861 RESID 123 (R): -1.925 -0.136 ----- -5.106 -2.647 0.063 RESID 124 (V): 2.270 0.008 ----- -0.247 0.927 0.190 RESID 125 (P): ----- -0.290 ----- 0.913 -0.394 ----- RESID 126 (R): 7.805 -0.125 ----- 0.452 -0.192 0.820 RESID 127 (A): -2.840 0.054 ----- 0.213 0.301 0.817 RESID 128 (Q): -0.942 0.048 ----- -0.062 0.053 -0.937 RESID 129 (L): 0.165 0.012 ----- -0.100 0.006 0.114 RESID 130 (E): 0.687 0.010 ----- -0.554 0.009 0.037 RESID 131 (E): 2.385 0.134 ----- -0.231 0.077 0.045 RESID 132 (E): -0.011 0.005 ----- -0.021 0.156 0.518 RESID 133 (A): -0.195 0.000 ----- -0.012 -0.117 0.253 RESID 134 (R): 0.472 0.132 ----- 0.016 0.047 0.315 RESID 135 (K): -0.081 -0.063 ----- 0.558 0.100 0.404 RESID 136 (K): -0.792 -0.097 ----- 1.335 1.145 0.253 RESID 137 (G): 0.173 ----- ----- 0.067 ----- 0.463 RESID 138 (T): -0.827 0.115 ----- -1.175 -0.172 0.049 RESID 139 (Q): -2.620 0.050 ----- -0.706 -0.705 -0.032 RESID 140 (V): 2.734 -0.767 ----- 3.237 -2.887 0.137 RESID 141 (S): ----- -0.131 ----- -0.682 0.508 ----- RESID 142 (F): -2.104 -0.350 ----- 0.705 -0.791 -0.707 RESID 143 (H): 8.548 0.026 ----- 1.291 0.126 1.127 RESID 144 (Q): -0.652 -0.176 ----- 0.914 1.066 0.180 RESID 145 (C): 5.084 -0.167 ----- 0.977 3.639 0.423 RESID 146 (V): -4.515 0.049 ----- -1.197 0.084 -0.119 RESID 147 (H): 1.770 0.263 ----- 0.701 2.934 -1.182 RESID 148 (C): -0.179 0.130 ----- 2.147 2.765 0.172 RESID 149 (G): 4.571 ----- ----- 0.959 ----- -1.354 RESID 150 (C): 7.459 -0.569 ----- 4.220 0.757 1.177 RESID 151 (R): -2.100 0.638 ----- 0.801 1.065 -0.122 RESID 152 (G): 9.086 ----- ----- 0.063 ----- 2.266 RESID 153 (C): 7.521 0.038 ----- 1.395 3.077 0.842 RESID 154 (A): -0.205 -0.851 ----- 1.763 -2.109 0.180 RESID 155 (S): -2.681 -0.086 ----- -0.163 -0.052 0.739 RESID 156 (T): -4.113 0.266 ----- -3.802 0.985 -0.554 DATA CS_STAT_INFO N RMS: 3.286 ppm Count: 150 Average Difference: -0.253 +/- 3.287 ppm DATA CS_STAT_INFO HA RMS: 0.339 ppm Count: 163 Average Difference: 0.042 +/- 0.337 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.348 ppm Count: 156 Average Difference: -0.279 +/- 1.323 ppm DATA CS_STAT_INFO CB RMS: 1.250 ppm Count: 148 Average Difference: -0.153 +/- 1.245 ppm DATA CS_STAT_INFO HN RMS: 0.586 ppm Count: 150 Average Difference: -0.119 +/- 0.576 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 0 (G): CA 43.750 43.750 45.016 -1.266 RESID 1 (S): N 117.201 117.201 117.589 -0.388 RESID 1 (S): HA 4.809 4.809 4.912 -0.103 RESID 1 (S): CA 56.525 56.525 55.864 0.661 RESID 1 (S): CB 63.385 63.385 64.536 -1.151 RESID 1 (S): H 8.381 8.381 7.809 0.572 RESID 2 (P): HA 4.468 4.468 4.510 -0.042 RESID 2 (P): CA 63.292 63.292 62.921 0.371 RESID 2 (P): CB 32.174 32.174 32.235 -0.061 RESID 3 (R): N 121.649 121.649 121.309 0.340 RESID 3 (R): HA 4.324 4.324 4.726 -0.402 RESID 3 (R): CA 56.226 56.226 55.581 0.645 RESID 3 (R): CB 30.732 30.732 32.304 -1.572 RESID 3 (R): H 8.428 8.428 8.426 0.002 RESID 4 (I): N 122.500 122.500 119.214 3.286 RESID 4 (I): HA 4.181 4.181 4.603 -0.422 RESID 4 (I): CA 60.943 60.943 60.957 -0.014 RESID 4 (I): CB 38.751 38.751 39.923 -1.172 RESID 4 (I): H 8.165 8.165 8.409 -0.244 RESID 5 (K): N 126.237 126.237 124.045 2.192 RESID 5 (K): HA 4.402 4.402 4.785 -0.383 RESID 5 (K): CA 56.422 56.422 55.627 0.795 RESID 5 (K): CB 33.130 33.130 33.557 -0.427 RESID 5 (K): H 8.500 8.500 8.429 0.071 RESID 6 (T): N 116.495 116.495 112.693 3.802 RESID 6 (T): HA 4.323 4.323 4.409 -0.086 RESID 6 (T): CA 61.918 61.918 61.885 0.033 RESID 6 (T): CB 69.963 69.963 69.792 0.171 RESID 6 (T): H 8.194 8.194 8.173 0.021 RESID 7 (R): N 124.128 124.128 121.594 2.534 RESID 7 (R): HA 4.396 4.396 4.588 -0.192 RESID 7 (R): CA 56.128 56.128 56.026 0.102 RESID 7 (R): CB 30.953 30.953 31.956 -1.003 RESID 7 (R): H 8.458 8.458 8.064 0.394 RESID 8 (R): N 123.384 123.384 123.866 -0.482 RESID 8 (R): HA 4.424 4.424 4.487 -0.063 RESID 8 (R): CA 56.011 56.011 56.596 -0.585 RESID 8 (R): CB 31.058 31.058 31.116 -0.057 RESID 8 (R): H 8.526 8.526 8.552 -0.026 RESID 9 (S): N 118.446 118.446 119.047 -0.601 RESID 9 (S): HA 4.473 4.473 4.605 -0.132 RESID 9 (S): CA 58.568 58.568 58.384 0.184 RESID 9 (S): CB 63.986 63.986 63.343 0.643 RESID 9 (S): H 8.450 8.450 8.638 -0.188 RESID 10 (K): N 124.117 124.117 123.706 0.411 RESID 10 (K): HA 4.673 4.673 4.239 0.434 RESID 10 (K): CA 54.412 54.412 56.429 -2.017 RESID 10 (K): CB 32.693 32.693 31.510 1.183 RESID 10 (K): H 8.426 8.426 8.788 -0.362 RESID 11 (P): HA 4.360 4.360 4.424 -0.064 RESID 11 (P): CA 62.861 62.861 62.646 0.215 RESID 11 (P): CB 32.106 32.106 32.634 -0.528 RESID 12 (A): N 124.420 124.420 122.975 1.445 RESID 12 (A): HA 2.889 2.889 3.403 -0.514 RESID 12 (A): CA 49.735 49.735 48.525 1.210 RESID 12 (A): CB 18.066 18.066 17.468 0.598 RESID 12 (A): H 7.890 7.890 7.759 0.131 RESID 13 (P): HA 4.207 4.207 4.435 -0.228 RESID 13 (P): CA 62.111 62.111 61.882 0.229 RESID 13 (P): CB 32.582 32.582 32.443 0.139 RESID 14 (D): N 119.535 119.535 120.171 -0.636 RESID 14 (D): HA 4.379 4.379 4.310 0.069 RESID 14 (D): CA 56.427 56.427 57.179 -0.752 RESID 14 (D): CB 41.177 41.177 40.653 0.524 RESID 14 (D): H 8.206 8.206 8.655 -0.449 RESID 15 (G): N 113.273 113.273 107.668 5.605 RESID 15 (G): CA 45.146 45.146 46.717 -1.571 RESID 15 (G): H 8.723 8.723 8.463 0.260 RESID 16 (F): N 123.113 123.113 122.627 0.486 RESID 16 (F): HA 4.125 4.125 4.264 -0.139 RESID 16 (F): CA 60.715 60.715 59.486 1.229 RESID 16 (F): CB 39.639 39.639 39.099 0.541 RESID 16 (F): H 8.127 8.127 8.285 -0.158 RESID 17 (E): N 115.695 115.695 119.397 -3.702 RESID 17 (E): HA 3.768 3.768 3.804 -0.035 RESID 17 (E): CA 59.234 59.234 59.356 -0.122 RESID 17 (E): CB 28.495 28.495 29.325 -0.830 RESID 17 (E): H 9.088 9.088 8.183 0.905 RESID 18 (K): N 115.887 115.887 117.617 -1.730 RESID 18 (K): HA 4.165 4.165 4.064 0.101 RESID 18 (K): CA 58.249 58.249 58.757 -0.508 RESID 18 (K): CB 32.725 32.725 32.847 -0.122 RESID 18 (K): H 7.285 7.285 7.762 -0.477 RESID 19 (I): N 110.277 110.277 111.074 -0.797 RESID 19 (I): HA 4.722 4.722 4.675 0.047 RESID 19 (I): CA 61.093 61.093 59.863 1.230 RESID 19 (I): CB 39.139 39.139 38.209 0.930 RESID 19 (I): H 7.031 7.031 7.490 -0.459 RESID 20 (K): N 124.540 124.540 122.587 1.953 RESID 20 (K): HA 3.603 3.603 3.700 -0.097 RESID 20 (K): CA 60.917 60.917 59.869 1.048 RESID 20 (K): CB 30.210 30.210 30.384 -0.173 RESID 20 (K): H 7.666 7.666 7.438 0.228 RESID 21 (P): HA 4.292 4.292 4.576 -0.284 RESID 21 (P): CA 66.990 66.990 65.319 1.671 RESID 21 (P): CB 30.779 30.779 31.486 -0.708 RESID 22 (T): N 114.917 114.917 115.248 -0.331 RESID 22 (T): HA 3.866 3.866 4.066 -0.200 RESID 22 (T): CA 66.575 66.575 66.488 0.087 RESID 22 (T): CB 68.731 68.731 68.524 0.207 RESID 22 (T): H 7.331 7.331 8.251 -0.920 RESID 23 (L): N 120.152 120.152 120.499 -0.347 RESID 23 (L): HA 4.397 4.397 3.941 0.456 RESID 23 (L): CA 58.740 58.740 57.792 0.948 RESID 23 (L): CB 40.489 40.489 41.987 -1.498 RESID 23 (L): H 7.991 7.991 7.552 0.439 RESID 24 (T): N 119.365 119.365 115.814 3.551 RESID 24 (T): HA 4.095 4.095 3.903 0.192 RESID 24 (T): CA 66.834 66.834 67.083 -0.249 RESID 24 (T): CB 68.614 68.614 68.489 0.125 RESID 24 (T): H 9.175 9.175 7.426 1.749 RESID 25 (D): N 122.865 122.865 121.391 1.474 RESID 25 (D): HA 4.483 4.483 4.393 0.090 RESID 25 (D): CA 58.158 58.158 57.521 0.637 RESID 25 (D): CB 40.329 40.329 40.515 -0.186 RESID 25 (D): H 7.714 7.714 7.928 -0.214 RESID 26 (F): N 116.182 116.182 118.600 -2.418 RESID 26 (F): HA 4.457 4.457 4.173 0.284 RESID 26 (F): CA 62.531 62.531 61.728 0.803 RESID 26 (F): CB 39.468 39.468 38.822 0.646 RESID 26 (F): H 7.816 7.816 7.877 -0.061 RESID 27 (E): N 120.107 120.107 118.826 1.281 RESID 27 (E): HA 4.113 4.113 4.016 0.097 RESID 27 (E): CA 59.852 59.852 59.998 -0.146 RESID 27 (E): CB 29.692 29.692 29.284 0.408 RESID 27 (E): H 8.068 8.068 7.951 0.117 RESID 28 (I): N 121.494 121.494 120.318 1.176 RESID 28 (I): HA 3.718 3.718 3.732 -0.014 RESID 28 (I): CA 65.002 65.002 65.141 -0.139 RESID 28 (I): CB 38.023 38.023 37.898 0.125 RESID 28 (I): H 8.531 8.531 7.423 1.108 RESID 29 (Q): N 118.941 118.941 120.431 -1.490 RESID 29 (Q): HA 4.180 4.180 4.145 0.035 RESID 29 (Q): CA 59.507 59.507 59.099 0.408 RESID 29 (Q): CB 29.783 29.783 28.856 0.927 RESID 29 (Q): H 8.117 8.117 7.586 0.531 RESID 30 (L): N 121.724 121.724 120.782 0.942 RESID 30 (L): HA 4.032 4.032 3.979 0.053 RESID 30 (L): CA 58.333 58.333 58.379 -0.046 RESID 30 (L): CB 42.339 42.339 41.997 0.342 RESID 30 (L): H 8.677 8.677 8.635 0.042 RESID 31 (R): N 120.629 120.629 119.866 0.763 RESID 31 (R): HA 4.105 4.105 3.943 0.162 RESID 31 (R): CA 59.340 59.340 60.085 -0.745 RESID 31 (R): CB 30.044 30.044 29.850 0.194 RESID 31 (R): H 8.227 8.227 8.543 -0.316 RESID 32 (D): N 120.233 120.233 119.756 0.477 RESID 32 (D): HA 4.484 4.484 4.365 0.119 RESID 32 (D): CA 57.199 57.199 57.567 -0.368 RESID 32 (D): CB 40.202 40.202 40.464 -0.262 RESID 32 (D): H 8.407 8.407 7.861 0.546 RESID 33 (A): N 121.939 121.939 122.638 -0.699 RESID 33 (A): HA 4.321 4.321 3.994 0.327 RESID 33 (A): CA 54.207 54.207 55.058 -0.851 RESID 33 (A): CB 18.738 18.738 18.385 0.353 RESID 33 (A): H 8.057 8.057 7.525 0.532 RESID 34 (Q): N 114.736 114.736 117.190 -2.454 RESID 34 (Q): HA 4.248 4.248 4.077 0.171 RESID 34 (Q): CA 56.567 56.567 58.715 -2.148 RESID 34 (Q): CB 29.743 29.743 28.893 0.850 RESID 34 (Q): H 7.746 7.746 8.432 -0.686 RESID 35 (K): N 120.534 120.534 117.855 2.679 RESID 35 (K): HA 4.232 4.232 4.360 -0.128 RESID 35 (K): CA 57.427 57.427 57.892 -0.465 RESID 35 (K): CB 32.887 32.887 32.955 -0.068 RESID 35 (K): H 7.570 7.570 7.920 -0.350 RESID 36 (D): N 120.943 120.943 121.448 -0.505 RESID 36 (D): HA 4.595 4.595 4.431 0.164 RESID 36 (D): CA 54.983 54.983 56.799 -1.816 RESID 36 (D): CB 41.129 41.129 40.481 0.648 RESID 36 (D): H 8.375 8.375 8.481 -0.106 RESID 37 (K): N 122.598 122.598 118.067 4.531 RESID 37 (K): HA 4.365 4.365 3.989 0.376 RESID 37 (K): CA 56.725 56.725 57.916 -1.192 RESID 37 (K): CB 32.823 32.823 32.741 0.082 RESID 37 (K): H 8.446 8.446 7.649 0.797 RESID 38 (S): N 115.849 115.849 112.257 3.592 RESID 38 (S): HA 4.423 4.423 4.220 0.203 RESID 38 (S): CA 59.193 59.193 58.994 0.199 RESID 38 (S): CB 63.744 63.744 63.039 0.704 RESID 38 (S): H 8.392 8.392 7.810 0.582 RESID 39 (S): N 117.258 117.258 116.362 0.896 RESID 39 (S): HA 4.445 4.445 4.429 0.016 RESID 39 (S): CA 58.933 58.933 59.359 -0.426 RESID 39 (S): CB 63.711 63.711 63.240 0.471 RESID 39 (S): H 8.283 8.283 8.439 -0.156 RESID 40 (K): N 122.427 122.427 123.277 -0.850 RESID 40 (K): HA 4.321 4.321 4.434 -0.113 RESID 40 (K): CA 56.847 56.847 55.772 1.075 RESID 40 (K): CB 32.764 32.764 32.276 0.488 RESID 40 (K): H 8.263 8.263 8.152 0.111 RESID 41 (L): N 121.281 121.281 126.133 -4.852 RESID 41 (L): HA 4.308 4.308 4.512 -0.204 RESID 41 (L): CA 55.335 55.335 55.757 -0.422 RESID 41 (L): CB 42.212 42.212 43.867 -1.655 RESID 41 (L): H 8.068 8.068 8.102 -0.034 RESID 42 (A): N 123.964 123.964 126.544 -2.580 RESID 42 (A): HA 4.274 4.274 4.558 -0.284 RESID 42 (A): CA 52.851 52.851 51.555 1.296 RESID 42 (A): CB 19.135 19.135 18.740 0.395 RESID 42 (A): H 8.111 8.111 8.422 -0.311 RESID 43 (A): N 122.146 122.146 121.674 0.472 RESID 43 (A): HA 4.297 4.297 4.461 -0.164 RESID 43 (A): CA 52.727 52.727 52.035 0.692 RESID 43 (A): CB 19.318 19.318 19.769 -0.451 RESID 43 (A): H 8.101 8.101 7.741 0.360 RESID 44 (K): N 119.454 119.454 122.481 -3.027 RESID 44 (K): HA 4.349 4.349 3.828 0.521 RESID 44 (K): CA 56.267 56.267 56.680 -0.413 RESID 44 (K): CB 32.825 32.825 30.560 2.265 RESID 44 (K): H 8.198 8.198 8.694 -0.496 RESID 45 (S): N 116.660 116.660 113.660 3.000 RESID 45 (S): HA 4.368 4.368 4.316 0.052 RESID 45 (S): CA 58.477 58.477 59.433 -0.956 RESID 45 (S): CB 64.063 64.063 64.037 0.026 RESID 45 (S): H 8.251 8.251 8.379 -0.128 RESID 46 (N): N 120.516 120.516 119.725 0.791 RESID 46 (N): HA 4.361 4.361 4.196 0.165 RESID 46 (N): CA 54.657 54.657 55.967 -1.310 RESID 46 (N): CB 37.649 37.649 37.557 0.092 RESID 46 (N): H 8.498 8.498 8.496 0.002 RESID 47 (E): N 117.964 117.964 117.764 0.200 RESID 47 (E): HA 3.350 3.350 2.972 0.378 RESID 47 (E): CA 59.213 59.213 59.257 -0.044 RESID 47 (E): CB 28.998 28.998 28.879 0.119 RESID 47 (E): H 8.016 8.016 8.297 -0.281 RESID 48 (Q): N 119.468 119.468 119.300 0.168 RESID 48 (Q): HA 4.250 4.250 3.998 0.252 RESID 48 (Q): CA 58.529 58.529 58.747 -0.218 RESID 48 (Q): CB 28.902 28.902 28.420 0.482 RESID 48 (Q): H 7.892 7.892 7.294 0.598 RESID 49 (L): N 120.145 120.145 119.951 0.194 RESID 49 (L): HA 4.232 4.232 3.971 0.261 RESID 49 (L): CA 57.479 57.479 57.933 -0.454 RESID 49 (L): CB 41.391 41.391 41.916 -0.525 RESID 49 (L): H 7.699 7.699 7.516 0.183 RESID 50 (W): N 119.596 119.596 117.541 2.055 RESID 50 (W): HA 4.520 4.520 4.412 0.108 RESID 50 (W): CA 58.353 58.353 58.321 0.032 RESID 50 (W): CB 28.880 28.880 28.206 0.673 RESID 50 (W): H 8.385 8.385 7.795 0.590 RESID 51 (E): N 119.362 119.362 119.640 -0.278 RESID 51 (E): HA 4.145 4.145 4.107 0.038 RESID 51 (E): CA 60.035 60.035 59.463 0.572 RESID 51 (E): CB 29.675 29.675 29.277 0.398 RESID 51 (E): H 8.223 8.223 7.855 0.368 RESID 52 (I): N 119.018 119.018 119.535 -0.517 RESID 52 (I): HA 3.673 3.673 3.711 -0.038 RESID 52 (I): CA 65.511 65.511 65.272 0.239 RESID 52 (I): CB 38.532 38.532 38.196 0.336 RESID 52 (I): H 7.801 7.801 7.588 0.213 RESID 53 (M): N 118.133 118.133 116.654 1.479 RESID 53 (M): HA 4.452 4.452 4.077 0.375 RESID 53 (M): CA 58.216 58.216 58.608 -0.392 RESID 53 (M): CB 31.838 31.838 31.788 0.050 RESID 53 (M): H 8.411 8.411 7.725 0.686 RESID 54 (Q): N 120.855 120.855 118.634 2.221 RESID 54 (Q): HA 4.333 4.333 4.074 0.259 RESID 54 (Q): CA 59.004 59.004 58.368 0.636 RESID 54 (Q): CB 27.824 27.824 28.755 -0.930 RESID 54 (Q): H 8.860 8.860 8.654 0.206 RESID 55 (L): N 122.788 122.788 120.052 2.736 RESID 55 (L): HA 4.302 4.302 4.176 0.126 RESID 55 (L): CA 58.685 58.685 58.134 0.551 RESID 55 (L): CB 42.695 42.695 41.758 0.937 RESID 55 (L): H 8.298 8.298 8.140 0.158 RESID 56 (H): N 118.426 118.426 117.823 0.603 RESID 56 (H): HA 4.317 4.317 4.197 0.120 RESID 56 (H): CA 60.732 60.732 60.206 0.526 RESID 56 (H): CB 30.530 30.530 29.645 0.885 RESID 56 (H): H 8.416 8.416 7.843 0.573 RESID 57 (H): N 121.197 121.197 119.380 1.817 RESID 57 (H): HA 4.318 4.318 4.546 -0.228 RESID 57 (H): CA 60.739 60.739 58.912 1.827 RESID 57 (H): CB 28.726 28.726 30.130 -1.404 RESID 57 (H): H 8.608 8.608 8.211 0.397 RESID 58 (Q): N 118.739 118.739 118.926 -0.187 RESID 58 (Q): HA 4.202 4.202 4.086 0.116 RESID 58 (Q): CA 59.507 59.507 59.754 -0.247 RESID 58 (Q): CB 29.111 29.111 28.847 0.264 RESID 58 (Q): H 9.206 9.206 8.248 0.958 RESID 59 (R): N 122.498 122.498 119.771 2.727 RESID 59 (R): HA 3.437 3.437 3.644 -0.207 RESID 59 (R): CA 60.361 60.361 59.842 0.519 RESID 59 (R): H 8.623 8.623 8.147 0.476 RESID 60 (S): N 114.930 114.930 115.005 -0.075 RESID 60 (S): HA 4.515 4.515 4.250 0.265 RESID 60 (S): CA 64.832 64.832 62.069 2.764 RESID 60 (S): CB 63.583 63.583 62.949 0.634 RESID 60 (S): H 7.993 7.993 8.257 -0.264 RESID 61 (R): N 124.417 124.417 122.505 1.912 RESID 61 (R): HA 4.204 4.204 4.030 0.174 RESID 61 (R): CA 58.852 58.852 59.638 -0.785 RESID 61 (R): CB 29.077 29.077 30.218 -1.141 RESID 61 (R): H 9.569 9.569 8.529 1.040 RESID 62 (Y): N 124.484 124.484 121.249 3.235 RESID 62 (Y): HA 4.676 4.676 4.289 0.387 RESID 62 (Y): CA 61.006 61.006 62.032 -1.026 RESID 62 (Y): CB 38.392 38.392 38.673 -0.281 RESID 62 (Y): H 8.622 8.622 8.288 0.334 RESID 63 (I): N 119.789 119.789 119.079 0.710 RESID 63 (I): HA 3.492 3.492 3.734 -0.242 RESID 63 (I): CA 65.693 65.693 65.636 0.057 RESID 63 (I): CB 38.023 38.023 38.200 -0.177 RESID 63 (I): H 7.588 7.588 8.241 -0.653 RESID 64 (Y): N 120.485 120.485 121.559 -1.074 RESID 64 (Y): HA 4.577 4.577 4.246 0.331 RESID 64 (Y): CA 61.759 61.759 62.876 -1.117 RESID 64 (Y): CB 39.772 39.772 38.492 1.280 RESID 64 (Y): H 9.166 9.166 9.226 -0.060 RESID 65 (T): N 117.072 117.072 117.238 -0.166 RESID 65 (T): HA 3.562 3.562 4.046 -0.484 RESID 65 (T): CA 67.016 67.016 67.766 -0.750 RESID 65 (T): CB 68.711 68.711 68.523 0.188 RESID 65 (T): H 8.987 8.987 8.892 0.095 RESID 66 (L): N 122.107 122.107 120.398 1.709 RESID 66 (L): HA 3.782 3.782 4.314 -0.532 RESID 66 (L): CA 58.476 58.476 58.123 0.353 RESID 66 (L): CB 43.183 43.183 41.016 2.167 RESID 66 (L): H 8.286 8.286 7.627 0.659 RESID 67 (Y): N 115.264 115.264 119.376 -4.112 RESID 67 (Y): HA 4.344 4.344 4.077 0.267 RESID 67 (Y): CA 60.830 60.830 61.349 -0.518 RESID 67 (Y): CB 40.376 40.376 39.529 0.847 RESID 67 (Y): H 7.983 7.983 8.216 -0.233 RESID 68 (Y): N 113.945 113.945 116.714 -2.769 RESID 68 (Y): HA 3.699 3.699 4.317 -0.618 RESID 68 (Y): CA 62.030 62.030 59.822 2.208 RESID 68 (Y): CB 38.046 38.046 38.505 -0.459 RESID 68 (Y): H 8.297 8.297 8.310 -0.013 RESID 69 (K): N 114.346 114.346 118.417 -4.071 RESID 69 (K): HA 4.564 4.564 4.434 0.130 RESID 69 (K): CA 56.821 56.821 56.949 -0.128 RESID 69 (K): CB 31.980 31.980 33.919 -1.939 RESID 69 (K): H 7.084 7.084 7.678 -0.594 RESID 70 (R): N 114.676 114.676 118.902 -4.226 RESID 70 (R): HA 4.251 4.251 4.242 0.009 RESID 70 (R): CA 56.314 56.314 57.088 -0.774 RESID 70 (R): CB 31.128 31.128 30.782 0.346 RESID 70 (R): H 8.178 8.178 7.855 0.323 RESID 71 (K): N 115.371 115.371 116.707 -1.336 RESID 71 (K): HA 4.036 4.036 3.726 0.310 RESID 71 (K): CA 57.121 57.121 57.019 0.102 RESID 71 (K): CB 28.897 28.897 30.443 -1.546 RESID 71 (K): H 6.843 6.843 7.866 -1.023 RESID 72 (A): N 117.701 117.701 121.048 -3.347 RESID 72 (A): HA 4.395 4.395 4.427 -0.032 RESID 72 (A): CA 52.597 52.597 51.779 0.819 RESID 72 (A): CB 21.560 21.560 19.774 1.786 RESID 72 (A): H 8.560 8.560 7.600 0.960 RESID 73 (I): N 107.605 107.605 116.384 -8.779 RESID 73 (I): CB 42.724 42.724 41.422 1.302 RESID 73 (I): H 7.074 7.074 7.384 -0.310 RESID 74 (S): N 118.425 118.425 118.157 0.268 RESID 74 (S): HA 4.484 4.484 4.862 -0.378 RESID 74 (S): CA 57.082 57.082 56.352 0.730 RESID 74 (S): CB 65.396 65.396 64.493 0.903 RESID 74 (S): H 8.797 8.797 8.432 0.365 RESID 75 (K): N 121.891 121.891 127.370 -5.479 RESID 75 (K): HA 3.851 3.851 4.233 -0.382 RESID 75 (K): CA 59.624 59.624 59.742 -0.118 RESID 75 (K): CB 32.368 32.368 32.643 -0.275 RESID 75 (K): H 9.024 9.024 9.179 -0.155 RESID 76 (D): N 115.908 115.908 120.097 -4.189 RESID 76 (D): HA 4.423 4.423 4.375 0.048 RESID 76 (D): CA 57.362 57.362 57.782 -0.420 RESID 76 (D): CB 40.391 40.391 40.491 -0.100 RESID 76 (D): H 8.161 8.161 7.873 0.288 RESID 77 (L): N 121.705 121.705 121.185 0.520 RESID 77 (L): HA 4.180 4.180 4.123 0.057 RESID 77 (L): CA 57.818 57.818 57.931 -0.113 RESID 77 (L): H 8.345 8.345 7.724 0.621 RESID 78 (Y): N 121.511 121.511 119.739 1.772 RESID 78 (Y): HA 3.789 3.789 3.991 -0.202 RESID 78 (Y): CA 62.857 62.857 60.631 2.226 RESID 78 (Y): CB 38.369 38.369 37.800 0.569 RESID 78 (Y): H 8.598 8.598 8.490 0.108 RESID 79 (D): N 117.189 117.189 119.649 -2.460 RESID 79 (D): HA 4.066 4.066 3.990 0.076 RESID 79 (D): CA 57.219 57.219 57.849 -0.630 RESID 79 (D): CB 40.003 40.003 40.828 -0.825 RESID 79 (D): H 9.106 9.106 8.529 0.577 RESID 80 (W): N 123.400 123.400 122.507 0.893 RESID 80 (W): HA 4.160 4.160 4.106 0.054 RESID 80 (W): CA 62.368 62.368 61.394 0.974 RESID 80 (W): CB 29.969 29.969 29.364 0.605 RESID 80 (W): H 7.931 7.931 8.276 -0.345 RESID 81 (L): N 119.674 119.674 118.549 1.125 RESID 81 (L): HA 3.971 3.971 2.624 1.347 RESID 81 (L): CA 58.294 58.294 57.766 0.528 RESID 81 (L): CB 41.818 41.818 41.500 0.318 RESID 81 (L): H 8.814 8.814 8.073 0.741 RESID 82 (I): N 118.746 118.746 118.766 -0.020 RESID 82 (I): HA 3.861 3.861 3.756 0.105 RESID 82 (I): CA 62.734 62.734 63.089 -0.354 RESID 82 (I): CB 36.236 36.236 36.440 -0.204 RESID 82 (I): H 7.886 7.886 7.544 0.342 RESID 83 (K): N 124.819 124.819 118.189 6.630 RESID 83 (K): HA 3.911 3.911 4.149 -0.238 RESID 83 (K): CA 59.643 59.643 57.174 2.469 RESID 83 (K): CB 32.027 32.027 32.378 -0.351 RESID 83 (K): H 8.224 8.224 7.719 0.505 RESID 84 (E): N 115.404 115.404 118.214 -2.810 RESID 84 (E): HA 3.841 3.841 4.374 -0.533 RESID 84 (E): CA 55.582 55.582 54.628 0.954 RESID 84 (E): CB 29.459 29.459 28.817 0.642 RESID 84 (E): H 8.138 8.138 7.236 0.902 RESID 85 (K): N 111.563 111.563 118.653 -7.090 RESID 85 (K): HA 3.820 3.820 3.996 -0.176 RESID 85 (K): CA 57.890 57.890 57.130 0.760 RESID 85 (K): CB 28.005 28.005 31.077 -3.072 RESID 85 (K): H 7.719 7.719 7.906 -0.187 RESID 86 (Y): N 116.916 116.916 119.426 -2.510 RESID 86 (Y): HA 4.137 4.137 4.485 -0.348 RESID 86 (Y): CA 61.228 61.228 58.785 2.443 RESID 86 (Y): CB 39.535 39.535 40.683 -1.148 RESID 86 (Y): H 8.521 8.521 8.212 0.309 RESID 87 (A): N 113.715 113.715 119.373 -5.658 RESID 87 (A): HA 4.738 4.738 4.378 0.360 RESID 87 (A): CA 49.121 49.121 50.636 -1.515 RESID 87 (A): CB 23.295 23.295 22.032 1.263 RESID 87 (A): H 6.959 6.959 7.631 -0.672 RESID 88 (D): N 119.344 119.344 120.534 -1.190 RESID 88 (D): HA 4.544 4.544 4.933 -0.389 RESID 88 (D): CA 52.714 52.714 52.768 -0.054 RESID 88 (D): CB 41.845 41.845 42.414 -0.569 RESID 88 (D): H 7.870 7.870 8.644 -0.774 RESID 89 (K): N 125.312 125.312 126.383 -1.071 RESID 89 (K): HA 3.834 3.834 4.088 -0.254 RESID 89 (K): CA 59.409 59.409 59.508 -0.099 RESID 89 (K): CB 32.848 32.848 32.363 0.485 RESID 89 (K): H 8.467 8.467 8.757 -0.290 RESID 90 (L): N 119.899 119.899 120.836 -0.937 RESID 90 (L): HA 4.023 4.023 4.041 -0.018 RESID 90 (L): CA 57.049 57.049 57.931 -0.882 RESID 90 (L): CB 41.099 41.099 41.696 -0.597 RESID 90 (L): H 8.076 8.076 7.919 0.157 RESID 91 (L): N 123.148 123.148 120.378 2.770 RESID 91 (L): HA 3.498 3.498 3.782 -0.284 RESID 91 (L): CA 56.971 56.971 57.725 -0.754 RESID 91 (L): CB 41.823 41.823 41.668 0.155 RESID 91 (L): H 7.120 7.120 8.395 -1.275 RESID 92 (I): N 116.780 116.780 118.979 -2.199 RESID 92 (I): HA 3.265 3.265 3.840 -0.575 RESID 92 (I): CA 65.178 65.178 65.608 -0.430 RESID 92 (I): CB 38.209 38.209 37.907 0.301 RESID 92 (I): H 7.384 7.384 7.925 -0.541 RESID 93 (A): N 117.061 117.061 122.259 -5.198 RESID 93 (A): HA 3.930 3.930 4.062 -0.132 RESID 93 (A): CA 54.839 54.839 55.574 -0.735 RESID 93 (A): CB 18.125 18.125 18.173 -0.048 RESID 93 (A): H 7.437 7.437 8.642 -1.205 RESID 94 (K): N 116.036 116.036 118.975 -2.939 RESID 94 (K): HA 3.803 3.803 3.669 0.134 RESID 94 (K): CA 56.945 56.945 58.646 -1.701 RESID 94 (K): CB 31.047 31.047 31.639 -0.591 RESID 94 (K): H 7.012 7.012 7.623 -0.611 RESID 95 (W): N 118.700 118.700 116.830 1.870 RESID 95 (W): HA 4.814 4.814 4.533 0.281 RESID 95 (W): CA 57.136 57.136 59.434 -2.298 RESID 95 (W): CB 28.171 28.171 29.154 -0.983 RESID 95 (W): H 7.611 7.611 7.547 0.064 RESID 96 (R): N 113.031 113.031 116.320 -3.289 RESID 96 (R): HA 4.233 4.233 4.298 -0.065 RESID 96 (R): CA 56.234 56.234 57.746 -1.512 RESID 96 (R): CB 30.245 30.245 30.823 -0.578 RESID 96 (R): H 7.066 7.066 7.537 -0.471 RESID 97 (K): N 123.252 123.252 119.445 3.807 RESID 97 (K): HA 4.634 4.634 4.266 0.368 RESID 97 (K): CA 54.937 54.937 57.348 -2.411 RESID 97 (K): CB 34.166 34.166 32.768 1.398 RESID 97 (K): H 8.467 8.467 8.368 0.099 RESID 98 (T): N 119.993 119.993 113.397 6.596 RESID 98 (T): HA 4.224 4.224 4.536 -0.312 RESID 98 (T): CA 64.670 64.670 61.528 3.142 RESID 98 (T): CB 69.200 69.200 69.609 -0.409 RESID 98 (T): H 8.329 8.329 8.210 0.119 RESID 99 (G): N 116.645 116.645 112.860 3.785 RESID 99 (G): CA 45.047 45.047 44.919 0.128 RESID 99 (G): H 9.273 9.273 8.746 0.527 RESID 100 (Y): N 120.784 120.784 121.937 -1.153 RESID 100 (Y): HA 4.704 4.704 4.586 0.118 RESID 100 (Y): CA 57.697 57.697 56.188 1.509 RESID 100 (Y): CB 39.413 39.413 36.137 3.276 RESID 100 (Y): H 8.457 8.457 8.058 0.399 RESID 101 (E): N 119.482 119.482 121.610 -2.128 RESID 101 (E): HA 4.601 4.601 4.250 0.351 RESID 101 (E): CA 61.207 61.207 58.073 3.134 RESID 101 (E): CB 29.648 29.648 30.286 -0.638 RESID 101 (E): H 9.836 9.836 7.922 1.914 RESID 102 (K): N 115.179 115.179 119.986 -4.807 RESID 102 (K): HA 4.295 4.295 4.670 -0.375 RESID 102 (K): CA 54.207 54.207 55.464 -1.257 RESID 102 (K): CB 32.489 32.489 33.386 -0.897 RESID 102 (K): H 8.291 8.291 8.523 -0.232 RESID 103 (L): N 119.637 119.637 119.590 0.047 RESID 103 (L): HA 4.385 4.385 5.017 -0.632 RESID 103 (L): CA 56.549 56.549 54.310 2.239 RESID 103 (L): CB 43.864 43.864 44.601 -0.737 RESID 103 (L): H 7.642 7.642 8.209 -0.567 RESID 104 (C): N 129.651 129.651 116.576 13.075 RESID 104 (C): HA 4.498 4.498 5.203 -0.705 RESID 104 (C): CA 58.076 58.076 58.477 -0.401 RESID 104 (C): CB 32.301 32.301 28.668 3.633 RESID 104 (C): H 8.638 8.638 8.902 -0.264 RESID 105 (C): N 120.206 120.206 118.126 2.080 RESID 105 (C): HA 4.806 4.806 4.767 0.039 RESID 105 (C): CA 58.271 58.271 56.988 1.283 RESID 105 (C): CB 32.062 32.062 30.108 1.954 RESID 105 (C): H 8.158 8.158 7.963 0.195 RESID 106 (L): N 115.513 115.513 120.976 -5.463 RESID 106 (L): HA 4.054 4.054 4.217 -0.163 RESID 106 (L): CA 56.110 56.110 56.619 -0.509 RESID 106 (L): CB 41.227 41.227 42.278 -1.051 RESID 106 (L): H 8.466 8.466 8.221 0.245 RESID 107 (R): N 122.711 122.711 118.484 4.227 RESID 107 (R): HA 3.993 3.993 4.489 -0.496 RESID 107 (R): CA 58.311 58.311 55.863 2.448 RESID 107 (R): CB 28.965 28.965 28.839 0.126 RESID 107 (R): H 8.131 8.131 8.208 -0.077 RESID 108 (C): N 119.055 119.055 116.453 2.602 RESID 108 (C): HA 4.101 4.101 4.693 -0.592 RESID 108 (C): CA 63.936 63.936 59.344 4.592 RESID 108 (C): CB 30.934 30.934 29.157 1.777 RESID 108 (C): H 8.010 8.010 8.105 -0.095 RESID 109 (I): N 107.315 107.315 117.138 -9.823 RESID 109 (I): HA 4.684 4.684 3.988 0.696 RESID 109 (I): CA 60.483 60.483 63.540 -3.057 RESID 109 (I): CB 38.320 38.320 38.115 0.204 RESID 109 (I): H 7.105 7.105 7.837 -0.732 RESID 110 (Q): N 122.468 122.468 117.547 4.921 RESID 110 (Q): HA 4.268 4.268 4.552 -0.284 RESID 110 (Q): CA 55.981 55.981 55.085 0.896 RESID 110 (Q): CB 29.656 29.656 31.649 -1.993 RESID 110 (Q): H 7.156 7.156 7.559 -0.403 RESID 111 (K): N 124.650 124.650 124.078 0.572 RESID 111 (K): HA 4.246 4.246 4.388 -0.142 RESID 111 (K): CA 56.546 56.546 57.112 -0.566 RESID 111 (K): CB 32.846 32.846 33.374 -0.528 RESID 111 (K): H 8.522 8.522 8.740 -0.218 RESID 112 (N): N 120.972 120.972 115.459 5.513 RESID 112 (N): HA 4.778 4.778 4.833 -0.055 RESID 112 (N): CA 52.902 52.902 52.745 0.158 RESID 112 (N): CB 39.328 39.328 40.498 -1.170 RESID 112 (N): H 8.360 8.360 8.024 0.336 RESID 113 (E): N 121.710 121.710 120.675 1.035 RESID 113 (E): HA 4.248 4.248 4.680 -0.432 RESID 113 (E): CA 58.611 58.611 55.906 2.705 RESID 113 (E): CB 29.590 29.590 29.141 0.449 RESID 113 (E): H 9.023 9.023 8.693 0.330 RESID 114 (T): N 112.186 112.186 115.195 -3.009 RESID 114 (T): HA 4.321 4.321 4.560 -0.239 RESID 114 (T): CA 63.161 63.161 61.135 2.026 RESID 114 (T): CB 69.481 69.481 70.043 -0.562 RESID 114 (T): H 8.112 8.112 8.015 0.097 RESID 115 (N): N 119.112 119.112 118.489 0.623 RESID 115 (N): HA 4.829 4.829 4.746 0.083 RESID 115 (N): CA 53.110 53.110 53.977 -0.867 RESID 115 (N): CB 38.659 38.659 39.001 -0.342 RESID 115 (N): H 8.047 8.047 8.619 -0.572 RESID 116 (N): N 117.175 117.175 118.452 -1.277 RESID 116 (N): HA 4.615 4.615 4.923 -0.308 RESID 116 (N): CA 53.965 53.965 52.763 1.202 RESID 116 (N): CB 38.173 38.173 40.791 -2.618 RESID 116 (N): H 8.364 8.364 8.271 0.093 RESID 117 (G): N 107.294 107.294 108.101 -0.807 RESID 117 (G): CA 45.882 45.882 44.664 1.218 RESID 117 (G): H 8.264 8.264 8.182 0.082 RESID 118 (S): N 115.475 115.475 114.779 0.696 RESID 118 (S): HA 4.586 4.586 4.916 -0.330 RESID 118 (S): CA 57.974 57.974 57.967 0.007 RESID 118 (S): CB 64.479 64.479 65.293 -0.815 RESID 118 (S): H 7.905 7.905 8.392 -0.487 RESID 119 (T): N 111.360 111.360 115.383 -4.023 RESID 119 (T): HA 4.450 4.450 4.672 -0.222 RESID 119 (T): CA 61.215 61.215 60.893 0.322 RESID 119 (T): CB 70.569 70.569 70.985 -0.416 RESID 119 (T): H 8.044 8.044 8.078 -0.034 RESID 120 (C): N 122.708 122.708 122.221 0.487 RESID 120 (C): HA 4.255 4.255 4.415 -0.160 RESID 120 (C): CA 61.469 61.469 59.986 1.483 RESID 120 (C): CB 30.892 30.892 28.268 2.624 RESID 120 (C): H 8.045 8.045 8.306 -0.261 RESID 121 (I): N 132.463 132.463 124.328 8.135 RESID 121 (I): HA 4.025 4.025 3.766 0.259 RESID 121 (I): CA 63.353 63.353 63.266 0.087 RESID 121 (I): CB 38.222 38.222 37.474 0.748 RESID 121 (I): H 8.237 8.237 8.518 -0.281 RESID 122 (C): N 123.931 123.931 118.069 5.862 RESID 122 (C): HA 4.233 4.233 4.170 0.063 RESID 122 (C): CA 60.230 60.230 60.363 -0.133 RESID 122 (C): CB 30.602 30.602 25.925 4.677 RESID 122 (C): H 9.355 9.355 7.543 1.812 RESID 123 (R): N 119.561 119.561 121.404 -1.843 RESID 123 (R): HA 4.150 4.150 4.277 -0.127 RESID 123 (R): CA 53.177 53.177 57.960 -4.783 RESID 123 (R): CB 27.961 27.961 30.329 -2.368 RESID 123 (R): H 7.677 7.677 7.720 -0.043 RESID 124 (V): N 122.794 122.794 121.094 1.700 RESID 124 (V): HA 4.081 4.081 4.121 -0.040 RESID 124 (V): CA 60.647 60.647 60.622 0.025 RESID 124 (V): CB 32.857 32.857 31.533 1.324 RESID 124 (V): H 7.578 7.578 7.426 0.152 RESID 125 (P): HA 4.263 4.263 4.560 -0.297 RESID 125 (P): CA 63.268 63.268 62.341 0.927 RESID 125 (P): CB 32.379 32.379 32.776 -0.397 RESID 126 (R): N 128.350 128.350 120.219 8.131 RESID 126 (R): HA 3.912 3.912 3.996 -0.084 RESID 126 (R): CA 59.653 59.653 59.352 0.301 RESID 126 (R): CB 29.339 29.339 29.485 -0.146 RESID 126 (R): H 9.534 9.534 8.672 0.862 RESID 127 (A): N 119.169 119.169 122.393 -3.224 RESID 127 (A): HA 4.192 4.192 4.154 0.038 RESID 127 (A): CA 55.227 55.227 54.990 0.237 RESID 127 (A): CB 18.363 18.363 17.804 0.559 RESID 127 (A): H 9.263 9.263 8.438 0.825 RESID 128 (Q): N 117.345 117.345 117.769 -0.424 RESID 128 (Q): HA 4.209 4.209 4.114 0.095 RESID 128 (Q): CA 58.506 58.506 58.632 -0.126 RESID 128 (Q): CB 28.220 28.220 28.255 -0.035 RESID 128 (Q): H 7.448 7.448 8.410 -0.962 RESID 129 (L): N 120.561 120.561 120.081 0.480 RESID 129 (L): HA 4.088 4.088 3.945 0.143 RESID 129 (L): CA 57.952 57.952 57.776 0.176 RESID 129 (L): CB 41.817 41.817 41.764 0.053 RESID 129 (L): H 7.622 7.622 7.632 -0.010 RESID 130 (E): N 119.122 119.122 118.725 0.397 RESID 130 (E): HA 3.956 3.956 3.907 0.049 RESID 130 (E): CA 59.353 59.353 59.815 -0.462 RESID 130 (E): CB 29.337 29.337 29.337 0.000 RESID 130 (E): H 8.656 8.656 8.498 0.158 RESID 131 (E): N 121.469 121.469 119.014 2.455 RESID 131 (E): HA 4.163 4.163 4.014 0.149 RESID 131 (E): CA 59.288 59.288 59.451 -0.163 RESID 131 (E): CB 29.422 29.422 29.362 0.060 RESID 131 (E): H 7.922 7.922 7.871 0.051 RESID 132 (E): N 119.241 119.241 119.420 -0.179 RESID 132 (E): HA 3.998 3.998 3.990 0.008 RESID 132 (E): CA 59.327 59.327 59.213 0.114 RESID 132 (E): CB 29.421 29.421 29.427 -0.006 RESID 132 (E): H 8.099 8.099 7.628 0.470 RESID 133 (A): N 121.302 121.302 122.116 -0.814 RESID 133 (A): HA 4.053 4.053 4.021 0.032 RESID 133 (A): CA 54.973 54.973 55.203 -0.230 RESID 133 (A): CB 18.154 18.154 18.077 0.077 RESID 133 (A): H 7.795 7.795 7.633 0.162 RESID 134 (R): N 118.757 118.757 116.861 1.896 RESID 134 (R): HA 4.143 4.143 4.042 0.101 RESID 134 (R): CA 59.438 59.438 58.792 0.646 RESID 134 (R): CB 30.148 30.148 30.067 0.081 RESID 134 (R): H 8.145 8.145 7.882 0.263 RESID 135 (K): N 119.496 119.496 118.337 1.159 RESID 135 (K): HA 4.073 4.073 4.233 -0.160 RESID 135 (K): CA 59.327 59.327 58.274 1.053 RESID 135 (K): CB 32.539 32.539 32.821 -0.282 RESID 135 (K): H 8.036 8.036 7.512 0.524 RESID 136 (K): N 116.645 116.645 116.939 -0.294 RESID 136 (K): HA 4.362 4.362 4.146 0.216 RESID 136 (K): CA 56.575 56.575 57.158 -0.583 RESID 136 (K): CB 33.629 33.629 32.898 0.731 RESID 136 (K): H 7.682 7.682 8.385 -0.703 RESID 137 (G): N 109.349 109.349 107.880 1.469 RESID 137 (G): CA 46.358 46.358 45.307 1.051 RESID 137 (G): H 8.064 8.064 8.181 -0.117 RESID 138 (T): N 112.870 112.870 113.799 -0.929 RESID 138 (T): HA 4.735 4.735 4.623 0.112 RESID 138 (T): CA 59.308 59.308 60.637 -1.329 RESID 138 (T): CB 70.755 70.755 70.618 0.137 RESID 138 (T): H 8.111 8.111 7.893 0.218 RESID 139 (Q): N 118.177 118.177 119.700 -1.523 RESID 139 (Q): HA 4.609 4.609 4.622 -0.013 RESID 139 (Q): CA 54.435 54.435 54.869 -0.434 RESID 139 (Q): CB 30.777 30.777 30.853 -0.076 RESID 139 (Q): H 8.227 8.227 8.461 -0.234 RESID 140 (V): N 123.601 123.601 121.420 2.181 RESID 140 (V): HA 3.790 3.790 4.487 -0.697 RESID 140 (V): CA 63.934 63.934 61.387 2.547 RESID 140 (V): CB 32.154 32.154 33.466 -1.312 RESID 140 (V): H 8.839 8.839 8.244 0.595 RESID 141 (S): HA 4.524 4.524 4.662 -0.138 RESID 141 (S): CA 57.841 57.841 57.973 -0.132 RESID 141 (S): CB 64.174 64.174 63.682 0.492 RESID 142 (F): N 123.726 123.726 125.813 -2.087 RESID 142 (F): HA 4.458 4.458 4.844 -0.386 RESID 142 (F): CA 58.673 58.673 58.073 0.600 RESID 142 (F): CB 40.055 40.055 40.614 -0.559 RESID 142 (F): H 7.534 7.534 8.263 -0.729 RESID 143 (H): N 126.548 126.548 117.761 8.787 RESID 143 (H): HA 4.336 4.336 4.329 0.007 RESID 143 (H): CA 56.837 56.837 55.847 0.990 RESID 143 (H): CB 31.949 31.949 31.799 0.149 RESID 143 (H): H 8.308 8.308 7.300 1.008 RESID 144 (Q): N 115.094 115.094 116.049 -0.955 RESID 144 (Q): HA 4.433 4.433 4.529 -0.096 RESID 144 (Q): CA 54.210 54.210 53.110 1.100 RESID 144 (Q): CB 32.925 32.925 32.029 0.896 RESID 144 (Q): H 7.203 7.203 6.996 0.207 RESID 145 (C): N 123.088 123.088 118.633 4.455 RESID 145 (C): HA 4.961 4.961 5.070 -0.109 RESID 145 (C): CA 57.978 57.978 56.717 1.261 RESID 145 (C): CB 33.555 33.555 29.875 3.680 RESID 145 (C): H 8.668 8.668 8.602 0.066 RESID 146 (V): N 113.265 113.265 117.836 -4.571 RESID 146 (V): HA 4.238 4.238 4.162 0.076 RESID 146 (V): CA 64.001 64.001 65.274 -1.273 RESID 146 (V): CB 32.157 32.157 31.989 0.168 RESID 146 (V): H 8.198 8.198 8.284 -0.086 RESID 147 (H): N 120.556 120.556 118.530 2.026 RESID 147 (H): HA 4.604 4.604 4.381 0.223 RESID 147 (H): CA 58.708 58.708 58.593 0.115 RESID 147 (H): CB 32.204 32.204 29.440 2.764 RESID 147 (H): H 7.151 7.151 8.228 -1.077 RESID 148 (C): N 112.110 112.110 112.333 -0.223 RESID 148 (C): HA 4.889 4.889 4.676 0.213 RESID 148 (C): CA 57.952 57.952 55.651 2.301 RESID 148 (C): CB 32.956 32.956 30.266 2.690 RESID 148 (C): H 7.413 7.413 7.262 0.151 RESID 149 (G): N 112.797 112.797 108.232 4.565 RESID 149 (G): CA 45.327 45.327 44.357 0.970 RESID 149 (G): H 6.949 6.949 8.291 -1.342 RESID 150 (C): N 127.277 127.277 119.852 7.425 RESID 150 (C): HA 3.932 3.932 4.552 -0.620 RESID 150 (C): CA 61.362 61.362 57.201 4.161 RESID 150 (C): CB 30.632 30.632 29.728 0.904 RESID 150 (C): H 8.240 8.240 7.163 1.077 RESID 151 (R): N 125.476 125.476 126.390 -0.914 RESID 151 (R): HA 4.775 4.775 4.326 0.449 RESID 151 (R): CA 56.164 56.164 55.226 0.938 RESID 151 (R): CB 30.354 30.354 29.426 0.928 RESID 151 (R): H 8.492 8.492 8.669 -0.177 RESID 152 (G): N 117.275 117.275 108.288 8.987 RESID 152 (G): CA 45.523 45.523 45.391 0.132 RESID 152 (G): H 9.812 9.812 7.664 2.148 RESID 153 (C): N 126.187 126.187 118.955 7.232 RESID 153 (C): HA 4.842 4.842 4.820 0.022 RESID 153 (C): CA 57.130 57.130 55.830 1.300 RESID 153 (C): CB 31.368 31.368 28.249 3.119 RESID 153 (C): H 8.930 8.930 8.217 0.713 RESID 154 (A): N 125.869 125.869 126.114 -0.245 RESID 154 (A): HA 4.159 4.159 4.936 -0.777 RESID 154 (A): CA 53.187 53.187 51.819 1.369 RESID 154 (A): CB 18.937 18.937 21.585 -2.648 RESID 154 (A): H 8.616 8.616 8.372 0.244 RESID 155 (S): N 116.724 116.724 117.453 -0.729 RESID 155 (S): HA 4.283 4.283 4.581 -0.298 RESID 155 (S): CA 60.136 60.136 59.831 0.305 RESID 155 (S): CB 63.575 63.575 64.315 -0.740 RESID 155 (S): H 9.358 9.358 9.114 0.244 RESID 156 (T): N 111.893 111.893 116.817 -4.924 RESID 156 (T): HA 4.358 4.358 4.580 -0.222 RESID 156 (T): CA 61.264 61.264 62.477 -1.213 RESID 156 (T): CB 69.999 69.999 68.920 1.079 RESID 156 (T): H 7.638 7.638 8.060 -0.422 N HA C CA CB H RESID 1 (S): -0.388 -0.103 ----- 0.661 -1.151 0.572 RESID 2 (P): ----- -0.042 ----- 0.371 -0.061 ----- RESID 3 (R): 0.340 -0.402 ----- 0.645 -1.572 0.002 RESID 4 (I): 3.286 -0.422 ----- -0.014 -1.172 -0.244 RESID 5 (K): 2.192 -0.383 ----- 0.795 -0.427 0.071 RESID 6 (T): 3.802 -0.086 ----- 0.033 0.171 0.021 RESID 7 (R): 2.534 -0.192 ----- 0.102 -1.003 0.394 RESID 8 (R): -0.482 -0.063 ----- -0.585 -0.057 -0.026 RESID 9 (S): -0.601 -0.132 ----- 0.184 0.643 -0.188 RESID 10 (K): 0.411 0.434 ----- -2.017 1.183 -0.362 RESID 11 (P): ----- -0.064 ----- 0.215 -0.528 ----- RESID 12 (A): 1.445 -0.514 ----- 1.210 0.598 0.131 RESID 13 (P): ----- -0.228 ----- 0.229 0.139 ----- RESID 14 (D): -0.636 0.069 ----- -0.752 0.524 -0.449 RESID 15 (G): 5.605 ----- ----- -1.571 ----- 0.260 RESID 16 (F): 0.486 -0.139 ----- 1.229 0.541 -0.158 RESID 17 (E): -3.702 -0.035 ----- -0.122 -0.830 0.905 RESID 18 (K): -1.730 0.101 ----- -0.508 -0.122 -0.477 RESID 19 (I): -0.797 0.047 ----- 1.230 0.930 -0.459 RESID 20 (K): 1.953 -0.097 ----- 1.048 -0.173 0.228 RESID 21 (P): ----- -0.284 ----- 1.671 -0.708 ----- RESID 22 (T): -0.331 -0.200 ----- 0.087 0.207 -0.920 RESID 23 (L): -0.347 0.456 ----- 0.948 -1.498 0.439 RESID 24 (T): 3.551 0.192 ----- -0.249 0.125 1.749 RESID 25 (D): 1.474 0.090 ----- 0.637 -0.186 -0.214 RESID 26 (F): -2.418 0.284 ----- 0.803 0.646 -0.061 RESID 27 (E): 1.281 0.097 ----- -0.146 0.408 0.117 RESID 28 (I): 1.176 -0.014 ----- -0.139 0.125 1.108 RESID 29 (Q): -1.490 0.035 ----- 0.408 0.927 0.531 RESID 30 (L): 0.942 0.053 ----- -0.046 0.342 0.042 RESID 31 (R): 0.763 0.162 ----- -0.745 0.194 -0.316 RESID 32 (D): 0.477 0.119 ----- -0.368 -0.262 0.546 RESID 33 (A): -0.699 0.327 ----- -0.851 0.353 0.532 RESID 34 (Q): -2.454 0.171 ----- -2.148 0.850 -0.686 RESID 35 (K): 2.679 -0.128 ----- -0.465 -0.068 -0.350 RESID 36 (D): -0.505 0.164 ----- -1.816 0.648 -0.106 RESID 37 (K): 4.531 0.376 ----- -1.192 0.082 0.797 RESID 38 (S): 3.592 0.203 ----- 0.199 0.704 0.582 RESID 39 (S): 0.896 0.016 ----- -0.426 0.471 -0.156 RESID 40 (K): -0.850 -0.113 ----- 1.075 0.488 0.111 RESID 41 (L): -4.852 -0.204 ----- -0.422 -1.655 -0.034 RESID 42 (A): -2.580 -0.284 ----- 1.296 0.395 -0.311 RESID 43 (A): 0.472 -0.164 ----- 0.692 -0.451 0.360 RESID 44 (K): -3.027 0.521 ----- -0.413 2.265 -0.496 RESID 45 (S): 3.000 0.052 ----- -0.956 0.026 -0.128 RESID 46 (N): 0.791 0.165 ----- -1.310 0.092 0.002 RESID 47 (E): 0.200 0.378 ----- -0.044 0.119 -0.281 RESID 48 (Q): 0.168 0.252 ----- -0.218 0.482 0.598 RESID 49 (L): 0.194 0.261 ----- -0.454 -0.525 0.183 RESID 50 (W): 2.055 0.108 ----- 0.032 0.673 0.590 RESID 51 (E): -0.278 0.038 ----- 0.572 0.398 0.368 RESID 52 (I): -0.517 -0.038 ----- 0.239 0.336 0.213 RESID 53 (M): 1.479 0.375 ----- -0.392 0.050 0.686 RESID 54 (Q): 2.221 0.259 ----- 0.636 -0.930 0.206 RESID 55 (L): 2.736 0.126 ----- 0.551 0.937 0.158 RESID 56 (H): 0.603 0.120 ----- 0.526 0.885 0.573 RESID 57 (H): 1.817 -0.228 ----- 1.827 -1.404 0.397 RESID 58 (Q): -0.187 0.116 ----- -0.247 0.264 0.958 RESID 59 (R): 2.727 -0.207 ----- 0.519 ----- 0.476 RESID 60 (S): -0.075 0.265 ----- 2.764 0.634 -0.264 RESID 61 (R): 1.912 0.174 ----- -0.785 -1.141 1.040 RESID 62 (Y): 3.235 0.387 ----- -1.026 -0.281 0.334 RESID 63 (I): 0.710 -0.242 ----- 0.057 -0.177 -0.653 RESID 64 (Y): -1.074 0.331 ----- -1.117 1.280 -0.060 RESID 65 (T): -0.166 -0.484 ----- -0.750 0.188 0.095 RESID 66 (L): 1.709 -0.532 ----- 0.353 2.167 0.659 RESID 67 (Y): -4.112 0.267 ----- -0.518 0.847 -0.233 RESID 68 (Y): -2.769 -0.618 ----- 2.208 -0.459 -0.013 RESID 69 (K): -4.071 0.130 ----- -0.128 -1.939 -0.594 RESID 70 (R): -4.226 0.009 ----- -0.774 0.346 0.323 RESID 71 (K): -1.336 0.310 ----- 0.102 -1.546 -1.023 RESID 72 (A): -3.347 -0.032 ----- 0.819 1.786 0.960 RESID 73 (I): -8.779 ----- ----- ----- 1.302 -0.310 RESID 74 (S): 0.268 -0.378 ----- 0.730 0.903 0.365 RESID 75 (K): -5.479 -0.382 ----- -0.118 -0.275 -0.155 RESID 76 (D): -4.189 0.048 ----- -0.420 -0.100 0.288 RESID 77 (L): 0.520 0.057 ----- -0.113 ----- 0.621 RESID 78 (Y): 1.772 -0.202 ----- 2.226 0.569 0.108 RESID 79 (D): -2.460 0.076 ----- -0.630 -0.825 0.577 RESID 80 (W): 0.893 0.054 ----- 0.974 0.605 -0.345 RESID 81 (L): 1.125 1.347 ----- 0.528 0.318 0.741 RESID 82 (I): -0.020 0.105 ----- -0.354 -0.204 0.342 RESID 83 (K): 6.630 -0.238 ----- 2.469 -0.351 0.505 RESID 84 (E): -2.810 -0.533 ----- 0.954 0.642 0.902 RESID 85 (K): -7.090 -0.176 ----- 0.760 -3.072 -0.187 RESID 86 (Y): -2.510 -0.348 ----- 2.443 -1.148 0.309 RESID 87 (A): -5.658 0.360 ----- -1.515 1.263 -0.672 RESID 88 (D): -1.190 -0.389 ----- -0.054 -0.569 -0.774 RESID 89 (K): -1.071 -0.254 ----- -0.099 0.485 -0.290 RESID 90 (L): -0.937 -0.018 ----- -0.882 -0.597 0.157 RESID 91 (L): 2.770 -0.284 ----- -0.754 0.155 -1.275 RESID 92 (I): -2.199 -0.575 ----- -0.430 0.301 -0.541 RESID 93 (A): -5.198 -0.132 ----- -0.735 -0.048 -1.205 RESID 94 (K): -2.939 0.134 ----- -1.701 -0.591 -0.611 RESID 95 (W): 1.870 0.281 ----- -2.298 -0.983 0.064 RESID 96 (R): -3.289 -0.065 ----- -1.512 -0.578 -0.471 RESID 97 (K): 3.807 0.368 ----- -2.411 1.398 0.099 RESID 98 (T): 6.596 -0.312 ----- 3.142 -0.409 0.119 RESID 99 (G): 3.785 ----- ----- 0.128 ----- 0.527 RESID 100 (Y): -1.153 0.118 ----- 1.509 3.276 0.399 RESID 101 (E): -2.128 0.351 ----- 3.134 -0.638 1.914 RESID 102 (K): -4.807 -0.375 ----- -1.257 -0.897 -0.232 RESID 103 (L): 0.047 -0.632 ----- 2.239 -0.737 -0.567 RESID 104 (C): 13.075 -0.705 ----- -0.401 3.633 -0.264 RESID 105 (C): 2.080 0.039 ----- 1.283 1.954 0.195 RESID 106 (L): -5.463 -0.163 ----- -0.509 -1.051 0.245 RESID 107 (R): 4.227 -0.496 ----- 2.448 0.126 -0.077 RESID 108 (C): 2.602 -0.592 ----- 4.592 1.777 -0.095 RESID 109 (I): -9.823 0.696 ----- -3.057 0.204 -0.732 RESID 110 (Q): 4.921 -0.284 ----- 0.896 -1.993 -0.403 RESID 111 (K): 0.572 -0.142 ----- -0.566 -0.528 -0.218 RESID 112 (N): 5.513 -0.055 ----- 0.158 -1.170 0.336 RESID 113 (E): 1.035 -0.432 ----- 2.705 0.449 0.330 RESID 114 (T): -3.009 -0.239 ----- 2.026 -0.562 0.097 RESID 115 (N): 0.623 0.083 ----- -0.867 -0.342 -0.572 RESID 116 (N): -1.277 -0.308 ----- 1.202 -2.618 0.093 RESID 117 (G): -0.807 ----- ----- 1.218 ----- 0.082 RESID 118 (S): 0.696 -0.330 ----- 0.007 -0.815 -0.487 RESID 119 (T): -4.023 -0.222 ----- 0.322 -0.416 -0.034 RESID 120 (C): 0.487 -0.160 ----- 1.483 2.624 -0.261 RESID 121 (I): 8.135 0.259 ----- 0.087 0.748 -0.281 RESID 122 (C): 5.862 0.063 ----- -0.133 4.677 1.812 RESID 123 (R): -1.843 -0.127 ----- -4.783 -2.368 -0.043 RESID 124 (V): 1.700 -0.040 ----- 0.025 1.324 0.152 RESID 125 (P): ----- -0.297 ----- 0.927 -0.397 ----- RESID 126 (R): 8.131 -0.084 ----- 0.301 -0.146 0.862 RESID 127 (A): -3.224 0.038 ----- 0.237 0.559 0.825 RESID 128 (Q): -0.424 0.095 ----- -0.126 -0.035 -0.962 RESID 129 (L): 0.480 0.143 ----- 0.176 0.053 -0.010 RESID 130 (E): 0.397 0.049 ----- -0.462 0.000 0.158 RESID 131 (E): 2.455 0.149 ----- -0.163 0.060 0.051 RESID 132 (E): -0.179 0.008 ----- 0.114 -0.006 0.470 RESID 133 (A): -0.814 0.032 ----- -0.230 0.077 0.162 RESID 134 (R): 1.896 0.101 ----- 0.646 0.081 0.263 RESID 135 (K): 1.159 -0.160 ----- 1.053 -0.282 0.524 RESID 136 (K): -0.294 0.216 ----- -0.583 0.731 -0.703 RESID 137 (G): 1.469 ----- ----- 1.051 ----- -0.117 RESID 138 (T): -0.929 0.112 ----- -1.329 0.137 0.218 RESID 139 (Q): -1.523 -0.013 ----- -0.434 -0.076 -0.234 RESID 140 (V): 2.181 -0.697 ----- 2.547 -1.312 0.595 RESID 141 (S): ----- -0.138 ----- -0.132 0.492 ----- RESID 142 (F): -2.087 -0.386 ----- 0.600 -0.559 -0.729 RESID 143 (H): 8.787 0.007 ----- 0.990 0.149 1.008 RESID 144 (Q): -0.955 -0.096 ----- 1.100 0.896 0.207 RESID 145 (C): 4.455 -0.109 ----- 1.261 3.680 0.066 RESID 146 (V): -4.571 0.076 ----- -1.273 0.168 -0.086 RESID 147 (H): 2.026 0.223 ----- 0.115 2.764 -1.077 RESID 148 (C): -0.223 0.213 ----- 2.301 2.690 0.151 RESID 149 (G): 4.565 ----- ----- 0.970 ----- -1.342 RESID 150 (C): 7.425 -0.620 ----- 4.161 0.904 1.077 RESID 151 (R): -0.914 0.449 ----- 0.938 0.928 -0.177 RESID 152 (G): 8.987 ----- ----- 0.132 ----- 2.148 RESID 153 (C): 7.232 0.022 ----- 1.300 3.119 0.713 RESID 154 (A): -0.245 -0.777 ----- 1.369 -2.648 0.244 RESID 155 (S): -0.729 -0.298 ----- 0.305 -0.740 0.244 RESID 156 (T): -4.924 -0.222 ----- -1.213 1.079 -0.422 DATA CS_STAT_INFO N RMS: 3.428 ppm Count: 150 Average Difference: -0.336 +/- 3.423 ppm DATA CS_STAT_INFO HA RMS: 0.338 ppm Count: 163 Average Difference: 0.032 +/- 0.337 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.292 ppm Count: 156 Average Difference: -0.210 +/- 1.279 ppm DATA CS_STAT_INFO CB RMS: 1.190 ppm Count: 148 Average Difference: -0.151 +/- 1.184 ppm DATA CS_STAT_INFO HN RMS: 0.586 ppm Count: 150 Average Difference: -0.090 +/- 0.581 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 0 (G): CA 43.750 43.750 44.729 -0.979 RESID 1 (S): N 117.201 117.201 118.169 -0.968 RESID 1 (S): HA 4.809 4.809 4.369 0.440 RESID 1 (S): CA 56.525 56.525 58.964 -2.439 RESID 1 (S): CB 63.385 63.385 62.559 0.826 RESID 1 (S): H 8.381 8.381 8.274 0.107 RESID 2 (P): HA 4.468 4.468 4.454 0.014 RESID 2 (P): CA 63.292 63.292 63.142 0.149 RESID 2 (P): CB 32.174 32.174 31.721 0.453 RESID 3 (R): N 121.649 121.649 122.222 -0.573 RESID 3 (R): HA 4.324 4.324 4.734 -0.409 RESID 3 (R): CA 56.226 56.226 55.484 0.742 RESID 3 (R): CB 30.732 30.732 31.617 -0.885 RESID 3 (R): H 8.428 8.428 8.204 0.224 RESID 4 (I): N 122.500 122.500 120.297 2.203 RESID 4 (I): HA 4.181 4.181 4.359 -0.178 RESID 4 (I): CA 60.943 60.943 61.358 -0.415 RESID 4 (I): CB 38.751 38.751 38.451 0.300 RESID 4 (I): H 8.165 8.165 8.488 -0.323 RESID 5 (K): N 126.237 126.237 122.069 4.168 RESID 5 (K): HA 4.402 4.402 4.664 -0.262 RESID 5 (K): CA 56.422 56.422 55.817 0.605 RESID 5 (K): CB 33.130 33.130 33.917 -0.787 RESID 5 (K): H 8.500 8.500 7.880 0.620 RESID 6 (T): N 116.495 116.495 113.937 2.558 RESID 6 (T): HA 4.323 4.323 4.518 -0.195 RESID 6 (T): CA 61.918 61.918 62.049 -0.131 RESID 6 (T): CB 69.963 69.963 68.953 1.010 RESID 6 (T): H 8.194 8.194 8.385 -0.191 RESID 7 (R): N 124.128 124.128 122.810 1.318 RESID 7 (R): HA 4.396 4.396 4.880 -0.484 RESID 7 (R): CA 56.128 56.128 55.581 0.547 RESID 7 (R): CB 30.953 30.953 32.580 -1.627 RESID 7 (R): H 8.458 8.458 8.680 -0.222 RESID 8 (R): N 123.384 123.384 119.621 3.763 RESID 8 (R): HA 4.424 4.424 4.820 -0.396 RESID 8 (R): CA 56.011 56.011 55.310 0.701 RESID 8 (R): CB 31.058 31.058 31.444 -0.386 RESID 8 (R): H 8.526 8.526 8.707 -0.181 RESID 9 (S): N 118.446 118.446 115.330 3.116 RESID 9 (S): HA 4.473 4.473 4.935 -0.462 RESID 9 (S): CA 58.568 58.568 57.445 1.123 RESID 9 (S): CB 63.986 63.986 64.976 -0.990 RESID 9 (S): H 8.450 8.450 8.415 0.035 RESID 10 (K): N 124.117 124.117 122.907 1.210 RESID 10 (K): HA 4.673 4.673 4.768 -0.095 RESID 10 (K): CA 54.412 54.412 54.236 0.176 RESID 10 (K): CB 32.693 32.693 32.832 -0.139 RESID 10 (K): H 8.426 8.426 8.310 0.116 RESID 11 (P): HA 4.360 4.360 4.405 -0.045 RESID 11 (P): CA 62.861 62.861 62.626 0.235 RESID 11 (P): CB 32.106 32.106 32.022 0.084 RESID 12 (A): N 124.420 124.420 120.735 3.685 RESID 12 (A): HA 2.889 2.889 2.801 0.088 RESID 12 (A): CA 49.735 49.735 50.845 -1.110 RESID 12 (A): CB 18.066 18.066 16.562 1.504 RESID 12 (A): H 7.890 7.890 7.781 0.109 RESID 13 (P): HA 4.207 4.207 4.447 -0.240 RESID 13 (P): CA 62.111 62.111 61.631 0.480 RESID 13 (P): CB 32.582 32.582 32.338 0.244 RESID 14 (D): N 119.535 119.535 120.059 -0.524 RESID 14 (D): HA 4.379 4.379 4.287 0.092 RESID 14 (D): CA 56.427 56.427 57.923 -1.496 RESID 14 (D): CB 41.177 41.177 40.121 1.056 RESID 14 (D): H 8.206 8.206 8.677 -0.471 RESID 15 (G): N 113.273 113.273 108.286 4.987 RESID 15 (G): CA 45.146 45.146 46.790 -1.644 RESID 15 (G): H 8.723 8.723 8.496 0.227 RESID 16 (F): N 123.113 123.113 122.800 0.313 RESID 16 (F): HA 4.125 4.125 4.231 -0.106 RESID 16 (F): CA 60.715 60.715 59.471 1.244 RESID 16 (F): CB 39.639 39.639 39.103 0.536 RESID 16 (F): H 8.127 8.127 8.300 -0.173 RESID 17 (E): N 115.695 115.695 119.385 -3.690 RESID 17 (E): HA 3.768 3.768 3.843 -0.075 RESID 17 (E): CA 59.234 59.234 59.385 -0.151 RESID 17 (E): CB 28.495 28.495 29.298 -0.803 RESID 17 (E): H 9.088 9.088 8.041 1.047 RESID 18 (K): N 115.887 115.887 117.436 -1.549 RESID 18 (K): HA 4.165 4.165 4.063 0.102 RESID 18 (K): CA 58.249 58.249 58.707 -0.458 RESID 18 (K): CB 32.725 32.725 32.800 -0.075 RESID 18 (K): H 7.285 7.285 7.814 -0.529 RESID 19 (I): N 110.277 110.277 110.598 -0.321 RESID 19 (I): HA 4.722 4.722 4.691 0.031 RESID 19 (I): CA 61.093 61.093 60.003 1.090 RESID 19 (I): CB 39.139 39.139 38.176 0.963 RESID 19 (I): H 7.031 7.031 7.509 -0.478 RESID 20 (K): N 124.540 124.540 122.467 2.073 RESID 20 (K): HA 3.603 3.603 3.761 -0.158 RESID 20 (K): CA 60.917 60.917 60.472 0.445 RESID 20 (K): CB 30.210 30.210 30.706 -0.496 RESID 20 (K): H 7.666 7.666 7.462 0.204 RESID 21 (P): HA 4.292 4.292 4.512 -0.220 RESID 21 (P): CA 66.990 66.990 65.187 1.803 RESID 21 (P): CB 30.779 30.779 31.489 -0.710 RESID 22 (T): N 114.917 114.917 115.233 -0.316 RESID 22 (T): HA 3.866 3.866 4.056 -0.190 RESID 22 (T): CA 66.575 66.575 67.054 -0.479 RESID 22 (T): CB 68.731 68.731 68.317 0.414 RESID 22 (T): H 7.331 7.331 8.371 -1.040 RESID 23 (L): N 120.152 120.152 120.531 -0.379 RESID 23 (L): HA 4.397 4.397 4.000 0.397 RESID 23 (L): CA 58.740 58.740 57.627 1.113 RESID 23 (L): CB 40.489 40.489 42.032 -1.543 RESID 23 (L): H 7.991 7.991 7.605 0.386 RESID 24 (T): N 119.365 119.365 115.664 3.701 RESID 24 (T): HA 4.095 4.095 3.891 0.204 RESID 24 (T): CA 66.834 66.834 67.257 -0.423 RESID 24 (T): CB 68.614 68.614 68.409 0.205 RESID 24 (T): H 9.175 9.175 7.661 1.514 RESID 25 (D): N 122.865 122.865 121.427 1.438 RESID 25 (D): HA 4.483 4.483 4.353 0.130 RESID 25 (D): CA 58.158 58.158 57.146 1.012 RESID 25 (D): CB 40.329 40.329 40.733 -0.404 RESID 25 (D): H 7.714 7.714 7.776 -0.062 RESID 26 (F): N 116.182 116.182 118.298 -2.116 RESID 26 (F): HA 4.457 4.457 4.122 0.335 RESID 26 (F): CA 62.531 62.531 62.102 0.429 RESID 26 (F): CB 39.468 39.468 38.836 0.632 RESID 26 (F): H 7.816 7.816 7.883 -0.067 RESID 27 (E): N 120.107 120.107 119.390 0.717 RESID 27 (E): HA 4.113 4.113 4.003 0.110 RESID 27 (E): CA 59.852 59.852 59.805 0.047 RESID 27 (E): CB 29.692 29.692 29.221 0.471 RESID 27 (E): H 8.068 8.068 7.850 0.218 RESID 28 (I): N 121.494 121.494 119.563 1.931 RESID 28 (I): HA 3.718 3.718 3.711 0.007 RESID 28 (I): CA 65.002 65.002 65.339 -0.337 RESID 28 (I): CB 38.023 38.023 37.873 0.150 RESID 28 (I): H 8.531 8.531 7.384 1.147 RESID 29 (Q): N 118.941 118.941 119.810 -0.869 RESID 29 (Q): HA 4.180 4.180 4.007 0.173 RESID 29 (Q): CA 59.507 59.507 59.201 0.306 RESID 29 (Q): CB 29.783 29.783 28.816 0.967 RESID 29 (Q): H 8.117 8.117 7.393 0.724 RESID 30 (L): N 121.724 121.724 120.933 0.791 RESID 30 (L): HA 4.032 4.032 3.994 0.038 RESID 30 (L): CA 58.333 58.333 58.557 -0.224 RESID 30 (L): CB 42.339 42.339 42.008 0.331 RESID 30 (L): H 8.677 8.677 8.728 -0.051 RESID 31 (R): N 120.629 120.629 118.896 1.733 RESID 31 (R): HA 4.105 4.105 3.975 0.130 RESID 31 (R): CA 59.340 59.340 59.918 -0.578 RESID 31 (R): CB 30.044 30.044 29.740 0.304 RESID 31 (R): H 8.227 8.227 8.544 -0.317 RESID 32 (D): N 120.233 120.233 119.670 0.563 RESID 32 (D): HA 4.484 4.484 4.423 0.061 RESID 32 (D): CA 57.199 57.199 57.501 -0.302 RESID 32 (D): CB 40.202 40.202 40.313 -0.111 RESID 32 (D): H 8.407 8.407 7.695 0.712 RESID 33 (A): N 121.939 121.939 122.661 -0.722 RESID 33 (A): HA 4.321 4.321 3.923 0.398 RESID 33 (A): CA 54.207 54.207 55.060 -0.853 RESID 33 (A): CB 18.738 18.738 18.581 0.157 RESID 33 (A): H 8.057 8.057 7.387 0.670 RESID 34 (Q): N 114.736 114.736 117.492 -2.756 RESID 34 (Q): HA 4.248 4.248 4.020 0.228 RESID 34 (Q): CA 56.567 56.567 58.733 -2.166 RESID 34 (Q): CB 29.743 29.743 28.714 1.029 RESID 34 (Q): H 7.746 7.746 8.518 -0.772 RESID 35 (K): N 120.534 120.534 117.122 3.412 RESID 35 (K): HA 4.232 4.232 4.227 0.005 RESID 35 (K): CA 57.427 57.427 57.491 -0.064 RESID 35 (K): CB 32.887 32.887 32.335 0.552 RESID 35 (K): H 7.570 7.570 7.794 -0.224 RESID 36 (D): N 120.943 120.943 121.072 -0.129 RESID 36 (D): HA 4.595 4.595 4.329 0.266 RESID 36 (D): CA 54.983 54.983 57.462 -2.479 RESID 36 (D): CB 41.129 41.129 40.509 0.620 RESID 36 (D): H 8.375 8.375 7.970 0.405 RESID 37 (K): N 122.598 122.598 118.558 4.040 RESID 37 (K): HA 4.365 4.365 4.028 0.337 RESID 37 (K): CA 56.725 56.725 58.144 -1.419 RESID 37 (K): CB 32.823 32.823 32.551 0.272 RESID 37 (K): H 8.446 8.446 7.474 0.972 RESID 38 (S): N 115.849 115.849 115.291 0.558 RESID 38 (S): HA 4.423 4.423 4.321 0.102 RESID 38 (S): CA 59.193 59.193 59.296 -0.103 RESID 38 (S): CB 63.744 63.744 63.761 -0.017 RESID 38 (S): H 8.392 8.392 7.797 0.595 RESID 39 (S): N 117.258 117.258 115.714 1.544 RESID 39 (S): HA 4.445 4.445 4.609 -0.164 RESID 39 (S): CA 58.933 58.933 57.742 1.191 RESID 39 (S): CB 63.711 63.711 64.115 -0.404 RESID 39 (S): H 8.283 8.283 8.147 0.136 RESID 40 (K): N 122.427 122.427 121.396 1.031 RESID 40 (K): HA 4.321 4.321 4.068 0.253 RESID 40 (K): CA 56.847 56.847 57.444 -0.597 RESID 40 (K): CB 32.764 32.764 31.690 1.074 RESID 40 (K): H 8.263 8.263 8.640 -0.377 RESID 41 (L): N 121.281 121.281 119.231 2.050 RESID 41 (L): HA 4.308 4.308 4.424 -0.116 RESID 41 (L): CA 55.335 55.335 55.956 -0.621 RESID 41 (L): CB 42.212 42.212 43.401 -1.190 RESID 41 (L): H 8.068 8.068 8.147 -0.079 RESID 42 (A): N 123.964 123.964 120.792 3.172 RESID 42 (A): HA 4.274 4.274 4.486 -0.212 RESID 42 (A): CA 52.851 52.851 51.871 0.980 RESID 42 (A): CB 19.135 19.135 20.527 -1.392 RESID 42 (A): H 8.111 8.111 7.964 0.147 RESID 43 (A): N 122.146 122.146 121.684 0.462 RESID 43 (A): HA 4.297 4.297 4.546 -0.249 RESID 43 (A): CA 52.727 52.727 51.557 1.170 RESID 43 (A): CB 19.318 19.318 20.073 -0.755 RESID 43 (A): H 8.101 8.101 8.055 0.046 RESID 44 (K): N 119.454 119.454 118.767 0.687 RESID 44 (K): HA 4.349 4.349 3.980 0.369 RESID 44 (K): CA 56.267 56.267 56.584 -0.317 RESID 44 (K): CB 32.825 32.825 31.745 1.080 RESID 44 (K): H 8.198 8.198 8.374 -0.176 RESID 45 (S): N 116.660 116.660 117.137 -0.477 RESID 45 (S): HA 4.368 4.368 4.266 0.102 RESID 45 (S): CA 58.477 58.477 59.393 -0.916 RESID 45 (S): CB 64.063 64.063 63.831 0.233 RESID 45 (S): H 8.251 8.251 8.337 -0.086 RESID 46 (N): N 120.516 120.516 119.268 1.248 RESID 46 (N): HA 4.361 4.361 4.265 0.096 RESID 46 (N): CA 54.657 54.657 55.709 -1.052 RESID 46 (N): CB 37.649 37.649 38.068 -0.419 RESID 46 (N): H 8.498 8.498 8.505 -0.007 RESID 47 (E): N 117.964 117.964 116.589 1.375 RESID 47 (E): HA 3.350 3.350 3.209 0.141 RESID 47 (E): CA 59.213 59.213 59.119 0.094 RESID 47 (E): CB 28.998 28.998 29.129 -0.131 RESID 47 (E): H 8.016 8.016 8.256 -0.240 RESID 48 (Q): N 119.468 119.468 119.234 0.234 RESID 48 (Q): HA 4.250 4.250 4.064 0.186 RESID 48 (Q): CA 58.529 58.529 58.417 0.112 RESID 48 (Q): CB 28.902 28.902 28.003 0.899 RESID 48 (Q): H 7.892 7.892 7.747 0.145 RESID 49 (L): N 120.145 120.145 120.054 0.091 RESID 49 (L): HA 4.232 4.232 3.958 0.274 RESID 49 (L): CA 57.479 57.479 57.620 -0.141 RESID 49 (L): CB 41.391 41.391 41.669 -0.279 RESID 49 (L): H 7.699 7.699 7.829 -0.130 RESID 50 (W): N 119.596 119.596 117.476 2.120 RESID 50 (W): HA 4.520 4.520 4.518 0.002 RESID 50 (W): CA 58.353 58.353 57.454 0.899 RESID 50 (W): CB 28.880 28.880 27.993 0.887 RESID 50 (W): H 8.385 8.385 7.549 0.836 RESID 51 (E): N 119.362 119.362 119.329 0.033 RESID 51 (E): HA 4.145 4.145 4.156 -0.011 RESID 51 (E): CA 60.035 60.035 59.405 0.630 RESID 51 (E): CB 29.675 29.675 28.998 0.677 RESID 51 (E): H 8.223 8.223 7.842 0.381 RESID 52 (I): N 119.018 119.018 119.874 -0.856 RESID 52 (I): HA 3.673 3.673 3.695 -0.022 RESID 52 (I): CA 65.511 65.511 65.385 0.126 RESID 52 (I): CB 38.532 38.532 38.114 0.418 RESID 52 (I): H 7.801 7.801 7.717 0.084 RESID 53 (M): N 118.133 118.133 116.784 1.349 RESID 53 (M): HA 4.452 4.452 4.109 0.343 RESID 53 (M): CA 58.216 58.216 58.591 -0.375 RESID 53 (M): CB 31.838 31.838 31.912 -0.074 RESID 53 (M): H 8.411 8.411 7.540 0.871 RESID 54 (Q): N 120.855 120.855 118.870 1.985 RESID 54 (Q): HA 4.333 4.333 4.043 0.290 RESID 54 (Q): CA 59.004 59.004 58.758 0.246 RESID 54 (Q): CB 27.824 27.824 28.834 -1.010 RESID 54 (Q): H 8.860 8.860 8.450 0.410 RESID 55 (L): N 122.788 122.788 119.677 3.111 RESID 55 (L): HA 4.302 4.302 4.150 0.152 RESID 55 (L): CA 58.685 58.685 57.947 0.739 RESID 55 (L): CB 42.695 42.695 41.803 0.892 RESID 55 (L): H 8.298 8.298 8.223 0.075 RESID 56 (H): N 118.426 118.426 117.990 0.436 RESID 56 (H): HA 4.317 4.317 4.216 0.101 RESID 56 (H): CA 60.732 60.732 60.332 0.400 RESID 56 (H): CB 30.530 30.530 29.783 0.747 RESID 56 (H): H 8.416 8.416 7.783 0.633 RESID 57 (H): N 121.197 121.197 119.188 2.009 RESID 57 (H): HA 4.318 4.318 4.562 -0.244 RESID 57 (H): CA 60.739 60.739 58.883 1.856 RESID 57 (H): CB 28.726 28.726 30.154 -1.428 RESID 57 (H): H 8.608 8.608 8.313 0.295 RESID 58 (Q): N 118.739 118.739 118.706 0.033 RESID 58 (Q): HA 4.202 4.202 4.163 0.039 RESID 58 (Q): CA 59.507 59.507 59.349 0.158 RESID 58 (Q): CB 29.111 29.111 28.626 0.485 RESID 58 (Q): H 9.206 9.206 8.220 0.986 RESID 59 (R): N 122.498 122.498 119.969 2.529 RESID 59 (R): HA 3.437 3.437 3.703 -0.266 RESID 59 (R): CA 60.361 60.361 59.849 0.512 RESID 59 (R): H 8.623 8.623 8.064 0.559 RESID 60 (S): N 114.930 114.930 115.456 -0.526 RESID 60 (S): HA 4.515 4.515 4.328 0.187 RESID 60 (S): CA 64.832 64.832 62.171 2.661 RESID 60 (S): CB 63.583 63.583 63.358 0.225 RESID 60 (S): H 7.993 7.993 8.411 -0.418 RESID 61 (R): N 124.417 124.417 122.717 1.700 RESID 61 (R): HA 4.204 4.204 4.103 0.101 RESID 61 (R): CA 58.852 58.852 58.776 0.076 RESID 61 (R): CB 29.077 29.077 29.627 -0.550 RESID 61 (R): H 9.569 9.569 8.353 1.216 RESID 62 (Y): N 124.484 124.484 121.034 3.450 RESID 62 (Y): HA 4.676 4.676 4.314 0.362 RESID 62 (Y): CA 61.006 61.006 62.160 -1.154 RESID 62 (Y): CB 38.392 38.392 38.711 -0.319 RESID 62 (Y): H 8.622 8.622 8.205 0.417 RESID 63 (I): N 119.789 119.789 119.104 0.685 RESID 63 (I): HA 3.492 3.492 3.742 -0.250 RESID 63 (I): CA 65.693 65.693 65.638 0.055 RESID 63 (I): CB 38.023 38.023 38.197 -0.174 RESID 63 (I): H 7.588 7.588 8.443 -0.855 RESID 64 (Y): N 120.485 120.485 121.225 -0.740 RESID 64 (Y): HA 4.577 4.577 4.280 0.297 RESID 64 (Y): CA 61.759 61.759 62.502 -0.743 RESID 64 (Y): CB 39.772 39.772 38.769 1.003 RESID 64 (Y): H 9.166 9.166 9.208 -0.042 RESID 65 (T): N 117.072 117.072 117.150 -0.078 RESID 65 (T): HA 3.562 3.562 4.032 -0.470 RESID 65 (T): CA 67.016 67.016 67.751 -0.735 RESID 65 (T): CB 68.711 68.711 68.904 -0.193 RESID 65 (T): H 8.987 8.987 8.913 0.074 RESID 66 (L): N 122.107 122.107 120.538 1.569 RESID 66 (L): HA 3.782 3.782 4.259 -0.477 RESID 66 (L): CA 58.476 58.476 58.157 0.319 RESID 66 (L): CB 43.183 43.183 40.876 2.307 RESID 66 (L): H 8.286 8.286 7.740 0.546 RESID 67 (Y): N 115.264 115.264 119.378 -4.114 RESID 67 (Y): HA 4.344 4.344 4.075 0.269 RESID 67 (Y): CA 60.830 60.830 61.336 -0.506 RESID 67 (Y): CB 40.376 40.376 39.595 0.781 RESID 67 (Y): H 7.983 7.983 8.244 -0.261 RESID 68 (Y): N 113.945 113.945 116.404 -2.459 RESID 68 (Y): HA 3.699 3.699 4.236 -0.537 RESID 68 (Y): CA 62.030 62.030 59.734 2.296 RESID 68 (Y): CB 38.046 38.046 38.244 -0.198 RESID 68 (Y): H 8.297 8.297 8.276 0.021 RESID 69 (K): N 114.346 114.346 118.339 -3.993 RESID 69 (K): HA 4.564 4.564 4.379 0.185 RESID 69 (K): CA 56.821 56.821 56.816 0.005 RESID 69 (K): CB 31.980 31.980 33.627 -1.647 RESID 69 (K): H 7.084 7.084 7.610 -0.526 RESID 70 (R): N 114.676 114.676 119.903 -5.227 RESID 70 (R): HA 4.251 4.251 4.164 0.087 RESID 70 (R): CA 56.314 56.314 57.007 -0.693 RESID 70 (R): CB 31.128 31.128 30.549 0.580 RESID 70 (R): H 8.178 8.178 8.274 -0.096 RESID 71 (K): N 115.371 115.371 115.554 -0.183 RESID 71 (K): HA 4.036 4.036 3.788 0.248 RESID 71 (K): CA 57.121 57.121 57.239 -0.118 RESID 71 (K): CB 28.897 28.897 30.344 -1.447 RESID 71 (K): H 6.843 6.843 7.780 -0.937 RESID 72 (A): N 117.701 117.701 120.898 -3.197 RESID 72 (A): HA 4.395 4.395 4.473 -0.078 RESID 72 (A): CA 52.597 52.597 51.989 0.608 RESID 72 (A): CB 21.560 21.560 19.934 1.626 RESID 72 (A): H 8.560 8.560 7.699 0.861 RESID 73 (I): N 107.605 107.605 117.468 -9.863 RESID 73 (I): CB 42.724 42.724 41.570 1.154 RESID 73 (I): H 7.074 7.074 7.351 -0.277 RESID 74 (S): N 118.425 118.425 118.577 -0.152 RESID 74 (S): HA 4.484 4.484 4.886 -0.402 RESID 74 (S): CA 57.082 57.082 56.957 0.125 RESID 74 (S): CB 65.396 65.396 65.846 -0.450 RESID 74 (S): H 8.797 8.797 8.357 0.440 RESID 75 (K): N 121.891 121.891 124.399 -2.508 RESID 75 (K): HA 3.851 3.851 4.206 -0.355 RESID 75 (K): CA 59.624 59.624 59.957 -0.333 RESID 75 (K): CB 32.368 32.368 32.453 -0.085 RESID 75 (K): H 9.024 9.024 9.159 -0.135 RESID 76 (D): N 115.908 115.908 119.759 -3.851 RESID 76 (D): HA 4.423 4.423 4.393 0.030 RESID 76 (D): CA 57.362 57.362 57.607 -0.245 RESID 76 (D): CB 40.391 40.391 40.679 -0.288 RESID 76 (D): H 8.161 8.161 7.775 0.386 RESID 77 (L): N 121.705 121.705 121.291 0.414 RESID 77 (L): HA 4.180 4.180 4.089 0.091 RESID 77 (L): CA 57.818 57.818 57.902 -0.084 RESID 77 (L): H 8.345 8.345 7.547 0.798 RESID 78 (Y): N 121.511 121.511 119.750 1.761 RESID 78 (Y): HA 3.789 3.789 3.976 -0.187 RESID 78 (Y): CA 62.857 62.857 60.488 2.369 RESID 78 (Y): CB 38.369 38.369 37.750 0.619 RESID 78 (Y): H 8.598 8.598 8.578 0.020 RESID 79 (D): N 117.189 117.189 119.857 -2.668 RESID 79 (D): HA 4.066 4.066 3.985 0.081 RESID 79 (D): CA 57.219 57.219 57.648 -0.429 RESID 79 (D): CB 40.003 40.003 40.695 -0.692 RESID 79 (D): H 9.106 9.106 8.624 0.482 RESID 80 (W): N 123.400 123.400 121.522 1.878 RESID 80 (W): HA 4.160 4.160 4.136 0.024 RESID 80 (W): CA 62.368 62.368 61.464 0.904 RESID 80 (W): CB 29.969 29.969 29.395 0.574 RESID 80 (W): H 7.931 7.931 8.394 -0.463 RESID 81 (L): N 119.674 119.674 118.768 0.906 RESID 81 (L): HA 3.971 3.971 2.753 1.218 RESID 81 (L): CA 58.294 58.294 57.596 0.698 RESID 81 (L): CB 41.818 41.818 41.581 0.237 RESID 81 (L): H 8.814 8.814 7.688 1.126 RESID 82 (I): N 118.746 118.746 118.792 -0.046 RESID 82 (I): HA 3.861 3.861 3.735 0.126 RESID 82 (I): CA 62.734 62.734 62.937 -0.203 RESID 82 (I): CB 36.236 36.236 36.377 -0.141 RESID 82 (I): H 7.886 7.886 7.603 0.283 RESID 83 (K): N 124.819 124.819 118.911 5.908 RESID 83 (K): HA 3.911 3.911 4.112 -0.201 RESID 83 (K): CA 59.643 59.643 57.790 1.853 RESID 83 (K): CB 32.027 32.027 32.890 -0.863 RESID 83 (K): H 8.224 8.224 7.614 0.610 RESID 84 (E): N 115.404 115.404 118.120 -2.716 RESID 84 (E): HA 3.841 3.841 4.295 -0.454 RESID 84 (E): CA 55.582 55.582 54.939 0.643 RESID 84 (E): CB 29.459 29.459 28.709 0.750 RESID 84 (E): H 8.138 8.138 7.195 0.943 RESID 85 (K): N 111.563 111.563 118.739 -7.176 RESID 85 (K): HA 3.820 3.820 4.018 -0.198 RESID 85 (K): CA 57.890 57.890 57.152 0.738 RESID 85 (K): CB 28.005 28.005 30.217 -2.212 RESID 85 (K): H 7.719 7.719 7.819 -0.100 RESID 86 (Y): N 116.916 116.916 118.720 -1.804 RESID 86 (Y): HA 4.137 4.137 4.407 -0.270 RESID 86 (Y): CA 61.228 61.228 58.929 2.299 RESID 86 (Y): CB 39.535 39.535 40.774 -1.239 RESID 86 (Y): H 8.521 8.521 7.886 0.635 RESID 87 (A): N 113.715 113.715 118.933 -5.218 RESID 87 (A): HA 4.738 4.738 4.353 0.385 RESID 87 (A): CA 49.121 49.121 50.664 -1.543 RESID 87 (A): CB 23.295 23.295 21.424 1.871 RESID 87 (A): H 6.959 6.959 7.581 -0.622 RESID 88 (D): N 119.344 119.344 119.521 -0.177 RESID 88 (D): HA 4.544 4.544 4.960 -0.416 RESID 88 (D): CA 52.714 52.714 53.372 -0.658 RESID 88 (D): CB 41.845 41.845 42.335 -0.490 RESID 88 (D): H 7.870 7.870 8.747 -0.877 RESID 89 (K): N 125.312 125.312 126.257 -0.945 RESID 89 (K): HA 3.834 3.834 4.099 -0.265 RESID 89 (K): CA 59.409 59.409 59.895 -0.486 RESID 89 (K): CB 32.848 32.848 32.582 0.266 RESID 89 (K): H 8.467 8.467 8.751 -0.284 RESID 90 (L): N 119.899 119.899 119.911 -0.012 RESID 90 (L): HA 4.023 4.023 4.026 -0.003 RESID 90 (L): CA 57.049 57.049 57.979 -0.930 RESID 90 (L): CB 41.099 41.099 41.673 -0.574 RESID 90 (L): H 8.076 8.076 7.920 0.156 RESID 91 (L): N 123.148 123.148 120.113 3.035 RESID 91 (L): HA 3.498 3.498 3.772 -0.274 RESID 91 (L): CA 56.971 56.971 57.667 -0.696 RESID 91 (L): CB 41.823 41.823 41.711 0.112 RESID 91 (L): H 7.120 7.120 7.435 -0.315 RESID 92 (I): N 116.780 116.780 118.661 -1.881 RESID 92 (I): HA 3.265 3.265 3.932 -0.667 RESID 92 (I): CA 65.178 65.178 65.385 -0.206 RESID 92 (I): CB 38.209 38.209 37.840 0.369 RESID 92 (I): H 7.384 7.384 8.300 -0.916 RESID 93 (A): N 117.061 117.061 122.324 -5.263 RESID 93 (A): HA 3.930 3.930 4.058 -0.128 RESID 93 (A): CA 54.839 54.839 55.370 -0.531 RESID 93 (A): CB 18.125 18.125 18.157 -0.032 RESID 93 (A): H 7.437 7.437 8.479 -1.042 RESID 94 (K): N 116.036 116.036 118.814 -2.778 RESID 94 (K): HA 3.803 3.803 3.704 0.099 RESID 94 (K): CA 56.945 56.945 59.170 -2.225 RESID 94 (K): CB 31.047 31.047 31.855 -0.808 RESID 94 (K): H 7.012 7.012 7.617 -0.605 RESID 95 (W): N 118.700 118.700 116.141 2.559 RESID 95 (W): HA 4.814 4.814 4.552 0.262 RESID 95 (W): CA 57.136 57.136 59.114 -1.978 RESID 95 (W): CB 28.171 28.171 29.057 -0.886 RESID 95 (W): H 7.611 7.611 7.687 -0.076 RESID 96 (R): N 113.031 113.031 117.187 -4.156 RESID 96 (R): HA 4.233 4.233 4.367 -0.134 RESID 96 (R): CA 56.234 56.234 57.170 -0.936 RESID 96 (R): CB 30.245 30.245 30.632 -0.387 RESID 96 (R): H 7.066 7.066 7.569 -0.503 RESID 97 (K): N 123.252 123.252 120.333 2.919 RESID 97 (K): HA 4.634 4.634 4.229 0.405 RESID 97 (K): CA 54.937 54.937 57.654 -2.716 RESID 97 (K): CB 34.166 34.166 33.057 1.109 RESID 97 (K): H 8.467 8.467 7.859 0.608 RESID 98 (T): N 119.993 119.993 114.072 5.921 RESID 98 (T): HA 4.224 4.224 4.464 -0.240 RESID 98 (T): CA 64.670 64.670 61.754 2.916 RESID 98 (T): CB 69.200 69.200 69.551 -0.351 RESID 98 (T): H 8.329 8.329 8.082 0.247 RESID 99 (G): N 116.645 116.645 113.892 2.753 RESID 99 (G): CA 45.047 45.047 44.880 0.167 RESID 99 (G): H 9.273 9.273 8.685 0.588 RESID 100 (Y): N 120.784 120.784 122.230 -1.446 RESID 100 (Y): HA 4.704 4.704 4.623 0.081 RESID 100 (Y): CA 57.697 57.697 56.716 0.981 RESID 100 (Y): CB 39.413 39.413 36.057 3.356 RESID 100 (Y): H 8.457 8.457 8.138 0.319 RESID 101 (E): N 119.482 119.482 121.092 -1.610 RESID 101 (E): HA 4.601 4.601 4.448 0.153 RESID 101 (E): CA 61.207 61.207 57.778 3.429 RESID 101 (E): CB 29.648 29.648 30.395 -0.747 RESID 101 (E): H 9.836 9.836 7.900 1.936 RESID 102 (K): N 115.179 115.179 120.428 -5.249 RESID 102 (K): HA 4.295 4.295 4.632 -0.337 RESID 102 (K): CA 54.207 54.207 55.589 -1.381 RESID 102 (K): CB 32.489 32.489 32.517 -0.028 RESID 102 (K): H 8.291 8.291 8.271 0.020 RESID 103 (L): N 119.637 119.637 117.470 2.167 RESID 103 (L): HA 4.385 4.385 4.959 -0.574 RESID 103 (L): CA 56.549 56.549 53.825 2.724 RESID 103 (L): CB 43.864 43.864 44.428 -0.564 RESID 103 (L): H 7.642 7.642 7.714 -0.072 RESID 104 (C): N 129.651 129.651 116.797 12.854 RESID 104 (C): HA 4.498 4.498 4.953 -0.455 RESID 104 (C): CA 58.076 58.076 58.462 -0.386 RESID 104 (C): CB 32.301 32.301 28.180 4.121 RESID 104 (C): H 8.638 8.638 8.819 -0.181 RESID 105 (C): N 120.206 120.206 117.973 2.233 RESID 105 (C): HA 4.806 4.806 4.833 -0.027 RESID 105 (C): CA 58.271 58.271 56.961 1.310 RESID 105 (C): CB 32.062 32.062 30.228 1.834 RESID 105 (C): H 8.158 8.158 7.926 0.232 RESID 106 (L): N 115.513 115.513 120.839 -5.326 RESID 106 (L): HA 4.054 4.054 4.265 -0.211 RESID 106 (L): CA 56.110 56.110 56.825 -0.715 RESID 106 (L): CB 41.227 41.227 42.306 -1.079 RESID 106 (L): H 8.466 8.466 8.313 0.153 RESID 107 (R): N 122.711 122.711 118.667 4.044 RESID 107 (R): HA 3.993 3.993 4.312 -0.319 RESID 107 (R): CA 58.311 58.311 56.178 2.133 RESID 107 (R): CB 28.965 28.965 28.849 0.116 RESID 107 (R): H 8.131 8.131 8.183 -0.052 RESID 108 (C): N 119.055 119.055 118.055 1.000 RESID 108 (C): HA 4.101 4.101 4.740 -0.639 RESID 108 (C): CA 63.936 63.936 57.386 6.550 RESID 108 (C): CB 30.934 30.934 27.098 3.836 RESID 108 (C): H 8.010 8.010 7.900 0.110 RESID 109 (I): N 107.315 107.315 113.124 -5.809 RESID 109 (I): HA 4.684 4.684 4.448 0.236 RESID 109 (I): CA 60.483 60.483 61.087 -0.604 RESID 109 (I): CB 38.320 38.320 38.853 -0.533 RESID 109 (I): H 7.105 7.105 7.503 -0.398 RESID 110 (Q): N 122.468 122.468 121.578 0.890 RESID 110 (Q): HA 4.268 4.268 4.500 -0.232 RESID 110 (Q): CA 55.981 55.981 54.850 1.131 RESID 110 (Q): CB 29.656 29.656 29.320 0.336 RESID 110 (Q): H 7.156 7.156 8.266 -1.110 RESID 111 (K): N 124.650 124.650 125.400 -0.750 RESID 111 (K): HA 4.246 4.246 4.768 -0.522 RESID 111 (K): CA 56.546 56.546 55.283 1.263 RESID 111 (K): CB 32.846 32.846 34.620 -1.774 RESID 111 (K): H 8.522 8.522 8.264 0.258 RESID 112 (N): N 120.972 120.972 118.032 2.940 RESID 112 (N): HA 4.778 4.778 4.949 -0.171 RESID 112 (N): CA 52.902 52.902 52.958 -0.056 RESID 112 (N): CB 39.328 39.328 40.381 -1.053 RESID 112 (N): H 8.360 8.360 8.539 -0.179 RESID 113 (E): N 121.710 121.710 120.341 1.369 RESID 113 (E): HA 4.248 4.248 4.661 -0.413 RESID 113 (E): CA 58.611 58.611 55.936 2.675 RESID 113 (E): CB 29.590 29.590 29.956 -0.366 RESID 113 (E): H 9.023 9.023 8.828 0.195 RESID 114 (T): N 112.186 112.186 113.128 -0.942 RESID 114 (T): HA 4.321 4.321 4.411 -0.090 RESID 114 (T): CA 63.161 63.161 62.262 0.899 RESID 114 (T): CB 69.481 69.481 69.284 0.198 RESID 114 (T): H 8.112 8.112 7.997 0.115 RESID 115 (N): N 119.112 119.112 118.921 0.191 RESID 115 (N): HA 4.829 4.829 5.013 -0.184 RESID 115 (N): CA 53.110 53.110 52.330 0.780 RESID 115 (N): CB 38.659 38.659 39.494 -0.835 RESID 115 (N): H 8.047 8.047 7.928 0.119 RESID 116 (N): N 117.175 117.175 118.338 -1.163 RESID 116 (N): HA 4.615 4.615 4.865 -0.250 RESID 116 (N): CA 53.965 53.965 52.753 1.212 RESID 116 (N): CB 38.173 38.173 38.562 -0.389 RESID 116 (N): H 8.364 8.364 8.609 -0.245 RESID 117 (G): N 107.294 107.294 109.678 -2.384 RESID 117 (G): CA 45.882 45.882 45.113 0.769 RESID 117 (G): H 8.264 8.264 8.312 -0.048 RESID 118 (S): N 115.475 115.475 116.820 -1.345 RESID 118 (S): HA 4.586 4.586 4.701 -0.115 RESID 118 (S): CA 57.974 57.974 57.879 0.095 RESID 118 (S): CB 64.479 64.479 63.789 0.690 RESID 118 (S): H 7.905 7.905 8.540 -0.635 RESID 119 (T): N 111.360 111.360 117.362 -6.002 RESID 119 (T): HA 4.450 4.450 4.630 -0.180 RESID 119 (T): CA 61.215 61.215 61.011 0.204 RESID 119 (T): CB 70.569 70.569 71.452 -0.883 RESID 119 (T): H 8.044 8.044 7.923 0.121 RESID 120 (C): N 122.708 122.708 120.800 1.908 RESID 120 (C): HA 4.255 4.255 4.750 -0.495 RESID 120 (C): CA 61.469 61.469 57.573 3.896 RESID 120 (C): CB 30.892 30.892 29.334 1.558 RESID 120 (C): H 8.045 8.045 8.528 -0.483 RESID 121 (I): N 132.463 132.463 123.800 8.663 RESID 121 (I): HA 4.025 4.025 3.888 0.137 RESID 121 (I): CA 63.353 63.353 62.959 0.394 RESID 121 (I): CB 38.222 38.222 37.774 0.448 RESID 121 (I): H 8.237 8.237 8.447 -0.210 RESID 122 (C): N 123.931 123.931 117.940 5.991 RESID 122 (C): HA 4.233 4.233 3.808 0.425 RESID 122 (C): CA 60.230 60.230 60.405 -0.175 RESID 122 (C): CB 30.602 30.602 25.785 4.817 RESID 122 (C): H 9.355 9.355 7.493 1.862 RESID 123 (R): N 119.561 119.561 120.574 -1.013 RESID 123 (R): HA 4.150 4.150 4.324 -0.174 RESID 123 (R): CA 53.177 53.177 58.269 -5.092 RESID 123 (R): CB 27.961 27.961 30.292 -2.331 RESID 123 (R): H 7.677 7.677 7.869 -0.192 RESID 124 (V): N 122.794 122.794 121.246 1.548 RESID 124 (V): HA 4.081 4.081 4.119 -0.038 RESID 124 (V): CA 60.647 60.647 59.772 0.875 RESID 124 (V): CB 32.857 32.857 30.897 1.960 RESID 124 (V): H 7.578 7.578 7.307 0.271 RESID 125 (P): HA 4.263 4.263 4.550 -0.287 RESID 125 (P): CA 63.268 63.268 62.273 0.995 RESID 125 (P): CB 32.379 32.379 32.867 -0.488 RESID 126 (R): N 128.350 128.350 120.987 7.363 RESID 126 (R): HA 3.912 3.912 4.035 -0.123 RESID 126 (R): CA 59.653 59.653 59.254 0.399 RESID 126 (R): CB 29.339 29.339 29.612 -0.273 RESID 126 (R): H 9.534 9.534 8.926 0.608 RESID 127 (A): N 119.169 119.169 121.265 -2.096 RESID 127 (A): HA 4.192 4.192 3.976 0.216 RESID 127 (A): CA 55.227 55.227 55.102 0.124 RESID 127 (A): CB 18.363 18.363 17.779 0.585 RESID 127 (A): H 9.263 9.263 8.525 0.738 RESID 128 (Q): N 117.345 117.345 118.273 -0.928 RESID 128 (Q): HA 4.209 4.209 4.077 0.132 RESID 128 (Q): CA 58.506 58.506 58.651 -0.145 RESID 128 (Q): CB 28.220 28.220 28.524 -0.304 RESID 128 (Q): H 7.448 7.448 8.043 -0.595 RESID 129 (L): N 120.561 120.561 120.560 0.001 RESID 129 (L): HA 4.088 4.088 4.033 0.055 RESID 129 (L): CA 57.952 57.952 57.618 0.334 RESID 129 (L): CB 41.817 41.817 41.906 -0.089 RESID 129 (L): H 7.622 7.622 7.625 -0.003 RESID 130 (E): N 119.122 119.122 118.442 0.680 RESID 130 (E): HA 3.956 3.956 3.941 0.015 RESID 130 (E): CA 59.353 59.353 59.827 -0.474 RESID 130 (E): CB 29.337 29.337 29.276 0.061 RESID 130 (E): H 8.656 8.656 8.604 0.052 RESID 131 (E): N 121.469 121.469 119.856 1.613 RESID 131 (E): HA 4.163 4.163 4.023 0.140 RESID 131 (E): CA 59.288 59.288 59.227 0.061 RESID 131 (E): CB 29.422 29.422 29.415 0.007 RESID 131 (E): H 7.922 7.922 7.808 0.114 RESID 132 (E): N 119.241 119.241 119.300 -0.059 RESID 132 (E): HA 3.998 3.998 3.991 0.007 RESID 132 (E): CA 59.327 59.327 59.041 0.286 RESID 132 (E): CB 29.421 29.421 29.569 -0.148 RESID 132 (E): H 8.099 8.099 7.599 0.500 RESID 133 (A): N 121.302 121.302 121.527 -0.225 RESID 133 (A): HA 4.053 4.053 4.057 -0.004 RESID 133 (A): CA 54.973 54.973 55.075 -0.102 RESID 133 (A): CB 18.154 18.154 18.187 -0.033 RESID 133 (A): H 7.795 7.795 7.618 0.177 RESID 134 (R): N 118.757 118.757 118.800 -0.043 RESID 134 (R): HA 4.143 4.143 4.003 0.140 RESID 134 (R): CA 59.438 59.438 59.227 0.211 RESID 134 (R): CB 30.148 30.148 30.109 0.039 RESID 134 (R): H 8.145 8.145 7.735 0.410 RESID 135 (K): N 119.496 119.496 118.920 0.576 RESID 135 (K): HA 4.073 4.073 4.134 -0.061 RESID 135 (K): CA 59.327 59.327 58.673 0.654 RESID 135 (K): CB 32.539 32.539 32.278 0.261 RESID 135 (K): H 8.036 8.036 7.539 0.497 RESID 136 (K): N 116.645 116.645 117.436 -0.791 RESID 136 (K): HA 4.362 4.362 4.440 -0.078 RESID 136 (K): CA 56.575 56.575 55.479 1.096 RESID 136 (K): CB 33.629 33.629 32.470 1.159 RESID 136 (K): H 7.682 7.682 7.453 0.229 RESID 137 (G): N 109.349 109.349 109.584 -0.235 RESID 137 (G): CA 46.358 46.358 46.087 0.271 RESID 137 (G): H 8.064 8.064 7.773 0.291 RESID 138 (T): N 112.870 112.870 112.924 -0.054 RESID 138 (T): HA 4.735 4.735 4.585 0.150 RESID 138 (T): CA 59.308 59.308 60.315 -1.007 RESID 138 (T): CB 70.755 70.755 70.319 0.436 RESID 138 (T): H 8.111 8.111 8.065 0.046 RESID 139 (Q): N 118.177 118.177 120.194 -2.017 RESID 139 (Q): HA 4.609 4.609 4.562 0.047 RESID 139 (Q): CA 54.435 54.435 55.224 -0.789 RESID 139 (Q): CB 30.777 30.777 31.881 -1.104 RESID 139 (Q): H 8.227 8.227 8.490 -0.263 RESID 140 (V): N 123.601 123.601 121.651 1.950 RESID 140 (V): HA 3.790 3.790 4.572 -0.782 RESID 140 (V): CA 63.934 63.934 61.056 2.878 RESID 140 (V): CB 32.154 32.154 33.969 -1.815 RESID 140 (V): H 8.839 8.839 8.687 0.152 RESID 141 (S): HA 4.524 4.524 4.673 -0.149 RESID 141 (S): CA 57.841 57.841 57.927 -0.086 RESID 141 (S): CB 64.174 64.174 64.221 -0.047 RESID 142 (F): N 123.726 123.726 126.674 -2.948 RESID 142 (F): HA 4.458 4.458 4.890 -0.432 RESID 142 (F): CA 58.673 58.673 57.721 0.952 RESID 142 (F): CB 40.055 40.055 41.719 -1.664 RESID 142 (F): H 7.534 7.534 8.327 -0.793 RESID 143 (H): N 126.548 126.548 119.465 7.083 RESID 143 (H): HA 4.336 4.336 4.495 -0.159 RESID 143 (H): CA 56.837 56.837 56.321 0.516 RESID 143 (H): CB 31.949 31.949 32.743 -0.794 RESID 143 (H): H 8.308 8.308 7.276 1.032 RESID 144 (Q): N 115.094 115.094 115.902 -0.808 RESID 144 (Q): HA 4.433 4.433 4.490 -0.057 RESID 144 (Q): CA 54.210 54.210 53.355 0.855 RESID 144 (Q): CB 32.925 32.925 31.752 1.173 RESID 144 (Q): H 7.203 7.203 6.953 0.250 RESID 145 (C): N 123.088 123.088 118.499 4.589 RESID 145 (C): HA 4.961 4.961 4.960 0.001 RESID 145 (C): CA 57.978 57.978 57.302 0.676 RESID 145 (C): CB 33.555 33.555 29.688 3.867 RESID 145 (C): H 8.668 8.668 8.522 0.146 RESID 146 (V): N 113.265 113.265 121.022 -7.757 RESID 146 (V): HA 4.238 4.238 4.222 0.016 RESID 146 (V): CA 64.001 64.001 64.510 -0.509 RESID 146 (V): CB 32.157 32.157 32.344 -0.187 RESID 146 (V): H 8.198 8.198 8.505 -0.307 RESID 147 (H): N 120.556 120.556 118.484 2.072 RESID 147 (H): HA 4.604 4.604 4.331 0.273 RESID 147 (H): CA 58.708 58.708 58.316 0.392 RESID 147 (H): CB 32.204 32.204 29.133 3.071 RESID 147 (H): H 7.151 7.151 8.409 -1.258 RESID 148 (C): N 112.110 112.110 112.095 0.015 RESID 148 (C): HA 4.889 4.889 4.856 0.033 RESID 148 (C): CA 57.952 57.952 55.566 2.386 RESID 148 (C): CB 32.956 32.956 30.288 2.668 RESID 148 (C): H 7.413 7.413 7.282 0.131 RESID 149 (G): N 112.797 112.797 108.231 4.566 RESID 149 (G): CA 45.327 45.327 44.387 0.940 RESID 149 (G): H 6.949 6.949 8.324 -1.375 RESID 150 (C): N 127.277 127.277 120.747 6.530 RESID 150 (C): HA 3.932 3.932 4.536 -0.604 RESID 150 (C): CA 61.362 61.362 57.236 4.127 RESID 150 (C): CB 30.632 30.632 29.901 0.731 RESID 150 (C): H 8.240 8.240 7.113 1.127 RESID 151 (R): N 125.476 125.476 128.061 -2.585 RESID 151 (R): HA 4.775 4.775 4.362 0.413 RESID 151 (R): CA 56.164 56.164 55.677 0.487 RESID 151 (R): CB 30.354 30.354 29.704 0.650 RESID 151 (R): H 8.492 8.492 8.630 -0.138 RESID 152 (G): N 117.275 117.275 108.834 8.441 RESID 152 (G): CA 45.523 45.523 45.316 0.207 RESID 152 (G): H 9.812 9.812 7.601 2.211 RESID 153 (C): N 126.187 126.187 118.809 7.378 RESID 153 (C): HA 4.842 4.842 4.819 0.023 RESID 153 (C): CA 57.130 57.130 55.826 1.304 RESID 153 (C): CB 31.368 31.368 27.874 3.494 RESID 153 (C): H 8.930 8.930 8.250 0.680 RESID 154 (A): N 125.869 125.869 126.210 -0.341 RESID 154 (A): HA 4.159 4.159 4.960 -0.801 RESID 154 (A): CA 53.187 53.187 51.645 1.542 RESID 154 (A): CB 18.937 18.937 21.680 -2.744 RESID 154 (A): H 8.616 8.616 8.330 0.286 RESID 155 (S): N 116.724 116.724 116.821 -0.097 RESID 155 (S): HA 4.283 4.283 4.511 -0.228 RESID 155 (S): CA 60.136 60.136 59.870 0.266 RESID 155 (S): CB 63.575 63.575 64.287 -0.712 RESID 155 (S): H 9.358 9.358 8.824 0.534 RESID 156 (T): N 111.893 111.893 115.948 -4.055 RESID 156 (T): HA 4.358 4.358 4.060 0.298 RESID 156 (T): CA 61.264 61.264 64.307 -3.043 RESID 156 (T): CB 69.999 69.999 68.851 1.148 RESID 156 (T): H 7.638 7.638 8.274 -0.636 N HA C CA CB H RESID 1 (S): -0.968 0.440 ----- -2.439 0.826 0.107 RESID 2 (P): ----- 0.014 ----- 0.149 0.453 ----- RESID 3 (R): -0.573 -0.409 ----- 0.742 -0.885 0.224 RESID 4 (I): 2.203 -0.178 ----- -0.415 0.300 -0.323 RESID 5 (K): 4.168 -0.262 ----- 0.605 -0.787 0.620 RESID 6 (T): 2.558 -0.195 ----- -0.131 1.010 -0.191 RESID 7 (R): 1.318 -0.484 ----- 0.547 -1.627 -0.222 RESID 8 (R): 3.763 -0.396 ----- 0.701 -0.386 -0.181 RESID 9 (S): 3.116 -0.462 ----- 1.123 -0.990 0.035 RESID 10 (K): 1.210 -0.095 ----- 0.176 -0.139 0.116 RESID 11 (P): ----- -0.045 ----- 0.235 0.084 ----- RESID 12 (A): 3.685 0.088 ----- -1.110 1.504 0.109 RESID 13 (P): ----- -0.240 ----- 0.480 0.244 ----- RESID 14 (D): -0.524 0.092 ----- -1.496 1.056 -0.471 RESID 15 (G): 4.987 ----- ----- -1.644 ----- 0.227 RESID 16 (F): 0.313 -0.106 ----- 1.244 0.536 -0.173 RESID 17 (E): -3.690 -0.075 ----- -0.151 -0.803 1.047 RESID 18 (K): -1.549 0.102 ----- -0.458 -0.075 -0.529 RESID 19 (I): -0.321 0.031 ----- 1.090 0.963 -0.478 RESID 20 (K): 2.073 -0.158 ----- 0.445 -0.496 0.204 RESID 21 (P): ----- -0.220 ----- 1.803 -0.710 ----- RESID 22 (T): -0.316 -0.190 ----- -0.479 0.414 -1.040 RESID 23 (L): -0.379 0.397 ----- 1.113 -1.543 0.386 RESID 24 (T): 3.701 0.204 ----- -0.423 0.205 1.514 RESID 25 (D): 1.438 0.130 ----- 1.012 -0.404 -0.062 RESID 26 (F): -2.116 0.335 ----- 0.429 0.632 -0.067 RESID 27 (E): 0.717 0.110 ----- 0.047 0.471 0.218 RESID 28 (I): 1.931 0.007 ----- -0.337 0.150 1.147 RESID 29 (Q): -0.869 0.173 ----- 0.306 0.967 0.724 RESID 30 (L): 0.791 0.038 ----- -0.224 0.331 -0.051 RESID 31 (R): 1.733 0.130 ----- -0.578 0.304 -0.317 RESID 32 (D): 0.563 0.061 ----- -0.302 -0.111 0.712 RESID 33 (A): -0.722 0.398 ----- -0.853 0.157 0.670 RESID 34 (Q): -2.756 0.228 ----- -2.166 1.029 -0.772 RESID 35 (K): 3.412 0.005 ----- -0.064 0.552 -0.224 RESID 36 (D): -0.129 0.266 ----- -2.479 0.620 0.405 RESID 37 (K): 4.040 0.337 ----- -1.419 0.272 0.972 RESID 38 (S): 0.558 0.102 ----- -0.103 -0.017 0.595 RESID 39 (S): 1.544 -0.164 ----- 1.191 -0.404 0.136 RESID 40 (K): 1.031 0.253 ----- -0.597 1.074 -0.377 RESID 41 (L): 2.050 -0.116 ----- -0.621 -1.190 -0.079 RESID 42 (A): 3.172 -0.212 ----- 0.980 -1.392 0.147 RESID 43 (A): 0.462 -0.249 ----- 1.170 -0.755 0.046 RESID 44 (K): 0.687 0.369 ----- -0.317 1.080 -0.176 RESID 45 (S): -0.477 0.102 ----- -0.916 0.233 -0.086 RESID 46 (N): 1.248 0.096 ----- -1.052 -0.419 -0.007 RESID 47 (E): 1.375 0.141 ----- 0.094 -0.131 -0.240 RESID 48 (Q): 0.234 0.186 ----- 0.112 0.899 0.145 RESID 49 (L): 0.091 0.274 ----- -0.141 -0.279 -0.130 RESID 50 (W): 2.120 0.002 ----- 0.899 0.887 0.836 RESID 51 (E): 0.033 -0.011 ----- 0.630 0.677 0.381 RESID 52 (I): -0.856 -0.022 ----- 0.126 0.418 0.084 RESID 53 (M): 1.349 0.343 ----- -0.375 -0.074 0.871 RESID 54 (Q): 1.985 0.290 ----- 0.246 -1.010 0.410 RESID 55 (L): 3.111 0.152 ----- 0.739 0.892 0.075 RESID 56 (H): 0.436 0.101 ----- 0.400 0.747 0.633 RESID 57 (H): 2.009 -0.244 ----- 1.856 -1.428 0.295 RESID 58 (Q): 0.033 0.039 ----- 0.158 0.485 0.986 RESID 59 (R): 2.529 -0.266 ----- 0.512 ----- 0.559 RESID 60 (S): -0.526 0.187 ----- 2.661 0.225 -0.418 RESID 61 (R): 1.700 0.101 ----- 0.076 -0.550 1.216 RESID 62 (Y): 3.450 0.362 ----- -1.154 -0.319 0.417 RESID 63 (I): 0.685 -0.250 ----- 0.055 -0.174 -0.855 RESID 64 (Y): -0.740 0.297 ----- -0.743 1.003 -0.042 RESID 65 (T): -0.078 -0.470 ----- -0.735 -0.193 0.074 RESID 66 (L): 1.569 -0.477 ----- 0.319 2.307 0.546 RESID 67 (Y): -4.114 0.269 ----- -0.506 0.781 -0.261 RESID 68 (Y): -2.459 -0.537 ----- 2.296 -0.198 0.021 RESID 69 (K): -3.993 0.185 ----- 0.005 -1.647 -0.526 RESID 70 (R): -5.227 0.087 ----- -0.693 0.580 -0.096 RESID 71 (K): -0.183 0.248 ----- -0.118 -1.447 -0.937 RESID 72 (A): -3.197 -0.078 ----- 0.608 1.626 0.861 RESID 73 (I): -9.863 ----- ----- ----- 1.154 -0.277 RESID 74 (S): -0.152 -0.402 ----- 0.125 -0.450 0.440 RESID 75 (K): -2.508 -0.355 ----- -0.333 -0.085 -0.135 RESID 76 (D): -3.851 0.030 ----- -0.245 -0.288 0.386 RESID 77 (L): 0.414 0.091 ----- -0.084 ----- 0.798 RESID 78 (Y): 1.761 -0.187 ----- 2.369 0.619 0.020 RESID 79 (D): -2.668 0.081 ----- -0.429 -0.692 0.482 RESID 80 (W): 1.878 0.024 ----- 0.904 0.574 -0.463 RESID 81 (L): 0.906 1.218 ----- 0.698 0.237 1.126 RESID 82 (I): -0.046 0.126 ----- -0.203 -0.141 0.283 RESID 83 (K): 5.908 -0.201 ----- 1.853 -0.863 0.610 RESID 84 (E): -2.716 -0.454 ----- 0.643 0.750 0.943 RESID 85 (K): -7.176 -0.198 ----- 0.738 -2.212 -0.100 RESID 86 (Y): -1.804 -0.270 ----- 2.299 -1.239 0.635 RESID 87 (A): -5.218 0.385 ----- -1.543 1.871 -0.622 RESID 88 (D): -0.177 -0.416 ----- -0.658 -0.490 -0.877 RESID 89 (K): -0.945 -0.265 ----- -0.486 0.266 -0.284 RESID 90 (L): -0.012 -0.003 ----- -0.930 -0.574 0.156 RESID 91 (L): 3.035 -0.274 ----- -0.696 0.112 -0.315 RESID 92 (I): -1.881 -0.667 ----- -0.206 0.369 -0.916 RESID 93 (A): -5.263 -0.128 ----- -0.531 -0.032 -1.042 RESID 94 (K): -2.778 0.099 ----- -2.225 -0.808 -0.605 RESID 95 (W): 2.559 0.262 ----- -1.978 -0.886 -0.076 RESID 96 (R): -4.156 -0.134 ----- -0.936 -0.387 -0.503 RESID 97 (K): 2.919 0.405 ----- -2.716 1.109 0.608 RESID 98 (T): 5.921 -0.240 ----- 2.916 -0.351 0.247 RESID 99 (G): 2.753 ----- ----- 0.167 ----- 0.588 RESID 100 (Y): -1.446 0.081 ----- 0.981 3.356 0.319 RESID 101 (E): -1.610 0.153 ----- 3.429 -0.747 1.936 RESID 102 (K): -5.249 -0.337 ----- -1.381 -0.028 0.020 RESID 103 (L): 2.167 -0.574 ----- 2.724 -0.564 -0.072 RESID 104 (C): 12.854 -0.455 ----- -0.386 4.121 -0.181 RESID 105 (C): 2.233 -0.027 ----- 1.310 1.834 0.232 RESID 106 (L): -5.326 -0.211 ----- -0.715 -1.079 0.153 RESID 107 (R): 4.044 -0.319 ----- 2.133 0.116 -0.052 RESID 108 (C): 1.000 -0.639 ----- 6.550 3.836 0.110 RESID 109 (I): -5.809 0.236 ----- -0.604 -0.533 -0.398 RESID 110 (Q): 0.890 -0.232 ----- 1.131 0.336 -1.110 RESID 111 (K): -0.750 -0.522 ----- 1.263 -1.774 0.258 RESID 112 (N): 2.940 -0.171 ----- -0.056 -1.053 -0.179 RESID 113 (E): 1.369 -0.413 ----- 2.675 -0.366 0.195 RESID 114 (T): -0.942 -0.090 ----- 0.899 0.198 0.115 RESID 115 (N): 0.191 -0.184 ----- 0.780 -0.835 0.119 RESID 116 (N): -1.163 -0.250 ----- 1.212 -0.389 -0.245 RESID 117 (G): -2.384 ----- ----- 0.769 ----- -0.048 RESID 118 (S): -1.345 -0.115 ----- 0.095 0.690 -0.635 RESID 119 (T): -6.002 -0.180 ----- 0.204 -0.883 0.121 RESID 120 (C): 1.908 -0.495 ----- 3.896 1.558 -0.483 RESID 121 (I): 8.663 0.137 ----- 0.394 0.448 -0.210 RESID 122 (C): 5.991 0.425 ----- -0.175 4.817 1.862 RESID 123 (R): -1.013 -0.174 ----- -5.092 -2.331 -0.192 RESID 124 (V): 1.548 -0.038 ----- 0.875 1.960 0.271 RESID 125 (P): ----- -0.287 ----- 0.995 -0.488 ----- RESID 126 (R): 7.363 -0.123 ----- 0.399 -0.273 0.608 RESID 127 (A): -2.096 0.216 ----- 0.124 0.585 0.738 RESID 128 (Q): -0.928 0.132 ----- -0.145 -0.304 -0.595 RESID 129 (L): 0.001 0.055 ----- 0.334 -0.089 -0.003 RESID 130 (E): 0.680 0.015 ----- -0.474 0.061 0.052 RESID 131 (E): 1.613 0.140 ----- 0.061 0.007 0.114 RESID 132 (E): -0.059 0.007 ----- 0.286 -0.148 0.500 RESID 133 (A): -0.225 -0.004 ----- -0.102 -0.033 0.177 RESID 134 (R): -0.043 0.140 ----- 0.211 0.039 0.410 RESID 135 (K): 0.576 -0.061 ----- 0.654 0.261 0.497 RESID 136 (K): -0.791 -0.078 ----- 1.096 1.159 0.229 RESID 137 (G): -0.235 ----- ----- 0.271 ----- 0.291 RESID 138 (T): -0.054 0.150 ----- -1.007 0.436 0.046 RESID 139 (Q): -2.017 0.047 ----- -0.789 -1.104 -0.263 RESID 140 (V): 1.950 -0.782 ----- 2.878 -1.815 0.152 RESID 141 (S): ----- -0.149 ----- -0.086 -0.047 ----- RESID 142 (F): -2.948 -0.432 ----- 0.952 -1.664 -0.793 RESID 143 (H): 7.083 -0.159 ----- 0.516 -0.794 1.032 RESID 144 (Q): -0.808 -0.057 ----- 0.855 1.173 0.250 RESID 145 (C): 4.589 0.001 ----- 0.676 3.867 0.146 RESID 146 (V): -7.757 0.016 ----- -0.509 -0.187 -0.307 RESID 147 (H): 2.072 0.273 ----- 0.392 3.071 -1.258 RESID 148 (C): 0.015 0.033 ----- 2.386 2.668 0.131 RESID 149 (G): 4.566 ----- ----- 0.940 ----- -1.375 RESID 150 (C): 6.530 -0.604 ----- 4.127 0.731 1.127 RESID 151 (R): -2.585 0.413 ----- 0.487 0.650 -0.138 RESID 152 (G): 8.441 ----- ----- 0.207 ----- 2.211 RESID 153 (C): 7.378 0.023 ----- 1.304 3.494 0.680 RESID 154 (A): -0.341 -0.801 ----- 1.542 -2.744 0.286 RESID 155 (S): -0.097 -0.228 ----- 0.266 -0.712 0.534 RESID 156 (T): -4.055 0.298 ----- -3.043 1.148 -0.636 DATA CS_STAT_INFO N RMS: 3.269 ppm Count: 150 Average Difference: -0.412 +/- 3.254 ppm DATA CS_STAT_INFO HA RMS: 0.326 ppm Count: 163 Average Difference: 0.033 +/- 0.325 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.380 ppm Count: 156 Average Difference: -0.246 +/- 1.362 ppm DATA CS_STAT_INFO CB RMS: 1.226 ppm Count: 148 Average Difference: -0.173 +/- 1.218 ppm DATA CS_STAT_INFO HN RMS: 0.600 ppm Count: 150 Average Difference: -0.115 +/- 0.591 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 0 (G): CA 43.750 43.750 45.538 -1.788 RESID 1 (S): N 117.201 117.201 118.177 -0.976 RESID 1 (S): HA 4.809 4.809 4.831 -0.022 RESID 1 (S): CA 56.525 56.525 57.021 -0.496 RESID 1 (S): CB 63.385 63.385 64.197 -0.812 RESID 1 (S): H 8.381 8.381 8.091 0.290 RESID 2 (P): HA 4.468 4.468 4.455 0.013 RESID 2 (P): CA 63.292 63.292 64.257 -0.965 RESID 2 (P): CB 32.174 32.174 32.135 0.039 RESID 3 (R): N 121.649 121.649 119.232 2.417 RESID 3 (R): HA 4.324 4.324 4.521 -0.197 RESID 3 (R): CA 56.226 56.226 55.475 0.751 RESID 3 (R): CB 30.732 30.732 30.666 0.066 RESID 3 (R): H 8.428 8.428 8.243 0.185 RESID 4 (I): N 122.500 122.500 121.184 1.316 RESID 4 (I): HA 4.181 4.181 4.261 -0.080 RESID 4 (I): CA 60.943 60.943 61.143 -0.200 RESID 4 (I): CB 38.751 38.751 39.267 -0.516 RESID 4 (I): H 8.165 8.165 7.945 0.220 RESID 5 (K): N 126.237 126.237 126.589 -0.352 RESID 5 (K): HA 4.402 4.402 4.463 -0.061 RESID 5 (K): CA 56.422 56.422 56.130 0.292 RESID 5 (K): CB 33.130 33.130 33.710 -0.580 RESID 5 (K): H 8.500 8.500 8.807 -0.307 RESID 6 (T): N 116.495 116.495 115.934 0.561 RESID 6 (T): HA 4.323 4.323 4.646 -0.323 RESID 6 (T): CA 61.918 61.918 61.624 0.293 RESID 6 (T): CB 69.963 69.963 70.339 -0.376 RESID 6 (T): H 8.194 8.194 7.935 0.259 RESID 7 (R): N 124.128 124.128 122.137 1.991 RESID 7 (R): HA 4.396 4.396 4.660 -0.264 RESID 7 (R): CA 56.128 56.128 55.492 0.636 RESID 7 (R): CB 30.953 30.953 31.585 -0.633 RESID 7 (R): H 8.458 8.458 8.477 -0.019 RESID 8 (R): N 123.384 123.384 121.782 1.602 RESID 8 (R): HA 4.424 4.424 4.584 -0.160 RESID 8 (R): CA 56.011 56.011 56.384 -0.373 RESID 8 (R): CB 31.058 31.058 30.014 1.044 RESID 8 (R): H 8.526 8.526 8.640 -0.114 RESID 9 (S): N 118.446 118.446 113.718 4.728 RESID 9 (S): HA 4.473 4.473 4.634 -0.161 RESID 9 (S): CA 58.568 58.568 58.034 0.534 RESID 9 (S): CB 63.986 63.986 63.622 0.364 RESID 9 (S): H 8.450 8.450 8.027 0.423 RESID 10 (K): N 124.117 124.117 123.324 0.793 RESID 10 (K): HA 4.673 4.673 4.837 -0.164 RESID 10 (K): CA 54.412 54.412 53.704 0.708 RESID 10 (K): CB 32.693 32.693 33.633 -0.940 RESID 10 (K): H 8.426 8.426 8.147 0.279 RESID 11 (P): HA 4.360 4.360 4.609 -0.249 RESID 11 (P): CA 62.861 62.861 62.624 0.237 RESID 11 (P): CB 32.106 32.106 32.833 -0.727 RESID 12 (A): N 124.420 124.420 123.218 1.202 RESID 12 (A): HA 2.889 2.889 3.291 -0.402 RESID 12 (A): CA 49.735 49.735 49.016 0.719 RESID 12 (A): CB 18.066 18.066 16.991 1.075 RESID 12 (A): H 7.890 7.890 7.766 0.124 RESID 13 (P): HA 4.207 4.207 4.443 -0.236 RESID 13 (P): CA 62.111 62.111 61.805 0.306 RESID 13 (P): CB 32.582 32.582 32.196 0.386 RESID 14 (D): N 119.535 119.535 120.561 -1.026 RESID 14 (D): HA 4.379 4.379 4.302 0.077 RESID 14 (D): CA 56.427 56.427 57.670 -1.243 RESID 14 (D): CB 41.177 41.177 40.340 0.837 RESID 14 (D): H 8.206 8.206 8.692 -0.486 RESID 15 (G): N 113.273 113.273 108.270 5.003 RESID 15 (G): CA 45.146 45.146 46.843 -1.698 RESID 15 (G): H 8.723 8.723 8.509 0.214 RESID 16 (F): N 123.113 123.113 122.527 0.586 RESID 16 (F): HA 4.125 4.125 4.260 -0.135 RESID 16 (F): CA 60.715 60.715 59.573 1.142 RESID 16 (F): CB 39.639 39.639 39.089 0.550 RESID 16 (F): H 8.127 8.127 8.303 -0.176 RESID 17 (E): N 115.695 115.695 119.504 -3.809 RESID 17 (E): HA 3.768 3.768 3.841 -0.073 RESID 17 (E): CA 59.234 59.234 59.467 -0.233 RESID 17 (E): CB 28.495 28.495 29.328 -0.833 RESID 17 (E): H 9.088 9.088 8.176 0.912 RESID 18 (K): N 115.887 115.887 117.518 -1.631 RESID 18 (K): HA 4.165 4.165 4.080 0.085 RESID 18 (K): CA 58.249 58.249 58.505 -0.256 RESID 18 (K): CB 32.725 32.725 32.738 -0.013 RESID 18 (K): H 7.285 7.285 7.777 -0.492 RESID 19 (I): N 110.277 110.277 110.908 -0.631 RESID 19 (I): HA 4.722 4.722 4.706 0.016 RESID 19 (I): CA 61.093 61.093 60.029 1.064 RESID 19 (I): CB 39.139 39.139 38.140 0.999 RESID 19 (I): H 7.031 7.031 7.485 -0.454 RESID 20 (K): N 124.540 124.540 122.690 1.850 RESID 20 (K): HA 3.603 3.603 3.833 -0.230 RESID 20 (K): CA 60.917 60.917 59.866 1.051 RESID 20 (K): CB 30.210 30.210 30.547 -0.337 RESID 20 (K): H 7.666 7.666 7.564 0.102 RESID 21 (P): HA 4.292 4.292 4.584 -0.292 RESID 21 (P): CA 66.990 66.990 65.272 1.718 RESID 21 (P): CB 30.779 30.779 31.460 -0.682 RESID 22 (T): N 114.917 114.917 115.530 -0.613 RESID 22 (T): HA 3.866 3.866 4.063 -0.197 RESID 22 (T): CA 66.575 66.575 66.709 -0.134 RESID 22 (T): CB 68.731 68.731 68.168 0.563 RESID 22 (T): H 7.331 7.331 8.363 -1.032 RESID 23 (L): N 120.152 120.152 120.265 -0.113 RESID 23 (L): HA 4.397 4.397 4.055 0.342 RESID 23 (L): CA 58.740 58.740 57.885 0.855 RESID 23 (L): CB 40.489 40.489 41.840 -1.351 RESID 23 (L): H 7.991 7.991 7.469 0.522 RESID 24 (T): N 119.365 119.365 115.213 4.152 RESID 24 (T): HA 4.095 4.095 4.051 0.044 RESID 24 (T): CA 66.834 66.834 66.001 0.833 RESID 24 (T): CB 68.614 68.614 68.016 0.598 RESID 24 (T): H 9.175 9.175 7.558 1.617 RESID 25 (D): N 122.865 122.865 121.739 1.126 RESID 25 (D): HA 4.483 4.483 4.382 0.101 RESID 25 (D): CA 58.158 58.158 57.635 0.523 RESID 25 (D): CB 40.329 40.329 40.389 -0.060 RESID 25 (D): H 7.714 7.714 7.717 -0.003 RESID 26 (F): N 116.182 116.182 118.508 -2.326 RESID 26 (F): HA 4.457 4.457 4.093 0.364 RESID 26 (F): CA 62.531 62.531 62.490 0.041 RESID 26 (F): CB 39.468 39.468 38.877 0.591 RESID 26 (F): H 7.816 7.816 7.858 -0.042 RESID 27 (E): N 120.107 120.107 119.381 0.726 RESID 27 (E): HA 4.113 4.113 3.999 0.114 RESID 27 (E): CA 59.852 59.852 59.757 0.095 RESID 27 (E): CB 29.692 29.692 29.217 0.475 RESID 27 (E): H 8.068 8.068 7.902 0.166 RESID 28 (I): N 121.494 121.494 120.494 1.000 RESID 28 (I): HA 3.718 3.718 3.761 -0.043 RESID 28 (I): CA 65.002 65.002 65.143 -0.141 RESID 28 (I): CB 38.023 38.023 37.706 0.317 RESID 28 (I): H 8.531 8.531 7.409 1.122 RESID 29 (Q): N 118.941 118.941 120.199 -1.258 RESID 29 (Q): HA 4.180 4.180 4.046 0.134 RESID 29 (Q): CA 59.507 59.507 58.588 0.919 RESID 29 (Q): CB 29.783 29.783 28.664 1.119 RESID 29 (Q): H 8.117 8.117 7.566 0.551 RESID 30 (L): N 121.724 121.724 120.960 0.764 RESID 30 (L): HA 4.032 4.032 4.045 -0.013 RESID 30 (L): CA 58.333 58.333 57.833 0.500 RESID 30 (L): CB 42.339 42.339 41.797 0.541 RESID 30 (L): H 8.677 8.677 8.921 -0.244 RESID 31 (R): N 120.629 120.629 119.698 0.931 RESID 31 (R): HA 4.105 4.105 3.893 0.212 RESID 31 (R): CA 59.340 59.340 60.253 -0.913 RESID 31 (R): CB 30.044 30.044 29.757 0.287 RESID 31 (R): H 8.227 8.227 8.662 -0.435 RESID 32 (D): N 120.233 120.233 119.998 0.235 RESID 32 (D): HA 4.484 4.484 4.383 0.101 RESID 32 (D): CA 57.199 57.199 57.800 -0.601 RESID 32 (D): CB 40.202 40.202 40.661 -0.459 RESID 32 (D): H 8.407 8.407 7.760 0.647 RESID 33 (A): N 121.939 121.939 122.099 -0.160 RESID 33 (A): HA 4.321 4.321 3.972 0.349 RESID 33 (A): CA 54.207 54.207 55.094 -0.887 RESID 33 (A): CB 18.738 18.738 18.422 0.316 RESID 33 (A): H 8.057 8.057 7.512 0.545 RESID 34 (Q): N 114.736 114.736 116.993 -2.257 RESID 34 (Q): HA 4.248 4.248 4.136 0.112 RESID 34 (Q): CA 56.567 56.567 58.658 -2.091 RESID 34 (Q): CB 29.743 29.743 28.795 0.948 RESID 34 (Q): H 7.746 7.746 8.605 -0.859 RESID 35 (K): N 120.534 120.534 118.052 2.482 RESID 35 (K): HA 4.232 4.232 4.332 -0.100 RESID 35 (K): CA 57.427 57.427 57.572 -0.145 RESID 35 (K): CB 32.887 32.887 32.582 0.305 RESID 35 (K): H 7.570 7.570 8.125 -0.555 RESID 36 (D): N 120.943 120.943 121.029 -0.086 RESID 36 (D): HA 4.595 4.595 4.351 0.244 RESID 36 (D): CA 54.983 54.983 57.103 -2.120 RESID 36 (D): CB 41.129 41.129 40.903 0.226 RESID 36 (D): H 8.375 8.375 8.449 -0.074 RESID 37 (K): N 122.598 122.598 118.823 3.775 RESID 37 (K): HA 4.365 4.365 4.024 0.341 RESID 37 (K): CA 56.725 56.725 58.226 -1.501 RESID 37 (K): CB 32.823 32.823 32.652 0.171 RESID 37 (K): H 8.446 8.446 7.394 1.052 RESID 38 (S): N 115.849 115.849 112.432 3.417 RESID 38 (S): HA 4.423 4.423 4.382 0.041 RESID 38 (S): CA 59.193 59.193 58.309 0.884 RESID 38 (S): CB 63.744 63.744 64.794 -1.050 RESID 38 (S): H 8.392 8.392 7.610 0.782 RESID 39 (S): N 117.258 117.258 114.820 2.438 RESID 39 (S): HA 4.445 4.445 4.016 0.429 RESID 39 (S): CA 58.933 58.933 60.743 -1.810 RESID 39 (S): CB 63.711 63.711 62.756 0.955 RESID 39 (S): H 8.283 8.283 8.595 -0.312 RESID 40 (K): N 122.427 122.427 121.592 0.835 RESID 40 (K): HA 4.321 4.321 4.494 -0.173 RESID 40 (K): CA 56.847 56.847 55.578 1.269 RESID 40 (K): CB 32.764 32.764 34.143 -1.379 RESID 40 (K): H 8.263 8.263 8.179 0.084 RESID 41 (L): N 121.281 121.281 122.386 -1.105 RESID 41 (L): HA 4.308 4.308 4.712 -0.404 RESID 41 (L): CA 55.335 55.335 54.786 0.549 RESID 41 (L): CB 42.212 42.212 42.054 0.158 RESID 41 (L): H 8.068 8.068 8.534 -0.466 RESID 42 (A): N 123.964 123.964 124.443 -0.479 RESID 42 (A): HA 4.274 4.274 4.586 -0.312 RESID 42 (A): CA 52.851 52.851 52.189 0.662 RESID 42 (A): CB 19.135 19.135 19.439 -0.305 RESID 42 (A): H 8.111 8.111 8.211 -0.100 RESID 43 (A): N 122.146 122.146 122.098 0.048 RESID 43 (A): HA 4.297 4.297 4.609 -0.312 RESID 43 (A): CA 52.727 52.727 51.567 1.160 RESID 43 (A): CB 19.318 19.318 19.938 -0.620 RESID 43 (A): H 8.101 8.101 7.485 0.616 RESID 44 (K): N 119.454 119.454 119.121 0.333 RESID 44 (K): HA 4.349 4.349 3.921 0.428 RESID 44 (K): CA 56.267 56.267 56.610 -0.343 RESID 44 (K): CB 32.825 32.825 31.185 1.640 RESID 44 (K): H 8.198 8.198 8.359 -0.161 RESID 45 (S): N 116.660 116.660 114.226 2.434 RESID 45 (S): HA 4.368 4.368 4.386 -0.018 RESID 45 (S): CA 58.477 58.477 58.866 -0.389 RESID 45 (S): CB 64.063 64.063 63.801 0.262 RESID 45 (S): H 8.251 8.251 8.321 -0.070 RESID 46 (N): N 120.516 120.516 119.619 0.897 RESID 46 (N): HA 4.361 4.361 4.216 0.145 RESID 46 (N): CA 54.657 54.657 56.698 -2.041 RESID 46 (N): CB 37.649 37.649 37.997 -0.348 RESID 46 (N): H 8.498 8.498 8.435 0.063 RESID 47 (E): N 117.964 117.964 118.012 -0.048 RESID 47 (E): HA 3.350 3.350 2.724 0.626 RESID 47 (E): CA 59.213 59.213 59.106 0.107 RESID 47 (E): CB 28.998 28.998 28.767 0.231 RESID 47 (E): H 8.016 8.016 8.249 -0.233 RESID 48 (Q): N 119.468 119.468 119.091 0.377 RESID 48 (Q): HA 4.250 4.250 4.025 0.225 RESID 48 (Q): CA 58.529 58.529 58.942 -0.413 RESID 48 (Q): CB 28.902 28.902 28.501 0.401 RESID 48 (Q): H 7.892 7.892 7.890 0.002 RESID 49 (L): N 120.145 120.145 119.913 0.232 RESID 49 (L): HA 4.232 4.232 3.992 0.240 RESID 49 (L): CA 57.479 57.479 57.612 -0.133 RESID 49 (L): CB 41.391 41.391 41.681 -0.290 RESID 49 (L): H 7.699 7.699 7.810 -0.111 RESID 50 (W): N 119.596 119.596 118.404 1.192 RESID 50 (W): HA 4.520 4.520 4.359 0.161 RESID 50 (W): CA 58.353 58.353 58.920 -0.567 RESID 50 (W): CB 28.880 28.880 28.019 0.861 RESID 50 (W): H 8.385 8.385 7.946 0.439 RESID 51 (E): N 119.362 119.362 118.560 0.802 RESID 51 (E): HA 4.145 4.145 4.085 0.060 RESID 51 (E): CA 60.035 60.035 59.532 0.503 RESID 51 (E): CB 29.675 29.675 29.292 0.383 RESID 51 (E): H 8.223 8.223 7.988 0.235 RESID 52 (I): N 119.018 119.018 119.901 -0.883 RESID 52 (I): HA 3.673 3.673 3.731 -0.058 RESID 52 (I): CA 65.511 65.511 65.227 0.284 RESID 52 (I): CB 38.532 38.532 38.083 0.449 RESID 52 (I): H 7.801 7.801 7.437 0.364 RESID 53 (M): N 118.133 118.133 116.899 1.234 RESID 53 (M): HA 4.452 4.452 4.048 0.404 RESID 53 (M): CA 58.216 58.216 58.661 -0.445 RESID 53 (M): CB 31.838 31.838 31.846 -0.008 RESID 53 (M): H 8.411 8.411 7.902 0.509 RESID 54 (Q): N 120.855 120.855 119.198 1.657 RESID 54 (Q): HA 4.333 4.333 4.063 0.270 RESID 54 (Q): CA 59.004 59.004 58.492 0.512 RESID 54 (Q): CB 27.824 27.824 29.114 -1.290 RESID 54 (Q): H 8.860 8.860 8.473 0.387 RESID 55 (L): N 122.788 122.788 120.943 1.845 RESID 55 (L): HA 4.302 4.302 4.214 0.088 RESID 55 (L): CA 58.685 58.685 58.093 0.592 RESID 55 (L): CB 42.695 42.695 41.949 0.746 RESID 55 (L): H 8.298 8.298 8.188 0.110 RESID 56 (H): N 118.426 118.426 118.436 -0.010 RESID 56 (H): HA 4.317 4.317 4.190 0.127 RESID 56 (H): CA 60.732 60.732 60.028 0.704 RESID 56 (H): CB 30.530 30.530 29.558 0.972 RESID 56 (H): H 8.416 8.416 7.842 0.574 RESID 57 (H): N 121.197 121.197 119.872 1.325 RESID 57 (H): HA 4.318 4.318 4.532 -0.214 RESID 57 (H): CA 60.739 60.739 58.810 1.929 RESID 57 (H): CB 28.726 28.726 30.112 -1.386 RESID 57 (H): H 8.608 8.608 8.098 0.510 RESID 58 (Q): N 118.739 118.739 119.011 -0.272 RESID 58 (Q): HA 4.202 4.202 4.180 0.022 RESID 58 (Q): CA 59.507 59.507 59.304 0.203 RESID 58 (Q): CB 29.111 29.111 29.035 0.076 RESID 58 (Q): H 9.206 9.206 8.089 1.117 RESID 59 (R): N 122.498 122.498 120.271 2.227 RESID 59 (R): HA 3.437 3.437 3.732 -0.295 RESID 59 (R): CA 60.361 60.361 59.026 1.335 RESID 59 (R): H 8.623 8.623 8.151 0.472 RESID 60 (S): N 114.930 114.930 115.615 -0.685 RESID 60 (S): HA 4.515 4.515 4.172 0.343 RESID 60 (S): CA 64.832 64.832 61.532 3.300 RESID 60 (S): CB 63.583 63.583 62.908 0.675 RESID 60 (S): H 7.993 7.993 8.561 -0.568 RESID 61 (R): N 124.417 124.417 122.688 1.729 RESID 61 (R): HA 4.204 4.204 4.188 0.016 RESID 61 (R): CA 58.852 58.852 58.970 -0.118 RESID 61 (R): CB 29.077 29.077 29.957 -0.880 RESID 61 (R): H 9.569 9.569 8.585 0.984 RESID 62 (Y): N 124.484 124.484 121.047 3.437 RESID 62 (Y): HA 4.676 4.676 4.296 0.380 RESID 62 (Y): CA 61.006 61.006 62.088 -1.082 RESID 62 (Y): CB 38.392 38.392 38.606 -0.214 RESID 62 (Y): H 8.622 8.622 8.051 0.571 RESID 63 (I): N 119.789 119.789 119.113 0.676 RESID 63 (I): HA 3.492 3.492 3.801 -0.309 RESID 63 (I): CA 65.693 65.693 65.534 0.160 RESID 63 (I): CB 38.023 38.023 38.352 -0.329 RESID 63 (I): H 7.588 7.588 8.083 -0.495 RESID 64 (Y): N 120.485 120.485 120.466 0.019 RESID 64 (Y): HA 4.577 4.577 4.377 0.200 RESID 64 (Y): CA 61.759 61.759 61.520 0.239 RESID 64 (Y): CB 39.772 39.772 38.412 1.360 RESID 64 (Y): H 9.166 9.166 9.233 -0.067 RESID 65 (T): N 117.072 117.072 116.164 0.908 RESID 65 (T): HA 3.562 3.562 4.092 -0.530 RESID 65 (T): CA 67.016 67.016 66.085 0.931 RESID 65 (T): CB 68.711 68.711 69.140 -0.429 RESID 65 (T): H 8.987 8.987 8.262 0.725 RESID 66 (L): N 122.107 122.107 121.671 0.436 RESID 66 (L): HA 3.782 3.782 4.261 -0.479 RESID 66 (L): CA 58.476 58.476 58.078 0.398 RESID 66 (L): CB 43.183 43.183 40.929 2.254 RESID 66 (L): H 8.286 8.286 7.656 0.630 RESID 67 (Y): N 115.264 115.264 119.024 -3.760 RESID 67 (Y): HA 4.344 4.344 4.114 0.230 RESID 67 (Y): CA 60.830 60.830 61.624 -0.794 RESID 67 (Y): CB 40.376 40.376 39.449 0.927 RESID 67 (Y): H 7.983 7.983 8.382 -0.399 RESID 68 (Y): N 113.945 113.945 115.359 -1.414 RESID 68 (Y): HA 3.699 3.699 4.304 -0.605 RESID 68 (Y): CA 62.030 62.030 60.031 1.999 RESID 68 (Y): CB 38.046 38.046 38.735 -0.689 RESID 68 (Y): H 8.297 8.297 7.487 0.810 RESID 69 (K): N 114.346 114.346 118.371 -4.025 RESID 69 (K): HA 4.564 4.564 4.505 0.059 RESID 69 (K): CA 56.821 56.821 56.952 -0.131 RESID 69 (K): CB 31.980 31.980 33.738 -1.758 RESID 69 (K): H 7.084 7.084 7.450 -0.366 RESID 70 (R): N 114.676 114.676 118.659 -3.983 RESID 70 (R): HA 4.251 4.251 4.160 0.091 RESID 70 (R): CA 56.314 56.314 56.873 -0.559 RESID 70 (R): CB 31.128 31.128 30.879 0.249 RESID 70 (R): H 8.178 8.178 7.838 0.340 RESID 71 (K): N 115.371 115.371 116.501 -1.130 RESID 71 (K): HA 4.036 4.036 3.737 0.299 RESID 71 (K): CA 57.121 57.121 57.002 0.119 RESID 71 (K): CB 28.897 28.897 30.512 -1.615 RESID 71 (K): H 6.843 6.843 7.801 -0.958 RESID 72 (A): N 117.701 117.701 121.052 -3.351 RESID 72 (A): HA 4.395 4.395 4.398 -0.003 RESID 72 (A): CA 52.597 52.597 51.977 0.620 RESID 72 (A): CB 21.560 21.560 19.677 1.883 RESID 72 (A): H 8.560 8.560 7.629 0.931 RESID 73 (I): N 107.605 107.605 117.238 -9.633 RESID 73 (I): CB 42.724 42.724 41.340 1.384 RESID 73 (I): H 7.074 7.074 7.398 -0.324 RESID 74 (S): N 118.425 118.425 118.239 0.186 RESID 74 (S): HA 4.484 4.484 4.882 -0.398 RESID 74 (S): CA 57.082 57.082 57.129 -0.047 RESID 74 (S): CB 65.396 65.396 64.795 0.601 RESID 74 (S): H 8.797 8.797 8.505 0.292 RESID 75 (K): N 121.891 121.891 124.777 -2.886 RESID 75 (K): HA 3.851 3.851 4.200 -0.349 RESID 75 (K): CA 59.624 59.624 60.035 -0.411 RESID 75 (K): CB 32.368 32.368 32.460 -0.092 RESID 75 (K): H 9.024 9.024 9.140 -0.116 RESID 76 (D): N 115.908 115.908 118.573 -2.665 RESID 76 (D): HA 4.423 4.423 4.404 0.019 RESID 76 (D): CA 57.362 57.362 57.532 -0.170 RESID 76 (D): CB 40.391 40.391 40.330 0.061 RESID 76 (D): H 8.161 8.161 8.594 -0.433 RESID 77 (L): N 121.705 121.705 121.478 0.227 RESID 77 (L): HA 4.180 4.180 4.123 0.057 RESID 77 (L): CA 57.818 57.818 57.771 0.047 RESID 77 (L): H 8.345 8.345 7.753 0.592 RESID 78 (Y): N 121.511 121.511 119.820 1.691 RESID 78 (Y): HA 3.789 3.789 4.033 -0.244 RESID 78 (Y): CA 62.857 62.857 60.677 2.180 RESID 78 (Y): CB 38.369 38.369 37.880 0.489 RESID 78 (Y): H 8.598 8.598 8.684 -0.086 RESID 79 (D): N 117.189 117.189 119.692 -2.503 RESID 79 (D): HA 4.066 4.066 4.009 0.057 RESID 79 (D): CA 57.219 57.219 57.597 -0.378 RESID 79 (D): CB 40.003 40.003 40.786 -0.783 RESID 79 (D): H 9.106 9.106 8.555 0.551 RESID 80 (W): N 123.400 123.400 122.544 0.856 RESID 80 (W): HA 4.160 4.160 4.142 0.018 RESID 80 (W): CA 62.368 62.368 61.792 0.576 RESID 80 (W): CB 29.969 29.969 29.310 0.659 RESID 80 (W): H 7.931 7.931 8.510 -0.579 RESID 81 (L): N 119.674 119.674 118.576 1.098 RESID 81 (L): HA 3.971 3.971 2.756 1.215 RESID 81 (L): CA 58.294 58.294 57.523 0.770 RESID 81 (L): CB 41.818 41.818 41.563 0.255 RESID 81 (L): H 8.814 8.814 7.957 0.857 RESID 82 (I): N 118.746 118.746 118.823 -0.077 RESID 82 (I): HA 3.861 3.861 3.749 0.112 RESID 82 (I): CA 62.734 62.734 63.020 -0.286 RESID 82 (I): CB 36.236 36.236 36.368 -0.132 RESID 82 (I): H 7.886 7.886 7.588 0.298 RESID 83 (K): N 124.819 124.819 118.941 5.878 RESID 83 (K): HA 3.911 3.911 4.131 -0.220 RESID 83 (K): CA 59.643 59.643 57.341 2.302 RESID 83 (K): CB 32.027 32.027 32.758 -0.731 RESID 83 (K): H 8.224 8.224 7.598 0.626 RESID 84 (E): N 115.404 115.404 118.432 -3.028 RESID 84 (E): HA 3.841 3.841 4.335 -0.494 RESID 84 (E): CA 55.582 55.582 54.748 0.834 RESID 84 (E): CB 29.459 29.459 28.693 0.766 RESID 84 (E): H 8.138 8.138 7.186 0.952 RESID 85 (K): N 111.563 111.563 118.899 -7.336 RESID 85 (K): HA 3.820 3.820 3.995 -0.175 RESID 85 (K): CA 57.890 57.890 57.184 0.706 RESID 85 (K): CB 28.005 28.005 31.038 -3.034 RESID 85 (K): H 7.719 7.719 7.873 -0.154 RESID 86 (Y): N 116.916 116.916 119.580 -2.664 RESID 86 (Y): HA 4.137 4.137 4.486 -0.349 RESID 86 (Y): CA 61.228 61.228 58.754 2.474 RESID 86 (Y): CB 39.535 39.535 40.751 -1.216 RESID 86 (Y): H 8.521 8.521 8.056 0.465 RESID 87 (A): N 113.715 113.715 119.380 -5.665 RESID 87 (A): HA 4.738 4.738 4.296 0.442 RESID 87 (A): CA 49.121 49.121 50.655 -1.534 RESID 87 (A): CB 23.295 23.295 21.780 1.515 RESID 87 (A): H 6.959 6.959 7.645 -0.686 RESID 88 (D): N 119.344 119.344 120.391 -1.047 RESID 88 (D): HA 4.544 4.544 4.868 -0.324 RESID 88 (D): CA 52.714 52.714 52.873 -0.159 RESID 88 (D): CB 41.845 41.845 42.999 -1.154 RESID 88 (D): H 7.870 7.870 8.480 -0.610 RESID 89 (K): N 125.312 125.312 126.043 -0.731 RESID 89 (K): HA 3.834 3.834 4.057 -0.223 RESID 89 (K): CA 59.409 59.409 59.358 0.051 RESID 89 (K): CB 32.848 32.848 32.316 0.532 RESID 89 (K): H 8.467 8.467 8.789 -0.322 RESID 90 (L): N 119.899 119.899 121.634 -1.735 RESID 90 (L): HA 4.023 4.023 3.998 0.025 RESID 90 (L): CA 57.049 57.049 57.875 -0.826 RESID 90 (L): CB 41.099 41.099 41.629 -0.530 RESID 90 (L): H 8.076 8.076 7.968 0.108 RESID 91 (L): N 123.148 123.148 120.545 2.603 RESID 91 (L): HA 3.498 3.498 3.726 -0.228 RESID 91 (L): CA 56.971 56.971 57.950 -0.980 RESID 91 (L): CB 41.823 41.823 40.976 0.847 RESID 91 (L): H 7.120 7.120 8.502 -1.382 RESID 92 (I): N 116.780 116.780 118.625 -1.845 RESID 92 (I): HA 3.265 3.265 3.587 -0.322 RESID 92 (I): CA 65.178 65.178 65.281 -0.103 RESID 92 (I): CB 38.209 38.209 37.484 0.725 RESID 92 (I): H 7.384 7.384 7.707 -0.323 RESID 93 (A): N 117.061 117.061 122.518 -5.457 RESID 93 (A): HA 3.930 3.930 3.996 -0.066 RESID 93 (A): CA 54.839 54.839 55.511 -0.672 RESID 93 (A): CB 18.125 18.125 18.126 -0.001 RESID 93 (A): H 7.437 7.437 8.764 -1.327 RESID 94 (K): N 116.036 116.036 118.722 -2.686 RESID 94 (K): HA 3.803 3.803 3.542 0.261 RESID 94 (K): CA 56.945 56.945 58.411 -1.466 RESID 94 (K): CB 31.047 31.047 31.591 -0.544 RESID 94 (K): H 7.012 7.012 7.830 -0.818 RESID 95 (W): N 118.700 118.700 116.711 1.989 RESID 95 (W): HA 4.814 4.814 4.493 0.321 RESID 95 (W): CA 57.136 57.136 59.433 -2.297 RESID 95 (W): CB 28.171 28.171 29.039 -0.868 RESID 95 (W): H 7.611 7.611 7.422 0.189 RESID 96 (R): N 113.031 113.031 116.123 -3.092 RESID 96 (R): HA 4.233 4.233 4.286 -0.053 RESID 96 (R): CA 56.234 56.234 58.049 -1.815 RESID 96 (R): CB 30.245 30.245 30.727 -0.482 RESID 96 (R): H 7.066 7.066 7.453 -0.387 RESID 97 (K): N 123.252 123.252 119.382 3.870 RESID 97 (K): HA 4.634 4.634 4.265 0.369 RESID 97 (K): CA 54.937 54.937 57.029 -2.092 RESID 97 (K): CB 34.166 34.166 32.832 1.334 RESID 97 (K): H 8.467 8.467 8.016 0.451 RESID 98 (T): N 119.993 119.993 114.565 5.428 RESID 98 (T): HA 4.224 4.224 4.427 -0.203 RESID 98 (T): CA 64.670 64.670 62.252 2.418 RESID 98 (T): CB 69.200 69.200 69.231 -0.031 RESID 98 (T): H 8.329 8.329 8.262 0.067 RESID 99 (G): N 116.645 116.645 113.200 3.445 RESID 99 (G): CA 45.047 45.047 44.843 0.204 RESID 99 (G): H 9.273 9.273 8.669 0.604 RESID 100 (Y): N 120.784 120.784 118.987 1.797 RESID 100 (Y): HA 4.704 4.704 4.782 -0.078 RESID 100 (Y): CA 57.697 57.697 55.877 1.820 RESID 100 (Y): CB 39.413 39.413 37.560 1.853 RESID 100 (Y): H 8.457 8.457 8.148 0.309 RESID 101 (E): N 119.482 119.482 122.279 -2.797 RESID 101 (E): HA 4.601 4.601 4.513 0.088 RESID 101 (E): CA 61.207 61.207 57.125 4.082 RESID 101 (E): CB 29.648 29.648 30.597 -0.949 RESID 101 (E): H 9.836 9.836 8.725 1.111 RESID 102 (K): N 115.179 115.179 120.683 -5.504 RESID 102 (K): HA 4.295 4.295 4.683 -0.388 RESID 102 (K): CA 54.207 54.207 55.409 -1.202 RESID 102 (K): CB 32.489 32.489 32.822 -0.333 RESID 102 (K): H 8.291 8.291 8.413 -0.122 RESID 103 (L): N 119.637 119.637 118.875 0.762 RESID 103 (L): HA 4.385 4.385 4.918 -0.533 RESID 103 (L): CA 56.549 56.549 54.081 2.467 RESID 103 (L): CB 43.864 43.864 44.591 -0.727 RESID 103 (L): H 7.642 7.642 7.897 -0.255 RESID 104 (C): N 129.651 129.651 116.850 12.801 RESID 104 (C): HA 4.498 4.498 5.086 -0.588 RESID 104 (C): CA 58.076 58.076 58.454 -0.378 RESID 104 (C): CB 32.301 32.301 28.220 4.081 RESID 104 (C): H 8.638 8.638 8.857 -0.219 RESID 105 (C): N 120.206 120.206 117.976 2.230 RESID 105 (C): HA 4.806 4.806 4.701 0.105 RESID 105 (C): CA 58.271 58.271 57.193 1.078 RESID 105 (C): CB 32.062 32.062 29.932 2.130 RESID 105 (C): H 8.158 8.158 7.857 0.301 RESID 106 (L): N 115.513 115.513 120.530 -5.017 RESID 106 (L): HA 4.054 4.054 4.235 -0.181 RESID 106 (L): CA 56.110 56.110 56.788 -0.678 RESID 106 (L): CB 41.227 41.227 42.145 -0.918 RESID 106 (L): H 8.466 8.466 7.987 0.479 RESID 107 (R): N 122.711 122.711 119.536 3.175 RESID 107 (R): HA 3.993 3.993 4.370 -0.377 RESID 107 (R): CA 58.311 58.311 56.292 2.019 RESID 107 (R): CB 28.965 28.965 29.800 -0.836 RESID 107 (R): H 8.131 8.131 8.209 -0.078 RESID 108 (C): N 119.055 119.055 118.026 1.029 RESID 108 (C): HA 4.101 4.101 4.727 -0.626 RESID 108 (C): CA 63.936 63.936 57.552 6.384 RESID 108 (C): CB 30.934 30.934 27.339 3.595 RESID 108 (C): H 8.010 8.010 7.905 0.105 RESID 109 (I): N 107.315 107.315 112.595 -5.280 RESID 109 (I): HA 4.684 4.684 4.500 0.184 RESID 109 (I): CA 60.483 60.483 61.152 -0.669 RESID 109 (I): CB 38.320 38.320 38.847 -0.527 RESID 109 (I): H 7.105 7.105 7.623 -0.518 RESID 110 (Q): N 122.468 122.468 119.083 3.385 RESID 110 (Q): HA 4.268 4.268 4.530 -0.262 RESID 110 (Q): CA 55.981 55.981 55.023 0.958 RESID 110 (Q): CB 29.656 29.656 33.391 -3.735 RESID 110 (Q): H 7.156 7.156 7.935 -0.779 RESID 111 (K): N 124.650 124.650 122.194 2.456 RESID 111 (K): HA 4.246 4.246 4.622 -0.376 RESID 111 (K): CA 56.546 56.546 55.718 0.828 RESID 111 (K): CB 32.846 32.846 33.595 -0.749 RESID 111 (K): H 8.522 8.522 8.422 0.100 RESID 112 (N): N 120.972 120.972 117.258 3.714 RESID 112 (N): HA 4.778 4.778 4.813 -0.035 RESID 112 (N): CA 52.902 52.902 53.625 -0.723 RESID 112 (N): CB 39.328 39.328 40.143 -0.815 RESID 112 (N): H 8.360 8.360 8.606 -0.246 RESID 113 (E): N 121.710 121.710 120.680 1.030 RESID 113 (E): HA 4.248 4.248 4.741 -0.493 RESID 113 (E): CA 58.611 58.611 55.500 3.111 RESID 113 (E): CB 29.590 29.590 31.390 -1.800 RESID 113 (E): H 9.023 9.023 8.506 0.517 RESID 114 (T): N 112.186 112.186 114.449 -2.263 RESID 114 (T): HA 4.321 4.321 4.616 -0.295 RESID 114 (T): CA 63.161 63.161 62.394 0.767 RESID 114 (T): CB 69.481 69.481 68.887 0.594 RESID 114 (T): H 8.112 8.112 8.553 -0.441 RESID 115 (N): N 119.112 119.112 119.956 -0.844 RESID 115 (N): HA 4.829 4.829 4.792 0.037 RESID 115 (N): CA 53.110 53.110 53.609 -0.499 RESID 115 (N): CB 38.659 38.659 40.065 -1.406 RESID 115 (N): H 8.047 8.047 8.575 -0.528 RESID 116 (N): N 117.175 117.175 119.402 -2.227 RESID 116 (N): HA 4.615 4.615 4.855 -0.240 RESID 116 (N): CA 53.965 53.965 53.089 0.876 RESID 116 (N): CB 38.173 38.173 39.660 -1.487 RESID 116 (N): H 8.364 8.364 8.190 0.174 RESID 117 (G): N 107.294 107.294 109.935 -2.641 RESID 117 (G): CA 45.882 45.882 44.883 0.999 RESID 117 (G): H 8.264 8.264 8.360 -0.096 RESID 118 (S): N 115.475 115.475 121.988 -6.513 RESID 118 (S): HA 4.586 4.586 4.590 -0.004 RESID 118 (S): CA 57.974 57.974 57.646 0.328 RESID 118 (S): CB 64.479 64.479 65.106 -0.627 RESID 118 (S): H 7.905 7.905 8.330 -0.425 RESID 119 (T): N 111.360 111.360 115.703 -4.343 RESID 119 (T): HA 4.450 4.450 4.118 0.332 RESID 119 (T): CA 61.215 61.215 62.471 -1.256 RESID 119 (T): CB 70.569 70.569 68.850 1.719 RESID 119 (T): H 8.044 8.044 8.033 0.011 RESID 120 (C): N 122.708 122.708 120.953 1.755 RESID 120 (C): HA 4.255 4.255 4.648 -0.393 RESID 120 (C): CA 61.469 61.469 57.948 3.521 RESID 120 (C): CB 30.892 30.892 28.653 2.239 RESID 120 (C): H 8.045 8.045 8.469 -0.424 RESID 121 (I): N 132.463 132.463 124.135 8.328 RESID 121 (I): HA 4.025 4.025 3.738 0.287 RESID 121 (I): CA 63.353 63.353 63.234 0.119 RESID 121 (I): CB 38.222 38.222 37.529 0.693 RESID 121 (I): H 8.237 8.237 8.443 -0.206 RESID 122 (C): N 123.931 123.931 117.469 6.462 RESID 122 (C): HA 4.233 4.233 3.879 0.354 RESID 122 (C): CA 60.230 60.230 60.361 -0.131 RESID 122 (C): CB 30.602 30.602 25.913 4.689 RESID 122 (C): H 9.355 9.355 7.477 1.878 RESID 123 (R): N 119.561 119.561 120.596 -1.035 RESID 123 (R): HA 4.150 4.150 4.347 -0.197 RESID 123 (R): CA 53.177 53.177 58.347 -5.170 RESID 123 (R): CB 27.961 27.961 30.638 -2.677 RESID 123 (R): H 7.677 7.677 7.726 -0.049 RESID 124 (V): N 122.794 122.794 120.864 1.930 RESID 124 (V): HA 4.081 4.081 4.087 -0.006 RESID 124 (V): CA 60.647 60.647 59.849 0.798 RESID 124 (V): CB 32.857 32.857 30.890 1.967 RESID 124 (V): H 7.578 7.578 7.193 0.385 RESID 125 (P): HA 4.263 4.263 4.551 -0.288 RESID 125 (P): CA 63.268 63.268 62.580 0.688 RESID 125 (P): CB 32.379 32.379 32.903 -0.524 RESID 126 (R): N 128.350 128.350 119.180 9.170 RESID 126 (R): HA 3.912 3.912 4.110 -0.198 RESID 126 (R): CA 59.653 59.653 59.420 0.233 RESID 126 (R): CB 29.339 29.339 29.216 0.123 RESID 126 (R): H 9.534 9.534 8.781 0.753 RESID 127 (A): N 119.169 119.169 122.090 -2.921 RESID 127 (A): HA 4.192 4.192 4.133 0.059 RESID 127 (A): CA 55.227 55.227 55.171 0.056 RESID 127 (A): CB 18.363 18.363 18.059 0.304 RESID 127 (A): H 9.263 9.263 8.363 0.900 RESID 128 (Q): N 117.345 117.345 118.283 -0.938 RESID 128 (Q): HA 4.209 4.209 4.095 0.114 RESID 128 (Q): CA 58.506 58.506 58.811 -0.305 RESID 128 (Q): CB 28.220 28.220 28.293 -0.073 RESID 128 (Q): H 7.448 7.448 8.448 -1.000 RESID 129 (L): N 120.561 120.561 120.221 0.340 RESID 129 (L): HA 4.088 4.088 3.920 0.168 RESID 129 (L): CA 57.952 57.952 57.854 0.098 RESID 129 (L): CB 41.817 41.817 41.770 0.047 RESID 129 (L): H 7.622 7.622 7.496 0.126 RESID 130 (E): N 119.122 119.122 118.484 0.638 RESID 130 (E): HA 3.956 3.956 3.924 0.032 RESID 130 (E): CA 59.353 59.353 59.825 -0.472 RESID 130 (E): CB 29.337 29.337 29.157 0.180 RESID 130 (E): H 8.656 8.656 8.623 0.033 RESID 131 (E): N 121.469 121.469 119.156 2.313 RESID 131 (E): HA 4.163 4.163 3.994 0.169 RESID 131 (E): CA 59.288 59.288 59.882 -0.594 RESID 131 (E): CB 29.422 29.422 29.559 -0.137 RESID 131 (E): H 7.922 7.922 7.790 0.132 RESID 132 (E): N 119.241 119.241 118.715 0.526 RESID 132 (E): HA 3.998 3.998 4.072 -0.074 RESID 132 (E): CA 59.327 59.327 59.185 0.142 RESID 132 (E): CB 29.421 29.421 29.274 0.147 RESID 132 (E): H 8.099 8.099 7.508 0.591 RESID 133 (A): N 121.302 121.302 122.001 -0.699 RESID 133 (A): HA 4.053 4.053 4.023 0.030 RESID 133 (A): CA 54.973 54.973 55.174 -0.201 RESID 133 (A): CB 18.154 18.154 18.363 -0.209 RESID 133 (A): H 7.795 7.795 7.551 0.244 RESID 134 (R): N 118.757 118.757 117.328 1.429 RESID 134 (R): HA 4.143 4.143 4.101 0.042 RESID 134 (R): CA 59.438 59.438 58.596 0.842 RESID 134 (R): CB 30.148 30.148 29.742 0.406 RESID 134 (R): H 8.145 8.145 8.039 0.106 RESID 135 (K): N 119.496 119.496 119.554 -0.058 RESID 135 (K): HA 4.073 4.073 4.202 -0.129 RESID 135 (K): CA 59.327 59.327 58.217 1.110 RESID 135 (K): CB 32.539 32.539 32.317 0.222 RESID 135 (K): H 8.036 8.036 7.739 0.297 RESID 136 (K): N 116.645 116.645 117.224 -0.579 RESID 136 (K): HA 4.362 4.362 4.468 -0.106 RESID 136 (K): CA 56.575 56.575 55.472 1.103 RESID 136 (K): CB 33.629 33.629 32.222 1.407 RESID 136 (K): H 7.682 7.682 7.515 0.167 RESID 137 (G): N 109.349 109.349 109.398 -0.049 RESID 137 (G): CA 46.358 46.358 46.225 0.133 RESID 137 (G): H 8.064 8.064 7.763 0.301 RESID 138 (T): N 112.870 112.870 112.727 0.143 RESID 138 (T): HA 4.735 4.735 4.685 0.050 RESID 138 (T): CA 59.308 59.308 60.550 -1.242 RESID 138 (T): CB 70.755 70.755 71.039 -0.284 RESID 138 (T): H 8.111 8.111 7.998 0.113 RESID 139 (Q): N 118.177 118.177 119.150 -0.973 RESID 139 (Q): HA 4.609 4.609 4.649 -0.040 RESID 139 (Q): CA 54.435 54.435 55.082 -0.647 RESID 139 (Q): CB 30.777 30.777 31.739 -0.962 RESID 139 (Q): H 8.227 8.227 8.224 0.003 RESID 140 (V): N 123.601 123.601 118.459 5.142 RESID 140 (V): HA 3.790 3.790 4.399 -0.609 RESID 140 (V): CA 63.934 63.934 61.996 1.938 RESID 140 (V): CB 32.154 32.154 33.837 -1.683 RESID 140 (V): H 8.839 8.839 8.476 0.363 RESID 141 (S): HA 4.524 4.524 4.674 -0.150 RESID 141 (S): CA 57.841 57.841 57.783 0.058 RESID 141 (S): CB 64.174 64.174 63.823 0.351 RESID 142 (F): N 123.726 123.726 126.006 -2.280 RESID 142 (F): HA 4.458 4.458 4.705 -0.247 RESID 142 (F): CA 58.673 58.673 57.899 0.774 RESID 142 (F): CB 40.055 40.055 41.291 -1.236 RESID 142 (F): H 7.534 7.534 8.251 -0.717 RESID 143 (H): N 126.548 126.548 119.398 7.150 RESID 143 (H): HA 4.336 4.336 4.436 -0.100 RESID 143 (H): CA 56.837 56.837 56.080 0.758 RESID 143 (H): CB 31.949 31.949 32.273 -0.324 RESID 143 (H): H 8.308 8.308 7.171 1.137 RESID 144 (Q): N 115.094 115.094 116.290 -1.196 RESID 144 (Q): HA 4.433 4.433 4.430 0.003 RESID 144 (Q): CA 54.210 54.210 53.372 0.838 RESID 144 (Q): CB 32.925 32.925 31.605 1.320 RESID 144 (Q): H 7.203 7.203 6.953 0.250 RESID 145 (C): N 123.088 123.088 118.039 5.049 RESID 145 (C): HA 4.961 4.961 5.009 -0.048 RESID 145 (C): CA 57.978 57.978 56.861 1.117 RESID 145 (C): CB 33.555 33.555 29.848 3.707 RESID 145 (C): H 8.668 8.668 8.549 0.119 RESID 146 (V): N 113.265 113.265 121.228 -7.963 RESID 146 (V): HA 4.238 4.238 4.183 0.055 RESID 146 (V): CA 64.001 64.001 64.992 -0.991 RESID 146 (V): CB 32.157 32.157 32.264 -0.107 RESID 146 (V): H 8.198 8.198 8.445 -0.247 RESID 147 (H): N 120.556 120.556 118.221 2.335 RESID 147 (H): HA 4.604 4.604 4.353 0.251 RESID 147 (H): CA 58.708 58.708 58.327 0.381 RESID 147 (H): CB 32.204 32.204 29.332 2.872 RESID 147 (H): H 7.151 7.151 8.344 -1.193 RESID 148 (C): N 112.110 112.110 112.224 -0.114 RESID 148 (C): HA 4.889 4.889 4.825 0.064 RESID 148 (C): CA 57.952 57.952 55.622 2.330 RESID 148 (C): CB 32.956 32.956 30.234 2.722 RESID 148 (C): H 7.413 7.413 7.264 0.149 RESID 149 (G): N 112.797 112.797 108.221 4.576 RESID 149 (G): CA 45.327 45.327 44.299 1.028 RESID 149 (G): H 6.949 6.949 8.283 -1.334 RESID 150 (C): N 127.277 127.277 120.327 6.950 RESID 150 (C): HA 3.932 3.932 4.558 -0.626 RESID 150 (C): CA 61.362 61.362 57.389 3.973 RESID 150 (C): CB 30.632 30.632 29.424 1.208 RESID 150 (C): H 8.240 8.240 7.136 1.104 RESID 151 (R): N 125.476 125.476 126.559 -1.083 RESID 151 (R): HA 4.775 4.775 4.334 0.441 RESID 151 (R): CA 56.164 56.164 55.394 0.770 RESID 151 (R): CB 30.354 30.354 29.650 0.704 RESID 151 (R): H 8.492 8.492 8.633 -0.141 RESID 152 (G): N 117.275 117.275 108.563 8.712 RESID 152 (G): CA 45.523 45.523 45.237 0.286 RESID 152 (G): H 9.812 9.812 7.971 1.841 RESID 153 (C): N 126.187 126.187 118.679 7.508 RESID 153 (C): HA 4.842 4.842 4.835 0.007 RESID 153 (C): CA 57.130 57.130 55.775 1.355 RESID 153 (C): CB 31.368 31.368 28.027 3.341 RESID 153 (C): H 8.930 8.930 8.228 0.702 RESID 154 (A): N 125.869 125.869 125.510 0.359 RESID 154 (A): HA 4.159 4.159 4.974 -0.815 RESID 154 (A): CA 53.187 53.187 51.587 1.600 RESID 154 (A): CB 18.937 18.937 21.442 -2.505 RESID 154 (A): H 8.616 8.616 8.485 0.131 RESID 155 (S): N 116.724 116.724 118.349 -1.625 RESID 155 (S): HA 4.283 4.283 4.646 -0.363 RESID 155 (S): CA 60.136 60.136 58.961 1.175 RESID 155 (S): CB 63.575 63.575 63.717 -0.141 RESID 155 (S): H 9.358 9.358 8.746 0.612 RESID 156 (T): N 111.893 111.893 113.433 -1.540 RESID 156 (T): HA 4.358 4.358 4.452 -0.094 RESID 156 (T): CA 61.264 61.264 62.980 -1.716 RESID 156 (T): CB 69.999 69.999 70.121 -0.121 RESID 156 (T): H 7.638 7.638 7.980 -0.342 N HA C CA CB H RESID 1 (S): -0.976 -0.022 ----- -0.496 -0.812 0.290 RESID 2 (P): ----- 0.013 ----- -0.965 0.039 ----- RESID 3 (R): 2.417 -0.197 ----- 0.751 0.066 0.185 RESID 4 (I): 1.316 -0.080 ----- -0.200 -0.516 0.220 RESID 5 (K): -0.352 -0.061 ----- 0.292 -0.580 -0.307 RESID 6 (T): 0.561 -0.323 ----- 0.293 -0.376 0.259 RESID 7 (R): 1.991 -0.264 ----- 0.636 -0.633 -0.019 RESID 8 (R): 1.602 -0.160 ----- -0.373 1.044 -0.114 RESID 9 (S): 4.728 -0.161 ----- 0.534 0.364 0.423 RESID 10 (K): 0.793 -0.164 ----- 0.708 -0.940 0.279 RESID 11 (P): ----- -0.249 ----- 0.237 -0.727 ----- RESID 12 (A): 1.202 -0.402 ----- 0.719 1.075 0.124 RESID 13 (P): ----- -0.236 ----- 0.306 0.386 ----- RESID 14 (D): -1.026 0.077 ----- -1.243 0.837 -0.486 RESID 15 (G): 5.003 ----- ----- -1.698 ----- 0.214 RESID 16 (F): 0.586 -0.135 ----- 1.142 0.550 -0.176 RESID 17 (E): -3.809 -0.073 ----- -0.233 -0.833 0.912 RESID 18 (K): -1.631 0.085 ----- -0.256 -0.013 -0.492 RESID 19 (I): -0.631 0.016 ----- 1.064 0.999 -0.454 RESID 20 (K): 1.850 -0.230 ----- 1.051 -0.337 0.102 RESID 21 (P): ----- -0.292 ----- 1.718 -0.682 ----- RESID 22 (T): -0.613 -0.197 ----- -0.134 0.563 -1.032 RESID 23 (L): -0.113 0.342 ----- 0.855 -1.351 0.522 RESID 24 (T): 4.152 0.044 ----- 0.833 0.598 1.617 RESID 25 (D): 1.126 0.101 ----- 0.523 -0.060 -0.003 RESID 26 (F): -2.326 0.364 ----- 0.041 0.591 -0.042 RESID 27 (E): 0.726 0.114 ----- 0.095 0.475 0.166 RESID 28 (I): 1.000 -0.043 ----- -0.141 0.317 1.122 RESID 29 (Q): -1.258 0.134 ----- 0.919 1.119 0.551 RESID 30 (L): 0.764 -0.013 ----- 0.500 0.541 -0.244 RESID 31 (R): 0.931 0.212 ----- -0.913 0.287 -0.435 RESID 32 (D): 0.235 0.101 ----- -0.601 -0.459 0.647 RESID 33 (A): -0.160 0.349 ----- -0.887 0.316 0.545 RESID 34 (Q): -2.257 0.112 ----- -2.091 0.948 -0.859 RESID 35 (K): 2.482 -0.100 ----- -0.145 0.305 -0.555 RESID 36 (D): -0.086 0.244 ----- -2.120 0.226 -0.074 RESID 37 (K): 3.775 0.341 ----- -1.501 0.171 1.052 RESID 38 (S): 3.417 0.041 ----- 0.884 -1.050 0.782 RESID 39 (S): 2.438 0.429 ----- -1.810 0.955 -0.312 RESID 40 (K): 0.835 -0.173 ----- 1.269 -1.379 0.084 RESID 41 (L): -1.105 -0.404 ----- 0.549 0.158 -0.466 RESID 42 (A): -0.479 -0.312 ----- 0.662 -0.305 -0.100 RESID 43 (A): 0.048 -0.312 ----- 1.160 -0.620 0.616 RESID 44 (K): 0.333 0.428 ----- -0.343 1.640 -0.161 RESID 45 (S): 2.434 -0.018 ----- -0.389 0.262 -0.070 RESID 46 (N): 0.897 0.145 ----- -2.041 -0.348 0.063 RESID 47 (E): -0.048 0.626 ----- 0.107 0.231 -0.233 RESID 48 (Q): 0.377 0.225 ----- -0.413 0.401 0.002 RESID 49 (L): 0.232 0.240 ----- -0.133 -0.290 -0.111 RESID 50 (W): 1.192 0.161 ----- -0.567 0.861 0.439 RESID 51 (E): 0.802 0.060 ----- 0.503 0.383 0.235 RESID 52 (I): -0.883 -0.058 ----- 0.284 0.449 0.364 RESID 53 (M): 1.234 0.404 ----- -0.445 -0.008 0.509 RESID 54 (Q): 1.657 0.270 ----- 0.512 -1.290 0.387 RESID 55 (L): 1.845 0.088 ----- 0.592 0.746 0.110 RESID 56 (H): -0.010 0.127 ----- 0.704 0.972 0.574 RESID 57 (H): 1.325 -0.214 ----- 1.929 -1.386 0.510 RESID 58 (Q): -0.272 0.022 ----- 0.203 0.076 1.117 RESID 59 (R): 2.227 -0.295 ----- 1.335 ----- 0.472 RESID 60 (S): -0.685 0.343 ----- 3.300 0.675 -0.568 RESID 61 (R): 1.729 0.016 ----- -0.118 -0.880 0.984 RESID 62 (Y): 3.437 0.380 ----- -1.082 -0.214 0.571 RESID 63 (I): 0.676 -0.309 ----- 0.160 -0.329 -0.495 RESID 64 (Y): 0.019 0.200 ----- 0.239 1.360 -0.067 RESID 65 (T): 0.908 -0.530 ----- 0.931 -0.429 0.725 RESID 66 (L): 0.436 -0.479 ----- 0.398 2.254 0.630 RESID 67 (Y): -3.760 0.230 ----- -0.794 0.927 -0.399 RESID 68 (Y): -1.414 -0.605 ----- 1.999 -0.689 0.810 RESID 69 (K): -4.025 0.059 ----- -0.131 -1.758 -0.366 RESID 70 (R): -3.983 0.091 ----- -0.559 0.249 0.340 RESID 71 (K): -1.130 0.299 ----- 0.119 -1.615 -0.958 RESID 72 (A): -3.351 -0.003 ----- 0.620 1.883 0.931 RESID 73 (I): -9.633 ----- ----- ----- 1.384 -0.324 RESID 74 (S): 0.186 -0.398 ----- -0.047 0.601 0.292 RESID 75 (K): -2.886 -0.349 ----- -0.411 -0.092 -0.116 RESID 76 (D): -2.665 0.019 ----- -0.170 0.061 -0.433 RESID 77 (L): 0.227 0.057 ----- 0.047 ----- 0.592 RESID 78 (Y): 1.691 -0.244 ----- 2.180 0.489 -0.086 RESID 79 (D): -2.503 0.057 ----- -0.378 -0.783 0.551 RESID 80 (W): 0.856 0.018 ----- 0.576 0.659 -0.579 RESID 81 (L): 1.098 1.215 ----- 0.770 0.255 0.857 RESID 82 (I): -0.077 0.112 ----- -0.286 -0.132 0.298 RESID 83 (K): 5.878 -0.220 ----- 2.302 -0.731 0.626 RESID 84 (E): -3.028 -0.494 ----- 0.834 0.766 0.952 RESID 85 (K): -7.336 -0.175 ----- 0.706 -3.034 -0.154 RESID 86 (Y): -2.664 -0.349 ----- 2.474 -1.216 0.465 RESID 87 (A): -5.665 0.442 ----- -1.534 1.515 -0.686 RESID 88 (D): -1.047 -0.324 ----- -0.159 -1.154 -0.610 RESID 89 (K): -0.731 -0.223 ----- 0.051 0.532 -0.322 RESID 90 (L): -1.735 0.025 ----- -0.826 -0.530 0.108 RESID 91 (L): 2.603 -0.228 ----- -0.980 0.847 -1.382 RESID 92 (I): -1.845 -0.322 ----- -0.103 0.725 -0.323 RESID 93 (A): -5.457 -0.066 ----- -0.672 -0.001 -1.327 RESID 94 (K): -2.686 0.261 ----- -1.466 -0.544 -0.818 RESID 95 (W): 1.989 0.321 ----- -2.297 -0.868 0.189 RESID 96 (R): -3.092 -0.053 ----- -1.815 -0.482 -0.387 RESID 97 (K): 3.870 0.369 ----- -2.092 1.334 0.451 RESID 98 (T): 5.428 -0.203 ----- 2.418 -0.031 0.067 RESID 99 (G): 3.445 ----- ----- 0.204 ----- 0.604 RESID 100 (Y): 1.797 -0.078 ----- 1.820 1.853 0.309 RESID 101 (E): -2.797 0.088 ----- 4.082 -0.949 1.111 RESID 102 (K): -5.504 -0.388 ----- -1.202 -0.333 -0.122 RESID 103 (L): 0.762 -0.533 ----- 2.467 -0.727 -0.255 RESID 104 (C): 12.801 -0.588 ----- -0.378 4.081 -0.219 RESID 105 (C): 2.230 0.105 ----- 1.078 2.130 0.301 RESID 106 (L): -5.017 -0.181 ----- -0.678 -0.918 0.479 RESID 107 (R): 3.175 -0.377 ----- 2.019 -0.836 -0.078 RESID 108 (C): 1.029 -0.626 ----- 6.384 3.595 0.105 RESID 109 (I): -5.280 0.184 ----- -0.669 -0.527 -0.518 RESID 110 (Q): 3.385 -0.262 ----- 0.958 -3.735 -0.779 RESID 111 (K): 2.456 -0.376 ----- 0.828 -0.749 0.100 RESID 112 (N): 3.714 -0.035 ----- -0.723 -0.815 -0.246 RESID 113 (E): 1.030 -0.493 ----- 3.111 -1.800 0.517 RESID 114 (T): -2.263 -0.295 ----- 0.767 0.594 -0.441 RESID 115 (N): -0.844 0.037 ----- -0.499 -1.406 -0.528 RESID 116 (N): -2.227 -0.240 ----- 0.876 -1.487 0.174 RESID 117 (G): -2.641 ----- ----- 0.999 ----- -0.096 RESID 118 (S): -6.513 -0.004 ----- 0.328 -0.627 -0.425 RESID 119 (T): -4.343 0.332 ----- -1.256 1.719 0.011 RESID 120 (C): 1.755 -0.393 ----- 3.521 2.239 -0.424 RESID 121 (I): 8.328 0.287 ----- 0.119 0.693 -0.206 RESID 122 (C): 6.462 0.354 ----- -0.131 4.689 1.878 RESID 123 (R): -1.035 -0.197 ----- -5.170 -2.677 -0.049 RESID 124 (V): 1.930 -0.006 ----- 0.798 1.967 0.385 RESID 125 (P): ----- -0.288 ----- 0.688 -0.524 ----- RESID 126 (R): 9.170 -0.198 ----- 0.233 0.123 0.753 RESID 127 (A): -2.921 0.059 ----- 0.056 0.304 0.900 RESID 128 (Q): -0.938 0.114 ----- -0.305 -0.073 -1.000 RESID 129 (L): 0.340 0.168 ----- 0.098 0.047 0.126 RESID 130 (E): 0.638 0.032 ----- -0.472 0.180 0.033 RESID 131 (E): 2.313 0.169 ----- -0.594 -0.137 0.132 RESID 132 (E): 0.526 -0.074 ----- 0.142 0.147 0.591 RESID 133 (A): -0.699 0.030 ----- -0.201 -0.209 0.244 RESID 134 (R): 1.429 0.042 ----- 0.842 0.406 0.106 RESID 135 (K): -0.058 -0.129 ----- 1.110 0.222 0.297 RESID 136 (K): -0.579 -0.106 ----- 1.103 1.407 0.167 RESID 137 (G): -0.049 ----- ----- 0.133 ----- 0.301 RESID 138 (T): 0.143 0.050 ----- -1.242 -0.284 0.113 RESID 139 (Q): -0.973 -0.040 ----- -0.647 -0.962 0.003 RESID 140 (V): 5.142 -0.609 ----- 1.938 -1.683 0.363 RESID 141 (S): ----- -0.150 ----- 0.058 0.351 ----- RESID 142 (F): -2.280 -0.247 ----- 0.774 -1.236 -0.717 RESID 143 (H): 7.150 -0.100 ----- 0.758 -0.324 1.137 RESID 144 (Q): -1.196 0.003 ----- 0.838 1.320 0.250 RESID 145 (C): 5.049 -0.048 ----- 1.117 3.707 0.119 RESID 146 (V): -7.963 0.055 ----- -0.991 -0.107 -0.247 RESID 147 (H): 2.335 0.251 ----- 0.381 2.872 -1.193 RESID 148 (C): -0.114 0.064 ----- 2.330 2.722 0.149 RESID 149 (G): 4.576 ----- ----- 1.028 ----- -1.334 RESID 150 (C): 6.950 -0.626 ----- 3.973 1.208 1.104 RESID 151 (R): -1.083 0.441 ----- 0.770 0.704 -0.141 RESID 152 (G): 8.712 ----- ----- 0.286 ----- 1.841 RESID 153 (C): 7.508 0.007 ----- 1.355 3.341 0.702 RESID 154 (A): 0.359 -0.815 ----- 1.600 -2.505 0.131 RESID 155 (S): -1.625 -0.363 ----- 1.175 -0.141 0.612 RESID 156 (T): -1.540 -0.094 ----- -1.716 -0.121 -0.342 DATA CS_STAT_INFO N RMS: 3.303 ppm Count: 150 Average Difference: -0.375 +/- 3.292 ppm DATA CS_STAT_INFO HA RMS: 0.322 ppm Count: 163 Average Difference: 0.032 +/- 0.322 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.371 ppm Count: 156 Average Difference: -0.272 +/- 1.348 ppm DATA CS_STAT_INFO CB RMS: 1.265 ppm Count: 148 Average Difference: -0.147 +/- 1.260 ppm DATA CS_STAT_INFO HN RMS: 0.590 ppm Count: 150 Average Difference: -0.104 +/- 0.583 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 0 (G): CA 43.750 43.750 44.710 -0.960 RESID 1 (S): N 117.201 117.201 115.318 1.883 RESID 1 (S): HA 4.809 4.809 4.665 0.144 RESID 1 (S): CA 56.525 56.525 56.802 -0.277 RESID 1 (S): CB 63.385 63.385 65.261 -1.876 RESID 1 (S): H 8.381 8.381 8.213 0.169 RESID 2 (P): HA 4.468 4.468 4.527 -0.059 RESID 2 (P): CA 63.292 63.292 62.877 0.415 RESID 2 (P): CB 32.174 32.174 31.886 0.288 RESID 3 (R): N 121.649 121.649 123.449 -1.800 RESID 3 (R): HA 4.324 4.324 4.665 -0.341 RESID 3 (R): CA 56.226 56.226 55.982 0.244 RESID 3 (R): CB 30.732 30.732 32.343 -1.611 RESID 3 (R): H 8.428 8.428 8.604 -0.176 RESID 4 (I): N 122.500 122.500 124.962 -2.462 RESID 4 (I): HA 4.181 4.181 4.370 -0.189 RESID 4 (I): CA 60.943 60.943 62.239 -1.296 RESID 4 (I): CB 38.751 38.751 38.678 0.073 RESID 4 (I): H 8.165 8.165 8.505 -0.340 RESID 5 (K): N 126.237 126.237 121.115 5.122 RESID 5 (K): HA 4.402 4.402 4.544 -0.142 RESID 5 (K): CA 56.422 56.422 56.836 -0.414 RESID 5 (K): CB 33.130 33.130 33.392 -0.262 RESID 5 (K): H 8.500 8.500 8.240 0.260 RESID 6 (T): N 116.495 116.495 113.959 2.536 RESID 6 (T): HA 4.323 4.323 4.655 -0.332 RESID 6 (T): CA 61.918 61.918 61.768 0.150 RESID 6 (T): CB 69.963 69.963 68.733 1.230 RESID 6 (T): H 8.194 8.194 7.954 0.240 RESID 7 (R): N 124.128 124.128 124.360 -0.232 RESID 7 (R): HA 4.396 4.396 4.424 -0.028 RESID 7 (R): CA 56.128 56.128 56.334 -0.207 RESID 7 (R): CB 30.953 30.953 31.315 -0.362 RESID 7 (R): H 8.458 8.458 8.600 -0.142 RESID 8 (R): N 123.384 123.384 121.339 2.045 RESID 8 (R): HA 4.424 4.424 4.588 -0.164 RESID 8 (R): CA 56.011 56.011 55.672 0.339 RESID 8 (R): CB 31.058 31.058 31.684 -0.626 RESID 8 (R): H 8.526 8.526 8.339 0.187 RESID 9 (S): N 118.446 118.446 116.135 2.311 RESID 9 (S): HA 4.473 4.473 4.837 -0.364 RESID 9 (S): CA 58.568 58.568 57.789 0.779 RESID 9 (S): CB 63.986 63.986 64.954 -0.968 RESID 9 (S): H 8.450 8.450 8.334 0.116 RESID 10 (K): N 124.117 124.117 122.650 1.467 RESID 10 (K): HA 4.673 4.673 4.660 0.013 RESID 10 (K): CA 54.412 54.412 53.966 0.446 RESID 10 (K): CB 32.693 32.693 32.549 0.144 RESID 10 (K): H 8.426 8.426 8.341 0.085 RESID 11 (P): HA 4.360 4.360 4.482 -0.122 RESID 11 (P): CA 62.861 62.861 62.362 0.499 RESID 11 (P): CB 32.106 32.106 32.282 -0.177 RESID 12 (A): N 124.420 124.420 121.033 3.387 RESID 12 (A): HA 2.889 2.889 2.726 0.163 RESID 12 (A): CA 49.735 49.735 50.893 -1.158 RESID 12 (A): CB 18.066 18.066 16.533 1.533 RESID 12 (A): H 7.890 7.890 7.784 0.106 RESID 13 (P): HA 4.207 4.207 4.442 -0.235 RESID 13 (P): CA 62.111 62.111 61.696 0.415 RESID 13 (P): CB 32.582 32.582 32.391 0.191 RESID 14 (D): N 119.535 119.535 120.336 -0.801 RESID 14 (D): HA 4.379 4.379 4.288 0.091 RESID 14 (D): CA 56.427 56.427 58.065 -1.638 RESID 14 (D): CB 41.177 41.177 40.348 0.829 RESID 14 (D): H 8.206 8.206 8.691 -0.485 RESID 15 (G): N 113.273 113.273 108.260 5.013 RESID 15 (G): CA 45.146 45.146 46.798 -1.653 RESID 15 (G): H 8.723 8.723 8.505 0.218 RESID 16 (F): N 123.113 123.113 122.828 0.285 RESID 16 (F): HA 4.125 4.125 4.228 -0.103 RESID 16 (F): CA 60.715 60.715 59.533 1.182 RESID 16 (F): CB 39.639 39.639 39.113 0.526 RESID 16 (F): H 8.127 8.127 8.325 -0.198 RESID 17 (E): N 115.695 115.695 119.532 -3.837 RESID 17 (E): HA 3.768 3.768 3.832 -0.064 RESID 17 (E): CA 59.234 59.234 59.285 -0.051 RESID 17 (E): CB 28.495 28.495 29.240 -0.745 RESID 17 (E): H 9.088 9.088 8.048 1.040 RESID 18 (K): N 115.887 115.887 118.178 -2.291 RESID 18 (K): HA 4.165 4.165 4.061 0.104 RESID 18 (K): CA 58.249 58.249 58.815 -0.565 RESID 18 (K): CB 32.725 32.725 32.732 -0.007 RESID 18 (K): H 7.285 7.285 7.822 -0.537 RESID 19 (I): N 110.277 110.277 111.205 -0.928 RESID 19 (I): HA 4.722 4.722 4.677 0.045 RESID 19 (I): CA 61.093 61.093 59.860 1.233 RESID 19 (I): CB 39.139 39.139 38.104 1.035 RESID 19 (I): H 7.031 7.031 7.429 -0.398 RESID 20 (K): N 124.540 124.540 122.899 1.641 RESID 20 (K): HA 3.603 3.603 3.722 -0.119 RESID 20 (K): CA 60.917 60.917 59.330 1.587 RESID 20 (K): CB 30.210 30.210 30.699 -0.489 RESID 20 (K): H 7.666 7.666 7.439 0.227 RESID 21 (P): HA 4.292 4.292 4.527 -0.235 RESID 21 (P): CA 66.990 66.990 65.048 1.942 RESID 21 (P): CB 30.779 30.779 31.826 -1.047 RESID 22 (T): N 114.917 114.917 115.133 -0.216 RESID 22 (T): HA 3.866 3.866 4.081 -0.215 RESID 22 (T): CA 66.575 66.575 66.354 0.221 RESID 22 (T): CB 68.731 68.731 68.575 0.156 RESID 22 (T): H 7.331 7.331 8.229 -0.898 RESID 23 (L): N 120.152 120.152 120.239 -0.087 RESID 23 (L): HA 4.397 4.397 3.926 0.471 RESID 23 (L): CA 58.740 58.740 57.775 0.965 RESID 23 (L): CB 40.489 40.489 41.908 -1.419 RESID 23 (L): H 7.991 7.991 7.571 0.420 RESID 24 (T): N 119.365 119.365 115.215 4.150 RESID 24 (T): HA 4.095 4.095 4.008 0.087 RESID 24 (T): CA 66.834 66.834 66.077 0.757 RESID 24 (T): CB 68.614 68.614 67.919 0.695 RESID 24 (T): H 9.175 9.175 7.494 1.681 RESID 25 (D): N 122.865 122.865 121.434 1.431 RESID 25 (D): HA 4.483 4.483 4.390 0.093 RESID 25 (D): CA 58.158 58.158 57.383 0.775 RESID 25 (D): CB 40.329 40.329 40.410 -0.082 RESID 25 (D): H 7.714 7.714 7.673 0.041 RESID 26 (F): N 116.182 116.182 118.585 -2.403 RESID 26 (F): HA 4.457 4.457 4.078 0.379 RESID 26 (F): CA 62.531 62.531 62.108 0.423 RESID 26 (F): CB 39.468 39.468 38.800 0.668 RESID 26 (F): H 7.816 7.816 7.913 -0.097 RESID 27 (E): N 120.107 120.107 119.313 0.794 RESID 27 (E): HA 4.113 4.113 4.013 0.100 RESID 27 (E): CA 59.852 59.852 59.781 0.071 RESID 27 (E): CB 29.692 29.692 29.235 0.457 RESID 27 (E): H 8.068 8.068 7.856 0.212 RESID 28 (I): N 121.494 121.494 119.908 1.586 RESID 28 (I): HA 3.718 3.718 3.738 -0.020 RESID 28 (I): CA 65.002 65.002 65.054 -0.052 RESID 28 (I): CB 38.023 38.023 37.834 0.188 RESID 28 (I): H 8.531 8.531 7.421 1.110 RESID 29 (Q): N 118.941 118.941 120.080 -1.139 RESID 29 (Q): HA 4.180 4.180 3.992 0.188 RESID 29 (Q): CA 59.507 59.507 59.218 0.289 RESID 29 (Q): CB 29.783 29.783 28.795 0.988 RESID 29 (Q): H 8.117 8.117 7.498 0.619 RESID 30 (L): N 121.724 121.724 120.981 0.743 RESID 30 (L): HA 4.032 4.032 4.042 -0.010 RESID 30 (L): CA 58.333 58.333 58.124 0.209 RESID 30 (L): CB 42.339 42.339 41.995 0.344 RESID 30 (L): H 8.677 8.677 8.669 0.008 RESID 31 (R): N 120.629 120.629 119.573 1.056 RESID 31 (R): HA 4.105 4.105 3.866 0.239 RESID 31 (R): CA 59.340 59.340 60.432 -1.092 RESID 31 (R): CB 30.044 30.044 29.801 0.243 RESID 31 (R): H 8.227 8.227 8.598 -0.371 RESID 32 (D): N 120.233 120.233 119.809 0.424 RESID 32 (D): HA 4.484 4.484 4.373 0.111 RESID 32 (D): CA 57.199 57.199 58.316 -1.117 RESID 32 (D): CB 40.202 40.202 40.566 -0.365 RESID 32 (D): H 8.407 8.407 7.684 0.723 RESID 33 (A): N 121.939 121.939 121.621 0.318 RESID 33 (A): HA 4.321 4.321 4.106 0.215 RESID 33 (A): CA 54.207 54.207 55.046 -0.839 RESID 33 (A): CB 18.738 18.738 18.385 0.353 RESID 33 (A): H 8.057 8.057 7.435 0.622 RESID 34 (Q): N 114.736 114.736 117.016 -2.280 RESID 34 (Q): HA 4.248 4.248 4.123 0.125 RESID 34 (Q): CA 56.567 56.567 58.637 -2.070 RESID 34 (Q): CB 29.743 29.743 28.841 0.902 RESID 34 (Q): H 7.746 7.746 8.557 -0.811 RESID 35 (K): N 120.534 120.534 118.380 2.154 RESID 35 (K): HA 4.232 4.232 4.349 -0.117 RESID 35 (K): CA 57.427 57.427 58.063 -0.636 RESID 35 (K): CB 32.887 32.887 32.948 -0.061 RESID 35 (K): H 7.570 7.570 8.146 -0.576 RESID 36 (D): N 120.943 120.943 121.482 -0.539 RESID 36 (D): HA 4.595 4.595 4.394 0.201 RESID 36 (D): CA 54.983 54.983 57.375 -2.392 RESID 36 (D): CB 41.129 41.129 40.328 0.801 RESID 36 (D): H 8.375 8.375 8.716 -0.341 RESID 37 (K): N 122.598 122.598 119.513 3.085 RESID 37 (K): HA 4.365 4.365 4.061 0.304 RESID 37 (K): CA 56.725 56.725 58.875 -2.150 RESID 37 (K): CB 32.823 32.823 32.536 0.287 RESID 37 (K): H 8.446 8.446 7.498 0.948 RESID 38 (S): N 115.849 115.849 112.633 3.216 RESID 38 (S): HA 4.423 4.423 4.566 -0.143 RESID 38 (S): CA 59.193 59.193 57.648 1.545 RESID 38 (S): CB 63.744 63.744 63.556 0.188 RESID 38 (S): H 8.392 8.392 7.684 0.708 RESID 39 (S): N 117.258 117.258 115.888 1.370 RESID 39 (S): HA 4.445 4.445 4.631 -0.186 RESID 39 (S): CA 58.933 58.933 59.479 -0.546 RESID 39 (S): CB 63.711 63.711 65.559 -1.848 RESID 39 (S): H 8.283 8.283 8.102 0.181 RESID 40 (K): N 122.427 122.427 123.339 -0.912 RESID 40 (K): HA 4.321 4.321 4.522 -0.201 RESID 40 (K): CA 56.847 56.847 55.731 1.116 RESID 40 (K): CB 32.764 32.764 33.379 -0.615 RESID 40 (K): H 8.263 8.263 7.925 0.338 RESID 41 (L): N 121.281 121.281 126.708 -5.427 RESID 41 (L): HA 4.308 4.308 4.631 -0.323 RESID 41 (L): CA 55.335 55.335 54.826 0.509 RESID 41 (L): CB 42.212 42.212 41.447 0.765 RESID 41 (L): H 8.068 8.068 8.936 -0.868 RESID 42 (A): N 123.964 123.964 125.656 -1.692 RESID 42 (A): HA 4.274 4.274 4.387 -0.113 RESID 42 (A): CA 52.851 52.851 52.452 0.399 RESID 42 (A): CB 19.135 19.135 19.270 -0.135 RESID 42 (A): H 8.111 8.111 8.617 -0.506 RESID 43 (A): N 122.146 122.146 121.863 0.283 RESID 43 (A): HA 4.297 4.297 4.346 -0.049 RESID 43 (A): CA 52.727 52.727 51.366 1.361 RESID 43 (A): CB 19.318 19.318 20.468 -1.150 RESID 43 (A): H 8.101 8.101 7.664 0.437 RESID 44 (K): N 119.454 119.454 120.398 -0.944 RESID 44 (K): HA 4.349 4.349 4.046 0.303 RESID 44 (K): CA 56.267 56.267 56.728 -0.461 RESID 44 (K): CB 32.825 32.825 31.578 1.247 RESID 44 (K): H 8.198 8.198 8.398 -0.200 RESID 45 (S): N 116.660 116.660 116.779 -0.119 RESID 45 (S): HA 4.368 4.368 4.459 -0.091 RESID 45 (S): CA 58.477 58.477 59.434 -0.957 RESID 45 (S): CB 64.063 64.063 64.059 0.004 RESID 45 (S): H 8.251 8.251 8.205 0.046 RESID 46 (N): N 120.516 120.516 120.381 0.135 RESID 46 (N): HA 4.361 4.361 4.290 0.071 RESID 46 (N): CA 54.657 54.657 55.954 -1.297 RESID 46 (N): CB 37.649 37.649 37.809 -0.160 RESID 46 (N): H 8.498 8.498 8.562 -0.064 RESID 47 (E): N 117.964 117.964 118.495 -0.531 RESID 47 (E): HA 3.350 3.350 2.855 0.495 RESID 47 (E): CA 59.213 59.213 58.555 0.658 RESID 47 (E): CB 28.998 28.998 28.716 0.282 RESID 47 (E): H 8.016 8.016 8.074 -0.058 RESID 48 (Q): N 119.468 119.468 118.608 0.860 RESID 48 (Q): HA 4.250 4.250 3.990 0.260 RESID 48 (Q): CA 58.529 58.529 58.675 -0.146 RESID 48 (Q): CB 28.902 28.902 28.444 0.459 RESID 48 (Q): H 7.892 7.892 7.513 0.379 RESID 49 (L): N 120.145 120.145 119.545 0.600 RESID 49 (L): HA 4.232 4.232 4.026 0.206 RESID 49 (L): CA 57.479 57.479 57.275 0.204 RESID 49 (L): CB 41.391 41.391 41.579 -0.188 RESID 49 (L): H 7.699 7.699 7.433 0.266 RESID 50 (W): N 119.596 119.596 117.409 2.187 RESID 50 (W): HA 4.520 4.520 4.418 0.102 RESID 50 (W): CA 58.353 58.353 58.011 0.342 RESID 50 (W): CB 28.880 28.880 28.197 0.683 RESID 50 (W): H 8.385 8.385 7.575 0.810 RESID 51 (E): N 119.362 119.362 119.502 -0.140 RESID 51 (E): HA 4.145 4.145 4.160 -0.015 RESID 51 (E): CA 60.035 60.035 59.268 0.767 RESID 51 (E): CB 29.675 29.675 29.416 0.259 RESID 51 (E): H 8.223 8.223 7.683 0.540 RESID 52 (I): N 119.018 119.018 119.287 -0.269 RESID 52 (I): HA 3.673 3.673 3.770 -0.097 RESID 52 (I): CA 65.511 65.511 65.103 0.408 RESID 52 (I): CB 38.532 38.532 38.139 0.393 RESID 52 (I): H 7.801 7.801 7.535 0.266 RESID 53 (M): N 118.133 118.133 117.695 0.438 RESID 53 (M): HA 4.452 4.452 4.116 0.336 RESID 53 (M): CA 58.216 58.216 58.258 -0.042 RESID 53 (M): CB 31.838 31.838 31.673 0.165 RESID 53 (M): H 8.411 8.411 7.997 0.414 RESID 54 (Q): N 120.855 120.855 118.901 1.954 RESID 54 (Q): HA 4.333 4.333 3.918 0.415 RESID 54 (Q): CA 59.004 59.004 59.223 -0.219 RESID 54 (Q): CB 27.824 27.824 28.793 -0.969 RESID 54 (Q): H 8.860 8.860 7.973 0.887 RESID 55 (L): N 122.788 122.788 119.086 3.702 RESID 55 (L): HA 4.302 4.302 4.161 0.141 RESID 55 (L): CA 58.685 58.685 57.968 0.717 RESID 55 (L): CB 42.695 42.695 41.810 0.885 RESID 55 (L): H 8.298 8.298 7.785 0.513 RESID 56 (H): N 118.426 118.426 117.987 0.439 RESID 56 (H): HA 4.317 4.317 4.238 0.079 RESID 56 (H): CA 60.732 60.732 60.228 0.504 RESID 56 (H): CB 30.530 30.530 29.664 0.866 RESID 56 (H): H 8.416 8.416 7.909 0.507 RESID 57 (H): N 121.197 121.197 119.647 1.550 RESID 57 (H): HA 4.318 4.318 4.562 -0.244 RESID 57 (H): CA 60.739 60.739 58.929 1.810 RESID 57 (H): CB 28.726 28.726 30.120 -1.394 RESID 57 (H): H 8.608 8.608 8.186 0.422 RESID 58 (Q): N 118.739 118.739 119.099 -0.360 RESID 58 (Q): HA 4.202 4.202 4.091 0.111 RESID 58 (Q): CA 59.507 59.507 59.764 -0.257 RESID 58 (Q): CB 29.111 29.111 28.895 0.216 RESID 58 (Q): H 9.206 9.206 8.149 1.057 RESID 59 (R): N 122.498 122.498 120.162 2.336 RESID 59 (R): HA 3.437 3.437 3.688 -0.251 RESID 59 (R): CA 60.361 60.361 59.809 0.552 RESID 59 (R): H 8.623 8.623 8.658 -0.035 RESID 60 (S): N 114.930 114.930 115.132 -0.202 RESID 60 (S): HA 4.515 4.515 4.261 0.254 RESID 60 (S): CA 64.832 64.832 61.582 3.250 RESID 60 (S): CB 63.583 63.583 63.187 0.396 RESID 60 (S): H 7.993 7.993 8.615 -0.622 RESID 61 (R): N 124.417 124.417 122.701 1.716 RESID 61 (R): HA 4.204 4.204 4.085 0.119 RESID 61 (R): CA 58.852 58.852 59.693 -0.841 RESID 61 (R): CB 29.077 29.077 30.256 -1.179 RESID 61 (R): H 9.569 9.569 8.560 1.009 RESID 62 (Y): N 124.484 124.484 121.301 3.183 RESID 62 (Y): HA 4.676 4.676 4.287 0.389 RESID 62 (Y): CA 61.006 61.006 62.017 -1.011 RESID 62 (Y): CB 38.392 38.392 38.682 -0.290 RESID 62 (Y): H 8.622 8.622 8.593 0.029 RESID 63 (I): N 119.789 119.789 119.045 0.744 RESID 63 (I): HA 3.492 3.492 3.763 -0.271 RESID 63 (I): CA 65.693 65.693 65.602 0.091 RESID 63 (I): CB 38.023 38.023 38.243 -0.220 RESID 63 (I): H 7.588 7.588 8.400 -0.812 RESID 64 (Y): N 120.485 120.485 121.454 -0.969 RESID 64 (Y): HA 4.577 4.577 4.253 0.324 RESID 64 (Y): CA 61.759 61.759 62.812 -1.053 RESID 64 (Y): CB 39.772 39.772 38.530 1.242 RESID 64 (Y): H 9.166 9.166 9.183 -0.017 RESID 65 (T): N 117.072 117.072 117.395 -0.323 RESID 65 (T): HA 3.562 3.562 4.044 -0.482 RESID 65 (T): CA 67.016 67.016 68.274 -1.258 RESID 65 (T): CB 68.711 68.711 68.759 -0.048 RESID 65 (T): H 8.987 8.987 8.875 0.112 RESID 66 (L): N 122.107 122.107 120.460 1.647 RESID 66 (L): HA 3.782 3.782 4.288 -0.506 RESID 66 (L): CA 58.476 58.476 58.052 0.424 RESID 66 (L): CB 43.183 43.183 41.048 2.135 RESID 66 (L): H 8.286 8.286 7.635 0.651 RESID 67 (Y): N 115.264 115.264 119.560 -4.296 RESID 67 (Y): HA 4.344 4.344 4.058 0.286 RESID 67 (Y): CA 60.830 60.830 61.470 -0.640 RESID 67 (Y): CB 40.376 40.376 39.406 0.970 RESID 67 (Y): H 7.983 7.983 8.246 -0.263 RESID 68 (Y): N 113.945 113.945 115.653 -1.708 RESID 68 (Y): HA 3.699 3.699 4.251 -0.552 RESID 68 (Y): CA 62.030 62.030 59.913 2.117 RESID 68 (Y): CB 38.046 38.046 38.699 -0.653 RESID 68 (Y): H 8.297 8.297 8.112 0.185 RESID 69 (K): N 114.346 114.346 118.353 -4.007 RESID 69 (K): HA 4.564 4.564 4.536 0.028 RESID 69 (K): CA 56.821 56.821 56.678 0.143 RESID 69 (K): CB 31.980 31.980 33.673 -1.693 RESID 69 (K): H 7.084 7.084 7.562 -0.478 RESID 70 (R): N 114.676 114.676 119.393 -4.717 RESID 70 (R): HA 4.251 4.251 4.099 0.152 RESID 70 (R): CA 56.314 56.314 57.461 -1.147 RESID 70 (R): CB 31.128 31.128 30.639 0.489 RESID 70 (R): H 8.178 8.178 8.191 -0.013 RESID 71 (K): N 115.371 115.371 115.640 -0.269 RESID 71 (K): HA 4.036 4.036 3.748 0.288 RESID 71 (K): CA 57.121 57.121 57.005 0.116 RESID 71 (K): CB 28.897 28.897 30.415 -1.518 RESID 71 (K): H 6.843 6.843 7.819 -0.976 RESID 72 (A): N 117.701 117.701 120.604 -2.903 RESID 72 (A): HA 4.395 4.395 4.393 0.002 RESID 72 (A): CA 52.597 52.597 51.873 0.723 RESID 72 (A): CB 21.560 21.560 19.669 1.891 RESID 72 (A): H 8.560 8.560 7.651 0.909 RESID 73 (I): N 107.605 107.605 117.212 -9.607 RESID 73 (I): CB 42.724 42.724 41.042 1.682 RESID 73 (I): H 7.074 7.074 7.356 -0.282 RESID 74 (S): N 118.425 118.425 117.674 0.751 RESID 74 (S): HA 4.484 4.484 4.866 -0.382 RESID 74 (S): CA 57.082 57.082 56.533 0.549 RESID 74 (S): CB 65.396 65.396 64.511 0.885 RESID 74 (S): H 8.797 8.797 8.447 0.350 RESID 75 (K): N 121.891 121.891 127.043 -5.152 RESID 75 (K): HA 3.851 3.851 4.209 -0.358 RESID 75 (K): CA 59.624 59.624 60.115 -0.491 RESID 75 (K): CB 32.368 32.368 32.659 -0.291 RESID 75 (K): H 9.024 9.024 9.065 -0.041 RESID 76 (D): N 115.908 115.908 119.454 -3.546 RESID 76 (D): HA 4.423 4.423 4.395 0.028 RESID 76 (D): CA 57.362 57.362 57.696 -0.334 RESID 76 (D): CB 40.391 40.391 40.208 0.183 RESID 76 (D): H 8.161 8.161 8.285 -0.124 RESID 77 (L): N 121.705 121.705 121.127 0.578 RESID 77 (L): HA 4.180 4.180 4.122 0.058 RESID 77 (L): CA 57.818 57.818 57.815 0.003 RESID 77 (L): H 8.345 8.345 7.684 0.661 RESID 78 (Y): N 121.511 121.511 119.850 1.661 RESID 78 (Y): HA 3.789 3.789 3.980 -0.191 RESID 78 (Y): CA 62.857 62.857 60.532 2.325 RESID 78 (Y): CB 38.369 38.369 37.773 0.596 RESID 78 (Y): H 8.598 8.598 8.660 -0.062 RESID 79 (D): N 117.189 117.189 119.863 -2.674 RESID 79 (D): HA 4.066 4.066 4.016 0.050 RESID 79 (D): CA 57.219 57.219 57.692 -0.473 RESID 79 (D): CB 40.003 40.003 40.703 -0.700 RESID 79 (D): H 9.106 9.106 8.582 0.524 RESID 80 (W): N 123.400 123.400 121.660 1.740 RESID 80 (W): HA 4.160 4.160 4.134 0.026 RESID 80 (W): CA 62.368 62.368 61.509 0.859 RESID 80 (W): CB 29.969 29.969 29.397 0.572 RESID 80 (W): H 7.931 7.931 8.347 -0.416 RESID 81 (L): N 119.674 119.674 118.754 0.920 RESID 81 (L): HA 3.971 3.971 2.748 1.223 RESID 81 (L): CA 58.294 58.294 57.607 0.687 RESID 81 (L): CB 41.818 41.818 41.574 0.244 RESID 81 (L): H 8.814 8.814 7.881 0.933 RESID 82 (I): N 118.746 118.746 119.101 -0.355 RESID 82 (I): HA 3.861 3.861 3.926 -0.065 RESID 82 (I): CA 62.734 62.734 63.164 -0.430 RESID 82 (I): CB 36.236 36.236 36.578 -0.342 RESID 82 (I): H 7.886 7.886 7.568 0.318 RESID 83 (K): N 124.819 124.819 118.559 6.260 RESID 83 (K): HA 3.911 3.911 4.125 -0.214 RESID 83 (K): CA 59.643 59.643 57.908 1.735 RESID 83 (K): CB 32.027 32.027 32.600 -0.573 RESID 83 (K): H 8.224 8.224 7.784 0.440 RESID 84 (E): N 115.404 115.404 117.960 -2.556 RESID 84 (E): HA 3.841 3.841 4.243 -0.402 RESID 84 (E): CA 55.582 55.582 55.319 0.264 RESID 84 (E): CB 29.459 29.459 28.461 0.998 RESID 84 (E): H 8.138 8.138 7.288 0.850 RESID 85 (K): N 111.563 111.563 118.100 -6.537 RESID 85 (K): HA 3.820 3.820 3.954 -0.134 RESID 85 (K): CA 57.890 57.890 57.234 0.656 RESID 85 (K): CB 28.005 28.005 30.488 -2.482 RESID 85 (K): H 7.719 7.719 8.029 -0.310 RESID 86 (Y): N 116.916 116.916 117.867 -0.951 RESID 86 (Y): HA 4.137 4.137 4.383 -0.246 RESID 86 (Y): CA 61.228 61.228 58.040 3.188 RESID 86 (Y): CB 39.535 39.535 41.159 -1.624 RESID 86 (Y): H 8.521 8.521 8.071 0.450 RESID 87 (A): N 113.715 113.715 118.226 -4.511 RESID 87 (A): HA 4.738 4.738 4.238 0.500 RESID 87 (A): CA 49.121 49.121 50.435 -1.314 RESID 87 (A): CB 23.295 23.295 21.953 1.341 RESID 87 (A): H 6.959 6.959 7.632 -0.673 RESID 88 (D): N 119.344 119.344 120.417 -1.073 RESID 88 (D): HA 4.544 4.544 4.990 -0.446 RESID 88 (D): CA 52.714 52.714 52.824 -0.110 RESID 88 (D): CB 41.845 41.845 42.824 -0.979 RESID 88 (D): H 7.870 7.870 8.489 -0.619 RESID 89 (K): N 125.312 125.312 126.624 -1.312 RESID 89 (K): HA 3.834 3.834 4.061 -0.227 RESID 89 (K): CA 59.409 59.409 59.776 -0.367 RESID 89 (K): CB 32.848 32.848 32.523 0.325 RESID 89 (K): H 8.467 8.467 8.783 -0.316 RESID 90 (L): N 119.899 119.899 120.390 -0.491 RESID 90 (L): HA 4.023 4.023 4.006 0.017 RESID 90 (L): CA 57.049 57.049 58.037 -0.988 RESID 90 (L): CB 41.099 41.099 41.681 -0.582 RESID 90 (L): H 8.076 8.076 8.209 -0.133 RESID 91 (L): N 123.148 123.148 120.155 2.993 RESID 91 (L): HA 3.498 3.498 3.742 -0.244 RESID 91 (L): CA 56.971 56.971 57.683 -0.712 RESID 91 (L): CB 41.823 41.823 41.693 0.131 RESID 91 (L): H 7.120 7.120 7.565 -0.445 RESID 92 (I): N 116.780 116.780 118.951 -2.171 RESID 92 (I): HA 3.265 3.265 3.827 -0.562 RESID 92 (I): CA 65.178 65.178 65.535 -0.357 RESID 92 (I): CB 38.209 38.209 37.826 0.383 RESID 92 (I): H 7.384 7.384 7.831 -0.447 RESID 93 (A): N 117.061 117.061 122.469 -5.408 RESID 93 (A): HA 3.930 3.930 4.047 -0.117 RESID 93 (A): CA 54.839 54.839 55.565 -0.726 RESID 93 (A): CB 18.125 18.125 18.169 -0.044 RESID 93 (A): H 7.437 7.437 8.842 -1.405 RESID 94 (K): N 116.036 116.036 118.605 -2.569 RESID 94 (K): HA 3.803 3.803 3.471 0.332 RESID 94 (K): CA 56.945 56.945 58.348 -1.403 RESID 94 (K): CB 31.047 31.047 31.520 -0.473 RESID 94 (K): H 7.012 7.012 7.616 -0.604 RESID 95 (W): N 118.700 118.700 116.652 2.048 RESID 95 (W): HA 4.814 4.814 4.538 0.276 RESID 95 (W): CA 57.136 57.136 58.993 -1.857 RESID 95 (W): CB 28.171 28.171 29.135 -0.964 RESID 95 (W): H 7.611 7.611 7.464 0.147 RESID 96 (R): N 113.031 113.031 116.679 -3.648 RESID 96 (R): HA 4.233 4.233 4.197 0.036 RESID 96 (R): CA 56.234 56.234 58.221 -1.988 RESID 96 (R): CB 30.245 30.245 30.506 -0.261 RESID 96 (R): H 7.066 7.066 7.672 -0.606 RESID 97 (K): N 123.252 123.252 119.088 4.164 RESID 97 (K): HA 4.634 4.634 4.286 0.348 RESID 97 (K): CA 54.937 54.937 57.008 -2.071 RESID 97 (K): CB 34.166 34.166 32.853 1.312 RESID 97 (K): H 8.467 8.467 8.123 0.344 RESID 98 (T): N 119.993 119.993 111.676 8.317 RESID 98 (T): HA 4.224 4.224 4.483 -0.259 RESID 98 (T): CA 64.670 64.670 62.138 2.532 RESID 98 (T): CB 69.200 69.200 69.266 -0.066 RESID 98 (T): H 8.329 8.329 8.287 0.042 RESID 99 (G): N 116.645 116.645 113.276 3.369 RESID 99 (G): CA 45.047 45.047 44.964 0.083 RESID 99 (G): H 9.273 9.273 8.837 0.436 RESID 100 (Y): N 120.784 120.784 120.221 0.563 RESID 100 (Y): HA 4.704 4.704 4.757 -0.053 RESID 100 (Y): CA 57.697 57.697 56.024 1.673 RESID 100 (Y): CB 39.413 39.413 37.144 2.269 RESID 100 (Y): H 8.457 8.457 8.207 0.250 RESID 101 (E): N 119.482 119.482 122.100 -2.618 RESID 101 (E): HA 4.601 4.601 4.428 0.173 RESID 101 (E): CA 61.207 61.207 57.317 3.890 RESID 101 (E): CB 29.648 29.648 30.465 -0.817 RESID 101 (E): H 9.836 9.836 8.639 1.197 RESID 102 (K): N 115.179 115.179 121.362 -6.183 RESID 102 (K): HA 4.295 4.295 4.563 -0.268 RESID 102 (K): CA 54.207 54.207 55.312 -1.105 RESID 102 (K): CB 32.489 32.489 32.190 0.299 RESID 102 (K): H 8.291 8.291 7.935 0.356 RESID 103 (L): N 119.637 119.637 123.397 -3.760 RESID 103 (L): HA 4.385 4.385 4.909 -0.524 RESID 103 (L): CA 56.549 56.549 54.343 2.206 RESID 103 (L): CB 43.864 43.864 44.798 -0.934 RESID 103 (L): H 7.642 7.642 8.251 -0.609 RESID 104 (C): N 129.651 129.651 121.491 8.160 RESID 104 (C): HA 4.498 4.498 5.159 -0.661 RESID 104 (C): CA 58.076 58.076 58.559 -0.483 RESID 104 (C): CB 32.301 32.301 28.199 4.102 RESID 104 (C): H 8.638 8.638 9.020 -0.382 RESID 105 (C): N 120.206 120.206 118.439 1.767 RESID 105 (C): HA 4.806 4.806 4.812 -0.006 RESID 105 (C): CA 58.271 58.271 56.992 1.279 RESID 105 (C): CB 32.062 32.062 30.016 2.046 RESID 105 (C): H 8.158 8.158 8.097 0.061 RESID 106 (L): N 115.513 115.513 120.475 -4.962 RESID 106 (L): HA 4.054 4.054 4.191 -0.137 RESID 106 (L): CA 56.110 56.110 56.528 -0.418 RESID 106 (L): CB 41.227 41.227 42.241 -1.014 RESID 106 (L): H 8.466 8.466 8.135 0.331 RESID 107 (R): N 122.711 122.711 118.550 4.161 RESID 107 (R): HA 3.993 3.993 4.302 -0.309 RESID 107 (R): CA 58.311 58.311 56.199 2.112 RESID 107 (R): CB 28.965 28.965 28.816 0.149 RESID 107 (R): H 8.131 8.131 8.159 -0.028 RESID 108 (C): N 119.055 119.055 118.079 0.976 RESID 108 (C): HA 4.101 4.101 4.725 -0.624 RESID 108 (C): CA 63.936 63.936 57.384 6.552 RESID 108 (C): CB 30.934 30.934 27.252 3.683 RESID 108 (C): H 8.010 8.010 7.907 0.103 RESID 109 (I): N 107.315 107.315 112.585 -5.270 RESID 109 (I): HA 4.684 4.684 4.475 0.209 RESID 109 (I): CA 60.483 60.483 61.052 -0.569 RESID 109 (I): CB 38.320 38.320 39.047 -0.727 RESID 109 (I): H 7.105 7.105 7.563 -0.458 RESID 110 (Q): N 122.468 122.468 121.443 1.025 RESID 110 (Q): HA 4.268 4.268 4.783 -0.515 RESID 110 (Q): CA 55.981 55.981 54.725 1.256 RESID 110 (Q): CB 29.656 29.656 31.703 -2.047 RESID 110 (Q): H 7.156 7.156 7.988 -0.832 RESID 111 (K): N 124.650 124.650 120.362 4.288 RESID 111 (K): HA 4.246 4.246 4.951 -0.705 RESID 111 (K): CA 56.546 56.546 55.155 1.391 RESID 111 (K): CB 32.846 32.846 34.983 -2.137 RESID 111 (K): H 8.522 8.522 8.346 0.176 RESID 112 (N): N 120.972 120.972 116.553 4.419 RESID 112 (N): HA 4.778 4.778 4.825 -0.047 RESID 112 (N): CA 52.902 52.902 53.863 -0.961 RESID 112 (N): CB 39.328 39.328 40.362 -1.034 RESID 112 (N): H 8.360 8.360 8.599 -0.239 RESID 113 (E): N 121.710 121.710 118.285 3.425 RESID 113 (E): HA 4.248 4.248 4.703 -0.455 RESID 113 (E): CA 58.611 58.611 55.509 3.102 RESID 113 (E): CB 29.590 29.590 31.515 -1.925 RESID 113 (E): H 9.023 9.023 8.165 0.858 RESID 114 (T): N 112.186 112.186 115.057 -2.871 RESID 114 (T): HA 4.321 4.321 4.296 0.025 RESID 114 (T): CA 63.161 63.161 63.632 -0.471 RESID 114 (T): CB 69.481 69.481 69.246 0.235 RESID 114 (T): H 8.112 8.112 8.443 -0.331 RESID 115 (N): N 119.112 119.112 118.072 1.040 RESID 115 (N): HA 4.829 4.829 4.664 0.165 RESID 115 (N): CA 53.110 53.110 53.416 -0.306 RESID 115 (N): CB 38.659 38.659 39.330 -0.670 RESID 115 (N): H 8.047 8.047 8.242 -0.195 RESID 116 (N): N 117.175 117.175 119.435 -2.260 RESID 116 (N): HA 4.615 4.615 4.845 -0.230 RESID 116 (N): CA 53.965 53.965 52.704 1.261 RESID 116 (N): CB 38.173 38.173 38.544 -0.371 RESID 116 (N): H 8.364 8.364 8.147 0.217 RESID 117 (G): N 107.294 107.294 109.607 -2.313 RESID 117 (G): CA 45.882 45.882 44.918 0.964 RESID 117 (G): H 8.264 8.264 7.977 0.287 RESID 118 (S): N 115.475 115.475 116.952 -1.477 RESID 118 (S): HA 4.586 4.586 4.715 -0.129 RESID 118 (S): CA 57.974 57.974 57.972 0.002 RESID 118 (S): CB 64.479 64.479 63.957 0.522 RESID 118 (S): H 7.905 7.905 8.366 -0.461 RESID 119 (T): N 111.360 111.360 118.025 -6.665 RESID 119 (T): HA 4.450 4.450 4.751 -0.301 RESID 119 (T): CA 61.215 61.215 61.228 -0.013 RESID 119 (T): CB 70.569 70.569 71.314 -0.745 RESID 119 (T): H 8.044 8.044 8.146 -0.102 RESID 120 (C): N 122.708 122.708 122.071 0.637 RESID 120 (C): HA 4.255 4.255 4.718 -0.463 RESID 120 (C): CA 61.469 61.469 58.186 3.283 RESID 120 (C): CB 30.892 30.892 28.837 2.055 RESID 120 (C): H 8.045 8.045 8.495 -0.450 RESID 121 (I): N 132.463 132.463 124.064 8.399 RESID 121 (I): HA 4.025 4.025 3.822 0.203 RESID 121 (I): CA 63.353 63.353 63.201 0.152 RESID 121 (I): CB 38.222 38.222 37.614 0.608 RESID 121 (I): H 8.237 8.237 8.363 -0.126 RESID 122 (C): N 123.931 123.931 117.976 5.955 RESID 122 (C): HA 4.233 4.233 4.207 0.026 RESID 122 (C): CA 60.230 60.230 60.417 -0.187 RESID 122 (C): CB 30.602 30.602 25.997 4.605 RESID 122 (C): H 9.355 9.355 7.554 1.801 RESID 123 (R): N 119.561 119.561 120.901 -1.340 RESID 123 (R): HA 4.150 4.150 4.334 -0.184 RESID 123 (R): CA 53.177 53.177 58.454 -5.277 RESID 123 (R): CB 27.961 27.961 30.563 -2.602 RESID 123 (R): H 7.677 7.677 7.560 0.117 RESID 124 (V): N 122.794 122.794 120.864 1.930 RESID 124 (V): HA 4.081 4.081 4.109 -0.028 RESID 124 (V): CA 60.647 60.647 59.516 1.131 RESID 124 (V): CB 32.857 32.857 31.079 1.778 RESID 124 (V): H 7.578 7.578 7.465 0.113 RESID 125 (P): HA 4.263 4.263 4.553 -0.290 RESID 125 (P): CA 63.268 63.268 62.316 0.952 RESID 125 (P): CB 32.379 32.379 32.835 -0.456 RESID 126 (R): N 128.350 128.350 120.492 7.858 RESID 126 (R): HA 3.912 3.912 4.011 -0.099 RESID 126 (R): CA 59.653 59.653 59.105 0.548 RESID 126 (R): CB 29.339 29.339 29.473 -0.134 RESID 126 (R): H 9.534 9.534 8.759 0.775 RESID 127 (A): N 119.169 119.169 121.526 -2.357 RESID 127 (A): HA 4.192 4.192 4.161 0.031 RESID 127 (A): CA 55.227 55.227 54.897 0.330 RESID 127 (A): CB 18.363 18.363 17.981 0.382 RESID 127 (A): H 9.263 9.263 8.455 0.808 RESID 128 (Q): N 117.345 117.345 118.291 -0.946 RESID 128 (Q): HA 4.209 4.209 4.089 0.120 RESID 128 (Q): CA 58.506 58.506 58.602 -0.096 RESID 128 (Q): CB 28.220 28.220 28.117 0.103 RESID 128 (Q): H 7.448 7.448 8.469 -1.021 RESID 129 (L): N 120.561 120.561 120.359 0.202 RESID 129 (L): HA 4.088 4.088 3.894 0.194 RESID 129 (L): CA 57.952 57.952 58.127 -0.174 RESID 129 (L): CB 41.817 41.817 41.818 -0.001 RESID 129 (L): H 7.622 7.622 7.505 0.117 RESID 130 (E): N 119.122 119.122 118.522 0.600 RESID 130 (E): HA 3.956 3.956 3.873 0.083 RESID 130 (E): CA 59.353 59.353 59.897 -0.544 RESID 130 (E): CB 29.337 29.337 29.339 -0.002 RESID 130 (E): H 8.656 8.656 8.333 0.323 RESID 131 (E): N 121.469 121.469 118.969 2.500 RESID 131 (E): HA 4.163 4.163 4.026 0.137 RESID 131 (E): CA 59.288 59.288 59.612 -0.324 RESID 131 (E): CB 29.422 29.422 29.280 0.142 RESID 131 (E): H 7.922 7.922 7.808 0.114 RESID 132 (E): N 119.241 119.241 118.960 0.281 RESID 132 (E): HA 3.998 3.998 4.015 -0.017 RESID 132 (E): CA 59.327 59.327 59.310 0.017 RESID 132 (E): CB 29.421 29.421 29.228 0.193 RESID 132 (E): H 8.099 8.099 7.554 0.545 RESID 133 (A): N 121.302 121.302 122.097 -0.795 RESID 133 (A): HA 4.053 4.053 4.016 0.037 RESID 133 (A): CA 54.973 54.973 55.318 -0.345 RESID 133 (A): CB 18.154 18.154 18.370 -0.216 RESID 133 (A): H 7.795 7.795 7.721 0.074 RESID 134 (R): N 118.757 118.757 118.352 0.405 RESID 134 (R): HA 4.143 4.143 4.062 0.081 RESID 134 (R): CA 59.438 59.438 59.213 0.225 RESID 134 (R): CB 30.148 30.148 30.268 -0.120 RESID 134 (R): H 8.145 8.145 8.065 0.080 RESID 135 (K): N 119.496 119.496 119.070 0.426 RESID 135 (K): HA 4.073 4.073 4.203 -0.130 RESID 135 (K): CA 59.327 59.327 58.557 0.770 RESID 135 (K): CB 32.539 32.539 32.761 -0.222 RESID 135 (K): H 8.036 8.036 7.831 0.205 RESID 136 (K): N 116.645 116.645 117.938 -1.293 RESID 136 (K): HA 4.362 4.362 4.446 -0.084 RESID 136 (K): CA 56.575 56.575 55.442 1.133 RESID 136 (K): CB 33.629 33.629 32.256 1.373 RESID 136 (K): H 7.682 7.682 7.793 -0.111 RESID 137 (G): N 109.349 109.349 108.717 0.632 RESID 137 (G): CA 46.358 46.358 46.197 0.161 RESID 137 (G): H 8.064 8.064 7.875 0.189 RESID 138 (T): N 112.870 112.870 112.368 0.502 RESID 138 (T): HA 4.735 4.735 4.647 0.088 RESID 138 (T): CA 59.308 59.308 60.498 -1.190 RESID 138 (T): CB 70.755 70.755 70.264 0.491 RESID 138 (T): H 8.111 8.111 8.101 0.010 RESID 139 (Q): N 118.177 118.177 119.090 -0.913 RESID 139 (Q): HA 4.609 4.609 4.732 -0.123 RESID 139 (Q): CA 54.435 54.435 55.143 -0.708 RESID 139 (Q): CB 30.777 30.777 31.305 -0.527 RESID 139 (Q): H 8.227 8.227 8.264 -0.037 RESID 140 (V): N 123.601 123.601 119.401 4.200 RESID 140 (V): HA 3.790 3.790 4.364 -0.574 RESID 140 (V): CA 63.934 63.934 61.869 2.065 RESID 140 (V): CB 32.154 32.154 34.739 -2.585 RESID 140 (V): H 8.839 8.839 8.248 0.591 RESID 141 (S): HA 4.524 4.524 4.683 -0.159 RESID 141 (S): CA 57.841 57.841 58.071 -0.230 RESID 141 (S): CB 64.174 64.174 63.598 0.576 RESID 142 (F): N 123.726 123.726 124.713 -0.987 RESID 142 (F): HA 4.458 4.458 4.827 -0.369 RESID 142 (F): CA 58.673 58.673 58.212 0.460 RESID 142 (F): CB 40.055 40.055 40.760 -0.705 RESID 142 (F): H 7.534 7.534 8.280 -0.746 RESID 143 (H): N 126.548 126.548 120.104 6.444 RESID 143 (H): HA 4.336 4.336 4.285 0.051 RESID 143 (H): CA 56.837 56.837 55.990 0.847 RESID 143 (H): CB 31.949 31.949 31.835 0.113 RESID 143 (H): H 8.308 8.308 7.495 0.813 RESID 144 (Q): N 115.094 115.094 115.777 -0.683 RESID 144 (Q): HA 4.433 4.433 4.611 -0.178 RESID 144 (Q): CA 54.210 54.210 53.275 0.935 RESID 144 (Q): CB 32.925 32.925 32.058 0.867 RESID 144 (Q): H 7.203 7.203 7.074 0.129 RESID 145 (C): N 123.088 123.088 118.424 4.664 RESID 145 (C): HA 4.961 4.961 5.047 -0.086 RESID 145 (C): CA 57.978 57.978 56.998 0.980 RESID 145 (C): CB 33.555 33.555 30.109 3.446 RESID 145 (C): H 8.668 8.668 8.484 0.184 RESID 146 (V): N 113.265 113.265 121.298 -8.033 RESID 146 (V): HA 4.238 4.238 4.220 0.018 RESID 146 (V): CA 64.001 64.001 65.279 -1.278 RESID 146 (V): CB 32.157 32.157 32.173 -0.016 RESID 146 (V): H 8.198 8.198 8.494 -0.296 RESID 147 (H): N 120.556 120.556 117.725 2.831 RESID 147 (H): HA 4.604 4.604 4.341 0.263 RESID 147 (H): CA 58.708 58.708 58.193 0.515 RESID 147 (H): CB 32.204 32.204 29.288 2.916 RESID 147 (H): H 7.151 7.151 8.344 -1.193 RESID 148 (C): N 112.110 112.110 112.967 -0.857 RESID 148 (C): HA 4.889 4.889 4.157 0.732 RESID 148 (C): CA 57.952 57.952 55.561 2.391 RESID 148 (C): CB 32.956 32.956 30.212 2.744 RESID 148 (C): H 7.413 7.413 7.128 0.285 RESID 149 (G): N 112.797 112.797 108.059 4.738 RESID 149 (G): CA 45.327 45.327 44.605 0.722 RESID 149 (G): H 6.949 6.949 8.203 -1.254 RESID 150 (C): N 127.277 127.277 120.565 6.712 RESID 150 (C): HA 3.932 3.932 4.569 -0.637 RESID 150 (C): CA 61.362 61.362 57.126 4.236 RESID 150 (C): CB 30.632 30.632 29.704 0.928 RESID 150 (C): H 8.240 8.240 7.351 0.889 RESID 151 (R): N 125.476 125.476 127.240 -1.764 RESID 151 (R): HA 4.775 4.775 4.375 0.400 RESID 151 (R): CA 56.164 56.164 55.191 0.974 RESID 151 (R): CB 30.354 30.354 29.121 1.233 RESID 151 (R): H 8.492 8.492 8.675 -0.183 RESID 152 (G): N 117.275 117.275 108.517 8.758 RESID 152 (G): CA 45.523 45.523 45.584 -0.061 RESID 152 (G): H 9.812 9.812 7.794 2.018 RESID 153 (C): N 126.187 126.187 119.091 7.096 RESID 153 (C): HA 4.842 4.842 4.791 0.051 RESID 153 (C): CA 57.130 57.130 55.867 1.263 RESID 153 (C): CB 31.368 31.368 28.061 3.307 RESID 153 (C): H 8.930 8.930 8.147 0.783 RESID 154 (A): N 125.869 125.869 126.176 -0.307 RESID 154 (A): HA 4.159 4.159 5.007 -0.848 RESID 154 (A): CA 53.187 53.187 51.434 1.754 RESID 154 (A): CB 18.937 18.937 21.102 -2.165 RESID 154 (A): H 8.616 8.616 8.465 0.151 RESID 155 (S): N 116.724 116.724 119.089 -2.365 RESID 155 (S): HA 4.283 4.283 4.396 -0.113 RESID 155 (S): CA 60.136 60.136 59.629 0.507 RESID 155 (S): CB 63.575 63.575 63.890 -0.315 RESID 155 (S): H 9.358 9.358 8.609 0.749 RESID 156 (T): N 111.893 111.893 116.355 -4.462 RESID 156 (T): HA 4.358 4.358 4.117 0.241 RESID 156 (T): CA 61.264 61.264 64.549 -3.285 RESID 156 (T): CB 69.999 69.999 68.965 1.034 RESID 156 (T): H 7.638 7.638 8.174 -0.536 N HA C CA CB H RESID 1 (S): 1.883 0.144 ----- -0.277 -1.876 0.169 RESID 2 (P): ----- -0.059 ----- 0.415 0.288 ----- RESID 3 (R): -1.800 -0.341 ----- 0.244 -1.611 -0.176 RESID 4 (I): -2.462 -0.189 ----- -1.296 0.073 -0.340 RESID 5 (K): 5.122 -0.142 ----- -0.414 -0.262 0.260 RESID 6 (T): 2.536 -0.332 ----- 0.150 1.230 0.240 RESID 7 (R): -0.232 -0.028 ----- -0.207 -0.362 -0.142 RESID 8 (R): 2.045 -0.164 ----- 0.339 -0.626 0.187 RESID 9 (S): 2.311 -0.364 ----- 0.779 -0.968 0.116 RESID 10 (K): 1.467 0.013 ----- 0.446 0.144 0.085 RESID 11 (P): ----- -0.122 ----- 0.499 -0.177 ----- RESID 12 (A): 3.387 0.163 ----- -1.158 1.533 0.106 RESID 13 (P): ----- -0.235 ----- 0.415 0.191 ----- RESID 14 (D): -0.801 0.091 ----- -1.638 0.829 -0.485 RESID 15 (G): 5.013 ----- ----- -1.653 ----- 0.218 RESID 16 (F): 0.285 -0.103 ----- 1.182 0.526 -0.198 RESID 17 (E): -3.837 -0.064 ----- -0.051 -0.745 1.040 RESID 18 (K): -2.291 0.104 ----- -0.565 -0.007 -0.537 RESID 19 (I): -0.928 0.045 ----- 1.233 1.035 -0.398 RESID 20 (K): 1.641 -0.119 ----- 1.587 -0.489 0.227 RESID 21 (P): ----- -0.235 ----- 1.942 -1.047 ----- RESID 22 (T): -0.216 -0.215 ----- 0.221 0.156 -0.898 RESID 23 (L): -0.087 0.471 ----- 0.965 -1.419 0.420 RESID 24 (T): 4.150 0.087 ----- 0.757 0.695 1.681 RESID 25 (D): 1.431 0.093 ----- 0.775 -0.082 0.041 RESID 26 (F): -2.403 0.379 ----- 0.423 0.668 -0.097 RESID 27 (E): 0.794 0.100 ----- 0.071 0.457 0.212 RESID 28 (I): 1.586 -0.020 ----- -0.052 0.188 1.110 RESID 29 (Q): -1.139 0.188 ----- 0.289 0.988 0.619 RESID 30 (L): 0.743 -0.010 ----- 0.209 0.344 0.008 RESID 31 (R): 1.056 0.239 ----- -1.092 0.243 -0.371 RESID 32 (D): 0.424 0.111 ----- -1.117 -0.365 0.723 RESID 33 (A): 0.318 0.215 ----- -0.839 0.353 0.622 RESID 34 (Q): -2.280 0.125 ----- -2.070 0.902 -0.811 RESID 35 (K): 2.154 -0.117 ----- -0.636 -0.061 -0.576 RESID 36 (D): -0.539 0.201 ----- -2.392 0.801 -0.341 RESID 37 (K): 3.085 0.304 ----- -2.150 0.287 0.948 RESID 38 (S): 3.216 -0.143 ----- 1.545 0.188 0.708 RESID 39 (S): 1.370 -0.186 ----- -0.546 -1.848 0.181 RESID 40 (K): -0.912 -0.201 ----- 1.116 -0.615 0.338 RESID 41 (L): -5.427 -0.323 ----- 0.509 0.765 -0.868 RESID 42 (A): -1.692 -0.113 ----- 0.399 -0.135 -0.506 RESID 43 (A): 0.283 -0.049 ----- 1.361 -1.150 0.437 RESID 44 (K): -0.944 0.303 ----- -0.461 1.247 -0.200 RESID 45 (S): -0.119 -0.091 ----- -0.957 0.004 0.046 RESID 46 (N): 0.135 0.071 ----- -1.297 -0.160 -0.064 RESID 47 (E): -0.531 0.495 ----- 0.658 0.282 -0.058 RESID 48 (Q): 0.860 0.260 ----- -0.146 0.459 0.379 RESID 49 (L): 0.600 0.206 ----- 0.204 -0.188 0.266 RESID 50 (W): 2.187 0.102 ----- 0.342 0.683 0.810 RESID 51 (E): -0.140 -0.015 ----- 0.767 0.259 0.540 RESID 52 (I): -0.269 -0.097 ----- 0.408 0.393 0.266 RESID 53 (M): 0.438 0.336 ----- -0.042 0.165 0.414 RESID 54 (Q): 1.954 0.415 ----- -0.219 -0.969 0.887 RESID 55 (L): 3.702 0.141 ----- 0.717 0.885 0.513 RESID 56 (H): 0.439 0.079 ----- 0.504 0.866 0.507 RESID 57 (H): 1.550 -0.244 ----- 1.810 -1.394 0.422 RESID 58 (Q): -0.360 0.111 ----- -0.257 0.216 1.057 RESID 59 (R): 2.336 -0.251 ----- 0.552 ----- -0.035 RESID 60 (S): -0.202 0.254 ----- 3.250 0.396 -0.622 RESID 61 (R): 1.716 0.119 ----- -0.841 -1.179 1.009 RESID 62 (Y): 3.183 0.389 ----- -1.011 -0.290 0.029 RESID 63 (I): 0.744 -0.271 ----- 0.091 -0.220 -0.812 RESID 64 (Y): -0.969 0.324 ----- -1.053 1.242 -0.017 RESID 65 (T): -0.323 -0.482 ----- -1.258 -0.048 0.112 RESID 66 (L): 1.647 -0.506 ----- 0.424 2.135 0.651 RESID 67 (Y): -4.296 0.286 ----- -0.640 0.970 -0.263 RESID 68 (Y): -1.708 -0.552 ----- 2.117 -0.653 0.185 RESID 69 (K): -4.007 0.028 ----- 0.143 -1.693 -0.478 RESID 70 (R): -4.717 0.152 ----- -1.147 0.489 -0.013 RESID 71 (K): -0.269 0.288 ----- 0.116 -1.518 -0.976 RESID 72 (A): -2.903 0.002 ----- 0.723 1.891 0.909 RESID 73 (I): -9.607 ----- ----- ----- 1.682 -0.282 RESID 74 (S): 0.751 -0.382 ----- 0.549 0.885 0.350 RESID 75 (K): -5.152 -0.358 ----- -0.491 -0.291 -0.041 RESID 76 (D): -3.546 0.028 ----- -0.334 0.183 -0.124 RESID 77 (L): 0.578 0.058 ----- 0.003 ----- 0.661 RESID 78 (Y): 1.661 -0.191 ----- 2.325 0.596 -0.062 RESID 79 (D): -2.674 0.050 ----- -0.473 -0.700 0.524 RESID 80 (W): 1.740 0.026 ----- 0.859 0.572 -0.416 RESID 81 (L): 0.920 1.223 ----- 0.687 0.244 0.933 RESID 82 (I): -0.355 -0.065 ----- -0.430 -0.342 0.318 RESID 83 (K): 6.260 -0.214 ----- 1.735 -0.573 0.440 RESID 84 (E): -2.556 -0.402 ----- 0.264 0.998 0.850 RESID 85 (K): -6.537 -0.134 ----- 0.656 -2.482 -0.310 RESID 86 (Y): -0.951 -0.246 ----- 3.188 -1.624 0.450 RESID 87 (A): -4.511 0.500 ----- -1.314 1.341 -0.673 RESID 88 (D): -1.073 -0.446 ----- -0.110 -0.979 -0.619 RESID 89 (K): -1.312 -0.227 ----- -0.367 0.325 -0.316 RESID 90 (L): -0.491 0.017 ----- -0.988 -0.582 -0.133 RESID 91 (L): 2.993 -0.244 ----- -0.712 0.131 -0.445 RESID 92 (I): -2.171 -0.562 ----- -0.357 0.383 -0.447 RESID 93 (A): -5.408 -0.117 ----- -0.726 -0.044 -1.405 RESID 94 (K): -2.569 0.332 ----- -1.403 -0.473 -0.604 RESID 95 (W): 2.048 0.276 ----- -1.857 -0.964 0.147 RESID 96 (R): -3.648 0.036 ----- -1.988 -0.261 -0.606 RESID 97 (K): 4.164 0.348 ----- -2.071 1.312 0.344 RESID 98 (T): 8.317 -0.259 ----- 2.532 -0.066 0.042 RESID 99 (G): 3.369 ----- ----- 0.083 ----- 0.436 RESID 100 (Y): 0.563 -0.053 ----- 1.673 2.269 0.250 RESID 101 (E): -2.618 0.173 ----- 3.890 -0.817 1.197 RESID 102 (K): -6.183 -0.268 ----- -1.105 0.299 0.356 RESID 103 (L): -3.760 -0.524 ----- 2.206 -0.934 -0.609 RESID 104 (C): 8.160 -0.661 ----- -0.483 4.102 -0.382 RESID 105 (C): 1.767 -0.006 ----- 1.279 2.046 0.061 RESID 106 (L): -4.962 -0.137 ----- -0.418 -1.014 0.331 RESID 107 (R): 4.161 -0.309 ----- 2.112 0.149 -0.028 RESID 108 (C): 0.976 -0.624 ----- 6.552 3.683 0.103 RESID 109 (I): -5.270 0.209 ----- -0.569 -0.727 -0.458 RESID 110 (Q): 1.025 -0.515 ----- 1.256 -2.047 -0.832 RESID 111 (K): 4.288 -0.705 ----- 1.391 -2.137 0.176 RESID 112 (N): 4.419 -0.047 ----- -0.961 -1.034 -0.239 RESID 113 (E): 3.425 -0.455 ----- 3.102 -1.925 0.858 RESID 114 (T): -2.871 0.025 ----- -0.471 0.235 -0.331 RESID 115 (N): 1.040 0.165 ----- -0.306 -0.670 -0.195 RESID 116 (N): -2.260 -0.230 ----- 1.261 -0.371 0.217 RESID 117 (G): -2.313 ----- ----- 0.964 ----- 0.287 RESID 118 (S): -1.477 -0.129 ----- 0.002 0.522 -0.461 RESID 119 (T): -6.665 -0.301 ----- -0.013 -0.745 -0.102 RESID 120 (C): 0.637 -0.463 ----- 3.283 2.055 -0.450 RESID 121 (I): 8.399 0.203 ----- 0.152 0.608 -0.126 RESID 122 (C): 5.955 0.026 ----- -0.187 4.605 1.801 RESID 123 (R): -1.340 -0.184 ----- -5.277 -2.602 0.117 RESID 124 (V): 1.930 -0.028 ----- 1.131 1.778 0.113 RESID 125 (P): ----- -0.290 ----- 0.952 -0.456 ----- RESID 126 (R): 7.858 -0.099 ----- 0.548 -0.134 0.775 RESID 127 (A): -2.357 0.031 ----- 0.330 0.382 0.808 RESID 128 (Q): -0.946 0.120 ----- -0.096 0.103 -1.021 RESID 129 (L): 0.202 0.194 ----- -0.174 -0.001 0.117 RESID 130 (E): 0.600 0.083 ----- -0.544 -0.002 0.323 RESID 131 (E): 2.500 0.137 ----- -0.324 0.142 0.114 RESID 132 (E): 0.281 -0.017 ----- 0.017 0.193 0.545 RESID 133 (A): -0.795 0.037 ----- -0.345 -0.216 0.074 RESID 134 (R): 0.405 0.081 ----- 0.225 -0.120 0.080 RESID 135 (K): 0.426 -0.130 ----- 0.770 -0.222 0.205 RESID 136 (K): -1.293 -0.084 ----- 1.133 1.373 -0.111 RESID 137 (G): 0.632 ----- ----- 0.161 ----- 0.189 RESID 138 (T): 0.502 0.088 ----- -1.190 0.491 0.010 RESID 139 (Q): -0.913 -0.123 ----- -0.708 -0.527 -0.037 RESID 140 (V): 4.200 -0.574 ----- 2.065 -2.585 0.591 RESID 141 (S): ----- -0.159 ----- -0.230 0.576 ----- RESID 142 (F): -0.987 -0.369 ----- 0.460 -0.705 -0.746 RESID 143 (H): 6.444 0.051 ----- 0.847 0.113 0.813 RESID 144 (Q): -0.683 -0.178 ----- 0.935 0.867 0.129 RESID 145 (C): 4.664 -0.086 ----- 0.980 3.446 0.184 RESID 146 (V): -8.033 0.018 ----- -1.278 -0.016 -0.296 RESID 147 (H): 2.831 0.263 ----- 0.515 2.916 -1.193 RESID 148 (C): -0.857 0.732 ----- 2.391 2.744 0.285 RESID 149 (G): 4.738 ----- ----- 0.722 ----- -1.254 RESID 150 (C): 6.712 -0.637 ----- 4.236 0.928 0.889 RESID 151 (R): -1.764 0.400 ----- 0.974 1.233 -0.183 RESID 152 (G): 8.758 ----- ----- -0.061 ----- 2.018 RESID 153 (C): 7.096 0.051 ----- 1.263 3.307 0.783 RESID 154 (A): -0.307 -0.848 ----- 1.754 -2.165 0.151 RESID 155 (S): -2.365 -0.113 ----- 0.507 -0.315 0.749 RESID 156 (T): -4.462 0.241 ----- -3.285 1.034 -0.536 DATA CS_STAT_INFO N RMS: 3.311 ppm Count: 150 Average Difference: -0.262 +/- 3.311 ppm DATA CS_STAT_INFO HA RMS: 0.329 ppm Count: 163 Average Difference: 0.038 +/- 0.328 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.409 ppm Count: 156 Average Difference: -0.228 +/- 1.395 ppm DATA CS_STAT_INFO CB RMS: 1.236 ppm Count: 148 Average Difference: -0.151 +/- 1.231 ppm DATA CS_STAT_INFO HN RMS: 0.583 ppm Count: 150 Average Difference: -0.097 +/- 0.577 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 0 (G): CA 43.750 43.750 44.299 -0.549 RESID 1 (S): N 117.201 117.201 115.482 1.719 RESID 1 (S): HA 4.809 4.809 4.635 0.174 RESID 1 (S): CA 56.525 56.525 56.198 0.327 RESID 1 (S): CB 63.385 63.385 63.718 -0.333 RESID 1 (S): H 8.381 8.381 8.223 0.158 RESID 2 (P): HA 4.468 4.468 4.493 -0.025 RESID 2 (P): CA 63.292 63.292 62.900 0.392 RESID 2 (P): CB 32.174 32.174 31.200 0.974 RESID 3 (R): N 121.649 121.649 123.024 -1.375 RESID 3 (R): HA 4.324 4.324 4.663 -0.339 RESID 3 (R): CA 56.226 56.226 55.553 0.673 RESID 3 (R): CB 30.732 30.732 32.093 -1.361 RESID 3 (R): H 8.428 8.428 8.117 0.311 RESID 4 (I): N 122.500 122.500 124.229 -1.729 RESID 4 (I): HA 4.181 4.181 4.318 -0.137 RESID 4 (I): CA 60.943 60.943 61.019 -0.076 RESID 4 (I): CB 38.751 38.751 39.521 -0.770 RESID 4 (I): H 8.165 8.165 8.524 -0.359 RESID 5 (K): N 126.237 126.237 128.707 -2.470 RESID 5 (K): HA 4.402 4.402 4.567 -0.165 RESID 5 (K): CA 56.422 56.422 56.104 0.318 RESID 5 (K): CB 33.130 33.130 32.456 0.674 RESID 5 (K): H 8.500 8.500 8.519 -0.019 RESID 6 (T): N 116.495 116.495 115.528 0.967 RESID 6 (T): HA 4.323 4.323 4.473 -0.150 RESID 6 (T): CA 61.918 61.918 61.188 0.730 RESID 6 (T): CB 69.963 69.963 70.586 -0.623 RESID 6 (T): H 8.194 8.194 8.244 -0.050 RESID 7 (R): N 124.128 124.128 122.384 1.744 RESID 7 (R): HA 4.396 4.396 4.656 -0.260 RESID 7 (R): CA 56.128 56.128 55.709 0.419 RESID 7 (R): CB 30.953 30.953 31.016 -0.063 RESID 7 (R): H 8.458 8.458 8.489 -0.031 RESID 8 (R): N 123.384 123.384 122.370 1.014 RESID 8 (R): HA 4.424 4.424 4.589 -0.165 RESID 8 (R): CA 56.011 56.011 55.041 0.971 RESID 8 (R): CB 31.058 31.058 32.605 -1.546 RESID 8 (R): H 8.526 8.526 8.576 -0.050 RESID 9 (S): N 118.446 118.446 117.046 1.400 RESID 9 (S): HA 4.473 4.473 4.699 -0.226 RESID 9 (S): CA 58.568 58.568 57.684 0.884 RESID 9 (S): CB 63.986 63.986 63.627 0.359 RESID 9 (S): H 8.450 8.450 8.545 -0.095 RESID 10 (K): N 124.117 124.117 123.591 0.526 RESID 10 (K): HA 4.673 4.673 4.904 -0.231 RESID 10 (K): CA 54.412 54.412 53.308 1.104 RESID 10 (K): CB 32.693 32.693 34.327 -1.633 RESID 10 (K): H 8.426 8.426 8.526 -0.100 RESID 11 (P): HA 4.360 4.360 4.533 -0.173 RESID 11 (P): CA 62.861 62.861 62.836 0.025 RESID 11 (P): CB 32.106 32.106 32.118 -0.013 RESID 12 (A): N 124.420 124.420 122.724 1.696 RESID 12 (A): HA 2.889 2.889 3.250 -0.361 RESID 12 (A): CA 49.735 49.735 49.013 0.722 RESID 12 (A): CB 18.066 18.066 16.981 1.085 RESID 12 (A): H 7.890 7.890 7.747 0.143 RESID 13 (P): HA 4.207 4.207 4.432 -0.225 RESID 13 (P): CA 62.111 62.111 61.903 0.208 RESID 13 (P): CB 32.582 32.582 32.484 0.098 RESID 14 (D): N 119.535 119.535 120.093 -0.558 RESID 14 (D): HA 4.379 4.379 4.284 0.095 RESID 14 (D): CA 56.427 56.427 57.465 -1.038 RESID 14 (D): CB 41.177 41.177 40.741 0.436 RESID 14 (D): H 8.206 8.206 8.640 -0.434 RESID 15 (G): N 113.273 113.273 107.748 5.525 RESID 15 (G): CA 45.146 45.146 46.706 -1.560 RESID 15 (G): H 8.723 8.723 8.445 0.278 RESID 16 (F): N 123.113 123.113 122.845 0.268 RESID 16 (F): HA 4.125 4.125 4.238 -0.113 RESID 16 (F): CA 60.715 60.715 59.453 1.262 RESID 16 (F): CB 39.639 39.639 39.113 0.526 RESID 16 (F): H 8.127 8.127 8.307 -0.180 RESID 17 (E): N 115.695 115.695 119.401 -3.706 RESID 17 (E): HA 3.768 3.768 3.841 -0.073 RESID 17 (E): CA 59.234 59.234 59.482 -0.248 RESID 17 (E): CB 28.495 28.495 29.325 -0.830 RESID 17 (E): H 9.088 9.088 8.132 0.956 RESID 18 (K): N 115.887 115.887 117.625 -1.738 RESID 18 (K): HA 4.165 4.165 4.078 0.087 RESID 18 (K): CA 58.249 58.249 58.576 -0.327 RESID 18 (K): CB 32.725 32.725 32.751 -0.026 RESID 18 (K): H 7.285 7.285 7.821 -0.536 RESID 19 (I): N 110.277 110.277 110.734 -0.457 RESID 19 (I): HA 4.722 4.722 4.712 0.010 RESID 19 (I): CA 61.093 61.093 59.990 1.103 RESID 19 (I): CB 39.139 39.139 38.149 0.990 RESID 19 (I): H 7.031 7.031 7.536 -0.505 RESID 20 (K): N 124.540 124.540 122.604 1.936 RESID 20 (K): HA 3.603 3.603 3.896 -0.293 RESID 20 (K): CA 60.917 60.917 59.843 1.074 RESID 20 (K): CB 30.210 30.210 30.545 -0.335 RESID 20 (K): H 7.666 7.666 7.558 0.108 RESID 21 (P): HA 4.292 4.292 4.591 -0.299 RESID 21 (P): CA 66.990 66.990 65.264 1.726 RESID 21 (P): CB 30.779 30.779 31.480 -0.701 RESID 22 (T): N 114.917 114.917 115.346 -0.429 RESID 22 (T): HA 3.866 3.866 4.044 -0.178 RESID 22 (T): CA 66.575 66.575 66.662 -0.087 RESID 22 (T): CB 68.731 68.731 68.153 0.578 RESID 22 (T): H 7.331 7.331 8.452 -1.121 RESID 23 (L): N 120.152 120.152 120.100 0.052 RESID 23 (L): HA 4.397 4.397 4.075 0.322 RESID 23 (L): CA 58.740 58.740 57.680 1.060 RESID 23 (L): CB 40.489 40.489 41.511 -1.022 RESID 23 (L): H 7.991 7.991 7.730 0.261 RESID 24 (T): N 119.365 119.365 115.759 3.606 RESID 24 (T): HA 4.095 4.095 3.922 0.173 RESID 24 (T): CA 66.834 66.834 66.742 0.092 RESID 24 (T): CB 68.614 68.614 68.441 0.173 RESID 24 (T): H 9.175 9.175 7.594 1.581 RESID 25 (D): N 122.865 122.865 122.083 0.782 RESID 25 (D): HA 4.483 4.483 4.332 0.151 RESID 25 (D): CA 58.158 58.158 57.255 0.903 RESID 25 (D): CB 40.329 40.329 40.618 -0.289 RESID 25 (D): H 7.714 7.714 7.773 -0.059 RESID 26 (F): N 116.182 116.182 119.001 -2.819 RESID 26 (F): HA 4.457 4.457 4.151 0.306 RESID 26 (F): CA 62.531 62.531 61.678 0.853 RESID 26 (F): CB 39.468 39.468 38.886 0.581 RESID 26 (F): H 7.816 7.816 7.799 0.017 RESID 27 (E): N 120.107 120.107 118.689 1.418 RESID 27 (E): HA 4.113 4.113 4.040 0.073 RESID 27 (E): CA 59.852 59.852 59.666 0.186 RESID 27 (E): CB 29.692 29.692 29.348 0.344 RESID 27 (E): H 8.068 8.068 8.016 0.052 RESID 28 (I): N 121.494 121.494 118.767 2.727 RESID 28 (I): HA 3.718 3.718 3.861 -0.143 RESID 28 (I): CA 65.002 65.002 64.848 0.154 RESID 28 (I): CB 38.023 38.023 38.193 -0.170 RESID 28 (I): H 8.531 8.531 7.874 0.657 RESID 29 (Q): N 118.941 118.941 119.500 -0.559 RESID 29 (Q): HA 4.180 4.180 4.107 0.073 RESID 29 (Q): CA 59.507 59.507 58.818 0.689 RESID 29 (Q): CB 29.783 29.783 28.290 1.493 RESID 29 (Q): H 8.117 8.117 7.494 0.623 RESID 30 (L): N 121.724 121.724 120.753 0.971 RESID 30 (L): HA 4.032 4.032 4.193 -0.161 RESID 30 (L): CA 58.333 58.333 57.775 0.558 RESID 30 (L): CB 42.339 42.339 42.027 0.312 RESID 30 (L): H 8.677 8.677 8.871 -0.194 RESID 31 (R): N 120.629 120.629 118.503 2.126 RESID 31 (R): HA 4.105 4.105 4.076 0.029 RESID 31 (R): CA 59.340 59.340 59.332 0.008 RESID 31 (R): CB 30.044 30.044 29.300 0.744 RESID 31 (R): H 8.227 8.227 8.183 0.044 RESID 32 (D): N 120.233 120.233 121.442 -1.209 RESID 32 (D): HA 4.484 4.484 4.385 0.099 RESID 32 (D): CA 57.199 57.199 58.109 -0.910 RESID 32 (D): CB 40.202 40.202 40.325 -0.124 RESID 32 (D): H 8.407 8.407 7.864 0.543 RESID 33 (A): N 121.939 121.939 121.797 0.142 RESID 33 (A): HA 4.321 4.321 4.152 0.169 RESID 33 (A): CA 54.207 54.207 55.037 -0.830 RESID 33 (A): CB 18.738 18.738 18.524 0.214 RESID 33 (A): H 8.057 8.057 7.560 0.497 RESID 34 (Q): N 114.736 114.736 117.555 -2.819 RESID 34 (Q): HA 4.248 4.248 4.043 0.205 RESID 34 (Q): CA 56.567 56.567 58.779 -2.212 RESID 34 (Q): CB 29.743 29.743 28.785 0.958 RESID 34 (Q): H 7.746 7.746 8.092 -0.346 RESID 35 (K): N 120.534 120.534 118.785 1.749 RESID 35 (K): HA 4.232 4.232 4.218 0.014 RESID 35 (K): CA 57.427 57.427 58.451 -1.024 RESID 35 (K): CB 32.887 32.887 32.595 0.292 RESID 35 (K): H 7.570 7.570 8.159 -0.589 RESID 36 (D): N 120.943 120.943 120.756 0.187 RESID 36 (D): HA 4.595 4.595 4.387 0.208 RESID 36 (D): CA 54.983 54.983 56.893 -1.910 RESID 36 (D): CB 41.129 41.129 40.839 0.290 RESID 36 (D): H 8.375 8.375 8.075 0.300 RESID 37 (K): N 122.598 122.598 117.939 4.659 RESID 37 (K): HA 4.365 4.365 4.003 0.362 RESID 37 (K): CA 56.725 56.725 57.465 -0.740 RESID 37 (K): CB 32.823 32.823 32.783 0.040 RESID 37 (K): H 8.446 8.446 7.647 0.799 RESID 38 (S): N 115.849 115.849 111.615 4.234 RESID 38 (S): HA 4.423 4.423 4.252 0.171 RESID 38 (S): CA 59.193 59.193 59.128 0.065 RESID 38 (S): CB 63.744 63.744 63.043 0.701 RESID 38 (S): H 8.392 8.392 7.774 0.618 RESID 39 (S): N 117.258 117.258 116.427 0.831 RESID 39 (S): HA 4.445 4.445 4.503 -0.058 RESID 39 (S): CA 58.933 58.933 59.969 -1.036 RESID 39 (S): CB 63.711 63.711 63.841 -0.130 RESID 39 (S): H 8.283 8.283 8.409 -0.126 RESID 40 (K): N 122.427 122.427 122.840 -0.413 RESID 40 (K): HA 4.321 4.321 4.479 -0.158 RESID 40 (K): CA 56.847 56.847 55.437 1.410 RESID 40 (K): CB 32.764 32.764 31.661 1.103 RESID 40 (K): H 8.263 8.263 8.386 -0.123 RESID 41 (L): N 121.281 121.281 122.210 -0.929 RESID 41 (L): HA 4.308 4.308 4.366 -0.058 RESID 41 (L): CA 55.335 55.335 55.795 -0.460 RESID 41 (L): CB 42.212 42.212 43.906 -1.694 RESID 41 (L): H 8.068 8.068 7.621 0.447 RESID 42 (A): N 123.964 123.964 128.051 -4.087 RESID 42 (A): HA 4.274 4.274 4.688 -0.414 RESID 42 (A): CA 52.851 52.851 51.636 1.215 RESID 42 (A): CB 19.135 19.135 19.150 -0.015 RESID 42 (A): H 8.111 8.111 8.525 -0.414 RESID 43 (A): N 122.146 122.146 127.030 -4.884 RESID 43 (A): HA 4.297 4.297 4.314 -0.017 RESID 43 (A): CA 52.727 52.727 52.578 0.149 RESID 43 (A): CB 19.318 19.318 20.030 -0.712 RESID 43 (A): H 8.101 8.101 8.337 -0.236 RESID 44 (K): N 119.454 119.454 121.506 -2.052 RESID 44 (K): HA 4.349 4.349 3.881 0.468 RESID 44 (K): CA 56.267 56.267 56.588 -0.321 RESID 44 (K): CB 32.825 32.825 31.300 1.525 RESID 44 (K): H 8.198 8.198 8.590 -0.392 RESID 45 (S): N 116.660 116.660 115.761 0.899 RESID 45 (S): HA 4.368 4.368 4.290 0.078 RESID 45 (S): CA 58.477 58.477 59.824 -1.347 RESID 45 (S): CB 64.063 64.063 63.655 0.408 RESID 45 (S): H 8.251 8.251 8.273 -0.022 RESID 46 (N): N 120.516 120.516 119.835 0.681 RESID 46 (N): HA 4.361 4.361 4.242 0.119 RESID 46 (N): CA 54.657 54.657 56.615 -1.958 RESID 46 (N): CB 37.649 37.649 37.996 -0.347 RESID 46 (N): H 8.498 8.498 8.498 0.000 RESID 47 (E): N 117.964 117.964 116.693 1.271 RESID 47 (E): HA 3.350 3.350 2.483 0.867 RESID 47 (E): CA 59.213 59.213 58.901 0.312 RESID 47 (E): CB 28.998 28.998 28.854 0.144 RESID 47 (E): H 8.016 8.016 8.163 -0.147 RESID 48 (Q): N 119.468 119.468 119.128 0.340 RESID 48 (Q): HA 4.250 4.250 4.040 0.210 RESID 48 (Q): CA 58.529 58.529 58.161 0.368 RESID 48 (Q): CB 28.902 28.902 28.218 0.684 RESID 48 (Q): H 7.892 7.892 7.600 0.292 RESID 49 (L): N 120.145 120.145 119.903 0.242 RESID 49 (L): HA 4.232 4.232 3.959 0.273 RESID 49 (L): CA 57.479 57.479 57.967 -0.488 RESID 49 (L): CB 41.391 41.391 41.715 -0.324 RESID 49 (L): H 7.699 7.699 7.791 -0.092 RESID 50 (W): N 119.596 119.596 117.981 1.615 RESID 50 (W): HA 4.520 4.520 4.407 0.113 RESID 50 (W): CA 58.353 58.353 57.885 0.468 RESID 50 (W): CB 28.880 28.880 28.104 0.776 RESID 50 (W): H 8.385 8.385 7.878 0.507 RESID 51 (E): N 119.362 119.362 119.806 -0.444 RESID 51 (E): HA 4.145 4.145 4.294 -0.149 RESID 51 (E): CA 60.035 60.035 59.349 0.686 RESID 51 (E): CB 29.675 29.675 29.442 0.234 RESID 51 (E): H 8.223 8.223 7.942 0.281 RESID 52 (I): N 119.018 119.018 119.400 -0.382 RESID 52 (I): HA 3.673 3.673 3.737 -0.064 RESID 52 (I): CA 65.511 65.511 65.114 0.397 RESID 52 (I): CB 38.532 38.532 38.081 0.451 RESID 52 (I): H 7.801 7.801 7.358 0.443 RESID 53 (M): N 118.133 118.133 117.227 0.906 RESID 53 (M): HA 4.452 4.452 4.117 0.335 RESID 53 (M): CA 58.216 58.216 58.625 -0.409 RESID 53 (M): CB 31.838 31.838 31.972 -0.134 RESID 53 (M): H 8.411 8.411 8.029 0.382 RESID 54 (Q): N 120.855 120.855 119.324 1.531 RESID 54 (Q): HA 4.333 4.333 3.986 0.347 RESID 54 (Q): CA 59.004 59.004 58.392 0.612 RESID 54 (Q): CB 27.824 27.824 28.913 -1.089 RESID 54 (Q): H 8.860 8.860 8.530 0.330 RESID 55 (L): N 122.788 122.788 120.291 2.497 RESID 55 (L): HA 4.302 4.302 4.171 0.131 RESID 55 (L): CA 58.685 58.685 58.311 0.374 RESID 55 (L): CB 42.695 42.695 42.050 0.645 RESID 55 (L): H 8.298 8.298 8.148 0.150 RESID 56 (H): N 118.426 118.426 117.444 0.982 RESID 56 (H): HA 4.317 4.317 4.122 0.195 RESID 56 (H): CA 60.732 60.732 60.447 0.285 RESID 56 (H): CB 30.530 30.530 29.746 0.784 RESID 56 (H): H 8.416 8.416 7.897 0.519 RESID 57 (H): N 121.197 121.197 119.069 2.128 RESID 57 (H): HA 4.318 4.318 4.530 -0.212 RESID 57 (H): CA 60.739 60.739 58.973 1.766 RESID 57 (H): CB 28.726 28.726 30.232 -1.506 RESID 57 (H): H 8.608 8.608 8.153 0.455 RESID 58 (Q): N 118.739 118.739 118.724 0.015 RESID 58 (Q): HA 4.202 4.202 4.127 0.075 RESID 58 (Q): CA 59.507 59.507 59.574 -0.067 RESID 58 (Q): CB 29.111 29.111 28.436 0.675 RESID 58 (Q): H 9.206 9.206 8.470 0.736 RESID 59 (R): N 122.498 122.498 119.363 3.135 RESID 59 (R): HA 3.437 3.437 3.877 -0.440 RESID 59 (R): CA 60.361 60.361 59.005 1.356 RESID 59 (R): H 8.623 8.623 7.897 0.726 RESID 60 (S): N 114.930 114.930 115.358 -0.428 RESID 60 (S): HA 4.515 4.515 4.317 0.198 RESID 60 (S): CA 64.832 64.832 61.674 3.158 RESID 60 (S): CB 63.583 63.583 63.101 0.482 RESID 60 (S): H 7.993 7.993 8.389 -0.396 RESID 61 (R): N 124.417 124.417 122.508 1.909 RESID 61 (R): HA 4.204 4.204 4.031 0.173 RESID 61 (R): CA 58.852 58.852 59.765 -0.913 RESID 61 (R): CB 29.077 29.077 30.189 -1.112 RESID 61 (R): H 9.569 9.569 8.407 1.162 RESID 62 (Y): N 124.484 124.484 121.124 3.360 RESID 62 (Y): HA 4.676 4.676 4.296 0.380 RESID 62 (Y): CA 61.006 61.006 62.041 -1.035 RESID 62 (Y): CB 38.392 38.392 38.762 -0.370 RESID 62 (Y): H 8.622 8.622 8.421 0.201 RESID 63 (I): N 119.789 119.789 119.107 0.682 RESID 63 (I): HA 3.492 3.492 3.747 -0.255 RESID 63 (I): CA 65.693 65.693 65.658 0.035 RESID 63 (I): CB 38.023 38.023 38.202 -0.179 RESID 63 (I): H 7.588 7.588 8.497 -0.909 RESID 64 (Y): N 120.485 120.485 121.400 -0.915 RESID 64 (Y): HA 4.577 4.577 4.276 0.301 RESID 64 (Y): CA 61.759 61.759 62.701 -0.942 RESID 64 (Y): CB 39.772 39.772 38.622 1.150 RESID 64 (Y): H 9.166 9.166 9.182 -0.016 RESID 65 (T): N 117.072 117.072 117.649 -0.577 RESID 65 (T): HA 3.562 3.562 3.978 -0.416 RESID 65 (T): CA 67.016 67.016 67.828 -0.812 RESID 65 (T): CB 68.711 68.711 68.820 -0.109 RESID 65 (T): H 8.987 8.987 8.810 0.177 RESID 66 (L): N 122.107 122.107 120.598 1.509 RESID 66 (L): HA 3.782 3.782 4.261 -0.479 RESID 66 (L): CA 58.476 58.476 58.197 0.279 RESID 66 (L): CB 43.183 43.183 40.972 2.211 RESID 66 (L): H 8.286 8.286 7.694 0.592 RESID 67 (Y): N 115.264 115.264 119.355 -4.091 RESID 67 (Y): HA 4.344 4.344 4.067 0.277 RESID 67 (Y): CA 60.830 60.830 61.335 -0.505 RESID 67 (Y): CB 40.376 40.376 39.590 0.786 RESID 67 (Y): H 7.983 7.983 8.215 -0.232 RESID 68 (Y): N 113.945 113.945 115.033 -1.088 RESID 68 (Y): HA 3.699 3.699 4.237 -0.538 RESID 68 (Y): CA 62.030 62.030 59.140 2.890 RESID 68 (Y): CB 38.046 38.046 38.114 -0.068 RESID 68 (Y): H 8.297 8.297 8.119 0.178 RESID 69 (K): N 114.346 114.346 117.289 -2.943 RESID 69 (K): HA 4.564 4.564 4.464 0.100 RESID 69 (K): CA 56.821 56.821 56.829 -0.008 RESID 69 (K): CB 31.980 31.980 33.455 -1.475 RESID 69 (K): H 7.084 7.084 7.553 -0.469 RESID 70 (R): N 114.676 114.676 120.093 -5.417 RESID 70 (R): HA 4.251 4.251 4.167 0.084 RESID 70 (R): CA 56.314 56.314 56.733 -0.419 RESID 70 (R): CB 31.128 31.128 30.557 0.571 RESID 70 (R): H 8.178 8.178 8.320 -0.142 RESID 71 (K): N 115.371 115.371 115.814 -0.443 RESID 71 (K): HA 4.036 4.036 3.814 0.222 RESID 71 (K): CA 57.121 57.121 57.266 -0.145 RESID 71 (K): CB 28.897 28.897 30.198 -1.301 RESID 71 (K): H 6.843 6.843 7.794 -0.951 RESID 72 (A): N 117.701 117.701 121.240 -3.539 RESID 72 (A): HA 4.395 4.395 4.488 -0.093 RESID 72 (A): CA 52.597 52.597 52.014 0.583 RESID 72 (A): CB 21.560 21.560 19.909 1.651 RESID 72 (A): H 8.560 8.560 7.686 0.874 RESID 73 (I): N 107.605 107.605 117.239 -9.634 RESID 73 (I): CB 42.724 42.724 41.459 1.265 RESID 73 (I): H 7.074 7.074 7.438 -0.364 RESID 74 (S): N 118.425 118.425 118.346 0.079 RESID 74 (S): HA 4.484 4.484 4.896 -0.412 RESID 74 (S): CA 57.082 57.082 56.758 0.324 RESID 74 (S): CB 65.396 65.396 65.005 0.391 RESID 74 (S): H 8.797 8.797 8.506 0.291 RESID 75 (K): N 121.891 121.891 124.926 -3.035 RESID 75 (K): HA 3.851 3.851 4.192 -0.341 RESID 75 (K): CA 59.624 59.624 59.933 -0.309 RESID 75 (K): CB 32.368 32.368 32.435 -0.067 RESID 75 (K): H 9.024 9.024 9.134 -0.110 RESID 76 (D): N 115.908 115.908 118.709 -2.801 RESID 76 (D): HA 4.423 4.423 4.406 0.017 RESID 76 (D): CA 57.362 57.362 57.526 -0.164 RESID 76 (D): CB 40.391 40.391 40.402 -0.011 RESID 76 (D): H 8.161 8.161 8.512 -0.351 RESID 77 (L): N 121.705 121.705 121.401 0.304 RESID 77 (L): HA 4.180 4.180 4.110 0.070 RESID 77 (L): CA 57.818 57.818 57.810 0.008 RESID 77 (L): H 8.345 8.345 7.751 0.594 RESID 78 (Y): N 121.511 121.511 119.802 1.709 RESID 78 (Y): HA 3.789 3.789 3.997 -0.208 RESID 78 (Y): CA 62.857 62.857 60.636 2.221 RESID 78 (Y): CB 38.369 38.369 37.754 0.615 RESID 78 (Y): H 8.598 8.598 8.566 0.032 RESID 79 (D): N 117.189 117.189 119.822 -2.633 RESID 79 (D): HA 4.066 4.066 4.013 0.053 RESID 79 (D): CA 57.219 57.219 57.224 -0.005 RESID 79 (D): CB 40.003 40.003 40.680 -0.677 RESID 79 (D): H 9.106 9.106 8.533 0.573 RESID 80 (W): N 123.400 123.400 122.577 0.823 RESID 80 (W): HA 4.160 4.160 4.130 0.030 RESID 80 (W): CA 62.368 62.368 61.903 0.465 RESID 80 (W): CB 29.969 29.969 29.327 0.642 RESID 80 (W): H 7.931 7.931 8.508 -0.577 RESID 81 (L): N 119.674 119.674 118.877 0.797 RESID 81 (L): HA 3.971 3.971 2.788 1.183 RESID 81 (L): CA 58.294 58.294 57.531 0.763 RESID 81 (L): CB 41.818 41.818 41.650 0.168 RESID 81 (L): H 8.814 8.814 7.963 0.851 RESID 82 (I): N 118.746 118.746 116.981 1.765 RESID 82 (I): HA 3.861 3.861 3.731 0.130 RESID 82 (I): CA 62.734 62.734 63.118 -0.384 RESID 82 (I): CB 36.236 36.236 36.689 -0.453 RESID 82 (I): H 7.886 7.886 7.470 0.416 RESID 83 (K): N 124.819 124.819 119.004 5.815 RESID 83 (K): HA 3.911 3.911 4.095 -0.184 RESID 83 (K): CA 59.643 59.643 58.162 1.481 RESID 83 (K): CB 32.027 32.027 32.558 -0.531 RESID 83 (K): H 8.224 8.224 7.673 0.551 RESID 84 (E): N 115.404 115.404 117.424 -2.020 RESID 84 (E): HA 3.841 3.841 4.262 -0.421 RESID 84 (E): CA 55.582 55.582 54.850 0.732 RESID 84 (E): CB 29.459 29.459 28.344 1.115 RESID 84 (E): H 8.138 8.138 7.408 0.730 RESID 85 (K): N 111.563 111.563 118.461 -6.898 RESID 85 (K): HA 3.820 3.820 3.948 -0.128 RESID 85 (K): CA 57.890 57.890 57.238 0.652 RESID 85 (K): CB 28.005 28.005 30.498 -2.493 RESID 85 (K): H 7.719 7.719 7.830 -0.111 RESID 86 (Y): N 116.916 116.916 119.229 -2.313 RESID 86 (Y): HA 4.137 4.137 4.417 -0.280 RESID 86 (Y): CA 61.228 61.228 59.195 2.033 RESID 86 (Y): CB 39.535 39.535 40.743 -1.208 RESID 86 (Y): H 8.521 8.521 7.878 0.643 RESID 87 (A): N 113.715 113.715 119.612 -5.897 RESID 87 (A): HA 4.738 4.738 4.389 0.349 RESID 87 (A): CA 49.121 49.121 50.728 -1.607 RESID 87 (A): CB 23.295 23.295 21.076 2.219 RESID 87 (A): H 6.959 6.959 7.958 -0.999 RESID 88 (D): N 119.344 119.344 119.803 -0.459 RESID 88 (D): HA 4.544 4.544 4.929 -0.385 RESID 88 (D): CA 52.714 52.714 53.288 -0.574 RESID 88 (D): CB 41.845 41.845 41.572 0.273 RESID 88 (D): H 7.870 7.870 8.756 -0.886 RESID 89 (K): N 125.312 125.312 126.318 -1.006 RESID 89 (K): HA 3.834 3.834 4.125 -0.291 RESID 89 (K): CA 59.409 59.409 59.853 -0.444 RESID 89 (K): CB 32.848 32.848 32.588 0.260 RESID 89 (K): H 8.467 8.467 8.717 -0.250 RESID 90 (L): N 119.899 119.899 120.951 -1.052 RESID 90 (L): HA 4.023 4.023 4.076 -0.053 RESID 90 (L): CA 57.049 57.049 57.852 -0.803 RESID 90 (L): CB 41.099 41.099 41.593 -0.494 RESID 90 (L): H 8.076 8.076 7.869 0.207 RESID 91 (L): N 123.148 123.148 120.320 2.828 RESID 91 (L): HA 3.498 3.498 3.787 -0.289 RESID 91 (L): CA 56.971 56.971 57.609 -0.638 RESID 91 (L): CB 41.823 41.823 41.756 0.067 RESID 91 (L): H 7.120 7.120 8.922 -1.802 RESID 92 (I): N 116.780 116.780 118.872 -2.092 RESID 92 (I): HA 3.265 3.265 3.901 -0.636 RESID 92 (I): CA 65.178 65.178 65.489 -0.311 RESID 92 (I): CB 38.209 38.209 37.827 0.383 RESID 92 (I): H 7.384 7.384 8.320 -0.936 RESID 93 (A): N 117.061 117.061 122.274 -5.213 RESID 93 (A): HA 3.930 3.930 4.059 -0.129 RESID 93 (A): CA 54.839 54.839 55.499 -0.660 RESID 93 (A): CB 18.125 18.125 18.161 -0.036 RESID 93 (A): H 7.437 7.437 8.440 -1.003 RESID 94 (K): N 116.036 116.036 118.767 -2.731 RESID 94 (K): HA 3.803 3.803 3.524 0.279 RESID 94 (K): CA 56.945 56.945 58.462 -1.518 RESID 94 (K): CB 31.047 31.047 31.526 -0.479 RESID 94 (K): H 7.012 7.012 7.387 -0.375 RESID 95 (W): N 118.700 118.700 116.587 2.113 RESID 95 (W): HA 4.814 4.814 4.514 0.300 RESID 95 (W): CA 57.136 57.136 59.356 -2.220 RESID 95 (W): CB 28.171 28.171 29.129 -0.958 RESID 95 (W): H 7.611 7.611 7.531 0.080 RESID 96 (R): N 113.031 113.031 116.448 -3.417 RESID 96 (R): HA 4.233 4.233 4.275 -0.042 RESID 96 (R): CA 56.234 56.234 57.886 -1.651 RESID 96 (R): CB 30.245 30.245 30.674 -0.429 RESID 96 (R): H 7.066 7.066 7.498 -0.432 RESID 97 (K): N 123.252 123.252 119.407 3.845 RESID 97 (K): HA 4.634 4.634 4.283 0.351 RESID 97 (K): CA 54.937 54.937 57.039 -2.103 RESID 97 (K): CB 34.166 34.166 32.853 1.313 RESID 97 (K): H 8.467 8.467 8.254 0.213 RESID 98 (T): N 119.993 119.993 112.119 7.874 RESID 98 (T): HA 4.224 4.224 4.437 -0.213 RESID 98 (T): CA 64.670 64.670 61.971 2.699 RESID 98 (T): CB 69.200 69.200 69.445 -0.245 RESID 98 (T): H 8.329 8.329 8.215 0.114 RESID 99 (G): N 116.645 116.645 113.107 3.538 RESID 99 (G): CA 45.047 45.047 44.727 0.320 RESID 99 (G): H 9.273 9.273 8.725 0.548 RESID 100 (Y): N 120.784 120.784 119.926 0.858 RESID 100 (Y): HA 4.704 4.704 4.777 -0.073 RESID 100 (Y): CA 57.697 57.697 55.974 1.723 RESID 100 (Y): CB 39.413 39.413 37.311 2.102 RESID 100 (Y): H 8.457 8.457 8.114 0.343 RESID 101 (E): N 119.482 119.482 122.343 -2.861 RESID 101 (E): HA 4.601 4.601 4.501 0.100 RESID 101 (E): CA 61.207 61.207 57.212 3.995 RESID 101 (E): CB 29.648 29.648 30.522 -0.874 RESID 101 (E): H 9.836 9.836 8.630 1.206 RESID 102 (K): N 115.179 115.179 121.209 -6.030 RESID 102 (K): HA 4.295 4.295 4.662 -0.367 RESID 102 (K): CA 54.207 54.207 55.350 -1.143 RESID 102 (K): CB 32.489 32.489 32.424 0.065 RESID 102 (K): H 8.291 8.291 7.774 0.517 RESID 103 (L): N 119.637 119.637 118.689 0.948 RESID 103 (L): HA 4.385 4.385 5.009 -0.624 RESID 103 (L): CA 56.549 56.549 53.982 2.567 RESID 103 (L): CB 43.864 43.864 44.415 -0.551 RESID 103 (L): H 7.642 7.642 8.004 -0.362 RESID 104 (C): N 129.651 129.651 117.230 12.421 RESID 104 (C): HA 4.498 4.498 5.101 -0.603 RESID 104 (C): CA 58.076 58.076 58.486 -0.410 RESID 104 (C): CB 32.301 32.301 28.302 3.998 RESID 104 (C): H 8.638 8.638 8.882 -0.244 RESID 105 (C): N 120.206 120.206 117.578 2.628 RESID 105 (C): HA 4.806 4.806 4.821 -0.015 RESID 105 (C): CA 58.271 58.271 56.991 1.280 RESID 105 (C): CB 32.062 32.062 30.378 1.684 RESID 105 (C): H 8.158 8.158 7.838 0.320 RESID 106 (L): N 115.513 115.513 120.805 -5.292 RESID 106 (L): HA 4.054 4.054 4.296 -0.242 RESID 106 (L): CA 56.110 56.110 56.741 -0.631 RESID 106 (L): CB 41.227 41.227 42.570 -1.343 RESID 106 (L): H 8.466 8.466 8.446 0.020 RESID 107 (R): N 122.711 122.711 118.723 3.988 RESID 107 (R): HA 3.993 3.993 4.519 -0.526 RESID 107 (R): CA 58.311 58.311 56.178 2.133 RESID 107 (R): CB 28.965 28.965 29.051 -0.086 RESID 107 (R): H 8.131 8.131 8.189 -0.058 RESID 108 (C): N 119.055 119.055 116.366 2.689 RESID 108 (C): HA 4.101 4.101 4.702 -0.601 RESID 108 (C): CA 63.936 63.936 59.491 4.445 RESID 108 (C): CB 30.934 30.934 29.046 1.888 RESID 108 (C): H 8.010 8.010 8.146 -0.136 RESID 109 (I): N 107.315 107.315 116.179 -8.864 RESID 109 (I): HA 4.684 4.684 3.974 0.710 RESID 109 (I): CA 60.483 60.483 63.241 -2.758 RESID 109 (I): CB 38.320 38.320 38.160 0.160 RESID 109 (I): H 7.105 7.105 7.884 -0.779 RESID 110 (Q): N 122.468 122.468 117.565 4.903 RESID 110 (Q): HA 4.268 4.268 4.508 -0.240 RESID 110 (Q): CA 55.981 55.981 54.866 1.115 RESID 110 (Q): CB 29.656 29.656 31.920 -2.264 RESID 110 (Q): H 7.156 7.156 7.527 -0.371 RESID 111 (K): N 124.650 124.650 123.303 1.347 RESID 111 (K): HA 4.246 4.246 4.387 -0.141 RESID 111 (K): CA 56.546 56.546 56.154 0.392 RESID 111 (K): CB 32.846 32.846 33.575 -0.729 RESID 111 (K): H 8.522 8.522 8.681 -0.159 RESID 112 (N): N 120.972 120.972 117.214 3.758 RESID 112 (N): HA 4.778 4.778 4.925 -0.147 RESID 112 (N): CA 52.902 52.902 52.525 0.377 RESID 112 (N): CB 39.328 39.328 40.339 -1.011 RESID 112 (N): H 8.360 8.360 8.411 -0.051 RESID 113 (E): N 121.710 121.710 119.227 2.483 RESID 113 (E): HA 4.248 4.248 4.019 0.229 RESID 113 (E): CA 58.611 58.611 57.396 1.215 RESID 113 (E): CB 29.590 29.590 29.833 -0.243 RESID 113 (E): H 9.023 9.023 8.660 0.363 RESID 114 (T): N 112.186 112.186 117.118 -4.932 RESID 114 (T): HA 4.321 4.321 4.560 -0.239 RESID 114 (T): CA 63.161 63.161 62.188 0.973 RESID 114 (T): CB 69.481 69.481 68.109 1.372 RESID 114 (T): H 8.112 8.112 8.396 -0.284 RESID 115 (N): N 119.112 119.112 122.183 -3.071 RESID 115 (N): HA 4.829 4.829 4.932 -0.103 RESID 115 (N): CA 53.110 53.110 52.355 0.755 RESID 115 (N): CB 38.659 38.659 41.023 -2.364 RESID 115 (N): H 8.047 8.047 8.114 -0.067 RESID 116 (N): N 117.175 117.175 117.838 -0.663 RESID 116 (N): HA 4.615 4.615 4.961 -0.346 RESID 116 (N): CA 53.965 53.965 53.034 0.931 RESID 116 (N): CB 38.173 38.173 39.129 -0.956 RESID 116 (N): H 8.364 8.364 8.763 -0.399 RESID 117 (G): N 107.294 107.294 110.647 -3.353 RESID 117 (G): CA 45.882 45.882 45.797 0.085 RESID 117 (G): H 8.264 8.264 8.602 -0.338 RESID 118 (S): N 115.475 115.475 119.716 -4.241 RESID 118 (S): HA 4.586 4.586 4.819 -0.233 RESID 118 (S): CA 57.974 57.974 57.698 0.276 RESID 118 (S): CB 64.479 64.479 64.276 0.203 RESID 118 (S): H 7.905 7.905 8.219 -0.314 RESID 119 (T): N 111.360 111.360 116.387 -5.027 RESID 119 (T): HA 4.450 4.450 4.560 -0.110 RESID 119 (T): CA 61.215 61.215 61.079 0.136 RESID 119 (T): CB 70.569 70.569 71.004 -0.435 RESID 119 (T): H 8.044 8.044 8.112 -0.068 RESID 120 (C): N 122.708 122.708 122.003 0.705 RESID 120 (C): HA 4.255 4.255 4.505 -0.250 RESID 120 (C): CA 61.469 61.469 59.600 1.869 RESID 120 (C): CB 30.892 30.892 28.353 2.539 RESID 120 (C): H 8.045 8.045 8.362 -0.317 RESID 121 (I): N 132.463 132.463 124.085 8.378 RESID 121 (I): HA 4.025 4.025 3.826 0.199 RESID 121 (I): CA 63.353 63.353 63.050 0.303 RESID 121 (I): CB 38.222 38.222 37.634 0.588 RESID 121 (I): H 8.237 8.237 8.559 -0.322 RESID 122 (C): N 123.931 123.931 118.109 5.822 RESID 122 (C): HA 4.233 4.233 3.804 0.429 RESID 122 (C): CA 60.230 60.230 60.488 -0.258 RESID 122 (C): CB 30.602 30.602 25.774 4.828 RESID 122 (C): H 9.355 9.355 7.500 1.855 RESID 123 (R): N 119.561 119.561 120.626 -1.065 RESID 123 (R): HA 4.150 4.150 4.291 -0.141 RESID 123 (R): CA 53.177 53.177 58.227 -5.050 RESID 123 (R): CB 27.961 27.961 30.254 -2.293 RESID 123 (R): H 7.677 7.677 7.916 -0.239 RESID 124 (V): N 122.794 122.794 121.248 1.546 RESID 124 (V): HA 4.081 4.081 4.145 -0.064 RESID 124 (V): CA 60.647 60.647 59.585 1.062 RESID 124 (V): CB 32.857 32.857 30.783 2.074 RESID 124 (V): H 7.578 7.578 7.310 0.268 RESID 125 (P): HA 4.263 4.263 4.493 -0.230 RESID 125 (P): CA 63.268 63.268 62.208 1.060 RESID 125 (P): CB 32.379 32.379 32.941 -0.562 RESID 126 (R): N 128.350 128.350 119.273 9.077 RESID 126 (R): HA 3.912 3.912 4.046 -0.134 RESID 126 (R): CA 59.653 59.653 59.809 -0.156 RESID 126 (R): CB 29.339 29.339 29.847 -0.508 RESID 126 (R): H 9.534 9.534 8.934 0.600 RESID 127 (A): N 119.169 119.169 121.545 -2.376 RESID 127 (A): HA 4.192 4.192 4.059 0.133 RESID 127 (A): CA 55.227 55.227 55.170 0.057 RESID 127 (A): CB 18.363 18.363 17.901 0.462 RESID 127 (A): H 9.263 9.263 8.455 0.808 RESID 128 (Q): N 117.345 117.345 118.037 -0.692 RESID 128 (Q): HA 4.209 4.209 4.131 0.078 RESID 128 (Q): CA 58.506 58.506 58.828 -0.322 RESID 128 (Q): CB 28.220 28.220 28.300 -0.080 RESID 128 (Q): H 7.448 7.448 8.315 -0.867 RESID 129 (L): N 120.561 120.561 120.607 -0.046 RESID 129 (L): HA 4.088 4.088 3.966 0.122 RESID 129 (L): CA 57.952 57.952 57.966 -0.014 RESID 129 (L): CB 41.817 41.817 41.990 -0.173 RESID 129 (L): H 7.622 7.622 7.548 0.074 RESID 130 (E): N 119.122 119.122 118.869 0.253 RESID 130 (E): HA 3.956 3.956 3.909 0.047 RESID 130 (E): CA 59.353 59.353 59.930 -0.577 RESID 130 (E): CB 29.337 29.337 29.323 0.014 RESID 130 (E): H 8.656 8.656 8.721 -0.065 RESID 131 (E): N 121.469 121.469 118.960 2.509 RESID 131 (E): HA 4.163 4.163 3.999 0.164 RESID 131 (E): CA 59.288 59.288 59.664 -0.376 RESID 131 (E): CB 29.422 29.422 29.558 -0.136 RESID 131 (E): H 7.922 7.922 7.816 0.106 RESID 132 (E): N 119.241 119.241 119.462 -0.221 RESID 132 (E): HA 3.998 3.998 4.057 -0.059 RESID 132 (E): CA 59.327 59.327 59.185 0.142 RESID 132 (E): CB 29.421 29.421 29.447 -0.026 RESID 132 (E): H 8.099 8.099 7.517 0.582 RESID 133 (A): N 121.302 121.302 121.530 -0.228 RESID 133 (A): HA 4.053 4.053 4.062 -0.009 RESID 133 (A): CA 54.973 54.973 55.119 -0.146 RESID 133 (A): CB 18.154 18.154 18.208 -0.054 RESID 133 (A): H 7.795 7.795 7.527 0.268 RESID 134 (R): N 118.757 118.757 117.775 0.982 RESID 134 (R): HA 4.143 4.143 4.027 0.116 RESID 134 (R): CA 59.438 59.438 59.434 0.004 RESID 134 (R): CB 30.148 30.148 30.076 0.073 RESID 134 (R): H 8.145 8.145 8.062 0.083 RESID 135 (K): N 119.496 119.496 119.473 0.023 RESID 135 (K): HA 4.073 4.073 4.162 -0.089 RESID 135 (K): CA 59.327 59.327 58.796 0.531 RESID 135 (K): CB 32.539 32.539 32.434 0.105 RESID 135 (K): H 8.036 8.036 7.582 0.454 RESID 136 (K): N 116.645 116.645 118.016 -1.371 RESID 136 (K): HA 4.362 4.362 4.401 -0.039 RESID 136 (K): CA 56.575 56.575 55.374 1.201 RESID 136 (K): CB 33.629 33.629 32.647 0.982 RESID 136 (K): H 7.682 7.682 7.450 0.232 RESID 137 (G): N 109.349 109.349 109.597 -0.248 RESID 137 (G): CA 46.358 46.358 46.330 0.028 RESID 137 (G): H 8.064 8.064 7.718 0.346 RESID 138 (T): N 112.870 112.870 113.599 -0.729 RESID 138 (T): HA 4.735 4.735 4.620 0.115 RESID 138 (T): CA 59.308 59.308 60.493 -1.185 RESID 138 (T): CB 70.755 70.755 70.928 -0.173 RESID 138 (T): H 8.111 8.111 8.091 0.020 RESID 139 (Q): N 118.177 118.177 120.678 -2.501 RESID 139 (Q): HA 4.609 4.609 4.615 -0.006 RESID 139 (Q): CA 54.435 54.435 55.175 -0.740 RESID 139 (Q): CB 30.777 30.777 30.946 -0.169 RESID 139 (Q): H 8.227 8.227 8.340 -0.113 RESID 140 (V): N 123.601 123.601 120.993 2.608 RESID 140 (V): HA 3.790 3.790 4.465 -0.675 RESID 140 (V): CA 63.934 63.934 61.406 2.528 RESID 140 (V): CB 32.154 32.154 34.129 -1.974 RESID 140 (V): H 8.839 8.839 8.026 0.813 RESID 141 (S): HA 4.524 4.524 4.684 -0.160 RESID 141 (S): CA 57.841 57.841 58.548 -0.707 RESID 141 (S): CB 64.174 64.174 63.826 0.348 RESID 142 (F): N 123.726 123.726 126.630 -2.904 RESID 142 (F): HA 4.458 4.458 4.854 -0.396 RESID 142 (F): CA 58.673 58.673 57.790 0.883 RESID 142 (F): CB 40.055 40.055 41.579 -1.524 RESID 142 (F): H 7.534 7.534 8.353 -0.819 RESID 143 (H): N 126.548 126.548 119.451 7.097 RESID 143 (H): HA 4.336 4.336 4.448 -0.112 RESID 143 (H): CA 56.837 56.837 56.282 0.555 RESID 143 (H): CB 31.949 31.949 32.185 -0.236 RESID 143 (H): H 8.308 8.308 7.324 0.984 RESID 144 (Q): N 115.094 115.094 116.347 -1.253 RESID 144 (Q): HA 4.433 4.433 4.418 0.015 RESID 144 (Q): CA 54.210 54.210 53.235 0.975 RESID 144 (Q): CB 32.925 32.925 32.017 0.908 RESID 144 (Q): H 7.203 7.203 6.944 0.259 RESID 145 (C): N 123.088 123.088 118.737 4.351 RESID 145 (C): HA 4.961 4.961 4.951 0.010 RESID 145 (C): CA 57.978 57.978 57.230 0.748 RESID 145 (C): CB 33.555 33.555 29.794 3.761 RESID 145 (C): H 8.668 8.668 8.577 0.091 RESID 146 (V): N 113.265 113.265 121.129 -7.864 RESID 146 (V): HA 4.238 4.238 4.259 -0.021 RESID 146 (V): CA 64.001 64.001 64.599 -0.598 RESID 146 (V): CB 32.157 32.157 32.216 -0.059 RESID 146 (V): H 8.198 8.198 8.485 -0.287 RESID 147 (H): N 120.556 120.556 118.832 1.724 RESID 147 (H): HA 4.604 4.604 4.361 0.243 RESID 147 (H): CA 58.708 58.708 58.488 0.220 RESID 147 (H): CB 32.204 32.204 29.182 3.022 RESID 147 (H): H 7.151 7.151 8.406 -1.255 RESID 148 (C): N 112.110 112.110 112.251 -0.141 RESID 148 (C): HA 4.889 4.889 4.852 0.037 RESID 148 (C): CA 57.952 57.952 55.543 2.409 RESID 148 (C): CB 32.956 32.956 30.291 2.665 RESID 148 (C): H 7.413 7.413 7.283 0.130 RESID 149 (G): N 112.797 112.797 108.202 4.595 RESID 149 (G): CA 45.327 45.327 44.343 0.984 RESID 149 (G): H 6.949 6.949 8.299 -1.350 RESID 150 (C): N 127.277 127.277 120.248 7.029 RESID 150 (C): HA 3.932 3.932 4.543 -0.611 RESID 150 (C): CA 61.362 61.362 57.191 4.171 RESID 150 (C): CB 30.632 30.632 29.635 0.997 RESID 150 (C): H 8.240 8.240 7.137 1.103 RESID 151 (R): N 125.476 125.476 127.071 -1.595 RESID 151 (R): HA 4.775 4.775 4.296 0.479 RESID 151 (R): CA 56.164 56.164 55.360 0.804 RESID 151 (R): CB 30.354 30.354 29.727 0.627 RESID 151 (R): H 8.492 8.492 8.658 -0.166 RESID 152 (G): N 117.275 117.275 108.377 8.898 RESID 152 (G): CA 45.523 45.523 45.135 0.388 RESID 152 (G): H 9.812 9.812 7.849 1.963 RESID 153 (C): N 126.187 126.187 118.887 7.300 RESID 153 (C): HA 4.842 4.842 4.819 0.023 RESID 153 (C): CA 57.130 57.130 55.875 1.255 RESID 153 (C): CB 31.368 31.368 27.947 3.421 RESID 153 (C): H 8.930 8.930 8.265 0.665 RESID 154 (A): N 125.869 125.869 126.346 -0.477 RESID 154 (A): HA 4.159 4.159 4.749 -0.590 RESID 154 (A): CA 53.187 53.187 51.667 1.520 RESID 154 (A): CB 18.937 18.937 21.158 -2.221 RESID 154 (A): H 8.616 8.616 8.311 0.305 RESID 155 (S): N 116.724 116.724 117.943 -1.219 RESID 155 (S): HA 4.283 4.283 4.413 -0.130 RESID 155 (S): CA 60.136 60.136 59.966 0.170 RESID 155 (S): CB 63.575 63.575 63.849 -0.274 RESID 155 (S): H 9.358 9.358 8.766 0.592 RESID 156 (T): N 111.893 111.893 116.181 -4.288 RESID 156 (T): HA 4.358 4.358 4.100 0.258 RESID 156 (T): CA 61.264 61.264 64.993 -3.729 RESID 156 (T): CB 69.999 69.999 69.059 0.940 RESID 156 (T): H 7.638 7.638 8.192 -0.554 N HA C CA CB H RESID 1 (S): 1.719 0.174 ----- 0.327 -0.333 0.158 RESID 2 (P): ----- -0.025 ----- 0.392 0.974 ----- RESID 3 (R): -1.375 -0.339 ----- 0.673 -1.361 0.311 RESID 4 (I): -1.729 -0.137 ----- -0.076 -0.770 -0.359 RESID 5 (K): -2.470 -0.165 ----- 0.318 0.674 -0.019 RESID 6 (T): 0.967 -0.150 ----- 0.730 -0.623 -0.050 RESID 7 (R): 1.744 -0.260 ----- 0.419 -0.063 -0.031 RESID 8 (R): 1.014 -0.165 ----- 0.971 -1.546 -0.050 RESID 9 (S): 1.400 -0.226 ----- 0.884 0.359 -0.095 RESID 10 (K): 0.526 -0.231 ----- 1.104 -1.633 -0.100 RESID 11 (P): ----- -0.173 ----- 0.025 -0.013 ----- RESID 12 (A): 1.696 -0.361 ----- 0.722 1.085 0.143 RESID 13 (P): ----- -0.225 ----- 0.208 0.098 ----- RESID 14 (D): -0.558 0.095 ----- -1.038 0.436 -0.434 RESID 15 (G): 5.525 ----- ----- -1.560 ----- 0.278 RESID 16 (F): 0.268 -0.113 ----- 1.262 0.526 -0.180 RESID 17 (E): -3.706 -0.073 ----- -0.248 -0.830 0.956 RESID 18 (K): -1.738 0.087 ----- -0.327 -0.026 -0.536 RESID 19 (I): -0.457 0.010 ----- 1.103 0.990 -0.505 RESID 20 (K): 1.936 -0.293 ----- 1.074 -0.335 0.108 RESID 21 (P): ----- -0.299 ----- 1.726 -0.701 ----- RESID 22 (T): -0.429 -0.178 ----- -0.087 0.578 -1.121 RESID 23 (L): 0.052 0.322 ----- 1.060 -1.022 0.261 RESID 24 (T): 3.606 0.173 ----- 0.092 0.173 1.581 RESID 25 (D): 0.782 0.151 ----- 0.903 -0.289 -0.059 RESID 26 (F): -2.819 0.306 ----- 0.853 0.581 0.017 RESID 27 (E): 1.418 0.073 ----- 0.186 0.344 0.052 RESID 28 (I): 2.727 -0.143 ----- 0.154 -0.170 0.657 RESID 29 (Q): -0.559 0.073 ----- 0.689 1.493 0.623 RESID 30 (L): 0.971 -0.161 ----- 0.558 0.312 -0.194 RESID 31 (R): 2.126 0.029 ----- 0.008 0.744 0.044 RESID 32 (D): -1.209 0.099 ----- -0.910 -0.124 0.543 RESID 33 (A): 0.142 0.169 ----- -0.830 0.214 0.497 RESID 34 (Q): -2.819 0.205 ----- -2.212 0.958 -0.346 RESID 35 (K): 1.749 0.014 ----- -1.024 0.292 -0.589 RESID 36 (D): 0.187 0.208 ----- -1.910 0.290 0.300 RESID 37 (K): 4.659 0.362 ----- -0.740 0.040 0.799 RESID 38 (S): 4.234 0.171 ----- 0.065 0.701 0.618 RESID 39 (S): 0.831 -0.058 ----- -1.036 -0.130 -0.126 RESID 40 (K): -0.413 -0.158 ----- 1.410 1.103 -0.123 RESID 41 (L): -0.929 -0.058 ----- -0.460 -1.694 0.447 RESID 42 (A): -4.087 -0.414 ----- 1.215 -0.015 -0.414 RESID 43 (A): -4.884 -0.017 ----- 0.149 -0.712 -0.236 RESID 44 (K): -2.052 0.468 ----- -0.321 1.525 -0.392 RESID 45 (S): 0.899 0.078 ----- -1.347 0.408 -0.022 RESID 46 (N): 0.681 0.119 ----- -1.958 -0.347 0.000 RESID 47 (E): 1.271 0.867 ----- 0.312 0.144 -0.147 RESID 48 (Q): 0.340 0.210 ----- 0.368 0.684 0.292 RESID 49 (L): 0.242 0.273 ----- -0.488 -0.324 -0.092 RESID 50 (W): 1.615 0.113 ----- 0.468 0.776 0.507 RESID 51 (E): -0.444 -0.149 ----- 0.686 0.234 0.281 RESID 52 (I): -0.382 -0.064 ----- 0.397 0.451 0.443 RESID 53 (M): 0.906 0.335 ----- -0.409 -0.134 0.382 RESID 54 (Q): 1.531 0.347 ----- 0.612 -1.089 0.330 RESID 55 (L): 2.497 0.131 ----- 0.374 0.645 0.150 RESID 56 (H): 0.982 0.195 ----- 0.285 0.784 0.519 RESID 57 (H): 2.128 -0.212 ----- 1.766 -1.506 0.455 RESID 58 (Q): 0.015 0.075 ----- -0.067 0.675 0.736 RESID 59 (R): 3.135 -0.440 ----- 1.356 ----- 0.726 RESID 60 (S): -0.428 0.198 ----- 3.158 0.482 -0.396 RESID 61 (R): 1.909 0.173 ----- -0.913 -1.112 1.162 RESID 62 (Y): 3.360 0.380 ----- -1.035 -0.370 0.201 RESID 63 (I): 0.682 -0.255 ----- 0.035 -0.179 -0.909 RESID 64 (Y): -0.915 0.301 ----- -0.942 1.150 -0.016 RESID 65 (T): -0.577 -0.416 ----- -0.812 -0.109 0.177 RESID 66 (L): 1.509 -0.479 ----- 0.279 2.211 0.592 RESID 67 (Y): -4.091 0.277 ----- -0.505 0.786 -0.232 RESID 68 (Y): -1.088 -0.538 ----- 2.890 -0.068 0.178 RESID 69 (K): -2.943 0.100 ----- -0.008 -1.475 -0.469 RESID 70 (R): -5.417 0.084 ----- -0.419 0.571 -0.142 RESID 71 (K): -0.443 0.222 ----- -0.145 -1.301 -0.951 RESID 72 (A): -3.539 -0.093 ----- 0.583 1.651 0.874 RESID 73 (I): -9.634 ----- ----- ----- 1.265 -0.364 RESID 74 (S): 0.079 -0.412 ----- 0.324 0.391 0.291 RESID 75 (K): -3.035 -0.341 ----- -0.309 -0.067 -0.110 RESID 76 (D): -2.801 0.017 ----- -0.164 -0.011 -0.351 RESID 77 (L): 0.304 0.070 ----- 0.008 ----- 0.594 RESID 78 (Y): 1.709 -0.208 ----- 2.221 0.615 0.032 RESID 79 (D): -2.633 0.053 ----- -0.005 -0.677 0.573 RESID 80 (W): 0.823 0.030 ----- 0.465 0.642 -0.577 RESID 81 (L): 0.797 1.183 ----- 0.763 0.168 0.851 RESID 82 (I): 1.765 0.130 ----- -0.384 -0.453 0.416 RESID 83 (K): 5.815 -0.184 ----- 1.481 -0.531 0.551 RESID 84 (E): -2.020 -0.421 ----- 0.732 1.115 0.730 RESID 85 (K): -6.898 -0.128 ----- 0.652 -2.493 -0.111 RESID 86 (Y): -2.313 -0.280 ----- 2.033 -1.208 0.643 RESID 87 (A): -5.897 0.349 ----- -1.607 2.219 -0.999 RESID 88 (D): -0.459 -0.385 ----- -0.574 0.273 -0.886 RESID 89 (K): -1.006 -0.291 ----- -0.444 0.260 -0.250 RESID 90 (L): -1.052 -0.053 ----- -0.803 -0.494 0.207 RESID 91 (L): 2.828 -0.289 ----- -0.638 0.067 -1.802 RESID 92 (I): -2.092 -0.636 ----- -0.311 0.383 -0.936 RESID 93 (A): -5.213 -0.129 ----- -0.660 -0.036 -1.003 RESID 94 (K): -2.731 0.279 ----- -1.518 -0.479 -0.375 RESID 95 (W): 2.113 0.300 ----- -2.220 -0.958 0.080 RESID 96 (R): -3.417 -0.042 ----- -1.651 -0.429 -0.432 RESID 97 (K): 3.845 0.351 ----- -2.103 1.313 0.213 RESID 98 (T): 7.874 -0.213 ----- 2.699 -0.245 0.114 RESID 99 (G): 3.538 ----- ----- 0.320 ----- 0.548 RESID 100 (Y): 0.858 -0.073 ----- 1.723 2.102 0.343 RESID 101 (E): -2.861 0.100 ----- 3.995 -0.874 1.206 RESID 102 (K): -6.030 -0.367 ----- -1.143 0.065 0.517 RESID 103 (L): 0.948 -0.624 ----- 2.567 -0.551 -0.362 RESID 104 (C): 12.421 -0.603 ----- -0.410 3.998 -0.244 RESID 105 (C): 2.628 -0.015 ----- 1.280 1.684 0.320 RESID 106 (L): -5.292 -0.242 ----- -0.631 -1.343 0.020 RESID 107 (R): 3.988 -0.526 ----- 2.133 -0.086 -0.058 RESID 108 (C): 2.689 -0.601 ----- 4.445 1.888 -0.136 RESID 109 (I): -8.864 0.710 ----- -2.758 0.160 -0.779 RESID 110 (Q): 4.903 -0.240 ----- 1.115 -2.264 -0.371 RESID 111 (K): 1.347 -0.141 ----- 0.392 -0.729 -0.159 RESID 112 (N): 3.758 -0.147 ----- 0.377 -1.011 -0.051 RESID 113 (E): 2.483 0.229 ----- 1.215 -0.243 0.363 RESID 114 (T): -4.932 -0.239 ----- 0.973 1.372 -0.284 RESID 115 (N): -3.071 -0.103 ----- 0.755 -2.364 -0.067 RESID 116 (N): -0.663 -0.346 ----- 0.931 -0.956 -0.399 RESID 117 (G): -3.353 ----- ----- 0.085 ----- -0.338 RESID 118 (S): -4.241 -0.233 ----- 0.276 0.203 -0.314 RESID 119 (T): -5.027 -0.110 ----- 0.136 -0.435 -0.068 RESID 120 (C): 0.705 -0.250 ----- 1.869 2.539 -0.317 RESID 121 (I): 8.378 0.199 ----- 0.303 0.588 -0.322 RESID 122 (C): 5.822 0.429 ----- -0.258 4.828 1.855 RESID 123 (R): -1.065 -0.141 ----- -5.050 -2.293 -0.239 RESID 124 (V): 1.546 -0.064 ----- 1.062 2.074 0.268 RESID 125 (P): ----- -0.230 ----- 1.060 -0.562 ----- RESID 126 (R): 9.077 -0.134 ----- -0.156 -0.508 0.600 RESID 127 (A): -2.376 0.133 ----- 0.057 0.462 0.808 RESID 128 (Q): -0.692 0.078 ----- -0.322 -0.080 -0.867 RESID 129 (L): -0.046 0.122 ----- -0.014 -0.173 0.074 RESID 130 (E): 0.253 0.047 ----- -0.577 0.014 -0.065 RESID 131 (E): 2.509 0.164 ----- -0.376 -0.136 0.106 RESID 132 (E): -0.221 -0.059 ----- 0.142 -0.026 0.582 RESID 133 (A): -0.228 -0.009 ----- -0.146 -0.054 0.268 RESID 134 (R): 0.982 0.116 ----- 0.004 0.073 0.083 RESID 135 (K): 0.023 -0.089 ----- 0.531 0.105 0.454 RESID 136 (K): -1.371 -0.039 ----- 1.201 0.982 0.232 RESID 137 (G): -0.248 ----- ----- 0.028 ----- 0.346 RESID 138 (T): -0.729 0.115 ----- -1.185 -0.173 0.020 RESID 139 (Q): -2.501 -0.006 ----- -0.740 -0.169 -0.113 RESID 140 (V): 2.608 -0.675 ----- 2.528 -1.974 0.813 RESID 141 (S): ----- -0.160 ----- -0.707 0.348 ----- RESID 142 (F): -2.904 -0.396 ----- 0.883 -1.524 -0.819 RESID 143 (H): 7.097 -0.112 ----- 0.555 -0.236 0.984 RESID 144 (Q): -1.253 0.015 ----- 0.975 0.908 0.259 RESID 145 (C): 4.351 0.010 ----- 0.748 3.761 0.091 RESID 146 (V): -7.864 -0.021 ----- -0.598 -0.059 -0.287 RESID 147 (H): 1.724 0.243 ----- 0.220 3.022 -1.255 RESID 148 (C): -0.141 0.037 ----- 2.409 2.665 0.130 RESID 149 (G): 4.595 ----- ----- 0.984 ----- -1.350 RESID 150 (C): 7.029 -0.611 ----- 4.171 0.997 1.103 RESID 151 (R): -1.595 0.479 ----- 0.804 0.627 -0.166 RESID 152 (G): 8.898 ----- ----- 0.388 ----- 1.963 RESID 153 (C): 7.300 0.023 ----- 1.255 3.421 0.665 RESID 154 (A): -0.477 -0.590 ----- 1.520 -2.221 0.305 RESID 155 (S): -1.219 -0.130 ----- 0.170 -0.274 0.592 RESID 156 (T): -4.288 0.258 ----- -3.729 0.940 -0.554 DATA CS_STAT_INFO N RMS: 3.460 ppm Count: 150 Average Difference: -0.181 +/- 3.467 ppm DATA CS_STAT_INFO HA RMS: 0.330 ppm Count: 163 Average Difference: 0.035 +/- 0.329 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.306 ppm Count: 156 Average Difference: -0.232 +/- 1.289 ppm DATA CS_STAT_INFO CB RMS: 1.200 ppm Count: 148 Average Difference: -0.168 +/- 1.193 ppm DATA CS_STAT_INFO HN RMS: 0.577 ppm Count: 150 Average Difference: -0.067 +/- 0.575 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 0 (G): CA 43.750 43.750 45.463 -1.713 RESID 1 (S): N 117.201 117.201 118.218 -1.017 RESID 1 (S): HA 4.809 4.809 4.857 -0.048 RESID 1 (S): CA 56.525 56.525 55.434 1.091 RESID 1 (S): CB 63.385 63.385 63.945 -0.560 RESID 1 (S): H 8.381 8.381 8.560 -0.179 RESID 2 (P): HA 4.468 4.468 4.715 -0.247 RESID 2 (P): CA 63.292 63.292 63.261 0.031 RESID 2 (P): CB 32.174 32.174 31.414 0.760 RESID 3 (R): N 121.649 121.649 121.759 -0.110 RESID 3 (R): HA 4.324 4.324 4.649 -0.325 RESID 3 (R): CA 56.226 56.226 56.282 -0.056 RESID 3 (R): CB 30.732 30.732 32.081 -1.349 RESID 3 (R): H 8.428 8.428 8.492 -0.064 RESID 4 (I): N 122.500 122.500 116.106 6.394 RESID 4 (I): HA 4.181 4.181 4.390 -0.209 RESID 4 (I): CA 60.943 60.943 61.038 -0.095 RESID 4 (I): CB 38.751 38.751 38.226 0.525 RESID 4 (I): H 8.165 8.165 8.217 -0.052 RESID 5 (K): N 126.237 126.237 123.456 2.781 RESID 5 (K): HA 4.402 4.402 4.647 -0.245 RESID 5 (K): CA 56.422 56.422 56.177 0.245 RESID 5 (K): CB 33.130 33.130 33.450 -0.320 RESID 5 (K): H 8.500 8.500 8.339 0.161 RESID 6 (T): N 116.495 116.495 116.346 0.149 RESID 6 (T): HA 4.323 4.323 4.632 -0.309 RESID 6 (T): CA 61.918 61.918 62.110 -0.192 RESID 6 (T): CB 69.963 69.963 70.541 -0.578 RESID 6 (T): H 8.194 8.194 8.281 -0.087 RESID 7 (R): N 124.128 124.128 122.222 1.906 RESID 7 (R): HA 4.396 4.396 4.590 -0.194 RESID 7 (R): CA 56.128 56.128 55.670 0.458 RESID 7 (R): CB 30.953 30.953 30.947 0.006 RESID 7 (R): H 8.458 8.458 8.597 -0.139 RESID 8 (R): N 123.384 123.384 121.862 1.522 RESID 8 (R): HA 4.424 4.424 4.082 0.342 RESID 8 (R): CA 56.011 56.011 56.824 -0.813 RESID 8 (R): CB 31.058 31.058 29.409 1.649 RESID 8 (R): H 8.526 8.526 8.742 -0.216 RESID 9 (S): N 118.446 118.446 115.780 2.666 RESID 9 (S): HA 4.473 4.473 4.658 -0.185 RESID 9 (S): CA 58.568 58.568 58.011 0.557 RESID 9 (S): CB 63.986 63.986 63.622 0.364 RESID 9 (S): H 8.450 8.450 7.981 0.469 RESID 10 (K): N 124.117 124.117 125.502 -1.385 RESID 10 (K): HA 4.673 4.673 4.815 -0.142 RESID 10 (K): CA 54.412 54.412 53.161 1.250 RESID 10 (K): CB 32.693 32.693 33.356 -0.663 RESID 10 (K): H 8.426 8.426 8.492 -0.066 RESID 11 (P): HA 4.360 4.360 4.482 -0.122 RESID 11 (P): CA 62.861 62.861 62.547 0.314 RESID 11 (P): CB 32.106 32.106 32.955 -0.849 RESID 12 (A): N 124.420 124.420 123.077 1.343 RESID 12 (A): HA 2.889 2.889 3.483 -0.594 RESID 12 (A): CA 49.735 49.735 48.577 1.158 RESID 12 (A): CB 18.066 18.066 17.677 0.389 RESID 12 (A): H 7.890 7.890 7.774 0.116 RESID 13 (P): HA 4.207 4.207 4.441 -0.234 RESID 13 (P): CA 62.111 62.111 61.827 0.284 RESID 13 (P): CB 32.582 32.582 32.489 0.093 RESID 14 (D): N 119.535 119.535 120.533 -0.998 RESID 14 (D): HA 4.379 4.379 4.271 0.108 RESID 14 (D): CA 56.427 56.427 56.720 -0.293 RESID 14 (D): CB 41.177 41.177 40.633 0.543 RESID 14 (D): H 8.206 8.206 8.725 -0.519 RESID 15 (G): N 113.273 113.273 107.900 5.373 RESID 15 (G): CA 45.146 45.146 47.009 -1.863 RESID 15 (G): H 8.723 8.723 8.263 0.460 RESID 16 (F): N 123.113 123.113 122.520 0.593 RESID 16 (F): HA 4.125 4.125 4.289 -0.164 RESID 16 (F): CA 60.715 60.715 59.493 1.222 RESID 16 (F): CB 39.639 39.639 39.153 0.486 RESID 16 (F): H 8.127 8.127 8.256 -0.129 RESID 17 (E): N 115.695 115.695 119.392 -3.697 RESID 17 (E): HA 3.768 3.768 3.850 -0.082 RESID 17 (E): CA 59.234 59.234 59.510 -0.276 RESID 17 (E): CB 28.495 28.495 29.373 -0.878 RESID 17 (E): H 9.088 9.088 8.215 0.873 RESID 18 (K): N 115.887 115.887 117.400 -1.513 RESID 18 (K): HA 4.165 4.165 4.072 0.093 RESID 18 (K): CA 58.249 58.249 58.687 -0.438 RESID 18 (K): CB 32.725 32.725 32.876 -0.151 RESID 18 (K): H 7.285 7.285 7.807 -0.522 RESID 19 (I): N 110.277 110.277 111.072 -0.795 RESID 19 (I): HA 4.722 4.722 4.665 0.057 RESID 19 (I): CA 61.093 61.093 59.949 1.144 RESID 19 (I): CB 39.139 39.139 38.183 0.956 RESID 19 (I): H 7.031 7.031 7.510 -0.479 RESID 20 (K): N 124.540 124.540 122.493 2.047 RESID 20 (K): HA 3.603 3.603 3.758 -0.155 RESID 20 (K): CA 60.917 60.917 59.818 1.099 RESID 20 (K): CB 30.210 30.210 30.341 -0.131 RESID 20 (K): H 7.666 7.666 7.405 0.261 RESID 21 (P): HA 4.292 4.292 4.580 -0.288 RESID 21 (P): CA 66.990 66.990 65.333 1.657 RESID 21 (P): CB 30.779 30.779 31.548 -0.769 RESID 22 (T): N 114.917 114.917 115.220 -0.303 RESID 22 (T): HA 3.866 3.866 4.050 -0.184 RESID 22 (T): CA 66.575 66.575 66.546 0.029 RESID 22 (T): CB 68.731 68.731 68.522 0.209 RESID 22 (T): H 7.331 7.331 8.342 -1.011 RESID 23 (L): N 120.152 120.152 120.084 0.068 RESID 23 (L): HA 4.397 4.397 4.006 0.391 RESID 23 (L): CA 58.740 58.740 57.449 1.291 RESID 23 (L): CB 40.489 40.489 41.719 -1.230 RESID 23 (L): H 7.991 7.991 7.524 0.467 RESID 24 (T): N 119.365 119.365 115.255 4.110 RESID 24 (T): HA 4.095 4.095 3.982 0.113 RESID 24 (T): CA 66.834 66.834 66.283 0.551 RESID 24 (T): CB 68.614 68.614 67.778 0.836 RESID 24 (T): H 9.175 9.175 7.595 1.580 RESID 25 (D): N 122.865 122.865 121.208 1.657 RESID 25 (D): HA 4.483 4.483 4.324 0.159 RESID 25 (D): CA 58.158 58.158 57.282 0.876 RESID 25 (D): CB 40.329 40.329 40.767 -0.438 RESID 25 (D): H 7.714 7.714 7.715 -0.001 RESID 26 (F): N 116.182 116.182 118.677 -2.495 RESID 26 (F): HA 4.457 4.457 4.175 0.282 RESID 26 (F): CA 62.531 62.531 61.702 0.829 RESID 26 (F): CB 39.468 39.468 38.840 0.628 RESID 26 (F): H 7.816 7.816 7.909 -0.093 RESID 27 (E): N 120.107 120.107 119.112 0.995 RESID 27 (E): HA 4.113 4.113 4.026 0.087 RESID 27 (E): CA 59.852 59.852 59.560 0.292 RESID 27 (E): CB 29.692 29.692 29.292 0.400 RESID 27 (E): H 8.068 8.068 7.938 0.130 RESID 28 (I): N 121.494 121.494 119.598 1.896 RESID 28 (I): HA 3.718 3.718 3.773 -0.055 RESID 28 (I): CA 65.002 65.002 65.089 -0.087 RESID 28 (I): CB 38.023 38.023 38.033 -0.010 RESID 28 (I): H 8.531 8.531 7.459 1.072 RESID 29 (Q): N 118.941 118.941 119.828 -0.887 RESID 29 (Q): HA 4.180 4.180 4.062 0.118 RESID 29 (Q): CA 59.507 59.507 58.932 0.575 RESID 29 (Q): CB 29.783 29.783 28.588 1.195 RESID 29 (Q): H 8.117 8.117 7.538 0.579 RESID 30 (L): N 121.724 121.724 120.954 0.770 RESID 30 (L): HA 4.032 4.032 3.998 0.034 RESID 30 (L): CA 58.333 58.333 58.278 0.055 RESID 30 (L): CB 42.339 42.339 41.965 0.374 RESID 30 (L): H 8.677 8.677 8.804 -0.127 RESID 31 (R): N 120.629 120.629 119.547 1.082 RESID 31 (R): HA 4.105 4.105 3.868 0.237 RESID 31 (R): CA 59.340 59.340 60.293 -0.953 RESID 31 (R): CB 30.044 30.044 29.820 0.224 RESID 31 (R): H 8.227 8.227 8.295 -0.068 RESID 32 (D): N 120.233 120.233 119.766 0.467 RESID 32 (D): HA 4.484 4.484 4.376 0.108 RESID 32 (D): CA 57.199 57.199 57.935 -0.736 RESID 32 (D): CB 40.202 40.202 40.365 -0.163 RESID 32 (D): H 8.407 8.407 7.785 0.622 RESID 33 (A): N 121.939 121.939 122.454 -0.515 RESID 33 (A): HA 4.321 4.321 3.994 0.327 RESID 33 (A): CA 54.207 54.207 55.017 -0.810 RESID 33 (A): CB 18.738 18.738 18.348 0.391 RESID 33 (A): H 8.057 8.057 7.460 0.597 RESID 34 (Q): N 114.736 114.736 117.547 -2.811 RESID 34 (Q): HA 4.248 4.248 4.031 0.217 RESID 34 (Q): CA 56.567 56.567 59.055 -2.488 RESID 34 (Q): CB 29.743 29.743 28.630 1.113 RESID 34 (Q): H 7.746 7.746 8.470 -0.724 RESID 35 (K): N 120.534 120.534 118.132 2.402 RESID 35 (K): HA 4.232 4.232 4.246 -0.014 RESID 35 (K): CA 57.427 57.427 57.552 -0.125 RESID 35 (K): CB 32.887 32.887 32.649 0.238 RESID 35 (K): H 7.570 7.570 7.858 -0.288 RESID 36 (D): N 120.943 120.943 119.849 1.094 RESID 36 (D): HA 4.595 4.595 4.425 0.170 RESID 36 (D): CA 54.983 54.983 56.716 -1.733 RESID 36 (D): CB 41.129 41.129 41.153 -0.023 RESID 36 (D): H 8.375 8.375 8.306 0.069 RESID 37 (K): N 122.598 122.598 117.658 4.940 RESID 37 (K): HA 4.365 4.365 3.996 0.369 RESID 37 (K): CA 56.725 56.725 58.308 -1.583 RESID 37 (K): CB 32.823 32.823 32.952 -0.129 RESID 37 (K): H 8.446 8.446 7.734 0.712 RESID 38 (S): N 115.849 115.849 112.097 3.752 RESID 38 (S): HA 4.423 4.423 4.153 0.270 RESID 38 (S): CA 59.193 59.193 58.854 0.339 RESID 38 (S): CB 63.744 63.744 63.192 0.552 RESID 38 (S): H 8.392 8.392 8.028 0.364 RESID 39 (S): N 117.258 117.258 116.600 0.658 RESID 39 (S): HA 4.445 4.445 4.614 -0.169 RESID 39 (S): CA 58.933 58.933 59.551 -0.618 RESID 39 (S): CB 63.711 63.711 63.853 -0.142 RESID 39 (S): H 8.283 8.283 8.424 -0.141 RESID 40 (K): N 122.427 122.427 120.569 1.858 RESID 40 (K): HA 4.321 4.321 4.524 -0.203 RESID 40 (K): CA 56.847 56.847 56.460 0.387 RESID 40 (K): CB 32.764 32.764 32.334 0.430 RESID 40 (K): H 8.263 8.263 8.385 -0.122 RESID 41 (L): N 121.281 121.281 119.450 1.831 RESID 41 (L): HA 4.308 4.308 4.468 -0.160 RESID 41 (L): CA 55.335 55.335 55.856 -0.521 RESID 41 (L): CB 42.212 42.212 43.088 -0.876 RESID 41 (L): H 8.068 8.068 8.420 -0.352 RESID 42 (A): N 123.964 123.964 121.769 2.195 RESID 42 (A): HA 4.274 4.274 4.607 -0.333 RESID 42 (A): CA 52.851 52.851 51.504 1.347 RESID 42 (A): CB 19.135 19.135 20.468 -1.333 RESID 42 (A): H 8.111 8.111 8.050 0.061 RESID 43 (A): N 122.146 122.146 120.408 1.738 RESID 43 (A): HA 4.297 4.297 4.674 -0.377 RESID 43 (A): CA 52.727 52.727 51.433 1.294 RESID 43 (A): CB 19.318 19.318 19.956 -0.638 RESID 43 (A): H 8.101 8.101 7.930 0.171 RESID 44 (K): N 119.454 119.454 119.184 0.270 RESID 44 (K): HA 4.349 4.349 4.053 0.296 RESID 44 (K): CA 56.267 56.267 56.636 -0.369 RESID 44 (K): CB 32.825 32.825 31.665 1.160 RESID 44 (K): H 8.198 8.198 8.355 -0.157 RESID 45 (S): N 116.660 116.660 116.229 0.431 RESID 45 (S): HA 4.368 4.368 4.457 -0.089 RESID 45 (S): CA 58.477 58.477 58.903 -0.426 RESID 45 (S): CB 64.063 64.063 64.408 -0.345 RESID 45 (S): H 8.251 8.251 8.112 0.139 RESID 46 (N): N 120.516 120.516 121.043 -0.527 RESID 46 (N): HA 4.361 4.361 4.287 0.074 RESID 46 (N): CA 54.657 54.657 55.636 -0.980 RESID 46 (N): CB 37.649 37.649 37.592 0.057 RESID 46 (N): H 8.498 8.498 8.597 -0.099 RESID 47 (E): N 117.964 117.964 117.056 0.908 RESID 47 (E): HA 3.350 3.350 2.584 0.766 RESID 47 (E): CA 59.213 59.213 59.166 0.047 RESID 47 (E): CB 28.998 28.998 28.874 0.124 RESID 47 (E): H 8.016 8.016 8.204 -0.188 RESID 48 (Q): N 119.468 119.468 118.961 0.507 RESID 48 (Q): HA 4.250 4.250 4.050 0.200 RESID 48 (Q): CA 58.529 58.529 58.495 0.034 RESID 48 (Q): CB 28.902 28.902 27.896 1.006 RESID 48 (Q): H 7.892 7.892 7.439 0.453 RESID 49 (L): N 120.145 120.145 120.116 0.029 RESID 49 (L): HA 4.232 4.232 3.971 0.261 RESID 49 (L): CA 57.479 57.479 57.572 -0.093 RESID 49 (L): CB 41.391 41.391 41.662 -0.271 RESID 49 (L): H 7.699 7.699 7.607 0.092 RESID 50 (W): N 119.596 119.596 117.805 1.791 RESID 50 (W): HA 4.520 4.520 4.380 0.140 RESID 50 (W): CA 58.353 58.353 58.565 -0.212 RESID 50 (W): CB 28.880 28.880 28.027 0.853 RESID 50 (W): H 8.385 8.385 7.623 0.762 RESID 51 (E): N 119.362 119.362 118.864 0.498 RESID 51 (E): HA 4.145 4.145 4.319 -0.174 RESID 51 (E): CA 60.035 60.035 59.511 0.524 RESID 51 (E): CB 29.675 29.675 29.468 0.207 RESID 51 (E): H 8.223 8.223 7.736 0.487 RESID 52 (I): N 119.018 119.018 119.208 -0.190 RESID 52 (I): HA 3.673 3.673 3.739 -0.066 RESID 52 (I): CA 65.511 65.511 65.144 0.367 RESID 52 (I): CB 38.532 38.532 37.992 0.540 RESID 52 (I): H 7.801 7.801 7.302 0.499 RESID 53 (M): N 118.133 118.133 118.413 -0.280 RESID 53 (M): HA 4.452 4.452 4.128 0.324 RESID 53 (M): CA 58.216 58.216 58.551 -0.335 RESID 53 (M): CB 31.838 31.838 32.303 -0.465 RESID 53 (M): H 8.411 8.411 7.936 0.475 RESID 54 (Q): N 120.855 120.855 119.543 1.312 RESID 54 (Q): HA 4.333 4.333 3.969 0.364 RESID 54 (Q): CA 59.004 59.004 58.597 0.407 RESID 54 (Q): CB 27.824 27.824 28.895 -1.071 RESID 54 (Q): H 8.860 8.860 8.052 0.808 RESID 55 (L): N 122.788 122.788 119.786 3.002 RESID 55 (L): HA 4.302 4.302 4.218 0.084 RESID 55 (L): CA 58.685 58.685 58.067 0.618 RESID 55 (L): CB 42.695 42.695 41.911 0.784 RESID 55 (L): H 8.298 8.298 8.289 0.009 RESID 56 (H): N 118.426 118.426 118.139 0.287 RESID 56 (H): HA 4.317 4.317 4.221 0.096 RESID 56 (H): CA 60.732 60.732 60.142 0.590 RESID 56 (H): CB 30.530 30.530 29.554 0.976 RESID 56 (H): H 8.416 8.416 7.840 0.576 RESID 57 (H): N 121.197 121.197 120.006 1.191 RESID 57 (H): HA 4.318 4.318 4.537 -0.219 RESID 57 (H): CA 60.739 60.739 58.854 1.885 RESID 57 (H): CB 28.726 28.726 30.158 -1.432 RESID 57 (H): H 8.608 8.608 8.241 0.367 RESID 58 (Q): N 118.739 118.739 119.113 -0.374 RESID 58 (Q): HA 4.202 4.202 4.112 0.090 RESID 58 (Q): CA 59.507 59.507 59.775 -0.268 RESID 58 (Q): CB 29.111 29.111 28.939 0.172 RESID 58 (Q): H 9.206 9.206 8.187 1.019 RESID 59 (R): N 122.498 122.498 120.361 2.137 RESID 59 (R): HA 3.437 3.437 3.720 -0.283 RESID 59 (R): CA 60.361 60.361 58.950 1.411 RESID 59 (R): H 8.623 8.623 8.478 0.145 RESID 60 (S): N 114.930 114.930 115.424 -0.494 RESID 60 (S): HA 4.515 4.515 4.244 0.271 RESID 60 (S): CA 64.832 64.832 61.524 3.308 RESID 60 (S): CB 63.583 63.583 63.020 0.563 RESID 60 (S): H 7.993 7.993 8.506 -0.513 RESID 61 (R): N 124.417 124.417 122.829 1.588 RESID 61 (R): HA 4.204 4.204 4.162 0.042 RESID 61 (R): CA 58.852 58.852 59.649 -0.797 RESID 61 (R): CB 29.077 29.077 30.283 -1.206 RESID 61 (R): H 9.569 9.569 8.861 0.708 RESID 62 (Y): N 124.484 124.484 121.007 3.477 RESID 62 (Y): HA 4.676 4.676 4.280 0.396 RESID 62 (Y): CA 61.006 61.006 62.065 -1.059 RESID 62 (Y): CB 38.392 38.392 38.677 -0.285 RESID 62 (Y): H 8.622 8.622 8.474 0.148 RESID 63 (I): N 119.789 119.789 119.098 0.691 RESID 63 (I): HA 3.492 3.492 3.745 -0.253 RESID 63 (I): CA 65.693 65.693 65.578 0.115 RESID 63 (I): CB 38.023 38.023 38.276 -0.253 RESID 63 (I): H 7.588 7.588 8.077 -0.489 RESID 64 (Y): N 120.485 120.485 121.373 -0.888 RESID 64 (Y): HA 4.577 4.577 4.354 0.223 RESID 64 (Y): CA 61.759 61.759 62.200 -0.441 RESID 64 (Y): CB 39.772 39.772 38.365 1.407 RESID 64 (Y): H 9.166 9.166 9.292 -0.126 RESID 65 (T): N 117.072 117.072 116.615 0.457 RESID 65 (T): HA 3.562 3.562 4.005 -0.443 RESID 65 (T): CA 67.016 67.016 66.523 0.493 RESID 65 (T): CB 68.711 68.711 68.596 0.115 RESID 65 (T): H 8.987 8.987 8.495 0.492 RESID 66 (L): N 122.107 122.107 121.579 0.528 RESID 66 (L): HA 3.782 3.782 4.315 -0.533 RESID 66 (L): CA 58.476 58.476 58.181 0.295 RESID 66 (L): CB 43.183 43.183 40.942 2.241 RESID 66 (L): H 8.286 8.286 7.674 0.612 RESID 67 (Y): N 115.264 115.264 119.331 -4.067 RESID 67 (Y): HA 4.344 4.344 4.096 0.248 RESID 67 (Y): CA 60.830 60.830 61.571 -0.741 RESID 67 (Y): CB 40.376 40.376 39.424 0.952 RESID 67 (Y): H 7.983 7.983 8.444 -0.461 RESID 68 (Y): N 113.945 113.945 115.324 -1.379 RESID 68 (Y): HA 3.699 3.699 4.168 -0.469 RESID 68 (Y): CA 62.030 62.030 59.705 2.325 RESID 68 (Y): CB 38.046 38.046 38.694 -0.647 RESID 68 (Y): H 8.297 8.297 7.485 0.812 RESID 69 (K): N 114.346 114.346 117.748 -3.402 RESID 69 (K): HA 4.564 4.564 4.484 0.080 RESID 69 (K): CA 56.821 56.821 56.682 0.139 RESID 69 (K): CB 31.980 31.980 33.526 -1.546 RESID 69 (K): H 7.084 7.084 7.420 -0.336 RESID 70 (R): N 114.676 114.676 119.101 -4.425 RESID 70 (R): HA 4.251 4.251 4.079 0.172 RESID 70 (R): CA 56.314 56.314 57.127 -0.813 RESID 70 (R): CB 31.128 31.128 30.797 0.331 RESID 70 (R): H 8.178 8.178 8.188 -0.010 RESID 71 (K): N 115.371 115.371 115.618 -0.247 RESID 71 (K): HA 4.036 4.036 3.829 0.207 RESID 71 (K): CA 57.121 57.121 57.060 0.061 RESID 71 (K): CB 28.897 28.897 30.501 -1.604 RESID 71 (K): H 6.843 6.843 7.810 -0.967 RESID 72 (A): N 117.701 117.701 121.522 -3.821 RESID 72 (A): HA 4.395 4.395 4.466 -0.071 RESID 72 (A): CA 52.597 52.597 51.770 0.827 RESID 72 (A): CB 21.560 21.560 19.859 1.701 RESID 72 (A): H 8.560 8.560 7.763 0.797 RESID 73 (I): N 107.605 107.605 116.877 -9.272 RESID 73 (I): CB 42.724 42.724 41.672 1.052 RESID 73 (I): H 7.074 7.074 7.454 -0.380 RESID 74 (S): N 118.425 118.425 118.477 -0.052 RESID 74 (S): HA 4.484 4.484 4.926 -0.442 RESID 74 (S): CA 57.082 57.082 56.959 0.123 RESID 74 (S): CB 65.396 65.396 65.819 -0.423 RESID 74 (S): H 8.797 8.797 8.370 0.427 RESID 75 (K): N 121.891 121.891 124.542 -2.651 RESID 75 (K): HA 3.851 3.851 4.143 -0.292 RESID 75 (K): CA 59.624 59.624 59.910 -0.285 RESID 75 (K): CB 32.368 32.368 32.461 -0.093 RESID 75 (K): H 9.024 9.024 9.214 -0.190 RESID 76 (D): N 115.908 115.908 118.615 -2.707 RESID 76 (D): HA 4.423 4.423 4.393 0.030 RESID 76 (D): CA 57.362 57.362 57.793 -0.431 RESID 76 (D): CB 40.391 40.391 40.270 0.120 RESID 76 (D): H 8.161 8.161 8.351 -0.190 RESID 77 (L): N 121.705 121.705 120.956 0.749 RESID 77 (L): HA 4.180 4.180 4.110 0.070 RESID 77 (L): CA 57.818 57.818 57.868 -0.050 RESID 77 (L): H 8.345 8.345 7.453 0.892 RESID 78 (Y): N 121.511 121.511 119.864 1.647 RESID 78 (Y): HA 3.789 3.789 3.933 -0.144 RESID 78 (Y): CA 62.857 62.857 60.622 2.235 RESID 78 (Y): CB 38.369 38.369 37.583 0.786 RESID 78 (Y): H 8.598 8.598 8.572 0.026 RESID 79 (D): N 117.189 117.189 119.735 -2.546 RESID 79 (D): HA 4.066 4.066 3.992 0.074 RESID 79 (D): CA 57.219 57.219 57.111 0.108 RESID 79 (D): CB 40.003 40.003 40.550 -0.547 RESID 79 (D): H 9.106 9.106 8.620 0.486 RESID 80 (W): N 123.400 123.400 122.345 1.055 RESID 80 (W): HA 4.160 4.160 4.133 0.027 RESID 80 (W): CA 62.368 62.368 61.866 0.502 RESID 80 (W): CB 29.969 29.969 29.244 0.725 RESID 80 (W): H 7.931 7.931 8.348 -0.417 RESID 81 (L): N 119.674 119.674 118.794 0.880 RESID 81 (L): HA 3.971 3.971 2.653 1.318 RESID 81 (L): CA 58.294 58.294 57.554 0.740 RESID 81 (L): CB 41.818 41.818 41.554 0.264 RESID 81 (L): H 8.814 8.814 7.672 1.142 RESID 82 (I): N 118.746 118.746 118.745 0.001 RESID 82 (I): HA 3.861 3.861 3.706 0.155 RESID 82 (I): CA 62.734 62.734 63.122 -0.388 RESID 82 (I): CB 36.236 36.236 36.386 -0.150 RESID 82 (I): H 7.886 7.886 7.548 0.338 RESID 83 (K): N 124.819 124.819 118.734 6.085 RESID 83 (K): HA 3.911 3.911 4.126 -0.215 RESID 83 (K): CA 59.643 59.643 57.914 1.729 RESID 83 (K): CB 32.027 32.027 32.773 -0.746 RESID 83 (K): H 8.224 8.224 7.821 0.403 RESID 84 (E): N 115.404 115.404 117.768 -2.364 RESID 84 (E): HA 3.841 3.841 4.260 -0.419 RESID 84 (E): CA 55.582 55.582 55.283 0.299 RESID 84 (E): CB 29.459 29.459 28.560 0.899 RESID 84 (E): H 8.138 8.138 7.275 0.863 RESID 85 (K): N 111.563 111.563 118.257 -6.694 RESID 85 (K): HA 3.820 3.820 3.951 -0.131 RESID 85 (K): CA 57.890 57.890 57.239 0.651 RESID 85 (K): CB 28.005 28.005 30.615 -2.610 RESID 85 (K): H 7.719 7.719 7.973 -0.254 RESID 86 (Y): N 116.916 116.916 118.467 -1.551 RESID 86 (Y): HA 4.137 4.137 4.416 -0.279 RESID 86 (Y): CA 61.228 61.228 58.280 2.948 RESID 86 (Y): CB 39.535 39.535 40.488 -0.953 RESID 86 (Y): H 8.521 8.521 8.328 0.193 RESID 87 (A): N 113.715 113.715 118.895 -5.180 RESID 87 (A): HA 4.738 4.738 4.309 0.429 RESID 87 (A): CA 49.121 49.121 50.479 -1.358 RESID 87 (A): CB 23.295 23.295 21.312 1.983 RESID 87 (A): H 6.959 6.959 7.588 -0.629 RESID 88 (D): N 119.344 119.344 119.343 0.001 RESID 88 (D): HA 4.544 4.544 4.844 -0.300 RESID 88 (D): CA 52.714 52.714 53.269 -0.555 RESID 88 (D): CB 41.845 41.845 42.456 -0.611 RESID 88 (D): H 7.870 7.870 8.496 -0.626 RESID 89 (K): N 125.312 125.312 126.341 -1.029 RESID 89 (K): HA 3.834 3.834 4.057 -0.223 RESID 89 (K): CA 59.409 59.409 59.814 -0.405 RESID 89 (K): CB 32.848 32.848 32.585 0.263 RESID 89 (K): H 8.467 8.467 8.773 -0.306 RESID 90 (L): N 119.899 119.899 121.124 -1.225 RESID 90 (L): HA 4.023 4.023 3.997 0.026 RESID 90 (L): CA 57.049 57.049 58.008 -0.959 RESID 90 (L): CB 41.099 41.099 41.657 -0.558 RESID 90 (L): H 8.076 8.076 7.945 0.131 RESID 91 (L): N 123.148 123.148 120.201 2.947 RESID 91 (L): HA 3.498 3.498 3.723 -0.225 RESID 91 (L): CA 56.971 56.971 57.761 -0.790 RESID 91 (L): CB 41.823 41.823 41.111 0.712 RESID 91 (L): H 7.120 7.120 8.075 -0.955 RESID 92 (I): N 116.780 116.780 118.629 -1.849 RESID 92 (I): HA 3.265 3.265 3.572 -0.307 RESID 92 (I): CA 65.178 65.178 65.302 -0.124 RESID 92 (I): CB 38.209 38.209 37.488 0.721 RESID 92 (I): H 7.384 7.384 7.958 -0.574 RESID 93 (A): N 117.061 117.061 122.511 -5.450 RESID 93 (A): HA 3.930 3.930 4.008 -0.078 RESID 93 (A): CA 54.839 54.839 55.443 -0.604 RESID 93 (A): CB 18.125 18.125 18.084 0.041 RESID 93 (A): H 7.437 7.437 8.599 -1.162 RESID 94 (K): N 116.036 116.036 118.866 -2.830 RESID 94 (K): HA 3.803 3.803 3.740 0.063 RESID 94 (K): CA 56.945 56.945 59.132 -2.187 RESID 94 (K): CB 31.047 31.047 31.888 -0.841 RESID 94 (K): H 7.012 7.012 7.861 -0.849 RESID 95 (W): N 118.700 118.700 117.108 1.592 RESID 95 (W): HA 4.814 4.814 4.509 0.305 RESID 95 (W): CA 57.136 57.136 59.325 -2.189 RESID 95 (W): CB 28.171 28.171 29.050 -0.879 RESID 95 (W): H 7.611 7.611 7.506 0.105 RESID 96 (R): N 113.031 113.031 116.208 -3.177 RESID 96 (R): HA 4.233 4.233 4.298 -0.065 RESID 96 (R): CA 56.234 56.234 57.881 -1.647 RESID 96 (R): CB 30.245 30.245 30.789 -0.544 RESID 96 (R): H 7.066 7.066 7.459 -0.393 RESID 97 (K): N 123.252 123.252 119.788 3.464 RESID 97 (K): HA 4.634 4.634 4.249 0.385 RESID 97 (K): CA 54.937 54.937 57.096 -2.159 RESID 97 (K): CB 34.166 34.166 32.960 1.206 RESID 97 (K): H 8.467 8.467 8.182 0.285 RESID 98 (T): N 119.993 119.993 114.310 5.683 RESID 98 (T): HA 4.224 4.224 4.485 -0.261 RESID 98 (T): CA 64.670 64.670 61.338 3.332 RESID 98 (T): CB 69.200 69.200 69.731 -0.531 RESID 98 (T): H 8.329 8.329 8.072 0.257 RESID 99 (G): N 116.645 116.645 113.337 3.308 RESID 99 (G): CA 45.047 45.047 44.852 0.195 RESID 99 (G): H 9.273 9.273 8.736 0.537 RESID 100 (Y): N 120.784 120.784 122.068 -1.284 RESID 100 (Y): HA 4.704 4.704 4.609 0.095 RESID 100 (Y): CA 57.697 57.697 56.344 1.353 RESID 100 (Y): CB 39.413 39.413 36.045 3.368 RESID 100 (Y): H 8.457 8.457 8.074 0.383 RESID 101 (E): N 119.482 119.482 121.735 -2.253 RESID 101 (E): HA 4.601 4.601 4.289 0.312 RESID 101 (E): CA 61.207 61.207 58.430 2.777 RESID 101 (E): CB 29.648 29.648 30.262 -0.614 RESID 101 (E): H 9.836 9.836 7.954 1.882 RESID 102 (K): N 115.179 115.179 120.471 -5.292 RESID 102 (K): HA 4.295 4.295 4.604 -0.309 RESID 102 (K): CA 54.207 54.207 55.337 -1.130 RESID 102 (K): CB 32.489 32.489 32.676 -0.187 RESID 102 (K): H 8.291 8.291 7.964 0.327 RESID 103 (L): N 119.637 119.637 120.225 -0.588 RESID 103 (L): HA 4.385 4.385 4.941 -0.556 RESID 103 (L): CA 56.549 56.549 53.995 2.554 RESID 103 (L): CB 43.864 43.864 44.352 -0.488 RESID 103 (L): H 7.642 7.642 8.096 -0.454 RESID 104 (C): N 129.651 129.651 117.802 11.849 RESID 104 (C): HA 4.498 4.498 5.069 -0.571 RESID 104 (C): CA 58.076 58.076 58.453 -0.377 RESID 104 (C): CB 32.301 32.301 28.184 4.117 RESID 104 (C): H 8.638 8.638 8.917 -0.279 RESID 105 (C): N 120.206 120.206 117.586 2.620 RESID 105 (C): HA 4.806 4.806 4.778 0.028 RESID 105 (C): CA 58.271 58.271 56.989 1.282 RESID 105 (C): CB 32.062 32.062 30.431 1.631 RESID 105 (C): H 8.158 8.158 7.891 0.267 RESID 106 (L): N 115.513 115.513 122.359 -6.846 RESID 106 (L): HA 4.054 4.054 4.300 -0.246 RESID 106 (L): CA 56.110 56.110 56.506 -0.396 RESID 106 (L): CB 41.227 41.227 42.254 -1.027 RESID 106 (L): H 8.466 8.466 8.435 0.031 RESID 107 (R): N 122.711 122.711 116.896 5.815 RESID 107 (R): HA 3.993 3.993 4.325 -0.332 RESID 107 (R): CA 58.311 58.311 56.054 2.256 RESID 107 (R): CB 28.965 28.965 28.579 0.386 RESID 107 (R): H 8.131 8.131 8.044 0.087 RESID 108 (C): N 119.055 119.055 116.127 2.928 RESID 108 (C): HA 4.101 4.101 4.707 -0.606 RESID 108 (C): CA 63.936 63.936 58.956 4.980 RESID 108 (C): CB 30.934 30.934 29.571 1.363 RESID 108 (C): H 8.010 8.010 8.084 -0.074 RESID 109 (I): N 107.315 107.315 117.006 -9.691 RESID 109 (I): HA 4.684 4.684 3.981 0.703 RESID 109 (I): CA 60.483 60.483 63.363 -2.880 RESID 109 (I): CB 38.320 38.320 38.163 0.157 RESID 109 (I): H 7.105 7.105 7.879 -0.774 RESID 110 (Q): N 122.468 122.468 117.648 4.820 RESID 110 (Q): HA 4.268 4.268 4.490 -0.222 RESID 110 (Q): CA 55.981 55.981 55.119 0.862 RESID 110 (Q): CB 29.656 29.656 31.820 -2.164 RESID 110 (Q): H 7.156 7.156 7.557 -0.401 RESID 111 (K): N 124.650 124.650 122.626 2.024 RESID 111 (K): HA 4.246 4.246 4.425 -0.179 RESID 111 (K): CA 56.546 56.546 56.732 -0.186 RESID 111 (K): CB 32.846 32.846 33.457 -0.611 RESID 111 (K): H 8.522 8.522 8.628 -0.106 RESID 112 (N): N 120.972 120.972 117.656 3.316 RESID 112 (N): HA 4.778 4.778 4.881 -0.103 RESID 112 (N): CA 52.902 52.902 52.599 0.303 RESID 112 (N): CB 39.328 39.328 40.163 -0.835 RESID 112 (N): H 8.360 8.360 8.396 -0.036 RESID 113 (E): N 121.710 121.710 118.868 2.842 RESID 113 (E): HA 4.248 4.248 4.560 -0.312 RESID 113 (E): CA 58.611 58.611 55.482 3.129 RESID 113 (E): CB 29.590 29.590 29.443 0.147 RESID 113 (E): H 9.023 9.023 8.644 0.379 RESID 114 (T): N 112.186 112.186 113.716 -1.530 RESID 114 (T): HA 4.321 4.321 4.474 -0.153 RESID 114 (T): CA 63.161 63.161 62.148 1.013 RESID 114 (T): CB 69.481 69.481 69.669 -0.188 RESID 114 (T): H 8.112 8.112 8.081 0.031 RESID 115 (N): N 119.112 119.112 118.926 0.186 RESID 115 (N): HA 4.829 4.829 4.897 -0.068 RESID 115 (N): CA 53.110 53.110 52.753 0.357 RESID 115 (N): CB 38.659 38.659 40.385 -1.726 RESID 115 (N): H 8.047 8.047 7.947 0.100 RESID 116 (N): N 117.175 117.175 117.767 -0.592 RESID 116 (N): HA 4.615 4.615 4.929 -0.314 RESID 116 (N): CA 53.965 53.965 52.933 1.032 RESID 116 (N): CB 38.173 38.173 38.474 -0.300 RESID 116 (N): H 8.364 8.364 8.649 -0.285 RESID 117 (G): N 107.294 107.294 110.263 -2.969 RESID 117 (G): CA 45.882 45.882 45.168 0.714 RESID 117 (G): H 8.264 8.264 8.621 -0.357 RESID 118 (S): N 115.475 115.475 118.734 -3.259 RESID 118 (S): HA 4.586 4.586 4.748 -0.162 RESID 118 (S): CA 57.974 57.974 57.645 0.329 RESID 118 (S): CB 64.479 64.479 64.708 -0.229 RESID 118 (S): H 7.905 7.905 8.248 -0.343 RESID 119 (T): N 111.360 111.360 116.576 -5.216 RESID 119 (T): HA 4.450 4.450 4.618 -0.168 RESID 119 (T): CA 61.215 61.215 60.771 0.444 RESID 119 (T): CB 70.569 70.569 70.891 -0.323 RESID 119 (T): H 8.044 8.044 8.003 0.041 RESID 120 (C): N 122.708 122.708 122.162 0.546 RESID 120 (C): HA 4.255 4.255 4.457 -0.202 RESID 120 (C): CA 61.469 61.469 59.960 1.509 RESID 120 (C): CB 30.892 30.892 28.332 2.560 RESID 120 (C): H 8.045 8.045 8.280 -0.235 RESID 121 (I): N 132.463 132.463 124.197 8.266 RESID 121 (I): HA 4.025 4.025 3.767 0.258 RESID 121 (I): CA 63.353 63.353 63.191 0.162 RESID 121 (I): CB 38.222 38.222 37.519 0.703 RESID 121 (I): H 8.237 8.237 8.529 -0.292 RESID 122 (C): N 123.931 123.931 116.815 7.116 RESID 122 (C): HA 4.233 4.233 4.191 0.042 RESID 122 (C): CA 60.230 60.230 60.611 -0.381 RESID 122 (C): CB 30.602 30.602 25.791 4.811 RESID 122 (C): H 9.355 9.355 7.698 1.657 RESID 123 (R): N 119.561 119.561 121.219 -1.658 RESID 123 (R): HA 4.150 4.150 4.361 -0.211 RESID 123 (R): CA 53.177 53.177 58.501 -5.324 RESID 123 (R): CB 27.961 27.961 30.639 -2.678 RESID 123 (R): H 7.677 7.677 7.552 0.125 RESID 124 (V): N 122.794 122.794 120.951 1.843 RESID 124 (V): HA 4.081 4.081 4.077 0.004 RESID 124 (V): CA 60.647 60.647 60.353 0.294 RESID 124 (V): CB 32.857 32.857 31.074 1.783 RESID 124 (V): H 7.578 7.578 7.459 0.119 RESID 125 (P): HA 4.263 4.263 4.539 -0.276 RESID 125 (P): CA 63.268 63.268 62.135 1.133 RESID 125 (P): CB 32.379 32.379 32.891 -0.512 RESID 126 (R): N 128.350 128.350 120.397 7.953 RESID 126 (R): HA 3.912 3.912 4.062 -0.150 RESID 126 (R): CA 59.653 59.653 59.525 0.128 RESID 126 (R): CB 29.339 29.339 29.639 -0.300 RESID 126 (R): H 9.534 9.534 8.889 0.645 RESID 127 (A): N 119.169 119.169 121.616 -2.447 RESID 127 (A): HA 4.192 4.192 4.039 0.153 RESID 127 (A): CA 55.227 55.227 55.081 0.146 RESID 127 (A): CB 18.363 18.363 18.047 0.316 RESID 127 (A): H 9.263 9.263 8.451 0.812 RESID 128 (Q): N 117.345 117.345 118.540 -1.195 RESID 128 (Q): HA 4.209 4.209 4.068 0.141 RESID 128 (Q): CA 58.506 58.506 58.704 -0.198 RESID 128 (Q): CB 28.220 28.220 28.468 -0.248 RESID 128 (Q): H 7.448 7.448 8.291 -0.843 RESID 129 (L): N 120.561 120.561 120.439 0.122 RESID 129 (L): HA 4.088 4.088 4.198 -0.110 RESID 129 (L): CA 57.952 57.952 57.797 0.155 RESID 129 (L): CB 41.817 41.817 42.027 -0.210 RESID 129 (L): H 7.622 7.622 7.467 0.155 RESID 130 (E): N 119.122 119.122 118.707 0.415 RESID 130 (E): HA 3.956 3.956 3.868 0.088 RESID 130 (E): CA 59.353 59.353 59.824 -0.471 RESID 130 (E): CB 29.337 29.337 29.250 0.087 RESID 130 (E): H 8.656 8.656 8.638 0.018 RESID 131 (E): N 121.469 121.469 119.063 2.406 RESID 131 (E): HA 4.163 4.163 3.985 0.178 RESID 131 (E): CA 59.288 59.288 59.562 -0.274 RESID 131 (E): CB 29.422 29.422 29.546 -0.124 RESID 131 (E): H 7.922 7.922 7.801 0.121 RESID 132 (E): N 119.241 119.241 119.565 -0.324 RESID 132 (E): HA 3.998 3.998 4.035 -0.037 RESID 132 (E): CA 59.327 59.327 59.389 -0.062 RESID 132 (E): CB 29.421 29.421 29.077 0.344 RESID 132 (E): H 8.099 8.099 7.620 0.479 RESID 133 (A): N 121.302 121.302 122.194 -0.892 RESID 133 (A): HA 4.053 4.053 4.049 0.004 RESID 133 (A): CA 54.973 54.973 55.012 -0.039 RESID 133 (A): CB 18.154 18.154 18.318 -0.164 RESID 133 (A): H 7.795 7.795 7.601 0.194 RESID 134 (R): N 118.757 118.757 117.212 1.545 RESID 134 (R): HA 4.143 4.143 4.064 0.079 RESID 134 (R): CA 59.438 59.438 58.866 0.572 RESID 134 (R): CB 30.148 30.148 29.888 0.260 RESID 134 (R): H 8.145 8.145 7.928 0.217 RESID 135 (K): N 119.496 119.496 117.910 1.586 RESID 135 (K): HA 4.073 4.073 4.265 -0.192 RESID 135 (K): CA 59.327 59.327 57.447 1.879 RESID 135 (K): CB 32.539 32.539 32.805 -0.266 RESID 135 (K): H 8.036 8.036 7.645 0.391 RESID 136 (K): N 116.645 116.645 117.739 -1.094 RESID 136 (K): HA 4.362 4.362 4.155 0.207 RESID 136 (K): CA 56.575 56.575 56.499 0.076 RESID 136 (K): CB 33.629 33.629 33.339 0.290 RESID 136 (K): H 7.682 7.682 8.276 -0.594 RESID 137 (G): N 109.349 109.349 106.084 3.265 RESID 137 (G): CA 46.358 46.358 45.117 1.241 RESID 137 (G): H 8.064 8.064 8.154 -0.090 RESID 138 (T): N 112.870 112.870 112.868 0.002 RESID 138 (T): HA 4.735 4.735 4.618 0.117 RESID 138 (T): CA 59.308 59.308 60.470 -1.162 RESID 138 (T): CB 70.755 70.755 69.918 0.837 RESID 138 (T): H 8.111 8.111 7.827 0.284 RESID 139 (Q): N 118.177 118.177 119.128 -0.951 RESID 139 (Q): HA 4.609 4.609 4.642 -0.033 RESID 139 (Q): CA 54.435 54.435 55.385 -0.950 RESID 139 (Q): CB 30.777 30.777 30.973 -0.196 RESID 139 (Q): H 8.227 8.227 8.408 -0.181 RESID 140 (V): N 123.601 123.601 122.357 1.244 RESID 140 (V): HA 3.790 3.790 4.435 -0.645 RESID 140 (V): CA 63.934 63.934 61.171 2.763 RESID 140 (V): CB 32.154 32.154 33.475 -1.321 RESID 140 (V): H 8.839 8.839 8.264 0.575 RESID 141 (S): HA 4.524 4.524 4.561 -0.037 RESID 141 (S): CA 57.841 57.841 57.926 -0.085 RESID 141 (S): CB 64.174 64.174 63.399 0.775 RESID 142 (F): N 123.726 123.726 124.903 -1.177 RESID 142 (F): HA 4.458 4.458 4.633 -0.175 RESID 142 (F): CA 58.673 58.673 58.150 0.523 RESID 142 (F): CB 40.055 40.055 41.008 -0.953 RESID 142 (F): H 7.534 7.534 8.105 -0.571 RESID 143 (H): N 126.548 126.548 118.713 7.835 RESID 143 (H): HA 4.336 4.336 4.324 0.012 RESID 143 (H): CA 56.837 56.837 55.905 0.932 RESID 143 (H): CB 31.949 31.949 32.264 -0.315 RESID 143 (H): H 8.308 8.308 7.236 1.072 RESID 144 (Q): N 115.094 115.094 116.230 -1.136 RESID 144 (Q): HA 4.433 4.433 4.553 -0.120 RESID 144 (Q): CA 54.210 54.210 53.198 1.012 RESID 144 (Q): CB 32.925 32.925 31.856 1.069 RESID 144 (Q): H 7.203 7.203 6.973 0.230 RESID 145 (C): N 123.088 123.088 117.851 5.237 RESID 145 (C): HA 4.961 4.961 5.089 -0.128 RESID 145 (C): CA 57.978 57.978 56.705 1.273 RESID 145 (C): CB 33.555 33.555 29.986 3.569 RESID 145 (C): H 8.668 8.668 8.386 0.282 RESID 146 (V): N 113.265 113.265 117.330 -4.065 RESID 146 (V): HA 4.238 4.238 4.113 0.125 RESID 146 (V): CA 64.001 64.001 65.062 -1.061 RESID 146 (V): CB 32.157 32.157 32.007 0.150 RESID 146 (V): H 8.198 8.198 8.211 -0.013 RESID 147 (H): N 120.556 120.556 118.386 2.170 RESID 147 (H): HA 4.604 4.604 4.330 0.274 RESID 147 (H): CA 58.708 58.708 58.005 0.703 RESID 147 (H): CB 32.204 32.204 29.398 2.806 RESID 147 (H): H 7.151 7.151 8.249 -1.098 RESID 148 (C): N 112.110 112.110 113.161 -1.051 RESID 148 (C): HA 4.889 4.889 4.561 0.328 RESID 148 (C): CA 57.952 57.952 55.755 2.197 RESID 148 (C): CB 32.956 32.956 30.058 2.898 RESID 148 (C): H 7.413 7.413 7.149 0.264 RESID 149 (G): N 112.797 112.797 108.305 4.492 RESID 149 (G): CA 45.327 45.327 44.540 0.787 RESID 149 (G): H 6.949 6.949 8.378 -1.429 RESID 150 (C): N 127.277 127.277 120.378 6.899 RESID 150 (C): HA 3.932 3.932 4.535 -0.603 RESID 150 (C): CA 61.362 61.362 57.389 3.973 RESID 150 (C): CB 30.632 30.632 29.671 0.961 RESID 150 (C): H 8.240 8.240 7.113 1.127 RESID 151 (R): N 125.476 125.476 127.343 -1.867 RESID 151 (R): HA 4.775 4.775 4.320 0.455 RESID 151 (R): CA 56.164 56.164 54.746 1.418 RESID 151 (R): CB 30.354 30.354 28.697 1.657 RESID 151 (R): H 8.492 8.492 8.624 -0.132 RESID 152 (G): N 117.275 117.275 108.301 8.974 RESID 152 (G): CA 45.523 45.523 45.633 -0.110 RESID 152 (G): H 9.812 9.812 7.670 2.142 RESID 153 (C): N 126.187 126.187 118.775 7.412 RESID 153 (C): HA 4.842 4.842 4.836 0.006 RESID 153 (C): CA 57.130 57.130 55.794 1.336 RESID 153 (C): CB 31.368 31.368 28.304 3.064 RESID 153 (C): H 8.930 8.930 8.138 0.792 RESID 154 (A): N 125.869 125.869 126.010 -0.141 RESID 154 (A): HA 4.159 4.159 5.011 -0.852 RESID 154 (A): CA 53.187 53.187 51.567 1.620 RESID 154 (A): CB 18.937 18.937 21.628 -2.691 RESID 154 (A): H 8.616 8.616 8.320 0.296 RESID 155 (S): N 116.724 116.724 117.105 -0.381 RESID 155 (S): HA 4.283 4.283 4.474 -0.191 RESID 155 (S): CA 60.136 60.136 60.108 0.028 RESID 155 (S): CB 63.575 63.575 64.078 -0.503 RESID 155 (S): H 9.358 9.358 8.892 0.466 RESID 156 (T): N 111.893 111.893 114.785 -2.892 RESID 156 (T): HA 4.358 4.358 4.081 0.277 RESID 156 (T): CA 61.264 61.264 64.282 -3.018 RESID 156 (T): CB 69.999 69.999 68.710 1.289 RESID 156 (T): H 7.638 7.638 8.165 -0.527 N HA C CA CB H RESID 1 (S): -1.017 -0.048 ----- 1.091 -0.560 -0.179 RESID 2 (P): ----- -0.247 ----- 0.031 0.760 ----- RESID 3 (R): -0.110 -0.325 ----- -0.056 -1.349 -0.064 RESID 4 (I): 6.394 -0.209 ----- -0.095 0.525 -0.052 RESID 5 (K): 2.781 -0.245 ----- 0.245 -0.320 0.161 RESID 6 (T): 0.149 -0.309 ----- -0.192 -0.578 -0.087 RESID 7 (R): 1.906 -0.194 ----- 0.458 0.006 -0.139 RESID 8 (R): 1.522 0.342 ----- -0.813 1.649 -0.216 RESID 9 (S): 2.666 -0.185 ----- 0.557 0.364 0.469 RESID 10 (K): -1.385 -0.142 ----- 1.250 -0.663 -0.066 RESID 11 (P): ----- -0.122 ----- 0.314 -0.849 ----- RESID 12 (A): 1.343 -0.594 ----- 1.158 0.389 0.116 RESID 13 (P): ----- -0.234 ----- 0.284 0.093 ----- RESID 14 (D): -0.998 0.108 ----- -0.293 0.543 -0.519 RESID 15 (G): 5.373 ----- ----- -1.863 ----- 0.460 RESID 16 (F): 0.593 -0.164 ----- 1.222 0.486 -0.129 RESID 17 (E): -3.697 -0.082 ----- -0.276 -0.878 0.873 RESID 18 (K): -1.513 0.093 ----- -0.438 -0.151 -0.522 RESID 19 (I): -0.795 0.057 ----- 1.144 0.956 -0.479 RESID 20 (K): 2.047 -0.155 ----- 1.099 -0.131 0.261 RESID 21 (P): ----- -0.288 ----- 1.657 -0.769 ----- RESID 22 (T): -0.303 -0.184 ----- 0.029 0.209 -1.011 RESID 23 (L): 0.068 0.391 ----- 1.291 -1.230 0.467 RESID 24 (T): 4.110 0.113 ----- 0.551 0.836 1.580 RESID 25 (D): 1.657 0.159 ----- 0.876 -0.438 -0.001 RESID 26 (F): -2.495 0.282 ----- 0.829 0.628 -0.093 RESID 27 (E): 0.995 0.087 ----- 0.292 0.400 0.130 RESID 28 (I): 1.896 -0.055 ----- -0.087 -0.010 1.072 RESID 29 (Q): -0.887 0.118 ----- 0.575 1.195 0.579 RESID 30 (L): 0.770 0.034 ----- 0.055 0.374 -0.127 RESID 31 (R): 1.082 0.237 ----- -0.953 0.224 -0.068 RESID 32 (D): 0.467 0.108 ----- -0.736 -0.163 0.622 RESID 33 (A): -0.515 0.327 ----- -0.810 0.391 0.597 RESID 34 (Q): -2.811 0.217 ----- -2.488 1.113 -0.724 RESID 35 (K): 2.402 -0.014 ----- -0.125 0.238 -0.288 RESID 36 (D): 1.094 0.170 ----- -1.733 -0.023 0.069 RESID 37 (K): 4.940 0.369 ----- -1.583 -0.129 0.712 RESID 38 (S): 3.752 0.270 ----- 0.339 0.552 0.364 RESID 39 (S): 0.658 -0.169 ----- -0.618 -0.142 -0.141 RESID 40 (K): 1.858 -0.203 ----- 0.387 0.430 -0.122 RESID 41 (L): 1.831 -0.160 ----- -0.521 -0.876 -0.352 RESID 42 (A): 2.195 -0.333 ----- 1.347 -1.333 0.061 RESID 43 (A): 1.738 -0.377 ----- 1.294 -0.638 0.171 RESID 44 (K): 0.270 0.296 ----- -0.369 1.160 -0.157 RESID 45 (S): 0.431 -0.089 ----- -0.426 -0.345 0.139 RESID 46 (N): -0.527 0.074 ----- -0.980 0.057 -0.099 RESID 47 (E): 0.908 0.766 ----- 0.047 0.124 -0.188 RESID 48 (Q): 0.507 0.200 ----- 0.034 1.006 0.453 RESID 49 (L): 0.029 0.261 ----- -0.093 -0.271 0.092 RESID 50 (W): 1.791 0.140 ----- -0.212 0.853 0.762 RESID 51 (E): 0.498 -0.174 ----- 0.524 0.207 0.487 RESID 52 (I): -0.190 -0.066 ----- 0.367 0.540 0.499 RESID 53 (M): -0.280 0.324 ----- -0.335 -0.465 0.475 RESID 54 (Q): 1.312 0.364 ----- 0.407 -1.071 0.808 RESID 55 (L): 3.002 0.084 ----- 0.618 0.784 0.009 RESID 56 (H): 0.287 0.096 ----- 0.590 0.976 0.576 RESID 57 (H): 1.191 -0.219 ----- 1.885 -1.432 0.367 RESID 58 (Q): -0.374 0.090 ----- -0.268 0.172 1.019 RESID 59 (R): 2.137 -0.283 ----- 1.411 ----- 0.145 RESID 60 (S): -0.494 0.271 ----- 3.308 0.563 -0.513 RESID 61 (R): 1.588 0.042 ----- -0.797 -1.206 0.708 RESID 62 (Y): 3.477 0.396 ----- -1.059 -0.285 0.148 RESID 63 (I): 0.691 -0.253 ----- 0.115 -0.253 -0.489 RESID 64 (Y): -0.888 0.223 ----- -0.441 1.407 -0.126 RESID 65 (T): 0.457 -0.443 ----- 0.493 0.115 0.492 RESID 66 (L): 0.528 -0.533 ----- 0.295 2.241 0.612 RESID 67 (Y): -4.067 0.248 ----- -0.741 0.952 -0.461 RESID 68 (Y): -1.379 -0.469 ----- 2.325 -0.647 0.812 RESID 69 (K): -3.402 0.080 ----- 0.139 -1.546 -0.336 RESID 70 (R): -4.425 0.172 ----- -0.813 0.331 -0.010 RESID 71 (K): -0.247 0.207 ----- 0.061 -1.604 -0.967 RESID 72 (A): -3.821 -0.071 ----- 0.827 1.701 0.797 RESID 73 (I): -9.272 ----- ----- ----- 1.052 -0.380 RESID 74 (S): -0.052 -0.442 ----- 0.123 -0.423 0.427 RESID 75 (K): -2.651 -0.292 ----- -0.285 -0.093 -0.190 RESID 76 (D): -2.707 0.030 ----- -0.431 0.120 -0.190 RESID 77 (L): 0.749 0.070 ----- -0.050 ----- 0.892 RESID 78 (Y): 1.647 -0.144 ----- 2.235 0.786 0.026 RESID 79 (D): -2.546 0.074 ----- 0.108 -0.547 0.486 RESID 80 (W): 1.055 0.027 ----- 0.502 0.725 -0.417 RESID 81 (L): 0.880 1.318 ----- 0.740 0.264 1.142 RESID 82 (I): 0.001 0.155 ----- -0.388 -0.150 0.338 RESID 83 (K): 6.085 -0.215 ----- 1.729 -0.746 0.403 RESID 84 (E): -2.364 -0.419 ----- 0.299 0.899 0.863 RESID 85 (K): -6.694 -0.131 ----- 0.651 -2.610 -0.254 RESID 86 (Y): -1.551 -0.279 ----- 2.948 -0.953 0.193 RESID 87 (A): -5.180 0.429 ----- -1.358 1.983 -0.629 RESID 88 (D): 0.001 -0.300 ----- -0.555 -0.611 -0.626 RESID 89 (K): -1.029 -0.223 ----- -0.405 0.263 -0.306 RESID 90 (L): -1.225 0.026 ----- -0.959 -0.558 0.131 RESID 91 (L): 2.947 -0.225 ----- -0.790 0.712 -0.955 RESID 92 (I): -1.849 -0.307 ----- -0.124 0.721 -0.574 RESID 93 (A): -5.450 -0.078 ----- -0.604 0.041 -1.162 RESID 94 (K): -2.830 0.063 ----- -2.187 -0.841 -0.849 RESID 95 (W): 1.592 0.305 ----- -2.189 -0.879 0.105 RESID 96 (R): -3.177 -0.065 ----- -1.647 -0.544 -0.393 RESID 97 (K): 3.464 0.385 ----- -2.159 1.206 0.285 RESID 98 (T): 5.683 -0.261 ----- 3.332 -0.531 0.257 RESID 99 (G): 3.308 ----- ----- 0.195 ----- 0.537 RESID 100 (Y): -1.284 0.095 ----- 1.353 3.368 0.383 RESID 101 (E): -2.253 0.312 ----- 2.777 -0.614 1.882 RESID 102 (K): -5.292 -0.309 ----- -1.130 -0.187 0.327 RESID 103 (L): -0.588 -0.556 ----- 2.554 -0.488 -0.454 RESID 104 (C): 11.849 -0.571 ----- -0.377 4.117 -0.279 RESID 105 (C): 2.620 0.028 ----- 1.282 1.631 0.267 RESID 106 (L): -6.846 -0.246 ----- -0.396 -1.027 0.031 RESID 107 (R): 5.815 -0.332 ----- 2.256 0.386 0.087 RESID 108 (C): 2.928 -0.606 ----- 4.980 1.363 -0.074 RESID 109 (I): -9.691 0.703 ----- -2.880 0.157 -0.774 RESID 110 (Q): 4.820 -0.222 ----- 0.862 -2.164 -0.401 RESID 111 (K): 2.024 -0.179 ----- -0.186 -0.611 -0.106 RESID 112 (N): 3.316 -0.103 ----- 0.303 -0.835 -0.036 RESID 113 (E): 2.842 -0.312 ----- 3.129 0.147 0.379 RESID 114 (T): -1.530 -0.153 ----- 1.013 -0.188 0.031 RESID 115 (N): 0.186 -0.068 ----- 0.357 -1.726 0.100 RESID 116 (N): -0.592 -0.314 ----- 1.032 -0.300 -0.285 RESID 117 (G): -2.969 ----- ----- 0.714 ----- -0.357 RESID 118 (S): -3.259 -0.162 ----- 0.329 -0.229 -0.343 RESID 119 (T): -5.216 -0.168 ----- 0.444 -0.323 0.041 RESID 120 (C): 0.546 -0.202 ----- 1.509 2.560 -0.235 RESID 121 (I): 8.266 0.258 ----- 0.162 0.703 -0.292 RESID 122 (C): 7.116 0.042 ----- -0.381 4.811 1.657 RESID 123 (R): -1.658 -0.211 ----- -5.324 -2.678 0.125 RESID 124 (V): 1.843 0.004 ----- 0.294 1.783 0.119 RESID 125 (P): ----- -0.276 ----- 1.133 -0.512 ----- RESID 126 (R): 7.953 -0.150 ----- 0.128 -0.300 0.645 RESID 127 (A): -2.447 0.153 ----- 0.146 0.316 0.812 RESID 128 (Q): -1.195 0.141 ----- -0.198 -0.248 -0.843 RESID 129 (L): 0.122 -0.110 ----- 0.155 -0.210 0.155 RESID 130 (E): 0.415 0.088 ----- -0.471 0.087 0.018 RESID 131 (E): 2.406 0.178 ----- -0.274 -0.124 0.121 RESID 132 (E): -0.324 -0.037 ----- -0.062 0.344 0.479 RESID 133 (A): -0.892 0.004 ----- -0.039 -0.164 0.194 RESID 134 (R): 1.545 0.079 ----- 0.572 0.260 0.217 RESID 135 (K): 1.586 -0.192 ----- 1.879 -0.266 0.391 RESID 136 (K): -1.094 0.207 ----- 0.076 0.290 -0.594 RESID 137 (G): 3.265 ----- ----- 1.241 ----- -0.090 RESID 138 (T): 0.002 0.117 ----- -1.162 0.837 0.284 RESID 139 (Q): -0.951 -0.033 ----- -0.950 -0.196 -0.181 RESID 140 (V): 1.244 -0.645 ----- 2.763 -1.321 0.575 RESID 141 (S): ----- -0.037 ----- -0.085 0.775 ----- RESID 142 (F): -1.177 -0.175 ----- 0.523 -0.953 -0.571 RESID 143 (H): 7.835 0.012 ----- 0.932 -0.315 1.072 RESID 144 (Q): -1.136 -0.120 ----- 1.012 1.069 0.230 RESID 145 (C): 5.237 -0.128 ----- 1.273 3.569 0.282 RESID 146 (V): -4.065 0.125 ----- -1.061 0.150 -0.013 RESID 147 (H): 2.170 0.274 ----- 0.703 2.806 -1.098 RESID 148 (C): -1.051 0.328 ----- 2.197 2.898 0.264 RESID 149 (G): 4.492 ----- ----- 0.787 ----- -1.429 RESID 150 (C): 6.899 -0.603 ----- 3.973 0.961 1.127 RESID 151 (R): -1.867 0.455 ----- 1.418 1.657 -0.132 RESID 152 (G): 8.974 ----- ----- -0.110 ----- 2.142 RESID 153 (C): 7.412 0.006 ----- 1.336 3.064 0.792 RESID 154 (A): -0.141 -0.852 ----- 1.620 -2.691 0.296 RESID 155 (S): -0.381 -0.191 ----- 0.028 -0.503 0.466 RESID 156 (T): -2.892 0.277 ----- -3.018 1.289 -0.527 DATA CS_STAT_INFO N RMS: 3.350 ppm Count: 150 Average Difference: -0.484 +/- 3.327 ppm DATA CS_STAT_INFO HA RMS: 0.331 ppm Count: 163 Average Difference: 0.023 +/- 0.332 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.345 ppm Count: 156 Average Difference: -0.255 +/- 1.325 ppm DATA CS_STAT_INFO CB RMS: 1.190 ppm Count: 148 Average Difference: -0.180 +/- 1.181 ppm DATA CS_STAT_INFO HN RMS: 0.577 ppm Count: 150 Average Difference: -0.103 +/- 0.570 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 0 (G): CA 43.750 43.750 44.714 -0.964 RESID 1 (S): N 117.201 117.201 116.514 0.687 RESID 1 (S): HA 4.809 4.809 4.729 0.080 RESID 1 (S): CA 56.525 56.525 56.105 0.420 RESID 1 (S): CB 63.385 63.385 64.377 -0.992 RESID 1 (S): H 8.381 8.381 8.262 0.119 RESID 2 (P): HA 4.468 4.468 4.532 -0.064 RESID 2 (P): CA 63.292 63.292 62.877 0.415 RESID 2 (P): CB 32.174 32.174 32.312 -0.138 RESID 3 (R): N 121.649 121.649 119.109 2.540 RESID 3 (R): HA 4.324 4.324 4.589 -0.265 RESID 3 (R): CA 56.226 56.226 55.916 0.310 RESID 3 (R): CB 30.732 30.732 31.855 -1.123 RESID 3 (R): H 8.428 8.428 8.357 0.071 RESID 4 (I): N 122.500 122.500 125.847 -3.347 RESID 4 (I): HA 4.181 4.181 4.260 -0.079 RESID 4 (I): CA 60.943 60.943 61.288 -0.344 RESID 4 (I): CB 38.751 38.751 38.119 0.632 RESID 4 (I): H 8.165 8.165 8.513 -0.348 RESID 5 (K): N 126.237 126.237 121.723 4.514 RESID 5 (K): HA 4.402 4.402 4.626 -0.224 RESID 5 (K): CA 56.422 56.422 55.798 0.624 RESID 5 (K): CB 33.130 33.130 33.922 -0.792 RESID 5 (K): H 8.500 8.500 7.786 0.714 RESID 6 (T): N 116.495 116.495 115.245 1.250 RESID 6 (T): HA 4.323 4.323 4.360 -0.037 RESID 6 (T): CA 61.918 61.918 62.359 -0.441 RESID 6 (T): CB 69.963 69.963 68.987 0.976 RESID 6 (T): H 8.194 8.194 8.209 -0.015 RESID 7 (R): N 124.128 124.128 121.853 2.275 RESID 7 (R): HA 4.396 4.396 4.083 0.313 RESID 7 (R): CA 56.128 56.128 56.862 -0.734 RESID 7 (R): CB 30.953 30.953 30.608 0.345 RESID 7 (R): H 8.458 8.458 8.239 0.219 RESID 8 (R): N 123.384 123.384 122.857 0.527 RESID 8 (R): HA 4.424 4.424 4.575 -0.151 RESID 8 (R): CA 56.011 56.011 55.615 0.396 RESID 8 (R): CB 31.058 31.058 31.394 -0.336 RESID 8 (R): H 8.526 8.526 8.491 0.035 RESID 9 (S): N 118.446 118.446 116.121 2.325 RESID 9 (S): HA 4.473 4.473 4.661 -0.188 RESID 9 (S): CA 58.568 58.568 59.060 -0.492 RESID 9 (S): CB 63.986 63.986 63.954 0.032 RESID 9 (S): H 8.450 8.450 8.515 -0.065 RESID 10 (K): N 124.117 124.117 122.293 1.824 RESID 10 (K): HA 4.673 4.673 4.728 -0.055 RESID 10 (K): CA 54.412 54.412 54.388 0.024 RESID 10 (K): CB 32.693 32.693 33.472 -0.779 RESID 10 (K): H 8.426 8.426 7.815 0.611 RESID 11 (P): HA 4.360 4.360 4.412 -0.052 RESID 11 (P): CA 62.861 62.861 62.667 0.194 RESID 11 (P): CB 32.106 32.106 31.977 0.129 RESID 12 (A): N 124.420 124.420 120.706 3.714 RESID 12 (A): HA 2.889 2.889 2.744 0.145 RESID 12 (A): CA 49.735 49.735 50.821 -1.085 RESID 12 (A): CB 18.066 18.066 16.463 1.603 RESID 12 (A): H 7.890 7.890 7.804 0.086 RESID 13 (P): HA 4.207 4.207 4.434 -0.227 RESID 13 (P): CA 62.111 62.111 61.666 0.445 RESID 13 (P): CB 32.582 32.582 32.470 0.112 RESID 14 (D): N 119.535 119.535 120.344 -0.809 RESID 14 (D): HA 4.379 4.379 4.296 0.083 RESID 14 (D): CA 56.427 56.427 57.703 -1.276 RESID 14 (D): CB 41.177 41.177 40.527 0.650 RESID 14 (D): H 8.206 8.206 8.733 -0.527 RESID 15 (G): N 113.273 113.273 107.915 5.358 RESID 15 (G): CA 45.146 45.146 46.683 -1.537 RESID 15 (G): H 8.723 8.723 8.495 0.228 RESID 16 (F): N 123.113 123.113 122.639 0.474 RESID 16 (F): HA 4.125 4.125 4.231 -0.106 RESID 16 (F): CA 60.715 60.715 59.508 1.207 RESID 16 (F): CB 39.639 39.639 39.030 0.609 RESID 16 (F): H 8.127 8.127 8.316 -0.189 RESID 17 (E): N 115.695 115.695 119.383 -3.688 RESID 17 (E): HA 3.768 3.768 3.824 -0.056 RESID 17 (E): CA 59.234 59.234 59.532 -0.298 RESID 17 (E): CB 28.495 28.495 29.182 -0.687 RESID 17 (E): H 9.088 9.088 8.020 1.068 RESID 18 (K): N 115.887 115.887 117.341 -1.454 RESID 18 (K): HA 4.165 4.165 4.068 0.097 RESID 18 (K): CA 58.249 58.249 58.539 -0.290 RESID 18 (K): CB 32.725 32.725 32.729 -0.004 RESID 18 (K): H 7.285 7.285 7.821 -0.536 RESID 19 (I): N 110.277 110.277 110.517 -0.240 RESID 19 (I): HA 4.722 4.722 4.706 0.016 RESID 19 (I): CA 61.093 61.093 59.928 1.165 RESID 19 (I): CB 39.139 39.139 38.264 0.875 RESID 19 (I): H 7.031 7.031 7.505 -0.474 RESID 20 (K): N 124.540 124.540 122.685 1.855 RESID 20 (K): HA 3.603 3.603 3.778 -0.175 RESID 20 (K): CA 60.917 60.917 59.790 1.127 RESID 20 (K): CB 30.210 30.210 30.470 -0.260 RESID 20 (K): H 7.666 7.666 7.487 0.179 RESID 21 (P): HA 4.292 4.292 4.596 -0.304 RESID 21 (P): CA 66.990 66.990 65.196 1.794 RESID 21 (P): CB 30.779 30.779 31.492 -0.714 RESID 22 (T): N 114.917 114.917 115.586 -0.669 RESID 22 (T): HA 3.866 3.866 4.075 -0.209 RESID 22 (T): CA 66.575 66.575 66.643 -0.068 RESID 22 (T): CB 68.731 68.731 68.191 0.540 RESID 22 (T): H 7.331 7.331 8.372 -1.041 RESID 23 (L): N 120.152 120.152 120.239 -0.087 RESID 23 (L): HA 4.397 4.397 3.995 0.402 RESID 23 (L): CA 58.740 58.740 57.782 0.958 RESID 23 (L): CB 40.489 40.489 41.727 -1.238 RESID 23 (L): H 7.991 7.991 7.500 0.491 RESID 24 (T): N 119.365 119.365 113.759 5.606 RESID 24 (T): HA 4.095 4.095 3.929 0.166 RESID 24 (T): CA 66.834 66.834 66.914 -0.080 RESID 24 (T): CB 68.614 68.614 68.427 0.187 RESID 24 (T): H 9.175 9.175 7.495 1.679 RESID 25 (D): N 122.865 122.865 121.496 1.369 RESID 25 (D): HA 4.483 4.483 4.331 0.152 RESID 25 (D): CA 58.158 58.158 57.218 0.940 RESID 25 (D): CB 40.329 40.329 40.734 -0.405 RESID 25 (D): H 7.714 7.714 7.665 0.049 RESID 26 (F): N 116.182 116.182 118.017 -1.835 RESID 26 (F): HA 4.457 4.457 4.161 0.296 RESID 26 (F): CA 62.531 62.531 61.758 0.773 RESID 26 (F): CB 39.468 39.468 38.870 0.598 RESID 26 (F): H 7.816 7.816 7.860 -0.044 RESID 27 (E): N 120.107 120.107 118.470 1.637 RESID 27 (E): HA 4.113 4.113 4.076 0.037 RESID 27 (E): CA 59.852 59.852 59.426 0.426 RESID 27 (E): CB 29.692 29.692 29.090 0.602 RESID 27 (E): H 8.068 8.068 7.963 0.105 RESID 28 (I): N 121.494 121.494 119.096 2.398 RESID 28 (I): HA 3.718 3.718 3.886 -0.168 RESID 28 (I): CA 65.002 65.002 64.416 0.586 RESID 28 (I): CB 38.023 38.023 38.115 -0.092 RESID 28 (I): H 8.531 8.531 7.621 0.910 RESID 29 (Q): N 118.941 118.941 120.160 -1.219 RESID 29 (Q): HA 4.180 4.180 4.134 0.046 RESID 29 (Q): CA 59.507 59.507 58.441 1.066 RESID 29 (Q): CB 29.783 29.783 28.343 1.440 RESID 29 (Q): H 8.117 8.117 7.587 0.530 RESID 30 (L): N 121.724 121.724 120.454 1.270 RESID 30 (L): HA 4.032 4.032 4.135 -0.103 RESID 30 (L): CA 58.333 58.333 57.761 0.572 RESID 30 (L): CB 42.339 42.339 42.062 0.278 RESID 30 (L): H 8.677 8.677 8.771 -0.094 RESID 31 (R): N 120.629 120.629 118.807 1.822 RESID 31 (R): HA 4.105 4.105 4.018 0.087 RESID 31 (R): CA 59.340 59.340 59.293 0.047 RESID 31 (R): CB 30.044 30.044 29.391 0.653 RESID 31 (R): H 8.227 8.227 7.866 0.361 RESID 32 (D): N 120.233 120.233 120.818 -0.585 RESID 32 (D): HA 4.484 4.484 4.420 0.064 RESID 32 (D): CA 57.199 57.199 57.407 -0.208 RESID 32 (D): CB 40.202 40.202 40.631 -0.429 RESID 32 (D): H 8.407 8.407 7.708 0.699 RESID 33 (A): N 121.939 121.939 122.613 -0.674 RESID 33 (A): HA 4.321 4.321 3.939 0.382 RESID 33 (A): CA 54.207 54.207 55.234 -1.027 RESID 33 (A): CB 18.738 18.738 18.338 0.400 RESID 33 (A): H 8.057 8.057 7.550 0.507 RESID 34 (Q): N 114.736 114.736 117.436 -2.700 RESID 34 (Q): HA 4.248 4.248 4.040 0.208 RESID 34 (Q): CA 56.567 56.567 58.976 -2.409 RESID 34 (Q): CB 29.743 29.743 28.686 1.057 RESID 34 (Q): H 7.746 7.746 8.012 -0.266 RESID 35 (K): N 120.534 120.534 118.256 2.278 RESID 35 (K): HA 4.232 4.232 4.294 -0.062 RESID 35 (K): CA 57.427 57.427 58.087 -0.660 RESID 35 (K): CB 32.887 32.887 32.772 0.115 RESID 35 (K): H 7.570 7.570 7.766 -0.196 RESID 36 (D): N 120.943 120.943 120.635 0.308 RESID 36 (D): HA 4.595 4.595 4.359 0.236 RESID 36 (D): CA 54.983 54.983 56.730 -1.747 RESID 36 (D): CB 41.129 41.129 40.799 0.330 RESID 36 (D): H 8.375 8.375 8.476 -0.101 RESID 37 (K): N 122.598 122.598 118.358 4.240 RESID 37 (K): HA 4.365 4.365 4.010 0.355 RESID 37 (K): CA 56.725 56.725 57.806 -1.081 RESID 37 (K): CB 32.823 32.823 32.797 0.026 RESID 37 (K): H 8.446 8.446 7.736 0.710 RESID 38 (S): N 115.849 115.849 112.476 3.373 RESID 38 (S): HA 4.423 4.423 4.125 0.298 RESID 38 (S): CA 59.193 59.193 59.022 0.171 RESID 38 (S): CB 63.744 63.744 63.256 0.488 RESID 38 (S): H 8.392 8.392 7.789 0.603 RESID 39 (S): N 117.258 117.258 115.360 1.898 RESID 39 (S): HA 4.445 4.445 4.594 -0.149 RESID 39 (S): CA 58.933 58.933 57.470 1.463 RESID 39 (S): CB 63.711 63.711 63.847 -0.136 RESID 39 (S): H 8.283 8.283 8.219 0.064 RESID 40 (K): N 122.427 122.427 125.736 -3.309 RESID 40 (K): HA 4.321 4.321 4.005 0.316 RESID 40 (K): CA 56.847 56.847 57.051 -0.204 RESID 40 (K): CB 32.764 32.764 31.868 0.896 RESID 40 (K): H 8.263 8.263 8.774 -0.511 RESID 41 (L): N 121.281 121.281 121.666 -0.385 RESID 41 (L): HA 4.308 4.308 4.479 -0.171 RESID 41 (L): CA 55.335 55.335 56.124 -0.789 RESID 41 (L): CB 42.212 42.212 43.029 -0.817 RESID 41 (L): H 8.068 8.068 8.321 -0.253 RESID 42 (A): N 123.964 123.964 122.938 1.026 RESID 42 (A): HA 4.274 4.274 4.601 -0.327 RESID 42 (A): CA 52.851 52.851 51.709 1.141 RESID 42 (A): CB 19.135 19.135 19.982 -0.847 RESID 42 (A): H 8.111 8.111 8.141 -0.030 RESID 43 (A): N 122.146 122.146 121.958 0.188 RESID 43 (A): HA 4.297 4.297 4.529 -0.232 RESID 43 (A): CA 52.727 52.727 52.414 0.313 RESID 43 (A): CB 19.318 19.318 18.483 0.835 RESID 43 (A): H 8.101 8.101 8.235 -0.134 RESID 44 (K): N 119.454 119.454 119.513 -0.059 RESID 44 (K): HA 4.349 4.349 4.446 -0.097 RESID 44 (K): CA 56.267 56.267 56.617 -0.350 RESID 44 (K): CB 32.825 32.825 32.883 -0.058 RESID 44 (K): H 8.198 8.198 8.022 0.176 RESID 45 (S): N 116.660 116.660 116.227 0.433 RESID 45 (S): HA 4.368 4.368 4.452 -0.084 RESID 45 (S): CA 58.477 58.477 59.689 -1.212 RESID 45 (S): CB 64.063 64.063 63.898 0.165 RESID 45 (S): H 8.251 8.251 8.437 -0.186 RESID 46 (N): N 120.516 120.516 119.479 1.037 RESID 46 (N): HA 4.361 4.361 4.130 0.231 RESID 46 (N): CA 54.657 54.657 56.225 -1.568 RESID 46 (N): CB 37.649 37.649 37.799 -0.150 RESID 46 (N): H 8.498 8.498 8.538 -0.040 RESID 47 (E): N 117.964 117.964 116.822 1.142 RESID 47 (E): HA 3.350 3.350 3.087 0.263 RESID 47 (E): CA 59.213 59.213 59.258 -0.045 RESID 47 (E): CB 28.998 28.998 29.071 -0.073 RESID 47 (E): H 8.016 8.016 8.159 -0.143 RESID 48 (Q): N 119.468 119.468 119.396 0.072 RESID 48 (Q): HA 4.250 4.250 4.223 0.027 RESID 48 (Q): CA 58.529 58.529 58.285 0.244 RESID 48 (Q): CB 28.902 28.902 28.248 0.653 RESID 48 (Q): H 7.892 7.892 7.792 0.100 RESID 49 (L): N 120.145 120.145 120.366 -0.221 RESID 49 (L): HA 4.232 4.232 3.953 0.279 RESID 49 (L): CA 57.479 57.479 57.963 -0.484 RESID 49 (L): CB 41.391 41.391 41.903 -0.512 RESID 49 (L): H 7.699 7.699 8.162 -0.463 RESID 50 (W): N 119.596 119.596 118.268 1.328 RESID 50 (W): HA 4.520 4.520 4.493 0.027 RESID 50 (W): CA 58.353 58.353 57.458 0.895 RESID 50 (W): CB 28.880 28.880 27.901 0.979 RESID 50 (W): H 8.385 8.385 7.815 0.570 RESID 51 (E): N 119.362 119.362 118.650 0.712 RESID 51 (E): HA 4.145 4.145 4.099 0.046 RESID 51 (E): CA 60.035 60.035 59.261 0.774 RESID 51 (E): CB 29.675 29.675 29.319 0.356 RESID 51 (E): H 8.223 8.223 7.803 0.420 RESID 52 (I): N 119.018 119.018 120.130 -1.112 RESID 52 (I): HA 3.673 3.673 3.721 -0.048 RESID 52 (I): CA 65.511 65.511 65.307 0.204 RESID 52 (I): CB 38.532 38.532 38.185 0.347 RESID 52 (I): H 7.801 7.801 7.632 0.169 RESID 53 (M): N 118.133 118.133 117.246 0.887 RESID 53 (M): HA 4.452 4.452 4.129 0.323 RESID 53 (M): CA 58.216 58.216 58.610 -0.394 RESID 53 (M): CB 31.838 31.838 31.973 -0.135 RESID 53 (M): H 8.411 8.411 7.627 0.784 RESID 54 (Q): N 120.855 120.855 119.396 1.459 RESID 54 (Q): HA 4.333 4.333 4.006 0.327 RESID 54 (Q): CA 59.004 59.004 58.370 0.634 RESID 54 (Q): CB 27.824 27.824 28.918 -1.094 RESID 54 (Q): H 8.860 8.860 8.448 0.412 RESID 55 (L): N 122.788 122.788 119.696 3.092 RESID 55 (L): HA 4.302 4.302 4.155 0.147 RESID 55 (L): CA 58.685 58.685 57.860 0.825 RESID 55 (L): CB 42.695 42.695 41.878 0.817 RESID 55 (L): H 8.298 8.298 8.090 0.208 RESID 56 (H): N 118.426 118.426 118.149 0.277 RESID 56 (H): HA 4.317 4.317 4.209 0.108 RESID 56 (H): CA 60.732 60.732 60.472 0.260 RESID 56 (H): CB 30.530 30.530 29.781 0.749 RESID 56 (H): H 8.416 8.416 7.807 0.609 RESID 57 (H): N 121.197 121.197 119.422 1.775 RESID 57 (H): HA 4.318 4.318 4.566 -0.248 RESID 57 (H): CA 60.739 60.739 58.853 1.886 RESID 57 (H): CB 28.726 28.726 30.142 -1.416 RESID 57 (H): H 8.608 8.608 8.304 0.304 RESID 58 (Q): N 118.739 118.739 118.414 0.325 RESID 58 (Q): HA 4.202 4.202 4.206 -0.004 RESID 58 (Q): CA 59.507 59.507 59.091 0.416 RESID 58 (Q): CB 29.111 29.111 28.591 0.520 RESID 58 (Q): H 9.206 9.206 8.226 0.980 RESID 59 (R): N 122.498 122.498 120.450 2.048 RESID 59 (R): HA 3.437 3.437 3.716 -0.279 RESID 59 (R): CA 60.361 60.361 58.729 1.632 RESID 59 (R): H 8.623 8.623 8.264 0.359 RESID 60 (S): N 114.930 114.930 115.403 -0.473 RESID 60 (S): HA 4.515 4.515 4.279 0.236 RESID 60 (S): CA 64.832 64.832 61.784 3.048 RESID 60 (S): CB 63.583 63.583 63.288 0.295 RESID 60 (S): H 7.993 7.993 8.632 -0.639 RESID 61 (R): N 124.417 124.417 122.400 2.017 RESID 61 (R): HA 4.204 4.204 4.060 0.144 RESID 61 (R): CA 58.852 58.852 59.712 -0.860 RESID 61 (R): CB 29.077 29.077 30.150 -1.073 RESID 61 (R): H 9.569 9.569 8.712 0.857 RESID 62 (Y): N 124.484 124.484 121.123 3.361 RESID 62 (Y): HA 4.676 4.676 4.286 0.390 RESID 62 (Y): CA 61.006 61.006 62.008 -1.002 RESID 62 (Y): CB 38.392 38.392 38.703 -0.311 RESID 62 (Y): H 8.622 8.622 8.293 0.329 RESID 63 (I): N 119.789 119.789 119.054 0.735 RESID 63 (I): HA 3.492 3.492 3.749 -0.257 RESID 63 (I): CA 65.693 65.693 65.683 0.010 RESID 63 (I): CB 38.023 38.023 38.222 -0.200 RESID 63 (I): H 7.588 7.588 8.420 -0.832 RESID 64 (Y): N 120.485 120.485 121.461 -0.976 RESID 64 (Y): HA 4.577 4.577 4.250 0.327 RESID 64 (Y): CA 61.759 61.759 62.823 -1.064 RESID 64 (Y): CB 39.772 39.772 38.512 1.260 RESID 64 (Y): H 9.166 9.166 9.184 -0.018 RESID 65 (T): N 117.072 117.072 117.464 -0.392 RESID 65 (T): HA 3.562 3.562 4.028 -0.466 RESID 65 (T): CA 67.016 67.016 68.287 -1.272 RESID 65 (T): CB 68.711 68.711 68.724 -0.013 RESID 65 (T): H 8.987 8.987 8.896 0.091 RESID 66 (L): N 122.107 122.107 120.438 1.669 RESID 66 (L): HA 3.782 3.782 4.297 -0.515 RESID 66 (L): CA 58.476 58.476 58.098 0.378 RESID 66 (L): CB 43.183 43.183 41.049 2.134 RESID 66 (L): H 8.286 8.286 7.672 0.614 RESID 67 (Y): N 115.264 115.264 119.513 -4.249 RESID 67 (Y): HA 4.344 4.344 4.065 0.279 RESID 67 (Y): CA 60.830 60.830 61.479 -0.649 RESID 67 (Y): CB 40.376 40.376 39.427 0.949 RESID 67 (Y): H 7.983 7.983 8.257 -0.274 RESID 68 (Y): N 113.945 113.945 116.753 -2.808 RESID 68 (Y): HA 3.699 3.699 4.226 -0.527 RESID 68 (Y): CA 62.030 62.030 60.336 1.694 RESID 68 (Y): CB 38.046 38.046 38.803 -0.757 RESID 68 (Y): H 8.297 8.297 8.260 0.037 RESID 69 (K): N 114.346 114.346 118.672 -4.326 RESID 69 (K): HA 4.564 4.564 4.595 -0.031 RESID 69 (K): CA 56.821 56.821 56.654 0.167 RESID 69 (K): CB 31.980 31.980 33.711 -1.731 RESID 69 (K): H 7.084 7.084 7.509 -0.425 RESID 70 (R): N 114.676 114.676 119.250 -4.574 RESID 70 (R): HA 4.251 4.251 4.120 0.131 RESID 70 (R): CA 56.314 56.314 57.479 -1.165 RESID 70 (R): CB 31.128 31.128 30.848 0.280 RESID 70 (R): H 8.178 8.178 8.221 -0.043 RESID 71 (K): N 115.371 115.371 115.674 -0.303 RESID 71 (K): HA 4.036 4.036 3.803 0.233 RESID 71 (K): CA 57.121 57.121 56.942 0.179 RESID 71 (K): CB 28.897 28.897 29.994 -1.097 RESID 71 (K): H 6.843 6.843 7.832 -0.989 RESID 72 (A): N 117.701 117.701 120.992 -3.291 RESID 72 (A): HA 4.395 4.395 4.458 -0.063 RESID 72 (A): CA 52.597 52.597 51.994 0.603 RESID 72 (A): CB 21.560 21.560 19.802 1.758 RESID 72 (A): H 8.560 8.560 7.689 0.871 RESID 73 (I): N 107.605 107.605 117.125 -9.520 RESID 73 (I): CB 42.724 42.724 41.570 1.154 RESID 73 (I): H 7.074 7.074 7.285 -0.211 RESID 74 (S): N 118.425 118.425 118.503 -0.078 RESID 74 (S): HA 4.484 4.484 4.863 -0.379 RESID 74 (S): CA 57.082 57.082 56.683 0.399 RESID 74 (S): CB 65.396 65.396 64.752 0.644 RESID 74 (S): H 8.797 8.797 8.380 0.417 RESID 75 (K): N 121.891 121.891 126.907 -5.016 RESID 75 (K): HA 3.851 3.851 4.253 -0.402 RESID 75 (K): CA 59.624 59.624 59.673 -0.049 RESID 75 (K): CB 32.368 32.368 32.523 -0.155 RESID 75 (K): H 9.024 9.024 9.123 -0.099 RESID 76 (D): N 115.908 115.908 119.869 -3.961 RESID 76 (D): HA 4.423 4.423 4.381 0.042 RESID 76 (D): CA 57.362 57.362 57.424 -0.062 RESID 76 (D): CB 40.391 40.391 40.406 -0.015 RESID 76 (D): H 8.161 8.161 7.752 0.409 RESID 77 (L): N 121.705 121.705 121.410 0.295 RESID 77 (L): HA 4.180 4.180 4.121 0.059 RESID 77 (L): CA 57.818 57.818 57.778 0.040 RESID 77 (L): H 8.345 8.345 7.760 0.585 RESID 78 (Y): N 121.511 121.511 119.959 1.552 RESID 78 (Y): HA 3.789 3.789 3.983 -0.194 RESID 78 (Y): CA 62.857 62.857 60.660 2.197 RESID 78 (Y): CB 38.369 38.369 37.737 0.632 RESID 78 (Y): H 8.598 8.598 8.686 -0.088 RESID 79 (D): N 117.189 117.189 119.794 -2.605 RESID 79 (D): HA 4.066 4.066 4.042 0.024 RESID 79 (D): CA 57.219 57.219 57.133 0.086 RESID 79 (D): CB 40.003 40.003 40.646 -0.643 RESID 79 (D): H 9.106 9.106 8.568 0.538 RESID 80 (W): N 123.400 123.400 121.885 1.515 RESID 80 (W): HA 4.160 4.160 4.122 0.038 RESID 80 (W): CA 62.368 62.368 62.006 0.362 RESID 80 (W): CB 29.969 29.969 29.439 0.530 RESID 80 (W): H 7.931 7.931 8.372 -0.441 RESID 81 (L): N 119.674 119.674 118.852 0.822 RESID 81 (L): HA 3.971 3.971 2.701 1.270 RESID 81 (L): CA 58.294 58.294 57.579 0.715 RESID 81 (L): CB 41.818 41.818 41.556 0.262 RESID 81 (L): H 8.814 8.814 8.257 0.557 RESID 82 (I): N 118.746 118.746 118.909 -0.163 RESID 82 (I): HA 3.861 3.861 3.836 0.025 RESID 82 (I): CA 62.734 62.734 64.111 -1.377 RESID 82 (I): CB 36.236 36.236 37.943 -1.707 RESID 82 (I): H 7.886 7.886 7.579 0.307 RESID 83 (K): N 124.819 124.819 118.734 6.085 RESID 83 (K): HA 3.911 3.911 4.090 -0.179 RESID 83 (K): CA 59.643 59.643 57.973 1.670 RESID 83 (K): CB 32.027 32.027 32.823 -0.796 RESID 83 (K): H 8.224 8.224 7.591 0.633 RESID 84 (E): N 115.404 115.404 117.795 -2.391 RESID 84 (E): HA 3.841 3.841 4.315 -0.474 RESID 84 (E): CA 55.582 55.582 54.885 0.697 RESID 84 (E): CB 29.459 29.459 28.413 1.046 RESID 84 (E): H 8.138 8.138 7.242 0.896 RESID 85 (K): N 111.563 111.563 118.632 -7.069 RESID 85 (K): HA 3.820 3.820 3.984 -0.164 RESID 85 (K): CA 57.890 57.890 57.083 0.807 RESID 85 (K): CB 28.005 28.005 30.442 -2.437 RESID 85 (K): H 7.719 7.719 7.711 0.008 RESID 86 (Y): N 116.916 116.916 117.641 -0.725 RESID 86 (Y): HA 4.137 4.137 4.395 -0.258 RESID 86 (Y): CA 61.228 61.228 58.638 2.590 RESID 86 (Y): CB 39.535 39.535 40.617 -1.082 RESID 86 (Y): H 8.521 8.521 7.969 0.552 RESID 87 (A): N 113.715 113.715 118.784 -5.069 RESID 87 (A): HA 4.738 4.738 4.351 0.387 RESID 87 (A): CA 49.121 49.121 50.548 -1.427 RESID 87 (A): CB 23.295 23.295 21.585 1.710 RESID 87 (A): H 6.959 6.959 7.514 -0.555 RESID 88 (D): N 119.344 119.344 118.775 0.569 RESID 88 (D): HA 4.544 4.544 4.956 -0.412 RESID 88 (D): CA 52.714 52.714 53.205 -0.491 RESID 88 (D): CB 41.845 41.845 43.751 -1.906 RESID 88 (D): H 7.870 7.870 8.674 -0.804 RESID 89 (K): N 125.312 125.312 125.830 -0.518 RESID 89 (K): HA 3.834 3.834 4.209 -0.375 RESID 89 (K): CA 59.409 59.409 59.459 -0.050 RESID 89 (K): CB 32.848 32.848 32.827 0.021 RESID 89 (K): H 8.467 8.467 8.721 -0.254 RESID 90 (L): N 119.899 119.899 120.613 -0.714 RESID 90 (L): HA 4.023 4.023 4.020 0.003 RESID 90 (L): CA 57.049 57.049 58.058 -1.009 RESID 90 (L): CB 41.099 41.099 41.693 -0.594 RESID 90 (L): H 8.076 8.076 8.043 0.033 RESID 91 (L): N 123.148 123.148 119.864 3.284 RESID 91 (L): HA 3.498 3.498 3.765 -0.267 RESID 91 (L): CA 56.971 56.971 57.716 -0.745 RESID 91 (L): CB 41.823 41.823 41.636 0.188 RESID 91 (L): H 7.120 7.120 7.489 -0.369 RESID 92 (I): N 116.780 116.780 118.722 -1.942 RESID 92 (I): HA 3.265 3.265 3.907 -0.642 RESID 92 (I): CA 65.178 65.178 65.505 -0.327 RESID 92 (I): CB 38.209 38.209 37.814 0.395 RESID 92 (I): H 7.384 7.384 7.749 -0.365 RESID 93 (A): N 117.061 117.061 122.468 -5.407 RESID 93 (A): HA 3.930 3.930 4.043 -0.113 RESID 93 (A): CA 54.839 54.839 55.522 -0.683 RESID 93 (A): CB 18.125 18.125 18.130 -0.005 RESID 93 (A): H 7.437 7.437 8.713 -1.276 RESID 94 (K): N 116.036 116.036 118.813 -2.777 RESID 94 (K): HA 3.803 3.803 3.498 0.305 RESID 94 (K): CA 56.945 56.945 58.445 -1.500 RESID 94 (K): CB 31.047 31.047 31.561 -0.514 RESID 94 (K): H 7.012 7.012 7.707 -0.695 RESID 95 (W): N 118.700 118.700 116.704 1.996 RESID 95 (W): HA 4.814 4.814 4.521 0.293 RESID 95 (W): CA 57.136 57.136 59.293 -2.157 RESID 95 (W): CB 28.171 28.171 29.031 -0.860 RESID 95 (W): H 7.611 7.611 7.483 0.128 RESID 96 (R): N 113.031 113.031 116.429 -3.398 RESID 96 (R): HA 4.233 4.233 4.229 0.004 RESID 96 (R): CA 56.234 56.234 58.115 -1.881 RESID 96 (R): CB 30.245 30.245 30.553 -0.308 RESID 96 (R): H 7.066 7.066 7.531 -0.465 RESID 97 (K): N 123.252 123.252 119.283 3.969 RESID 97 (K): HA 4.634 4.634 4.294 0.340 RESID 97 (K): CA 54.937 54.937 57.018 -2.081 RESID 97 (K): CB 34.166 34.166 32.773 1.393 RESID 97 (K): H 8.467 8.467 8.089 0.378 RESID 98 (T): N 119.993 119.993 114.692 5.301 RESID 98 (T): HA 4.224 4.224 4.419 -0.195 RESID 98 (T): CA 64.670 64.670 62.909 1.761 RESID 98 (T): CB 69.200 69.200 69.215 -0.015 RESID 98 (T): H 8.329 8.329 8.327 0.002 RESID 99 (G): N 116.645 116.645 113.745 2.900 RESID 99 (G): CA 45.047 45.047 45.058 -0.011 RESID 99 (G): H 9.273 9.273 8.761 0.512 RESID 100 (Y): N 120.784 120.784 119.230 1.554 RESID 100 (Y): HA 4.704 4.704 4.760 -0.056 RESID 100 (Y): CA 57.697 57.697 56.312 1.385 RESID 100 (Y): CB 39.413 39.413 37.369 2.044 RESID 100 (Y): H 8.457 8.457 8.075 0.382 RESID 101 (E): N 119.482 119.482 122.462 -2.980 RESID 101 (E): HA 4.601 4.601 4.582 0.019 RESID 101 (E): CA 61.207 61.207 56.663 4.545 RESID 101 (E): CB 29.648 29.648 30.605 -0.957 RESID 101 (E): H 9.836 9.836 8.580 1.256 RESID 102 (K): N 115.179 115.179 121.032 -5.853 RESID 102 (K): HA 4.295 4.295 4.694 -0.399 RESID 102 (K): CA 54.207 54.207 55.588 -1.381 RESID 102 (K): CB 32.489 32.489 32.778 -0.289 RESID 102 (K): H 8.291 8.291 7.951 0.340 RESID 103 (L): N 119.637 119.637 116.904 2.733 RESID 103 (L): HA 4.385 4.385 4.981 -0.596 RESID 103 (L): CA 56.549 56.549 53.837 2.712 RESID 103 (L): CB 43.864 43.864 44.391 -0.527 RESID 103 (L): H 7.642 7.642 7.653 -0.011 RESID 104 (C): N 129.651 129.651 116.601 13.050 RESID 104 (C): HA 4.498 4.498 5.146 -0.648 RESID 104 (C): CA 58.076 58.076 58.515 -0.439 RESID 104 (C): CB 32.301 32.301 28.145 4.156 RESID 104 (C): H 8.638 8.638 8.913 -0.275 RESID 105 (C): N 120.206 120.206 118.201 2.005 RESID 105 (C): HA 4.806 4.806 4.751 0.055 RESID 105 (C): CA 58.271 58.271 57.049 1.222 RESID 105 (C): CB 32.062 32.062 29.949 2.113 RESID 105 (C): H 8.158 8.158 7.965 0.193 RESID 106 (L): N 115.513 115.513 120.888 -5.375 RESID 106 (L): HA 4.054 4.054 4.206 -0.152 RESID 106 (L): CA 56.110 56.110 56.531 -0.421 RESID 106 (L): CB 41.227 41.227 42.264 -1.037 RESID 106 (L): H 8.466 8.466 8.139 0.327 RESID 107 (R): N 122.711 122.711 118.801 3.910 RESID 107 (R): HA 3.993 3.993 4.304 -0.311 RESID 107 (R): CA 58.311 58.311 56.351 1.960 RESID 107 (R): CB 28.965 28.965 29.573 -0.608 RESID 107 (R): H 8.131 8.131 8.144 -0.013 RESID 108 (C): N 119.055 119.055 117.984 1.071 RESID 108 (C): HA 4.101 4.101 4.734 -0.633 RESID 108 (C): CA 63.936 63.936 57.486 6.450 RESID 108 (C): CB 30.934 30.934 27.319 3.615 RESID 108 (C): H 8.010 8.010 7.903 0.107 RESID 109 (I): N 107.315 107.315 113.587 -6.272 RESID 109 (I): HA 4.684 4.684 4.459 0.225 RESID 109 (I): CA 60.483 60.483 61.067 -0.584 RESID 109 (I): CB 38.320 38.320 38.976 -0.656 RESID 109 (I): H 7.105 7.105 7.500 -0.395 RESID 110 (Q): N 122.468 122.468 121.146 1.322 RESID 110 (Q): HA 4.268 4.268 4.457 -0.189 RESID 110 (Q): CA 55.981 55.981 55.980 0.001 RESID 110 (Q): CB 29.656 29.656 28.268 1.388 RESID 110 (Q): H 7.156 7.156 8.270 -1.114 RESID 111 (K): N 124.650 124.650 123.880 0.770 RESID 111 (K): HA 4.246 4.246 4.348 -0.102 RESID 111 (K): CA 56.546 56.546 56.429 0.117 RESID 111 (K): CB 32.846 32.846 33.795 -0.949 RESID 111 (K): H 8.522 8.522 8.305 0.217 RESID 112 (N): N 120.972 120.972 115.767 5.205 RESID 112 (N): HA 4.778 4.778 4.446 0.332 RESID 112 (N): CA 52.902 52.902 54.578 -1.676 RESID 112 (N): CB 39.328 39.328 37.871 1.457 RESID 112 (N): H 8.360 8.360 8.535 -0.175 RESID 113 (E): N 121.710 121.710 121.375 0.335 RESID 113 (E): HA 4.248 4.248 4.478 -0.230 RESID 113 (E): CA 58.611 58.611 56.105 2.506 RESID 113 (E): CB 29.590 29.590 29.908 -0.318 RESID 113 (E): H 9.023 9.023 8.679 0.344 RESID 114 (T): N 112.186 112.186 115.294 -3.108 RESID 114 (T): HA 4.321 4.321 4.591 -0.270 RESID 114 (T): CA 63.161 63.161 60.663 2.498 RESID 114 (T): CB 69.481 69.481 70.107 -0.626 RESID 114 (T): H 8.112 8.112 7.782 0.330 RESID 115 (N): N 119.112 119.112 119.428 -0.316 RESID 115 (N): HA 4.829 4.829 4.858 -0.029 RESID 115 (N): CA 53.110 53.110 53.026 0.084 RESID 115 (N): CB 38.659 38.659 38.667 -0.008 RESID 115 (N): H 8.047 8.047 8.549 -0.502 RESID 116 (N): N 117.175 117.175 118.614 -1.439 RESID 116 (N): HA 4.615 4.615 4.929 -0.314 RESID 116 (N): CA 53.965 53.965 53.154 0.811 RESID 116 (N): CB 38.173 38.173 39.872 -1.699 RESID 116 (N): H 8.364 8.364 7.894 0.470 RESID 117 (G): N 107.294 107.294 110.477 -3.183 RESID 117 (G): CA 45.882 45.882 44.995 0.887 RESID 117 (G): H 8.264 8.264 8.242 0.022 RESID 118 (S): N 115.475 115.475 115.851 -0.376 RESID 118 (S): HA 4.586 4.586 4.718 -0.132 RESID 118 (S): CA 57.974 57.974 57.441 0.533 RESID 118 (S): CB 64.479 64.479 65.433 -0.954 RESID 118 (S): H 7.905 7.905 8.372 -0.467 RESID 119 (T): N 111.360 111.360 115.180 -3.820 RESID 119 (T): HA 4.450 4.450 4.647 -0.197 RESID 119 (T): CA 61.215 61.215 61.319 -0.103 RESID 119 (T): CB 70.569 70.569 70.722 -0.153 RESID 119 (T): H 8.044 8.044 8.198 -0.154 RESID 120 (C): N 122.708 122.708 120.889 1.819 RESID 120 (C): HA 4.255 4.255 4.725 -0.470 RESID 120 (C): CA 61.469 61.469 58.095 3.374 RESID 120 (C): CB 30.892 30.892 29.069 1.823 RESID 120 (C): H 8.045 8.045 8.533 -0.488 RESID 121 (I): N 132.463 132.463 123.919 8.544 RESID 121 (I): HA 4.025 4.025 3.861 0.164 RESID 121 (I): CA 63.353 63.353 63.064 0.289 RESID 121 (I): CB 38.222 38.222 37.714 0.508 RESID 121 (I): H 8.237 8.237 8.448 -0.211 RESID 122 (C): N 123.931 123.931 117.764 6.167 RESID 122 (C): HA 4.233 4.233 3.810 0.423 RESID 122 (C): CA 60.230 60.230 60.494 -0.264 RESID 122 (C): CB 30.602 30.602 25.855 4.747 RESID 122 (C): H 9.355 9.355 7.521 1.834 RESID 123 (R): N 119.561 119.561 121.052 -1.491 RESID 123 (R): HA 4.150 4.150 4.309 -0.159 RESID 123 (R): CA 53.177 53.177 58.553 -5.376 RESID 123 (R): CB 27.961 27.961 30.477 -2.516 RESID 123 (R): H 7.677 7.677 7.813 -0.136 RESID 124 (V): N 122.794 122.794 120.418 2.376 RESID 124 (V): HA 4.081 4.081 4.040 0.041 RESID 124 (V): CA 60.647 60.647 60.828 -0.181 RESID 124 (V): CB 32.857 32.857 31.331 1.526 RESID 124 (V): H 7.578 7.578 7.241 0.337 RESID 125 (P): HA 4.263 4.263 4.544 -0.281 RESID 125 (P): CA 63.268 63.268 62.376 0.892 RESID 125 (P): CB 32.379 32.379 32.887 -0.508 RESID 126 (R): N 128.350 128.350 119.226 9.124 RESID 126 (R): HA 3.912 3.912 4.092 -0.180 RESID 126 (R): CA 59.653 59.653 59.474 0.179 RESID 126 (R): CB 29.339 29.339 29.252 0.087 RESID 126 (R): H 9.534 9.534 8.753 0.781 RESID 127 (A): N 119.169 119.169 122.226 -3.057 RESID 127 (A): HA 4.192 4.192 4.123 0.069 RESID 127 (A): CA 55.227 55.227 55.176 0.051 RESID 127 (A): CB 18.363 18.363 18.063 0.300 RESID 127 (A): H 9.263 9.263 8.359 0.904 RESID 128 (Q): N 117.345 117.345 118.149 -0.804 RESID 128 (Q): HA 4.209 4.209 4.102 0.107 RESID 128 (Q): CA 58.506 58.506 58.870 -0.363 RESID 128 (Q): CB 28.220 28.220 28.293 -0.073 RESID 128 (Q): H 7.448 7.448 8.422 -0.974 RESID 129 (L): N 120.561 120.561 120.586 -0.025 RESID 129 (L): HA 4.088 4.088 3.944 0.144 RESID 129 (L): CA 57.952 57.952 58.001 -0.049 RESID 129 (L): CB 41.817 41.817 41.843 -0.026 RESID 129 (L): H 7.622 7.622 7.554 0.068 RESID 130 (E): N 119.122 119.122 118.816 0.306 RESID 130 (E): HA 3.956 3.956 3.949 0.007 RESID 130 (E): CA 59.353 59.353 59.958 -0.605 RESID 130 (E): CB 29.337 29.337 29.221 0.116 RESID 130 (E): H 8.656 8.656 8.766 -0.110 RESID 131 (E): N 121.469 121.469 118.835 2.634 RESID 131 (E): HA 4.163 4.163 4.001 0.162 RESID 131 (E): CA 59.288 59.288 59.785 -0.497 RESID 131 (E): CB 29.422 29.422 29.399 0.023 RESID 131 (E): H 7.922 7.922 7.854 0.068 RESID 132 (E): N 119.241 119.241 119.417 -0.176 RESID 132 (E): HA 3.998 3.998 4.031 -0.033 RESID 132 (E): CA 59.327 59.327 59.174 0.153 RESID 132 (E): CB 29.421 29.421 29.311 0.110 RESID 132 (E): H 8.099 8.099 7.575 0.524 RESID 133 (A): N 121.302 121.302 121.783 -0.481 RESID 133 (A): HA 4.053 4.053 4.082 -0.029 RESID 133 (A): CA 54.973 54.973 55.057 -0.084 RESID 133 (A): CB 18.154 18.154 18.360 -0.206 RESID 133 (A): H 7.795 7.795 7.601 0.194 RESID 134 (R): N 118.757 118.757 118.412 0.345 RESID 134 (R): HA 4.143 4.143 4.097 0.046 RESID 134 (R): CA 59.438 59.438 58.648 0.790 RESID 134 (R): CB 30.148 30.148 29.961 0.187 RESID 134 (R): H 8.145 8.145 8.125 0.020 RESID 135 (K): N 119.496 119.496 119.238 0.258 RESID 135 (K): HA 4.073 4.073 4.205 -0.132 RESID 135 (K): CA 59.327 59.327 58.555 0.772 RESID 135 (K): CB 32.539 32.539 32.677 -0.138 RESID 135 (K): H 8.036 8.036 7.686 0.350 RESID 136 (K): N 116.645 116.645 117.941 -1.296 RESID 136 (K): HA 4.362 4.362 4.449 -0.087 RESID 136 (K): CA 56.575 56.575 55.396 1.179 RESID 136 (K): CB 33.629 33.629 32.164 1.465 RESID 136 (K): H 7.682 7.682 7.594 0.088 RESID 137 (G): N 109.349 109.349 109.077 0.272 RESID 137 (G): CA 46.358 46.358 46.240 0.118 RESID 137 (G): H 8.064 8.064 7.889 0.175 RESID 138 (T): N 112.870 112.870 113.689 -0.819 RESID 138 (T): HA 4.735 4.735 4.661 0.074 RESID 138 (T): CA 59.308 59.308 60.606 -1.298 RESID 138 (T): CB 70.755 70.755 70.807 -0.052 RESID 138 (T): H 8.111 8.111 8.041 0.070 RESID 139 (Q): N 118.177 118.177 119.834 -1.657 RESID 139 (Q): HA 4.609 4.609 4.588 0.021 RESID 139 (Q): CA 54.435 54.435 55.165 -0.730 RESID 139 (Q): CB 30.777 30.777 31.392 -0.615 RESID 139 (Q): H 8.227 8.227 8.292 -0.065 RESID 140 (V): N 123.601 123.601 120.827 2.774 RESID 140 (V): HA 3.790 3.790 4.532 -0.742 RESID 140 (V): CA 63.934 63.934 61.100 2.834 RESID 140 (V): CB 32.154 32.154 33.839 -1.685 RESID 140 (V): H 8.839 8.839 8.624 0.215 RESID 141 (S): HA 4.524 4.524 4.733 -0.209 RESID 141 (S): CA 57.841 57.841 58.062 -0.221 RESID 141 (S): CB 64.174 64.174 63.650 0.524 RESID 142 (F): N 123.726 123.726 127.071 -3.345 RESID 142 (F): HA 4.458 4.458 4.983 -0.525 RESID 142 (F): CA 58.673 58.673 58.039 0.634 RESID 142 (F): CB 40.055 40.055 41.409 -1.354 RESID 142 (F): H 7.534 7.534 8.467 -0.933 RESID 143 (H): N 126.548 126.548 118.489 8.059 RESID 143 (H): HA 4.336 4.336 4.463 -0.127 RESID 143 (H): CA 56.837 56.837 56.497 0.340 RESID 143 (H): CB 31.949 31.949 32.421 -0.472 RESID 143 (H): H 8.308 8.308 7.317 0.991 RESID 144 (Q): N 115.094 115.094 116.115 -1.021 RESID 144 (Q): HA 4.433 4.433 4.521 -0.088 RESID 144 (Q): CA 54.210 54.210 53.416 0.794 RESID 144 (Q): CB 32.925 32.925 31.907 1.018 RESID 144 (Q): H 7.203 7.203 6.970 0.233 RESID 145 (C): N 123.088 123.088 118.776 4.312 RESID 145 (C): HA 4.961 4.961 4.935 0.026 RESID 145 (C): CA 57.978 57.978 57.015 0.963 RESID 145 (C): CB 33.555 33.555 29.914 3.641 RESID 145 (C): H 8.668 8.668 8.672 -0.004 RESID 146 (V): N 113.265 113.265 121.425 -8.160 RESID 146 (V): HA 4.238 4.238 4.175 0.063 RESID 146 (V): CA 64.001 64.001 65.281 -1.280 RESID 146 (V): CB 32.157 32.157 32.185 -0.028 RESID 146 (V): H 8.198 8.198 8.487 -0.289 RESID 147 (H): N 120.556 120.556 118.567 1.989 RESID 147 (H): HA 4.604 4.604 4.375 0.229 RESID 147 (H): CA 58.708 58.708 58.773 -0.065 RESID 147 (H): CB 32.204 32.204 29.276 2.929 RESID 147 (H): H 7.151 7.151 8.326 -1.175 RESID 148 (C): N 112.110 112.110 112.110 0.000 RESID 148 (C): HA 4.889 4.889 4.845 0.044 RESID 148 (C): CA 57.952 57.952 55.524 2.428 RESID 148 (C): CB 32.956 32.956 30.283 2.673 RESID 148 (C): H 7.413 7.413 7.279 0.134 RESID 149 (G): N 112.797 112.797 108.218 4.579 RESID 149 (G): CA 45.327 45.327 44.352 0.975 RESID 149 (G): H 6.949 6.949 8.313 -1.364 RESID 150 (C): N 127.277 127.277 120.229 7.048 RESID 150 (C): HA 3.932 3.932 4.569 -0.637 RESID 150 (C): CA 61.362 61.362 57.037 4.325 RESID 150 (C): CB 30.632 30.632 29.782 0.850 RESID 150 (C): H 8.240 8.240 7.144 1.096 RESID 151 (R): N 125.476 125.476 126.812 -1.336 RESID 151 (R): HA 4.775 4.775 4.398 0.377 RESID 151 (R): CA 56.164 56.164 55.056 1.108 RESID 151 (R): CB 30.354 30.354 29.174 1.180 RESID 151 (R): H 8.492 8.492 8.606 -0.114 RESID 152 (G): N 117.275 117.275 108.394 8.881 RESID 152 (G): CA 45.523 45.523 45.306 0.217 RESID 152 (G): H 9.812 9.812 7.689 2.123 RESID 153 (C): N 126.187 126.187 118.726 7.461 RESID 153 (C): HA 4.842 4.842 4.810 0.032 RESID 153 (C): CA 57.130 57.130 55.772 1.358 RESID 153 (C): CB 31.368 31.368 27.974 3.394 RESID 153 (C): H 8.930 8.930 8.184 0.746 RESID 154 (A): N 125.869 125.869 126.418 -0.549 RESID 154 (A): HA 4.159 4.159 4.944 -0.785 RESID 154 (A): CA 53.187 53.187 51.456 1.731 RESID 154 (A): CB 18.937 18.937 21.278 -2.341 RESID 154 (A): H 8.616 8.616 8.362 0.254 RESID 155 (S): N 116.724 116.724 117.695 -0.971 RESID 155 (S): HA 4.283 4.283 4.392 -0.109 RESID 155 (S): CA 60.136 60.136 59.971 0.165 RESID 155 (S): CB 63.575 63.575 63.771 -0.196 RESID 155 (S): H 9.358 9.358 8.859 0.499 RESID 156 (T): N 111.893 111.893 116.739 -4.846 RESID 156 (T): HA 4.358 4.358 4.154 0.203 RESID 156 (T): CA 61.264 61.264 64.576 -3.312 RESID 156 (T): CB 69.999 69.999 69.171 0.828 RESID 156 (T): H 7.638 7.638 8.244 -0.606 N HA C CA CB H RESID 1 (S): 0.687 0.080 ----- 0.420 -0.992 0.119 RESID 2 (P): ----- -0.064 ----- 0.415 -0.138 ----- RESID 3 (R): 2.540 -0.265 ----- 0.310 -1.123 0.071 RESID 4 (I): -3.347 -0.079 ----- -0.344 0.632 -0.348 RESID 5 (K): 4.514 -0.224 ----- 0.624 -0.792 0.714 RESID 6 (T): 1.250 -0.037 ----- -0.441 0.976 -0.015 RESID 7 (R): 2.275 0.313 ----- -0.734 0.345 0.219 RESID 8 (R): 0.527 -0.151 ----- 0.396 -0.336 0.035 RESID 9 (S): 2.325 -0.188 ----- -0.492 0.032 -0.065 RESID 10 (K): 1.824 -0.055 ----- 0.024 -0.779 0.611 RESID 11 (P): ----- -0.052 ----- 0.194 0.129 ----- RESID 12 (A): 3.714 0.145 ----- -1.085 1.603 0.086 RESID 13 (P): ----- -0.227 ----- 0.445 0.112 ----- RESID 14 (D): -0.809 0.083 ----- -1.276 0.650 -0.527 RESID 15 (G): 5.358 ----- ----- -1.537 ----- 0.228 RESID 16 (F): 0.474 -0.106 ----- 1.207 0.609 -0.189 RESID 17 (E): -3.688 -0.056 ----- -0.298 -0.687 1.068 RESID 18 (K): -1.454 0.097 ----- -0.290 -0.004 -0.536 RESID 19 (I): -0.240 0.016 ----- 1.165 0.875 -0.474 RESID 20 (K): 1.855 -0.175 ----- 1.127 -0.260 0.179 RESID 21 (P): ----- -0.304 ----- 1.794 -0.714 ----- RESID 22 (T): -0.669 -0.209 ----- -0.068 0.540 -1.041 RESID 23 (L): -0.087 0.402 ----- 0.958 -1.238 0.491 RESID 24 (T): 5.606 0.166 ----- -0.080 0.187 1.679 RESID 25 (D): 1.369 0.152 ----- 0.940 -0.405 0.049 RESID 26 (F): -1.835 0.296 ----- 0.773 0.598 -0.044 RESID 27 (E): 1.637 0.037 ----- 0.426 0.602 0.105 RESID 28 (I): 2.398 -0.168 ----- 0.586 -0.092 0.910 RESID 29 (Q): -1.219 0.046 ----- 1.066 1.440 0.530 RESID 30 (L): 1.270 -0.103 ----- 0.572 0.278 -0.094 RESID 31 (R): 1.822 0.087 ----- 0.047 0.653 0.361 RESID 32 (D): -0.585 0.064 ----- -0.208 -0.429 0.699 RESID 33 (A): -0.674 0.382 ----- -1.027 0.400 0.507 RESID 34 (Q): -2.700 0.208 ----- -2.409 1.057 -0.266 RESID 35 (K): 2.278 -0.062 ----- -0.660 0.115 -0.196 RESID 36 (D): 0.308 0.236 ----- -1.747 0.330 -0.101 RESID 37 (K): 4.240 0.355 ----- -1.081 0.026 0.710 RESID 38 (S): 3.373 0.298 ----- 0.171 0.488 0.603 RESID 39 (S): 1.898 -0.149 ----- 1.463 -0.136 0.064 RESID 40 (K): -3.309 0.316 ----- -0.204 0.896 -0.511 RESID 41 (L): -0.385 -0.171 ----- -0.789 -0.817 -0.253 RESID 42 (A): 1.026 -0.327 ----- 1.141 -0.847 -0.030 RESID 43 (A): 0.188 -0.232 ----- 0.313 0.835 -0.134 RESID 44 (K): -0.059 -0.097 ----- -0.350 -0.058 0.176 RESID 45 (S): 0.433 -0.084 ----- -1.212 0.165 -0.186 RESID 46 (N): 1.037 0.231 ----- -1.568 -0.150 -0.040 RESID 47 (E): 1.142 0.263 ----- -0.045 -0.073 -0.143 RESID 48 (Q): 0.072 0.027 ----- 0.244 0.653 0.100 RESID 49 (L): -0.221 0.279 ----- -0.484 -0.512 -0.463 RESID 50 (W): 1.328 0.027 ----- 0.895 0.979 0.570 RESID 51 (E): 0.712 0.046 ----- 0.774 0.356 0.420 RESID 52 (I): -1.112 -0.048 ----- 0.204 0.347 0.169 RESID 53 (M): 0.887 0.323 ----- -0.394 -0.135 0.784 RESID 54 (Q): 1.459 0.327 ----- 0.634 -1.094 0.412 RESID 55 (L): 3.092 0.147 ----- 0.825 0.817 0.208 RESID 56 (H): 0.277 0.108 ----- 0.260 0.749 0.609 RESID 57 (H): 1.775 -0.248 ----- 1.886 -1.416 0.304 RESID 58 (Q): 0.325 -0.004 ----- 0.416 0.520 0.980 RESID 59 (R): 2.048 -0.279 ----- 1.632 ----- 0.359 RESID 60 (S): -0.473 0.236 ----- 3.048 0.295 -0.639 RESID 61 (R): 2.017 0.144 ----- -0.860 -1.073 0.857 RESID 62 (Y): 3.361 0.390 ----- -1.002 -0.311 0.329 RESID 63 (I): 0.735 -0.257 ----- 0.010 -0.200 -0.832 RESID 64 (Y): -0.976 0.327 ----- -1.064 1.260 -0.018 RESID 65 (T): -0.392 -0.466 ----- -1.272 -0.013 0.091 RESID 66 (L): 1.669 -0.515 ----- 0.378 2.134 0.614 RESID 67 (Y): -4.249 0.279 ----- -0.649 0.949 -0.274 RESID 68 (Y): -2.808 -0.527 ----- 1.694 -0.757 0.037 RESID 69 (K): -4.326 -0.031 ----- 0.167 -1.731 -0.425 RESID 70 (R): -4.574 0.131 ----- -1.165 0.280 -0.043 RESID 71 (K): -0.303 0.233 ----- 0.179 -1.097 -0.989 RESID 72 (A): -3.291 -0.063 ----- 0.603 1.758 0.871 RESID 73 (I): -9.520 ----- ----- ----- 1.154 -0.211 RESID 74 (S): -0.078 -0.379 ----- 0.399 0.644 0.417 RESID 75 (K): -5.016 -0.402 ----- -0.049 -0.155 -0.099 RESID 76 (D): -3.961 0.042 ----- -0.062 -0.015 0.409 RESID 77 (L): 0.295 0.059 ----- 0.040 ----- 0.585 RESID 78 (Y): 1.552 -0.194 ----- 2.197 0.632 -0.088 RESID 79 (D): -2.605 0.024 ----- 0.086 -0.643 0.538 RESID 80 (W): 1.515 0.038 ----- 0.362 0.530 -0.441 RESID 81 (L): 0.822 1.270 ----- 0.715 0.262 0.557 RESID 82 (I): -0.163 0.025 ----- -1.377 -1.707 0.307 RESID 83 (K): 6.085 -0.179 ----- 1.670 -0.796 0.633 RESID 84 (E): -2.391 -0.474 ----- 0.697 1.046 0.896 RESID 85 (K): -7.069 -0.164 ----- 0.807 -2.437 0.008 RESID 86 (Y): -0.725 -0.258 ----- 2.590 -1.082 0.552 RESID 87 (A): -5.069 0.387 ----- -1.427 1.710 -0.555 RESID 88 (D): 0.569 -0.412 ----- -0.491 -1.906 -0.804 RESID 89 (K): -0.518 -0.375 ----- -0.050 0.021 -0.254 RESID 90 (L): -0.714 0.003 ----- -1.009 -0.594 0.033 RESID 91 (L): 3.284 -0.267 ----- -0.745 0.188 -0.369 RESID 92 (I): -1.942 -0.642 ----- -0.327 0.395 -0.365 RESID 93 (A): -5.407 -0.113 ----- -0.683 -0.005 -1.276 RESID 94 (K): -2.777 0.305 ----- -1.500 -0.514 -0.695 RESID 95 (W): 1.996 0.293 ----- -2.157 -0.860 0.128 RESID 96 (R): -3.398 0.004 ----- -1.881 -0.308 -0.465 RESID 97 (K): 3.969 0.340 ----- -2.081 1.393 0.378 RESID 98 (T): 5.301 -0.195 ----- 1.761 -0.015 0.002 RESID 99 (G): 2.900 ----- ----- -0.011 ----- 0.512 RESID 100 (Y): 1.554 -0.056 ----- 1.385 2.044 0.382 RESID 101 (E): -2.980 0.019 ----- 4.545 -0.957 1.256 RESID 102 (K): -5.853 -0.399 ----- -1.381 -0.289 0.340 RESID 103 (L): 2.733 -0.596 ----- 2.712 -0.527 -0.011 RESID 104 (C): 13.050 -0.648 ----- -0.439 4.156 -0.275 RESID 105 (C): 2.005 0.055 ----- 1.222 2.113 0.193 RESID 106 (L): -5.375 -0.152 ----- -0.421 -1.037 0.327 RESID 107 (R): 3.910 -0.311 ----- 1.960 -0.608 -0.013 RESID 108 (C): 1.071 -0.633 ----- 6.450 3.615 0.107 RESID 109 (I): -6.272 0.225 ----- -0.584 -0.656 -0.395 RESID 110 (Q): 1.322 -0.189 ----- 0.001 1.388 -1.114 RESID 111 (K): 0.770 -0.102 ----- 0.117 -0.949 0.217 RESID 112 (N): 5.205 0.332 ----- -1.676 1.457 -0.175 RESID 113 (E): 0.335 -0.230 ----- 2.506 -0.318 0.344 RESID 114 (T): -3.108 -0.270 ----- 2.498 -0.626 0.330 RESID 115 (N): -0.316 -0.029 ----- 0.084 -0.008 -0.502 RESID 116 (N): -1.439 -0.314 ----- 0.811 -1.699 0.470 RESID 117 (G): -3.183 ----- ----- 0.887 ----- 0.022 RESID 118 (S): -0.376 -0.132 ----- 0.533 -0.954 -0.467 RESID 119 (T): -3.820 -0.197 ----- -0.103 -0.153 -0.154 RESID 120 (C): 1.819 -0.470 ----- 3.374 1.823 -0.488 RESID 121 (I): 8.544 0.164 ----- 0.289 0.508 -0.211 RESID 122 (C): 6.167 0.423 ----- -0.264 4.747 1.834 RESID 123 (R): -1.491 -0.159 ----- -5.376 -2.516 -0.136 RESID 124 (V): 2.376 0.041 ----- -0.181 1.526 0.337 RESID 125 (P): ----- -0.281 ----- 0.892 -0.508 ----- RESID 126 (R): 9.124 -0.180 ----- 0.179 0.087 0.781 RESID 127 (A): -3.057 0.069 ----- 0.051 0.300 0.904 RESID 128 (Q): -0.804 0.107 ----- -0.363 -0.073 -0.974 RESID 129 (L): -0.025 0.144 ----- -0.049 -0.026 0.068 RESID 130 (E): 0.306 0.007 ----- -0.605 0.116 -0.110 RESID 131 (E): 2.634 0.162 ----- -0.497 0.023 0.068 RESID 132 (E): -0.176 -0.033 ----- 0.153 0.110 0.524 RESID 133 (A): -0.481 -0.029 ----- -0.084 -0.206 0.194 RESID 134 (R): 0.345 0.046 ----- 0.790 0.187 0.020 RESID 135 (K): 0.258 -0.132 ----- 0.772 -0.138 0.350 RESID 136 (K): -1.296 -0.087 ----- 1.179 1.465 0.088 RESID 137 (G): 0.272 ----- ----- 0.118 ----- 0.175 RESID 138 (T): -0.819 0.074 ----- -1.298 -0.052 0.070 RESID 139 (Q): -1.657 0.021 ----- -0.730 -0.615 -0.065 RESID 140 (V): 2.774 -0.742 ----- 2.834 -1.685 0.215 RESID 141 (S): ----- -0.209 ----- -0.221 0.524 ----- RESID 142 (F): -3.345 -0.525 ----- 0.634 -1.354 -0.933 RESID 143 (H): 8.059 -0.127 ----- 0.340 -0.472 0.991 RESID 144 (Q): -1.021 -0.088 ----- 0.794 1.018 0.233 RESID 145 (C): 4.312 0.026 ----- 0.963 3.641 -0.004 RESID 146 (V): -8.160 0.063 ----- -1.280 -0.028 -0.289 RESID 147 (H): 1.989 0.229 ----- -0.065 2.929 -1.175 RESID 148 (C): 0.000 0.044 ----- 2.428 2.673 0.134 RESID 149 (G): 4.579 ----- ----- 0.975 ----- -1.364 RESID 150 (C): 7.048 -0.637 ----- 4.325 0.850 1.096 RESID 151 (R): -1.336 0.377 ----- 1.108 1.180 -0.114 RESID 152 (G): 8.881 ----- ----- 0.217 ----- 2.123 RESID 153 (C): 7.461 0.032 ----- 1.358 3.394 0.746 RESID 154 (A): -0.549 -0.785 ----- 1.731 -2.341 0.254 RESID 155 (S): -0.971 -0.109 ----- 0.165 -0.196 0.499 RESID 156 (T): -4.846 0.203 ----- -3.312 0.828 -0.606 DATA CS_STAT_INFO N RMS: 3.411 ppm Count: 150 Average Difference: -0.376 +/- 3.401 ppm DATA CS_STAT_INFO HA RMS: 0.325 ppm Count: 163 Average Difference: 0.028 +/- 0.325 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.403 ppm Count: 156 Average Difference: -0.222 +/- 1.390 ppm DATA CS_STAT_INFO CB RMS: 1.198 ppm Count: 148 Average Difference: -0.189 +/- 1.187 ppm DATA CS_STAT_INFO HN RMS: 0.570 ppm Count: 150 Average Difference: -0.103 +/- 0.563 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 0 (G): CA 43.750 43.750 45.109 -1.359 RESID 1 (S): N 117.201 117.201 117.524 -0.323 RESID 1 (S): HA 4.809 4.809 4.838 -0.029 RESID 1 (S): CA 56.525 56.525 56.151 0.374 RESID 1 (S): CB 63.385 63.385 64.719 -1.334 RESID 1 (S): H 8.381 8.381 8.393 -0.012 RESID 2 (P): HA 4.468 4.468 4.492 -0.024 RESID 2 (P): CA 63.292 63.292 63.309 -0.017 RESID 2 (P): CB 32.174 32.174 32.278 -0.104 RESID 3 (R): N 121.649 121.649 124.662 -3.013 RESID 3 (R): HA 4.324 4.324 4.685 -0.361 RESID 3 (R): CA 56.226 56.226 55.790 0.436 RESID 3 (R): CB 30.732 30.732 30.322 0.410 RESID 3 (R): H 8.428 8.428 8.781 -0.353 RESID 4 (I): N 122.500 122.500 120.902 1.598 RESID 4 (I): HA 4.181 4.181 4.491 -0.310 RESID 4 (I): CA 60.943 60.943 60.336 0.607 RESID 4 (I): CB 38.751 38.751 40.081 -1.330 RESID 4 (I): H 8.165 8.165 7.800 0.365 RESID 5 (K): N 126.237 126.237 123.325 2.912 RESID 5 (K): HA 4.402 4.402 4.838 -0.436 RESID 5 (K): CA 56.422 56.422 55.611 0.811 RESID 5 (K): CB 33.130 33.130 33.699 -0.569 RESID 5 (K): H 8.500 8.500 8.331 0.169 RESID 6 (T): N 116.495 116.495 114.891 1.604 RESID 6 (T): HA 4.323 4.323 4.575 -0.252 RESID 6 (T): CA 61.918 61.918 61.527 0.391 RESID 6 (T): CB 69.963 69.963 70.107 -0.144 RESID 6 (T): H 8.194 8.194 8.306 -0.112 RESID 7 (R): N 124.128 124.128 122.473 1.655 RESID 7 (R): HA 4.396 4.396 4.607 -0.211 RESID 7 (R): CA 56.128 56.128 55.952 0.176 RESID 7 (R): CB 30.953 30.953 30.376 0.577 RESID 7 (R): H 8.458 8.458 8.662 -0.204 RESID 8 (R): N 123.384 123.384 120.802 2.582 RESID 8 (R): HA 4.424 4.424 4.394 0.030 RESID 8 (R): CA 56.011 56.011 56.192 -0.181 RESID 8 (R): CB 31.058 31.058 31.109 -0.051 RESID 8 (R): H 8.526 8.526 8.528 -0.002 RESID 9 (S): N 118.446 118.446 115.316 3.130 RESID 9 (S): HA 4.473 4.473 4.558 -0.085 RESID 9 (S): CA 58.568 58.568 57.493 1.075 RESID 9 (S): CB 63.986 63.986 64.094 -0.108 RESID 9 (S): H 8.450 8.450 8.131 0.319 RESID 10 (K): N 124.117 124.117 121.056 3.061 RESID 10 (K): HA 4.673 4.673 4.739 -0.066 RESID 10 (K): CA 54.412 54.412 53.721 0.691 RESID 10 (K): CB 32.693 32.693 32.321 0.372 RESID 10 (K): H 8.426 8.426 8.313 0.113 RESID 11 (P): HA 4.360 4.360 4.351 0.009 RESID 11 (P): CA 62.861 62.861 62.880 -0.019 RESID 11 (P): CB 32.106 32.106 31.821 0.285 RESID 12 (A): N 124.420 124.420 120.453 3.967 RESID 12 (A): HA 2.889 2.889 2.627 0.262 RESID 12 (A): CA 49.735 49.735 50.762 -1.027 RESID 12 (A): CB 18.066 18.066 16.512 1.554 RESID 12 (A): H 7.890 7.890 7.708 0.182 RESID 13 (P): HA 4.207 4.207 4.459 -0.252 RESID 13 (P): CA 62.111 62.111 61.626 0.485 RESID 13 (P): CB 32.582 32.582 32.462 0.120 RESID 14 (D): N 119.535 119.535 120.102 -0.567 RESID 14 (D): HA 4.379 4.379 4.269 0.110 RESID 14 (D): CA 56.427 56.427 57.185 -0.758 RESID 14 (D): CB 41.177 41.177 40.428 0.749 RESID 14 (D): H 8.206 8.206 8.771 -0.565 RESID 15 (G): N 113.273 113.273 108.174 5.099 RESID 15 (G): CA 45.146 45.146 46.730 -1.583 RESID 15 (G): H 8.723 8.723 8.362 0.361 RESID 16 (F): N 123.113 123.113 122.623 0.490 RESID 16 (F): HA 4.125 4.125 4.236 -0.111 RESID 16 (F): CA 60.715 60.715 59.495 1.220 RESID 16 (F): CB 39.639 39.639 39.077 0.562 RESID 16 (F): H 8.127 8.127 8.264 -0.137 RESID 17 (E): N 115.695 115.695 119.437 -3.742 RESID 17 (E): HA 3.768 3.768 3.809 -0.041 RESID 17 (E): CA 59.234 59.234 59.381 -0.147 RESID 17 (E): CB 28.495 28.495 29.340 -0.845 RESID 17 (E): H 9.088 9.088 8.153 0.935 RESID 18 (K): N 115.887 115.887 117.329 -1.442 RESID 18 (K): HA 4.165 4.165 4.060 0.105 RESID 18 (K): CA 58.249 58.249 58.700 -0.451 RESID 18 (K): CB 32.725 32.725 32.886 -0.162 RESID 18 (K): H 7.285 7.285 7.762 -0.477 RESID 19 (I): N 110.277 110.277 110.858 -0.581 RESID 19 (I): HA 4.722 4.722 4.676 0.046 RESID 19 (I): CA 61.093 61.093 59.926 1.167 RESID 19 (I): CB 39.139 39.139 38.166 0.973 RESID 19 (I): H 7.031 7.031 7.501 -0.470 RESID 20 (K): N 124.540 124.540 122.534 2.006 RESID 20 (K): HA 3.603 3.603 3.792 -0.189 RESID 20 (K): CA 60.917 60.917 60.395 0.522 RESID 20 (K): CB 30.210 30.210 30.736 -0.526 RESID 20 (K): H 7.666 7.666 7.496 0.170 RESID 21 (P): HA 4.292 4.292 4.539 -0.247 RESID 21 (P): CA 66.990 66.990 65.338 1.652 RESID 21 (P): CB 30.779 30.779 31.565 -0.786 RESID 22 (T): N 114.917 114.917 115.100 -0.183 RESID 22 (T): HA 3.866 3.866 4.065 -0.199 RESID 22 (T): CA 66.575 66.575 66.340 0.235 RESID 22 (T): CB 68.731 68.731 68.567 0.164 RESID 22 (T): H 7.331 7.331 8.186 -0.855 RESID 23 (L): N 120.152 120.152 120.374 -0.222 RESID 23 (L): HA 4.397 4.397 3.958 0.439 RESID 23 (L): CA 58.740 58.740 57.775 0.965 RESID 23 (L): CB 40.489 40.489 41.901 -1.411 RESID 23 (L): H 7.991 7.991 7.497 0.494 RESID 24 (T): N 119.365 119.365 113.940 5.425 RESID 24 (T): HA 4.095 4.095 3.954 0.141 RESID 24 (T): CA 66.834 66.834 66.334 0.500 RESID 24 (T): CB 68.614 68.614 68.037 0.577 RESID 24 (T): H 9.175 9.175 7.596 1.579 RESID 25 (D): N 122.865 122.865 121.087 1.778 RESID 25 (D): HA 4.483 4.483 4.363 0.120 RESID 25 (D): CA 58.158 58.158 57.493 0.665 RESID 25 (D): CB 40.329 40.329 40.558 -0.229 RESID 25 (D): H 7.714 7.714 7.615 0.099 RESID 26 (F): N 116.182 116.182 118.385 -2.203 RESID 26 (F): HA 4.457 4.457 4.172 0.285 RESID 26 (F): CA 62.531 62.531 61.796 0.735 RESID 26 (F): CB 39.468 39.468 38.786 0.681 RESID 26 (F): H 7.816 7.816 7.873 -0.057 RESID 27 (E): N 120.107 120.107 118.430 1.677 RESID 27 (E): HA 4.113 4.113 4.076 0.037 RESID 27 (E): CA 59.852 59.852 59.529 0.324 RESID 27 (E): CB 29.692 29.692 29.067 0.625 RESID 27 (E): H 8.068 8.068 7.943 0.125 RESID 28 (I): N 121.494 121.494 118.851 2.643 RESID 28 (I): HA 3.718 3.718 3.886 -0.168 RESID 28 (I): CA 65.002 65.002 64.647 0.355 RESID 28 (I): CB 38.023 38.023 38.424 -0.401 RESID 28 (I): H 8.531 8.531 7.645 0.886 RESID 29 (Q): N 118.941 118.941 120.155 -1.214 RESID 29 (Q): HA 4.180 4.180 4.065 0.115 RESID 29 (Q): CA 59.507 59.507 59.139 0.368 RESID 29 (Q): CB 29.783 29.783 28.620 1.163 RESID 29 (Q): H 8.117 8.117 7.580 0.537 RESID 30 (L): N 121.724 121.724 120.296 1.428 RESID 30 (L): HA 4.032 4.032 4.136 -0.104 RESID 30 (L): CA 58.333 58.333 57.829 0.504 RESID 30 (L): CB 42.339 42.339 42.151 0.188 RESID 30 (L): H 8.677 8.677 8.753 -0.076 RESID 31 (R): N 120.629 120.629 118.258 2.371 RESID 31 (R): HA 4.105 4.105 4.115 -0.010 RESID 31 (R): CA 59.340 59.340 58.840 0.500 RESID 31 (R): CB 30.044 30.044 29.386 0.658 RESID 31 (R): H 8.227 8.227 7.840 0.387 RESID 32 (D): N 120.233 120.233 120.952 -0.719 RESID 32 (D): HA 4.484 4.484 4.419 0.065 RESID 32 (D): CA 57.199 57.199 57.984 -0.785 RESID 32 (D): CB 40.202 40.202 40.469 -0.267 RESID 32 (D): H 8.407 8.407 7.725 0.682 RESID 33 (A): N 121.939 121.939 122.174 -0.235 RESID 33 (A): HA 4.321 4.321 4.041 0.280 RESID 33 (A): CA 54.207 54.207 55.200 -0.993 RESID 33 (A): CB 18.738 18.738 18.306 0.432 RESID 33 (A): H 8.057 8.057 7.629 0.428 RESID 34 (Q): N 114.736 114.736 117.734 -2.998 RESID 34 (Q): HA 4.248 4.248 3.990 0.258 RESID 34 (Q): CA 56.567 56.567 58.968 -2.401 RESID 34 (Q): CB 29.743 29.743 28.770 0.973 RESID 34 (Q): H 7.746 7.746 7.911 -0.165 RESID 35 (K): N 120.534 120.534 118.438 2.096 RESID 35 (K): HA 4.232 4.232 4.276 -0.044 RESID 35 (K): CA 57.427 57.427 58.295 -0.868 RESID 35 (K): CB 32.887 32.887 32.795 0.092 RESID 35 (K): H 7.570 7.570 7.494 0.076 RESID 36 (D): N 120.943 120.943 120.293 0.650 RESID 36 (D): HA 4.595 4.595 4.344 0.251 RESID 36 (D): CA 54.983 54.983 56.804 -1.821 RESID 36 (D): CB 41.129 41.129 40.527 0.602 RESID 36 (D): H 8.375 8.375 8.591 -0.216 RESID 37 (K): N 122.598 122.598 117.182 5.416 RESID 37 (K): HA 4.365 4.365 3.970 0.395 RESID 37 (K): CA 56.725 56.725 57.335 -0.610 RESID 37 (K): CB 32.823 32.823 32.893 -0.070 RESID 37 (K): H 8.446 8.446 7.721 0.725 RESID 38 (S): N 115.849 115.849 112.366 3.483 RESID 38 (S): HA 4.423 4.423 4.168 0.255 RESID 38 (S): CA 59.193 59.193 59.169 0.024 RESID 38 (S): CB 63.744 63.744 62.894 0.850 RESID 38 (S): H 8.392 8.392 7.848 0.544 RESID 39 (S): N 117.258 117.258 116.964 0.294 RESID 39 (S): HA 4.445 4.445 4.478 -0.033 RESID 39 (S): CA 58.933 58.933 58.091 0.842 RESID 39 (S): CB 63.711 63.711 63.907 -0.196 RESID 39 (S): H 8.283 8.283 8.331 -0.048 RESID 40 (K): N 122.427 122.427 125.419 -2.992 RESID 40 (K): HA 4.321 4.321 4.080 0.241 RESID 40 (K): CA 56.847 56.847 57.395 -0.548 RESID 40 (K): CB 32.764 32.764 31.387 1.377 RESID 40 (K): H 8.263 8.263 8.685 -0.422 RESID 41 (L): N 121.281 121.281 120.152 1.129 RESID 41 (L): HA 4.308 4.308 4.381 -0.073 RESID 41 (L): CA 55.335 55.335 55.771 -0.436 RESID 41 (L): CB 42.212 42.212 42.814 -0.602 RESID 41 (L): H 8.068 8.068 8.348 -0.280 RESID 42 (A): N 123.964 123.964 122.183 1.781 RESID 42 (A): HA 4.274 4.274 4.657 -0.383 RESID 42 (A): CA 52.851 52.851 51.681 1.170 RESID 42 (A): CB 19.135 19.135 20.451 -1.316 RESID 42 (A): H 8.111 8.111 8.030 0.081 RESID 43 (A): N 122.146 122.146 121.700 0.446 RESID 43 (A): HA 4.297 4.297 4.583 -0.286 RESID 43 (A): CA 52.727 52.727 51.228 1.499 RESID 43 (A): CB 19.318 19.318 20.219 -0.901 RESID 43 (A): H 8.101 8.101 8.009 0.092 RESID 44 (K): N 119.454 119.454 120.162 -0.708 RESID 44 (K): HA 4.349 4.349 4.015 0.334 RESID 44 (K): CA 56.267 56.267 56.824 -0.557 RESID 44 (K): CB 32.825 32.825 31.607 1.218 RESID 44 (K): H 8.198 8.198 8.485 -0.287 RESID 45 (S): N 116.660 116.660 113.327 3.333 RESID 45 (S): HA 4.368 4.368 4.320 0.048 RESID 45 (S): CA 58.477 58.477 60.193 -1.716 RESID 45 (S): CB 64.063 64.063 63.895 0.168 RESID 45 (S): H 8.251 8.251 8.432 -0.181 RESID 46 (N): N 120.516 120.516 120.976 -0.460 RESID 46 (N): HA 4.361 4.361 4.236 0.125 RESID 46 (N): CA 54.657 54.657 55.247 -0.590 RESID 46 (N): CB 37.649 37.649 37.545 0.104 RESID 46 (N): H 8.498 8.498 8.508 -0.010 RESID 47 (E): N 117.964 117.964 117.339 0.625 RESID 47 (E): HA 3.350 3.350 3.041 0.309 RESID 47 (E): CA 59.213 59.213 59.154 0.059 RESID 47 (E): CB 28.998 28.998 28.843 0.155 RESID 47 (E): H 8.016 8.016 8.365 -0.349 RESID 48 (Q): N 119.468 119.468 119.195 0.273 RESID 48 (Q): HA 4.250 4.250 4.047 0.203 RESID 48 (Q): CA 58.529 58.529 58.263 0.266 RESID 48 (Q): CB 28.902 28.902 28.130 0.772 RESID 48 (Q): H 7.892 7.892 7.357 0.535 RESID 49 (L): N 120.145 120.145 120.161 -0.016 RESID 49 (L): HA 4.232 4.232 3.934 0.298 RESID 49 (L): CA 57.479 57.479 57.905 -0.426 RESID 49 (L): CB 41.391 41.391 41.856 -0.465 RESID 49 (L): H 7.699 7.699 7.335 0.364 RESID 50 (W): N 119.596 119.596 117.802 1.794 RESID 50 (W): HA 4.520 4.520 4.500 0.020 RESID 50 (W): CA 58.353 58.353 57.195 1.158 RESID 50 (W): CB 28.880 28.880 28.048 0.832 RESID 50 (W): H 8.385 8.385 7.605 0.780 RESID 51 (E): N 119.362 119.362 119.659 -0.297 RESID 51 (E): HA 4.145 4.145 4.113 0.032 RESID 51 (E): CA 60.035 60.035 59.468 0.567 RESID 51 (E): CB 29.675 29.675 29.212 0.463 RESID 51 (E): H 8.223 8.223 7.836 0.387 RESID 52 (I): N 119.018 119.018 119.554 -0.536 RESID 52 (I): HA 3.673 3.673 3.708 -0.035 RESID 52 (I): CA 65.511 65.511 65.277 0.234 RESID 52 (I): CB 38.532 38.532 38.202 0.330 RESID 52 (I): H 7.801 7.801 7.612 0.189 RESID 53 (M): N 118.133 118.133 116.873 1.260 RESID 53 (M): HA 4.452 4.452 4.105 0.347 RESID 53 (M): CA 58.216 58.216 58.601 -0.385 RESID 53 (M): CB 31.838 31.838 31.953 -0.115 RESID 53 (M): H 8.411 8.411 7.538 0.873 RESID 54 (Q): N 120.855 120.855 118.713 2.142 RESID 54 (Q): HA 4.333 4.333 4.040 0.293 RESID 54 (Q): CA 59.004 59.004 58.640 0.364 RESID 54 (Q): CB 27.824 27.824 28.796 -0.972 RESID 54 (Q): H 8.860 8.860 8.566 0.294 RESID 55 (L): N 122.788 122.788 120.067 2.721 RESID 55 (L): HA 4.302 4.302 4.170 0.132 RESID 55 (L): CA 58.685 58.685 58.015 0.670 RESID 55 (L): CB 42.695 42.695 41.775 0.920 RESID 55 (L): H 8.298 8.298 8.202 0.096 RESID 56 (H): N 118.426 118.426 117.953 0.473 RESID 56 (H): HA 4.317 4.317 4.207 0.110 RESID 56 (H): CA 60.732 60.732 60.306 0.426 RESID 56 (H): CB 30.530 30.530 29.675 0.855 RESID 56 (H): H 8.416 8.416 7.783 0.633 RESID 57 (H): N 121.197 121.197 119.376 1.821 RESID 57 (H): HA 4.318 4.318 4.583 -0.265 RESID 57 (H): CA 60.739 60.739 58.858 1.881 RESID 57 (H): CB 28.726 28.726 30.178 -1.452 RESID 57 (H): H 8.608 8.608 8.309 0.299 RESID 58 (Q): N 118.739 118.739 118.704 0.035 RESID 58 (Q): HA 4.202 4.202 4.167 0.035 RESID 58 (Q): CA 59.507 59.507 59.543 -0.036 RESID 58 (Q): CB 29.111 29.111 28.625 0.486 RESID 58 (Q): H 9.206 9.206 8.349 0.857 RESID 59 (R): N 122.498 122.498 120.123 2.375 RESID 59 (R): HA 3.437 3.437 3.616 -0.179 RESID 59 (R): CA 60.361 60.361 59.891 0.470 RESID 59 (R): H 8.623 8.623 8.299 0.324 RESID 60 (S): N 114.930 114.930 115.170 -0.240 RESID 60 (S): HA 4.515 4.515 4.297 0.218 RESID 60 (S): CA 64.832 64.832 62.139 2.693 RESID 60 (S): CB 63.583 63.583 63.016 0.567 RESID 60 (S): H 7.993 7.993 8.659 -0.666 RESID 61 (R): N 124.417 124.417 122.681 1.736 RESID 61 (R): HA 4.204 4.204 4.075 0.129 RESID 61 (R): CA 58.852 58.852 59.702 -0.850 RESID 61 (R): CB 29.077 29.077 30.194 -1.117 RESID 61 (R): H 9.569 9.569 8.464 1.105 RESID 62 (Y): N 124.484 124.484 121.209 3.275 RESID 62 (Y): HA 4.676 4.676 4.292 0.385 RESID 62 (Y): CA 61.006 61.006 62.039 -1.033 RESID 62 (Y): CB 38.392 38.392 38.743 -0.352 RESID 62 (Y): H 8.622 8.622 8.411 0.211 RESID 63 (I): N 119.789 119.789 119.064 0.725 RESID 63 (I): HA 3.492 3.492 3.746 -0.254 RESID 63 (I): CA 65.693 65.693 65.644 0.049 RESID 63 (I): CB 38.023 38.023 38.220 -0.197 RESID 63 (I): H 7.588 7.588 8.507 -0.919 RESID 64 (Y): N 120.485 120.485 121.564 -1.079 RESID 64 (Y): HA 4.577 4.577 4.269 0.308 RESID 64 (Y): CA 61.759 61.759 62.859 -1.100 RESID 64 (Y): CB 39.772 39.772 38.525 1.247 RESID 64 (Y): H 9.166 9.166 9.197 -0.031 RESID 65 (T): N 117.072 117.072 117.314 -0.242 RESID 65 (T): HA 3.562 3.562 4.056 -0.494 RESID 65 (T): CA 67.016 67.016 68.015 -0.999 RESID 65 (T): CB 68.711 68.711 68.602 0.109 RESID 65 (T): H 8.987 8.987 8.910 0.077 RESID 66 (L): N 122.107 122.107 120.353 1.754 RESID 66 (L): HA 3.782 3.782 4.307 -0.525 RESID 66 (L): CA 58.476 58.476 58.082 0.394 RESID 66 (L): CB 43.183 43.183 41.036 2.147 RESID 66 (L): H 8.286 8.286 7.641 0.645 RESID 67 (Y): N 115.264 115.264 119.413 -4.149 RESID 67 (Y): HA 4.344 4.344 4.069 0.275 RESID 67 (Y): CA 60.830 60.830 61.446 -0.616 RESID 67 (Y): CB 40.376 40.376 39.423 0.953 RESID 67 (Y): H 7.983 7.983 8.299 -0.316 RESID 68 (Y): N 113.945 113.945 115.609 -1.664 RESID 68 (Y): HA 3.699 3.699 4.285 -0.586 RESID 68 (Y): CA 62.030 62.030 59.685 2.345 RESID 68 (Y): CB 38.046 38.046 38.612 -0.566 RESID 68 (Y): H 8.297 8.297 8.128 0.169 RESID 69 (K): N 114.346 114.346 117.419 -3.073 RESID 69 (K): HA 4.564 4.564 4.459 0.105 RESID 69 (K): CA 56.821 56.821 57.248 -0.427 RESID 69 (K): CB 31.980 31.980 33.617 -1.637 RESID 69 (K): H 7.084 7.084 7.548 -0.464 RESID 70 (R): N 114.676 114.676 118.477 -3.801 RESID 70 (R): HA 4.251 4.251 4.262 -0.011 RESID 70 (R): CA 56.314 56.314 56.845 -0.531 RESID 70 (R): CB 31.128 31.128 30.902 0.226 RESID 70 (R): H 8.178 8.178 7.754 0.424 RESID 71 (K): N 115.371 115.371 116.609 -1.238 RESID 71 (K): HA 4.036 4.036 3.719 0.317 RESID 71 (K): CA 57.121 57.121 56.822 0.299 RESID 71 (K): CB 28.897 28.897 30.325 -1.428 RESID 71 (K): H 6.843 6.843 7.855 -1.012 RESID 72 (A): N 117.701 117.701 120.879 -3.178 RESID 72 (A): HA 4.395 4.395 4.388 0.007 RESID 72 (A): CA 52.597 52.597 51.902 0.695 RESID 72 (A): CB 21.560 21.560 19.602 1.958 RESID 72 (A): H 8.560 8.560 7.684 0.876 RESID 73 (I): N 107.605 107.605 117.075 -9.470 RESID 73 (I): CB 42.724 42.724 41.469 1.255 RESID 73 (I): H 7.074 7.074 7.335 -0.261 RESID 74 (S): N 118.425 118.425 119.128 -0.703 RESID 74 (S): HA 4.484 4.484 4.858 -0.374 RESID 74 (S): CA 57.082 57.082 57.005 0.077 RESID 74 (S): CB 65.396 65.396 65.687 -0.291 RESID 74 (S): H 8.797 8.797 8.356 0.441 RESID 75 (K): N 121.891 121.891 124.549 -2.658 RESID 75 (K): HA 3.851 3.851 4.255 -0.404 RESID 75 (K): CA 59.624 59.624 59.749 -0.125 RESID 75 (K): CB 32.368 32.368 32.219 0.149 RESID 75 (K): H 9.024 9.024 9.228 -0.204 RESID 76 (D): N 115.908 115.908 118.216 -2.308 RESID 76 (D): HA 4.423 4.423 4.407 0.016 RESID 76 (D): CA 57.362 57.362 57.340 0.022 RESID 76 (D): CB 40.391 40.391 40.224 0.168 RESID 76 (D): H 8.161 8.161 8.543 -0.382 RESID 77 (L): N 121.705 121.705 121.195 0.510 RESID 77 (L): HA 4.180 4.180 4.127 0.053 RESID 77 (L): CA 57.818 57.818 57.777 0.041 RESID 77 (L): H 8.345 8.345 7.483 0.862 RESID 78 (Y): N 121.511 121.511 119.961 1.550 RESID 78 (Y): HA 3.789 3.789 3.975 -0.186 RESID 78 (Y): CA 62.857 62.857 60.528 2.329 RESID 78 (Y): CB 38.369 38.369 37.740 0.629 RESID 78 (Y): H 8.598 8.598 8.631 -0.033 RESID 79 (D): N 117.189 117.189 119.761 -2.572 RESID 79 (D): HA 4.066 4.066 4.054 0.012 RESID 79 (D): CA 57.219 57.219 57.584 -0.365 RESID 79 (D): CB 40.003 40.003 40.762 -0.759 RESID 79 (D): H 9.106 9.106 8.562 0.544 RESID 80 (W): N 123.400 123.400 121.752 1.648 RESID 80 (W): HA 4.160 4.160 4.118 0.042 RESID 80 (W): CA 62.368 62.368 62.108 0.260 RESID 80 (W): CB 29.969 29.969 29.454 0.515 RESID 80 (W): H 7.931 7.931 8.363 -0.432 RESID 81 (L): N 119.674 119.674 118.799 0.875 RESID 81 (L): HA 3.971 3.971 2.709 1.262 RESID 81 (L): CA 58.294 58.294 57.668 0.626 RESID 81 (L): CB 41.818 41.818 41.572 0.246 RESID 81 (L): H 8.814 8.814 8.287 0.527 RESID 82 (I): N 118.746 118.746 119.193 -0.447 RESID 82 (I): HA 3.861 3.861 3.884 -0.023 RESID 82 (I): CA 62.734 62.734 64.117 -1.383 RESID 82 (I): CB 36.236 36.236 37.998 -1.762 RESID 82 (I): H 7.886 7.886 7.608 0.278 RESID 83 (K): N 124.819 124.819 118.832 5.987 RESID 83 (K): HA 3.911 3.911 4.113 -0.202 RESID 83 (K): CA 59.643 59.643 57.831 1.812 RESID 83 (K): CB 32.027 32.027 32.766 -0.739 RESID 83 (K): H 8.224 8.224 7.805 0.419 RESID 84 (E): N 115.404 115.404 118.299 -2.895 RESID 84 (E): HA 3.841 3.841 4.315 -0.474 RESID 84 (E): CA 55.582 55.582 54.493 1.089 RESID 84 (E): CB 29.459 29.459 28.797 0.662 RESID 84 (E): H 8.138 8.138 7.216 0.922 RESID 85 (K): N 111.563 111.563 118.522 -6.959 RESID 85 (K): HA 3.820 3.820 4.063 -0.243 RESID 85 (K): CA 57.890 57.890 57.148 0.742 RESID 85 (K): CB 28.005 28.005 30.924 -2.919 RESID 85 (K): H 7.719 7.719 8.061 -0.342 RESID 86 (Y): N 116.916 116.916 119.312 -2.396 RESID 86 (Y): HA 4.137 4.137 4.419 -0.282 RESID 86 (Y): CA 61.228 61.228 58.740 2.487 RESID 86 (Y): CB 39.535 39.535 40.601 -1.066 RESID 86 (Y): H 8.521 8.521 8.216 0.305 RESID 87 (A): N 113.715 113.715 119.684 -5.969 RESID 87 (A): HA 4.738 4.738 4.105 0.633 RESID 87 (A): CA 49.121 49.121 50.680 -1.559 RESID 87 (A): CB 23.295 23.295 22.467 0.828 RESID 87 (A): H 6.959 6.959 7.461 -0.502 RESID 88 (D): N 119.344 119.344 119.828 -0.484 RESID 88 (D): HA 4.544 4.544 4.999 -0.455 RESID 88 (D): CA 52.714 52.714 52.761 -0.047 RESID 88 (D): CB 41.845 41.845 42.963 -1.118 RESID 88 (D): H 7.870 7.870 8.730 -0.860 RESID 89 (K): N 125.312 125.312 126.554 -1.242 RESID 89 (K): HA 3.834 3.834 4.089 -0.255 RESID 89 (K): CA 59.409 59.409 59.835 -0.426 RESID 89 (K): CB 32.848 32.848 32.539 0.309 RESID 89 (K): H 8.467 8.467 8.773 -0.306 RESID 90 (L): N 119.899 119.899 120.499 -0.600 RESID 90 (L): HA 4.023 4.023 4.020 0.003 RESID 90 (L): CA 57.049 57.049 58.011 -0.962 RESID 90 (L): CB 41.099 41.099 41.670 -0.571 RESID 90 (L): H 8.076 8.076 8.046 0.030 RESID 91 (L): N 123.148 123.148 120.178 2.970 RESID 91 (L): HA 3.498 3.498 3.748 -0.250 RESID 91 (L): CA 56.971 56.971 57.727 -0.756 RESID 91 (L): CB 41.823 41.823 41.608 0.214 RESID 91 (L): H 7.120 7.120 7.705 -0.585 RESID 92 (I): N 116.780 116.780 118.747 -1.967 RESID 92 (I): HA 3.265 3.265 3.858 -0.593 RESID 92 (I): CA 65.178 65.178 65.538 -0.360 RESID 92 (I): CB 38.209 38.209 37.848 0.361 RESID 92 (I): H 7.384 7.384 7.778 -0.394 RESID 93 (A): N 117.061 117.061 122.207 -5.146 RESID 93 (A): HA 3.930 3.930 4.049 -0.119 RESID 93 (A): CA 54.839 54.839 55.537 -0.698 RESID 93 (A): CB 18.125 18.125 18.171 -0.046 RESID 93 (A): H 7.437 7.437 8.680 -1.243 RESID 94 (K): N 116.036 116.036 118.997 -2.961 RESID 94 (K): HA 3.803 3.803 3.714 0.089 RESID 94 (K): CA 56.945 56.945 58.641 -1.696 RESID 94 (K): CB 31.047 31.047 31.622 -0.575 RESID 94 (K): H 7.012 7.012 7.742 -0.730 RESID 95 (W): N 118.700 118.700 116.761 1.939 RESID 95 (W): HA 4.814 4.814 4.526 0.288 RESID 95 (W): CA 57.136 57.136 59.389 -2.253 RESID 95 (W): CB 28.171 28.171 28.958 -0.787 RESID 95 (W): H 7.611 7.611 7.524 0.087 RESID 96 (R): N 113.031 113.031 116.710 -3.679 RESID 96 (R): HA 4.233 4.233 4.373 -0.140 RESID 96 (R): CA 56.234 56.234 57.169 -0.935 RESID 96 (R): CB 30.245 30.245 30.461 -0.216 RESID 96 (R): H 7.066 7.066 7.349 -0.283 RESID 97 (K): N 123.252 123.252 119.251 4.001 RESID 97 (K): HA 4.634 4.634 4.253 0.381 RESID 97 (K): CA 54.937 54.937 57.274 -2.337 RESID 97 (K): CB 34.166 34.166 32.764 1.402 RESID 97 (K): H 8.467 8.467 8.148 0.319 RESID 98 (T): N 119.993 119.993 114.657 5.336 RESID 98 (T): HA 4.224 4.224 4.448 -0.224 RESID 98 (T): CA 64.670 64.670 62.059 2.611 RESID 98 (T): CB 69.200 69.200 69.368 -0.168 RESID 98 (T): H 8.329 8.329 8.151 0.178 RESID 99 (G): N 116.645 116.645 115.855 0.790 RESID 99 (G): CA 45.047 45.047 45.017 0.030 RESID 99 (G): H 9.273 9.273 8.810 0.463 RESID 100 (Y): N 120.784 120.784 122.417 -1.633 RESID 100 (Y): HA 4.704 4.704 4.616 0.088 RESID 100 (Y): CA 57.697 57.697 56.522 1.175 RESID 100 (Y): CB 39.413 39.413 36.033 3.380 RESID 100 (Y): H 8.457 8.457 8.134 0.323 RESID 101 (E): N 119.482 119.482 121.213 -1.731 RESID 101 (E): HA 4.601 4.601 4.274 0.327 RESID 101 (E): CA 61.207 61.207 58.591 2.616 RESID 101 (E): CB 29.648 29.648 30.329 -0.681 RESID 101 (E): H 9.836 9.836 7.894 1.942 RESID 102 (K): N 115.179 115.179 119.945 -4.766 RESID 102 (K): HA 4.295 4.295 4.690 -0.395 RESID 102 (K): CA 54.207 54.207 55.330 -1.123 RESID 102 (K): CB 32.489 32.489 32.760 -0.271 RESID 102 (K): H 8.291 8.291 8.098 0.193 RESID 103 (L): N 119.637 119.637 120.160 -0.523 RESID 103 (L): HA 4.385 4.385 5.056 -0.671 RESID 103 (L): CA 56.549 56.549 54.140 2.409 RESID 103 (L): CB 43.864 43.864 44.718 -0.854 RESID 103 (L): H 7.642 7.642 8.149 -0.507 RESID 104 (C): N 129.651 129.651 117.276 12.375 RESID 104 (C): HA 4.498 4.498 4.992 -0.494 RESID 104 (C): CA 58.076 58.076 58.464 -0.388 RESID 104 (C): CB 32.301 32.301 28.225 4.076 RESID 104 (C): H 8.638 8.638 8.843 -0.205 RESID 105 (C): N 120.206 120.206 118.288 1.918 RESID 105 (C): HA 4.806 4.806 4.748 0.058 RESID 105 (C): CA 58.271 58.271 56.998 1.273 RESID 105 (C): CB 32.062 32.062 29.939 2.123 RESID 105 (C): H 8.158 8.158 7.993 0.165 RESID 106 (L): N 115.513 115.513 120.831 -5.318 RESID 106 (L): HA 4.054 4.054 4.182 -0.128 RESID 106 (L): CA 56.110 56.110 56.524 -0.414 RESID 106 (L): CB 41.227 41.227 42.234 -1.008 RESID 106 (L): H 8.466 8.466 8.116 0.350 RESID 107 (R): N 122.711 122.711 119.368 3.343 RESID 107 (R): HA 3.993 3.993 4.354 -0.361 RESID 107 (R): CA 58.311 58.311 56.394 1.917 RESID 107 (R): CB 28.965 28.965 30.423 -1.458 RESID 107 (R): H 8.131 8.131 8.127 0.004 RESID 108 (C): N 119.055 119.055 118.191 0.864 RESID 108 (C): HA 4.101 4.101 4.783 -0.682 RESID 108 (C): CA 63.936 63.936 57.915 6.021 RESID 108 (C): CB 30.934 30.934 27.830 3.104 RESID 108 (C): H 8.010 8.010 8.008 0.002 RESID 109 (I): N 107.315 107.315 114.513 -7.198 RESID 109 (I): HA 4.684 4.684 4.471 0.213 RESID 109 (I): CA 60.483 60.483 60.979 -0.496 RESID 109 (I): CB 38.320 38.320 38.896 -0.576 RESID 109 (I): H 7.105 7.105 7.518 -0.413 RESID 110 (Q): N 122.468 122.468 118.176 4.292 RESID 110 (Q): HA 4.268 4.268 4.574 -0.306 RESID 110 (Q): CA 55.981 55.981 55.108 0.873 RESID 110 (Q): CB 29.656 29.656 33.374 -3.718 RESID 110 (Q): H 7.156 7.156 7.788 -0.632 RESID 111 (K): N 124.650 124.650 119.426 5.224 RESID 111 (K): HA 4.246 4.246 4.948 -0.702 RESID 111 (K): CA 56.546 56.546 54.554 1.992 RESID 111 (K): CB 32.846 32.846 33.837 -0.991 RESID 111 (K): H 8.522 8.522 8.356 0.166 RESID 112 (N): N 120.972 120.972 117.040 3.932 RESID 112 (N): HA 4.778 4.778 4.765 0.013 RESID 112 (N): CA 52.902 52.902 53.978 -1.077 RESID 112 (N): CB 39.328 39.328 39.999 -0.671 RESID 112 (N): H 8.360 8.360 8.294 0.066 RESID 113 (E): N 121.710 121.710 117.040 4.670 RESID 113 (E): HA 4.248 4.248 4.630 -0.382 RESID 113 (E): CA 58.611 58.611 55.509 3.102 RESID 113 (E): CB 29.590 29.590 31.729 -2.139 RESID 113 (E): H 9.023 9.023 8.026 0.997 RESID 114 (T): N 112.186 112.186 113.266 -1.080 RESID 114 (T): HA 4.321 4.321 4.393 -0.072 RESID 114 (T): CA 63.161 63.161 63.377 -0.216 RESID 114 (T): CB 69.481 69.481 69.225 0.256 RESID 114 (T): H 8.112 8.112 8.346 -0.234 RESID 115 (N): N 119.112 119.112 119.392 -0.280 RESID 115 (N): HA 4.829 4.829 4.879 -0.050 RESID 115 (N): CA 53.110 53.110 53.424 -0.314 RESID 115 (N): CB 38.659 38.659 38.915 -0.256 RESID 115 (N): H 8.047 8.047 8.094 -0.047 RESID 116 (N): N 117.175 117.175 117.510 -0.335 RESID 116 (N): HA 4.615 4.615 4.807 -0.192 RESID 116 (N): CA 53.965 53.965 54.015 -0.050 RESID 116 (N): CB 38.173 38.173 38.628 -0.455 RESID 116 (N): H 8.364 8.364 8.175 0.189 RESID 117 (G): N 107.294 107.294 107.345 -0.051 RESID 117 (G): CA 45.882 45.882 45.080 0.802 RESID 117 (G): H 8.264 8.264 7.940 0.324 RESID 118 (S): N 115.475 115.475 114.978 0.497 RESID 118 (S): HA 4.586 4.586 4.801 -0.215 RESID 118 (S): CA 57.974 57.974 57.471 0.503 RESID 118 (S): CB 64.479 64.479 66.157 -1.678 RESID 118 (S): H 7.905 7.905 8.168 -0.263 RESID 119 (T): N 111.360 111.360 116.276 -4.916 RESID 119 (T): HA 4.450 4.450 4.868 -0.418 RESID 119 (T): CA 61.215 61.215 61.267 -0.052 RESID 119 (T): CB 70.569 70.569 70.304 0.265 RESID 119 (T): H 8.044 8.044 8.189 -0.145 RESID 120 (C): N 122.708 122.708 123.539 -0.831 RESID 120 (C): HA 4.255 4.255 4.484 -0.229 RESID 120 (C): CA 61.469 61.469 59.231 2.238 RESID 120 (C): CB 30.892 30.892 28.277 2.615 RESID 120 (C): H 8.045 8.045 8.785 -0.740 RESID 121 (I): N 132.463 132.463 124.192 8.271 RESID 121 (I): HA 4.025 4.025 3.773 0.252 RESID 121 (I): CA 63.353 63.353 63.104 0.249 RESID 121 (I): CB 38.222 38.222 37.561 0.661 RESID 121 (I): H 8.237 8.237 8.495 -0.258 RESID 122 (C): N 123.931 123.931 118.233 5.698 RESID 122 (C): HA 4.233 4.233 4.201 0.032 RESID 122 (C): CA 60.230 60.230 60.368 -0.138 RESID 122 (C): CB 30.602 30.602 25.914 4.688 RESID 122 (C): H 9.355 9.355 7.545 1.810 RESID 123 (R): N 119.561 119.561 121.120 -1.559 RESID 123 (R): HA 4.150 4.150 4.320 -0.170 RESID 123 (R): CA 53.177 53.177 57.968 -4.791 RESID 123 (R): CB 27.961 27.961 30.315 -2.354 RESID 123 (R): H 7.677 7.677 7.750 -0.073 RESID 124 (V): N 122.794 122.794 120.927 1.867 RESID 124 (V): HA 4.081 4.081 4.098 -0.017 RESID 124 (V): CA 60.647 60.647 61.378 -0.731 RESID 124 (V): CB 32.857 32.857 31.672 1.185 RESID 124 (V): H 7.578 7.578 7.523 0.055 RESID 125 (P): HA 4.263 4.263 4.534 -0.271 RESID 125 (P): CA 63.268 63.268 62.265 1.003 RESID 125 (P): CB 32.379 32.379 32.819 -0.440 RESID 126 (R): N 128.350 128.350 119.982 8.368 RESID 126 (R): HA 3.912 3.912 3.988 -0.076 RESID 126 (R): CA 59.653 59.653 59.185 0.468 RESID 126 (R): CB 29.339 29.339 29.426 -0.087 RESID 126 (R): H 9.534 9.534 8.671 0.863 RESID 127 (A): N 119.169 119.169 122.018 -2.849 RESID 127 (A): HA 4.192 4.192 4.091 0.101 RESID 127 (A): CA 55.227 55.227 54.973 0.254 RESID 127 (A): CB 18.363 18.363 18.064 0.299 RESID 127 (A): H 9.263 9.263 8.470 0.793 RESID 128 (Q): N 117.345 117.345 118.453 -1.108 RESID 128 (Q): HA 4.209 4.209 4.112 0.097 RESID 128 (Q): CA 58.506 58.506 58.791 -0.285 RESID 128 (Q): CB 28.220 28.220 28.179 0.041 RESID 128 (Q): H 7.448 7.448 8.355 -0.907 RESID 129 (L): N 120.561 120.561 119.651 0.910 RESID 129 (L): HA 4.088 4.088 3.916 0.172 RESID 129 (L): CA 57.952 57.952 57.682 0.270 RESID 129 (L): CB 41.817 41.817 41.757 0.060 RESID 129 (L): H 7.622 7.622 7.616 0.006 RESID 130 (E): N 119.122 119.122 118.637 0.485 RESID 130 (E): HA 3.956 3.956 3.900 0.056 RESID 130 (E): CA 59.353 59.353 59.740 -0.387 RESID 130 (E): CB 29.337 29.337 29.307 0.030 RESID 130 (E): H 8.656 8.656 8.475 0.181 RESID 131 (E): N 121.469 121.469 118.900 2.569 RESID 131 (E): HA 4.163 4.163 3.996 0.167 RESID 131 (E): CA 59.288 59.288 59.409 -0.121 RESID 131 (E): CB 29.422 29.422 29.552 -0.129 RESID 131 (E): H 7.922 7.922 7.798 0.124 RESID 132 (E): N 119.241 119.241 119.043 0.198 RESID 132 (E): HA 3.998 3.998 4.022 -0.024 RESID 132 (E): CA 59.327 59.327 59.193 0.134 RESID 132 (E): CB 29.421 29.421 29.426 -0.005 RESID 132 (E): H 8.099 8.099 7.663 0.436 RESID 133 (A): N 121.302 121.302 121.756 -0.454 RESID 133 (A): HA 4.053 4.053 4.015 0.038 RESID 133 (A): CA 54.973 54.973 54.987 -0.014 RESID 133 (A): CB 18.154 18.154 18.262 -0.108 RESID 133 (A): H 7.795 7.795 7.495 0.300 RESID 134 (R): N 118.757 118.757 118.008 0.749 RESID 134 (R): HA 4.143 4.143 4.044 0.099 RESID 134 (R): CA 59.438 59.438 58.747 0.691 RESID 134 (R): CB 30.148 30.148 29.782 0.366 RESID 134 (R): H 8.145 8.145 7.710 0.435 RESID 135 (K): N 119.496 119.496 119.664 -0.168 RESID 135 (K): HA 4.073 4.073 4.120 -0.047 RESID 135 (K): CA 59.327 59.327 58.836 0.491 RESID 135 (K): CB 32.539 32.539 32.344 0.195 RESID 135 (K): H 8.036 8.036 7.666 0.370 RESID 136 (K): N 116.645 116.645 116.698 -0.053 RESID 136 (K): HA 4.362 4.362 4.478 -0.116 RESID 136 (K): CA 56.575 56.575 55.209 1.366 RESID 136 (K): CB 33.629 33.629 32.687 0.942 RESID 136 (K): H 7.682 7.682 7.449 0.233 RESID 137 (G): N 109.349 109.349 109.710 -0.361 RESID 137 (G): CA 46.358 46.358 46.298 0.060 RESID 137 (G): H 8.064 8.064 7.745 0.319 RESID 138 (T): N 112.870 112.870 113.211 -0.341 RESID 138 (T): HA 4.735 4.735 4.689 0.046 RESID 138 (T): CA 59.308 59.308 60.337 -1.028 RESID 138 (T): CB 70.755 70.755 71.113 -0.358 RESID 138 (T): H 8.111 8.111 7.989 0.122 RESID 139 (Q): N 118.177 118.177 118.873 -0.696 RESID 139 (Q): HA 4.609 4.609 4.703 -0.094 RESID 139 (Q): CA 54.435 54.435 55.206 -0.771 RESID 139 (Q): CB 30.777 30.777 31.040 -0.263 RESID 139 (Q): H 8.227 8.227 8.242 -0.015 RESID 140 (V): N 123.601 123.601 118.453 5.148 RESID 140 (V): HA 3.790 3.790 4.325 -0.535 RESID 140 (V): CA 63.934 63.934 62.516 1.418 RESID 140 (V): CB 32.154 32.154 34.376 -2.222 RESID 140 (V): H 8.839 8.839 8.244 0.595 RESID 141 (S): HA 4.524 4.524 4.594 -0.070 RESID 141 (S): CA 57.841 57.841 57.931 -0.090 RESID 141 (S): CB 64.174 64.174 63.637 0.537 RESID 142 (F): N 123.726 123.726 125.357 -1.631 RESID 142 (F): HA 4.458 4.458 4.732 -0.274 RESID 142 (F): CA 58.673 58.673 58.059 0.614 RESID 142 (F): CB 40.055 40.055 41.227 -1.172 RESID 142 (F): H 7.534 7.534 8.196 -0.662 RESID 143 (H): N 126.548 126.548 117.826 8.722 RESID 143 (H): HA 4.336 4.336 4.322 0.014 RESID 143 (H): CA 56.837 56.837 56.518 0.319 RESID 143 (H): CB 31.949 31.949 32.222 -0.273 RESID 143 (H): H 8.308 8.308 7.218 1.090 RESID 144 (Q): N 115.094 115.094 116.540 -1.446 RESID 144 (Q): HA 4.433 4.433 4.559 -0.126 RESID 144 (Q): CA 54.210 54.210 53.260 0.950 RESID 144 (Q): CB 32.925 32.925 31.737 1.188 RESID 144 (Q): H 7.203 7.203 7.008 0.195 RESID 145 (C): N 123.088 123.088 117.770 5.318 RESID 145 (C): HA 4.961 4.961 5.131 -0.170 RESID 145 (C): CA 57.978 57.978 56.855 1.123 RESID 145 (C): CB 33.555 33.555 29.816 3.739 RESID 145 (C): H 8.668 8.668 8.300 0.368 RESID 146 (V): N 113.265 113.265 117.740 -4.475 RESID 146 (V): HA 4.238 4.238 4.151 0.087 RESID 146 (V): CA 64.001 64.001 65.281 -1.280 RESID 146 (V): CB 32.157 32.157 32.107 0.050 RESID 146 (V): H 8.198 8.198 8.255 -0.057 RESID 147 (H): N 120.556 120.556 118.871 1.685 RESID 147 (H): HA 4.604 4.604 4.315 0.289 RESID 147 (H): CA 58.708 58.708 58.076 0.632 RESID 147 (H): CB 32.204 32.204 29.284 2.920 RESID 147 (H): H 7.151 7.151 8.182 -1.031 RESID 148 (C): N 112.110 112.110 112.210 -0.100 RESID 148 (C): HA 4.889 4.889 4.815 0.074 RESID 148 (C): CA 57.952 57.952 55.537 2.415 RESID 148 (C): CB 32.956 32.956 30.219 2.737 RESID 148 (C): H 7.413 7.413 7.282 0.131 RESID 149 (G): N 112.797 112.797 108.281 4.516 RESID 149 (G): CA 45.327 45.327 44.431 0.896 RESID 149 (G): H 6.949 6.949 8.346 -1.397 RESID 150 (C): N 127.277 127.277 119.913 7.364 RESID 150 (C): HA 3.932 3.932 4.545 -0.613 RESID 150 (C): CA 61.362 61.362 57.175 4.187 RESID 150 (C): CB 30.632 30.632 29.706 0.926 RESID 150 (C): H 8.240 8.240 7.119 1.121 RESID 151 (R): N 125.476 125.476 126.519 -1.043 RESID 151 (R): HA 4.775 4.775 4.294 0.481 RESID 151 (R): CA 56.164 56.164 55.189 0.975 RESID 151 (R): CB 30.354 30.354 29.611 0.743 RESID 151 (R): H 8.492 8.492 8.700 -0.208 RESID 152 (G): N 117.275 117.275 108.235 9.040 RESID 152 (G): CA 45.523 45.523 45.338 0.185 RESID 152 (G): H 9.812 9.812 7.601 2.211 RESID 153 (C): N 126.187 126.187 118.823 7.364 RESID 153 (C): HA 4.842 4.842 4.818 0.024 RESID 153 (C): CA 57.130 57.130 55.843 1.287 RESID 153 (C): CB 31.368 31.368 27.869 3.499 RESID 153 (C): H 8.930 8.930 8.240 0.690 RESID 154 (A): N 125.869 125.869 126.060 -0.191 RESID 154 (A): HA 4.159 4.159 4.888 -0.729 RESID 154 (A): CA 53.187 53.187 51.731 1.456 RESID 154 (A): CB 18.937 18.937 21.539 -2.602 RESID 154 (A): H 8.616 8.616 8.290 0.326 RESID 155 (S): N 116.724 116.724 116.919 -0.195 RESID 155 (S): HA 4.283 4.283 4.367 -0.084 RESID 155 (S): CA 60.136 60.136 60.870 -0.734 RESID 155 (S): CB 63.575 63.575 63.766 -0.191 RESID 155 (S): H 9.358 9.358 8.805 0.553 RESID 156 (T): N 111.893 111.893 116.561 -4.668 RESID 156 (T): HA 4.358 4.358 4.104 0.254 RESID 156 (T): CA 61.264 61.264 64.981 -3.717 RESID 156 (T): CB 69.999 69.999 69.064 0.935 RESID 156 (T): H 7.638 7.638 8.392 -0.754 N HA C CA CB H RESID 1 (S): -0.323 -0.029 ----- 0.374 -1.334 -0.012 RESID 2 (P): ----- -0.024 ----- -0.017 -0.104 ----- RESID 3 (R): -3.013 -0.361 ----- 0.436 0.410 -0.353 RESID 4 (I): 1.598 -0.310 ----- 0.607 -1.330 0.365 RESID 5 (K): 2.912 -0.436 ----- 0.811 -0.569 0.169 RESID 6 (T): 1.604 -0.252 ----- 0.391 -0.144 -0.112 RESID 7 (R): 1.655 -0.211 ----- 0.176 0.577 -0.204 RESID 8 (R): 2.582 0.030 ----- -0.181 -0.051 -0.002 RESID 9 (S): 3.130 -0.085 ----- 1.075 -0.108 0.319 RESID 10 (K): 3.061 -0.066 ----- 0.691 0.372 0.113 RESID 11 (P): ----- 0.009 ----- -0.019 0.285 ----- RESID 12 (A): 3.967 0.262 ----- -1.027 1.554 0.182 RESID 13 (P): ----- -0.252 ----- 0.485 0.120 ----- RESID 14 (D): -0.567 0.110 ----- -0.758 0.749 -0.565 RESID 15 (G): 5.099 ----- ----- -1.583 ----- 0.361 RESID 16 (F): 0.490 -0.111 ----- 1.220 0.562 -0.137 RESID 17 (E): -3.742 -0.041 ----- -0.147 -0.845 0.935 RESID 18 (K): -1.442 0.105 ----- -0.451 -0.162 -0.477 RESID 19 (I): -0.581 0.046 ----- 1.167 0.973 -0.470 RESID 20 (K): 2.006 -0.189 ----- 0.522 -0.526 0.170 RESID 21 (P): ----- -0.247 ----- 1.652 -0.786 ----- RESID 22 (T): -0.183 -0.199 ----- 0.235 0.164 -0.855 RESID 23 (L): -0.222 0.439 ----- 0.965 -1.411 0.494 RESID 24 (T): 5.425 0.141 ----- 0.500 0.577 1.579 RESID 25 (D): 1.778 0.120 ----- 0.665 -0.229 0.099 RESID 26 (F): -2.203 0.285 ----- 0.735 0.681 -0.057 RESID 27 (E): 1.677 0.037 ----- 0.324 0.625 0.125 RESID 28 (I): 2.643 -0.168 ----- 0.355 -0.401 0.886 RESID 29 (Q): -1.214 0.115 ----- 0.368 1.163 0.537 RESID 30 (L): 1.428 -0.104 ----- 0.504 0.188 -0.076 RESID 31 (R): 2.371 -0.010 ----- 0.500 0.658 0.387 RESID 32 (D): -0.719 0.065 ----- -0.785 -0.267 0.682 RESID 33 (A): -0.235 0.280 ----- -0.993 0.432 0.428 RESID 34 (Q): -2.998 0.258 ----- -2.401 0.973 -0.165 RESID 35 (K): 2.096 -0.044 ----- -0.868 0.092 0.076 RESID 36 (D): 0.650 0.251 ----- -1.821 0.602 -0.216 RESID 37 (K): 5.416 0.395 ----- -0.610 -0.070 0.725 RESID 38 (S): 3.483 0.255 ----- 0.024 0.850 0.544 RESID 39 (S): 0.294 -0.033 ----- 0.842 -0.196 -0.048 RESID 40 (K): -2.992 0.241 ----- -0.548 1.377 -0.422 RESID 41 (L): 1.129 -0.073 ----- -0.436 -0.602 -0.280 RESID 42 (A): 1.781 -0.383 ----- 1.170 -1.316 0.081 RESID 43 (A): 0.446 -0.286 ----- 1.499 -0.901 0.092 RESID 44 (K): -0.708 0.334 ----- -0.557 1.218 -0.287 RESID 45 (S): 3.333 0.048 ----- -1.716 0.168 -0.181 RESID 46 (N): -0.460 0.125 ----- -0.590 0.104 -0.010 RESID 47 (E): 0.625 0.309 ----- 0.059 0.155 -0.349 RESID 48 (Q): 0.273 0.203 ----- 0.266 0.772 0.535 RESID 49 (L): -0.016 0.298 ----- -0.426 -0.465 0.364 RESID 50 (W): 1.794 0.020 ----- 1.158 0.832 0.780 RESID 51 (E): -0.297 0.032 ----- 0.567 0.463 0.387 RESID 52 (I): -0.536 -0.035 ----- 0.234 0.330 0.189 RESID 53 (M): 1.260 0.347 ----- -0.385 -0.115 0.873 RESID 54 (Q): 2.142 0.293 ----- 0.364 -0.972 0.294 RESID 55 (L): 2.721 0.132 ----- 0.670 0.920 0.096 RESID 56 (H): 0.473 0.110 ----- 0.426 0.855 0.633 RESID 57 (H): 1.821 -0.265 ----- 1.881 -1.452 0.299 RESID 58 (Q): 0.035 0.035 ----- -0.036 0.486 0.857 RESID 59 (R): 2.375 -0.179 ----- 0.470 ----- 0.324 RESID 60 (S): -0.240 0.218 ----- 2.693 0.567 -0.666 RESID 61 (R): 1.736 0.129 ----- -0.850 -1.117 1.105 RESID 62 (Y): 3.275 0.385 ----- -1.033 -0.352 0.211 RESID 63 (I): 0.725 -0.254 ----- 0.049 -0.197 -0.919 RESID 64 (Y): -1.079 0.308 ----- -1.100 1.247 -0.031 RESID 65 (T): -0.242 -0.494 ----- -0.999 0.109 0.077 RESID 66 (L): 1.754 -0.525 ----- 0.394 2.147 0.645 RESID 67 (Y): -4.149 0.275 ----- -0.616 0.953 -0.316 RESID 68 (Y): -1.664 -0.586 ----- 2.345 -0.566 0.169 RESID 69 (K): -3.073 0.105 ----- -0.427 -1.637 -0.464 RESID 70 (R): -3.801 -0.011 ----- -0.531 0.226 0.424 RESID 71 (K): -1.238 0.317 ----- 0.299 -1.428 -1.012 RESID 72 (A): -3.178 0.007 ----- 0.695 1.958 0.876 RESID 73 (I): -9.470 ----- ----- ----- 1.255 -0.261 RESID 74 (S): -0.703 -0.374 ----- 0.077 -0.291 0.441 RESID 75 (K): -2.658 -0.404 ----- -0.125 0.149 -0.204 RESID 76 (D): -2.308 0.016 ----- 0.022 0.168 -0.382 RESID 77 (L): 0.510 0.053 ----- 0.041 ----- 0.862 RESID 78 (Y): 1.550 -0.186 ----- 2.329 0.629 -0.033 RESID 79 (D): -2.572 0.012 ----- -0.365 -0.759 0.544 RESID 80 (W): 1.648 0.042 ----- 0.260 0.515 -0.432 RESID 81 (L): 0.875 1.262 ----- 0.626 0.246 0.527 RESID 82 (I): -0.447 -0.023 ----- -1.383 -1.762 0.278 RESID 83 (K): 5.987 -0.202 ----- 1.812 -0.739 0.419 RESID 84 (E): -2.895 -0.474 ----- 1.089 0.662 0.922 RESID 85 (K): -6.959 -0.243 ----- 0.742 -2.919 -0.342 RESID 86 (Y): -2.396 -0.282 ----- 2.487 -1.066 0.305 RESID 87 (A): -5.969 0.633 ----- -1.559 0.828 -0.502 RESID 88 (D): -0.484 -0.455 ----- -0.047 -1.118 -0.860 RESID 89 (K): -1.242 -0.255 ----- -0.426 0.309 -0.306 RESID 90 (L): -0.600 0.003 ----- -0.962 -0.571 0.030 RESID 91 (L): 2.970 -0.250 ----- -0.756 0.214 -0.585 RESID 92 (I): -1.967 -0.593 ----- -0.360 0.361 -0.394 RESID 93 (A): -5.146 -0.119 ----- -0.698 -0.046 -1.243 RESID 94 (K): -2.961 0.089 ----- -1.696 -0.575 -0.730 RESID 95 (W): 1.939 0.288 ----- -2.253 -0.787 0.087 RESID 96 (R): -3.679 -0.140 ----- -0.935 -0.216 -0.283 RESID 97 (K): 4.001 0.381 ----- -2.337 1.402 0.319 RESID 98 (T): 5.336 -0.224 ----- 2.611 -0.168 0.178 RESID 99 (G): 0.790 ----- ----- 0.030 ----- 0.463 RESID 100 (Y): -1.633 0.088 ----- 1.175 3.380 0.323 RESID 101 (E): -1.731 0.327 ----- 2.616 -0.681 1.942 RESID 102 (K): -4.766 -0.395 ----- -1.123 -0.271 0.193 RESID 103 (L): -0.523 -0.671 ----- 2.409 -0.854 -0.507 RESID 104 (C): 12.375 -0.494 ----- -0.388 4.076 -0.205 RESID 105 (C): 1.918 0.058 ----- 1.273 2.123 0.165 RESID 106 (L): -5.318 -0.128 ----- -0.414 -1.008 0.350 RESID 107 (R): 3.343 -0.361 ----- 1.917 -1.458 0.004 RESID 108 (C): 0.864 -0.682 ----- 6.021 3.104 0.002 RESID 109 (I): -7.198 0.213 ----- -0.496 -0.576 -0.413 RESID 110 (Q): 4.292 -0.306 ----- 0.873 -3.718 -0.632 RESID 111 (K): 5.224 -0.702 ----- 1.992 -0.991 0.166 RESID 112 (N): 3.932 0.013 ----- -1.077 -0.671 0.066 RESID 113 (E): 4.670 -0.382 ----- 3.102 -2.139 0.997 RESID 114 (T): -1.080 -0.072 ----- -0.216 0.256 -0.234 RESID 115 (N): -0.280 -0.050 ----- -0.314 -0.256 -0.047 RESID 116 (N): -0.335 -0.192 ----- -0.050 -0.455 0.189 RESID 117 (G): -0.051 ----- ----- 0.802 ----- 0.324 RESID 118 (S): 0.497 -0.215 ----- 0.503 -1.678 -0.263 RESID 119 (T): -4.916 -0.418 ----- -0.052 0.265 -0.145 RESID 120 (C): -0.831 -0.229 ----- 2.238 2.615 -0.740 RESID 121 (I): 8.271 0.252 ----- 0.249 0.661 -0.258 RESID 122 (C): 5.698 0.032 ----- -0.138 4.688 1.810 RESID 123 (R): -1.559 -0.170 ----- -4.791 -2.354 -0.073 RESID 124 (V): 1.867 -0.017 ----- -0.731 1.185 0.055 RESID 125 (P): ----- -0.271 ----- 1.003 -0.440 ----- RESID 126 (R): 8.368 -0.076 ----- 0.468 -0.087 0.863 RESID 127 (A): -2.849 0.101 ----- 0.254 0.299 0.793 RESID 128 (Q): -1.108 0.097 ----- -0.285 0.041 -0.907 RESID 129 (L): 0.910 0.172 ----- 0.270 0.060 0.006 RESID 130 (E): 0.485 0.056 ----- -0.387 0.030 0.181 RESID 131 (E): 2.569 0.167 ----- -0.121 -0.129 0.124 RESID 132 (E): 0.198 -0.024 ----- 0.134 -0.005 0.436 RESID 133 (A): -0.454 0.038 ----- -0.014 -0.108 0.300 RESID 134 (R): 0.749 0.099 ----- 0.691 0.366 0.435 RESID 135 (K): -0.168 -0.047 ----- 0.491 0.195 0.370 RESID 136 (K): -0.053 -0.116 ----- 1.366 0.942 0.233 RESID 137 (G): -0.361 ----- ----- 0.060 ----- 0.319 RESID 138 (T): -0.341 0.046 ----- -1.028 -0.358 0.122 RESID 139 (Q): -0.696 -0.094 ----- -0.771 -0.263 -0.015 RESID 140 (V): 5.148 -0.535 ----- 1.418 -2.222 0.595 RESID 141 (S): ----- -0.070 ----- -0.090 0.537 ----- RESID 142 (F): -1.631 -0.274 ----- 0.614 -1.172 -0.662 RESID 143 (H): 8.722 0.014 ----- 0.319 -0.273 1.090 RESID 144 (Q): -1.446 -0.126 ----- 0.950 1.188 0.195 RESID 145 (C): 5.318 -0.170 ----- 1.123 3.739 0.368 RESID 146 (V): -4.475 0.087 ----- -1.280 0.050 -0.057 RESID 147 (H): 1.685 0.289 ----- 0.632 2.920 -1.031 RESID 148 (C): -0.100 0.074 ----- 2.415 2.737 0.131 RESID 149 (G): 4.516 ----- ----- 0.896 ----- -1.397 RESID 150 (C): 7.364 -0.613 ----- 4.187 0.926 1.121 RESID 151 (R): -1.043 0.481 ----- 0.975 0.743 -0.208 RESID 152 (G): 9.040 ----- ----- 0.185 ----- 2.211 RESID 153 (C): 7.364 0.024 ----- 1.287 3.499 0.690 RESID 154 (A): -0.191 -0.729 ----- 1.456 -2.602 0.326 RESID 155 (S): -0.195 -0.084 ----- -0.734 -0.191 0.553 RESID 156 (T): -4.668 0.254 ----- -3.717 0.935 -0.754 DATA CS_STAT_INFO N RMS: 3.356 ppm Count: 150 Average Difference: -0.537 +/- 3.324 ppm DATA CS_STAT_INFO HA RMS: 0.325 ppm Count: 163 Average Difference: 0.028 +/- 0.325 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.309 ppm Count: 156 Average Difference: -0.218 +/- 1.295 ppm DATA CS_STAT_INFO CB RMS: 1.269 ppm Count: 148 Average Difference: -0.136 +/- 1.266 ppm DATA CS_STAT_INFO HN RMS: 0.584 ppm Count: 150 Average Difference: -0.121 +/- 0.573 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 0 (G): CA 43.750 43.750 44.985 -1.235 RESID 1 (S): N 117.201 117.201 115.101 2.100 RESID 1 (S): HA 4.809 4.809 5.187 -0.378 RESID 1 (S): CA 56.525 56.525 56.990 -0.465 RESID 1 (S): CB 63.385 63.385 65.077 -1.692 RESID 1 (S): H 8.381 8.381 8.299 0.082 RESID 2 (P): HA 4.468 4.468 4.466 0.002 RESID 2 (P): CA 63.292 63.292 63.544 -0.252 RESID 2 (P): CB 32.174 32.174 32.193 -0.019 RESID 3 (R): N 121.649 121.649 120.114 1.535 RESID 3 (R): HA 4.324 4.324 4.127 0.197 RESID 3 (R): CA 56.226 56.226 56.295 -0.069 RESID 3 (R): CB 30.732 30.732 29.214 1.518 RESID 3 (R): H 8.428 8.428 8.503 -0.075 RESID 4 (I): N 122.500 122.500 118.677 3.823 RESID 4 (I): HA 4.181 4.181 4.433 -0.252 RESID 4 (I): CA 60.943 60.943 59.350 1.593 RESID 4 (I): CB 38.751 38.751 40.217 -1.466 RESID 4 (I): H 8.165 8.165 7.909 0.256 RESID 5 (K): N 126.237 126.237 122.458 3.779 RESID 5 (K): HA 4.402 4.402 4.714 -0.312 RESID 5 (K): CA 56.422 56.422 56.285 0.137 RESID 5 (K): CB 33.130 33.130 32.842 0.288 RESID 5 (K): H 8.500 8.500 8.495 0.005 RESID 6 (T): N 116.495 116.495 115.292 1.203 RESID 6 (T): HA 4.323 4.323 4.687 -0.364 RESID 6 (T): CA 61.918 61.918 60.657 1.261 RESID 6 (T): CB 69.963 69.963 70.375 -0.412 RESID 6 (T): H 8.194 8.194 8.411 -0.217 RESID 7 (R): N 124.128 124.128 120.252 3.876 RESID 7 (R): HA 4.396 4.396 4.739 -0.343 RESID 7 (R): CA 56.128 56.128 55.736 0.392 RESID 7 (R): CB 30.953 30.953 32.152 -1.199 RESID 7 (R): H 8.458 8.458 8.577 -0.119 RESID 8 (R): N 123.384 123.384 122.214 1.170 RESID 8 (R): HA 4.424 4.424 4.673 -0.249 RESID 8 (R): CA 56.011 56.011 55.733 0.278 RESID 8 (R): CB 31.058 31.058 31.855 -0.797 RESID 8 (R): H 8.526 8.526 8.714 -0.188 RESID 9 (S): N 118.446 118.446 115.369 3.077 RESID 9 (S): HA 4.473 4.473 4.507 -0.034 RESID 9 (S): CA 58.568 58.568 58.540 0.028 RESID 9 (S): CB 63.986 63.986 63.981 0.005 RESID 9 (S): H 8.450 8.450 8.665 -0.215 RESID 10 (K): N 124.117 124.117 123.630 0.487 RESID 10 (K): HA 4.673 4.673 4.980 -0.307 RESID 10 (K): CA 54.412 54.412 53.545 0.867 RESID 10 (K): CB 32.693 32.693 33.717 -1.024 RESID 10 (K): H 8.426 8.426 8.482 -0.056 RESID 11 (P): HA 4.360 4.360 4.770 -0.410 RESID 11 (P): CA 62.861 62.861 62.355 0.506 RESID 11 (P): CB 32.106 32.106 32.569 -0.463 RESID 12 (A): N 124.420 124.420 122.879 1.541 RESID 12 (A): HA 2.889 2.889 2.357 0.532 RESID 12 (A): CA 49.735 49.735 49.520 0.215 RESID 12 (A): CB 18.066 18.066 17.142 0.924 RESID 12 (A): H 7.890 7.890 7.923 -0.033 RESID 13 (P): HA 4.207 4.207 4.296 -0.089 RESID 13 (P): CA 62.111 62.111 62.194 -0.083 RESID 13 (P): CB 32.582 32.582 30.639 1.943 RESID 14 (D): N 119.535 119.535 122.920 -3.385 RESID 14 (D): HA 4.379 4.379 4.273 0.106 RESID 14 (D): CA 56.427 56.427 55.402 1.025 RESID 14 (D): CB 41.177 41.177 40.184 0.993 RESID 14 (D): H 8.206 8.206 8.131 0.075 RESID 15 (G): N 113.273 113.273 107.431 5.842 RESID 15 (G): CA 45.146 45.146 45.263 -0.117 RESID 15 (G): H 8.723 8.723 8.261 0.462 RESID 16 (F): N 123.113 123.113 122.760 0.353 RESID 16 (F): HA 4.125 4.125 4.442 -0.317 RESID 16 (F): CA 60.715 60.715 58.982 1.733 RESID 16 (F): CB 39.639 39.639 39.050 0.589 RESID 16 (F): H 8.127 8.127 8.011 0.116 RESID 17 (E): N 115.695 115.695 119.269 -3.574 RESID 17 (E): HA 3.768 3.768 3.814 -0.046 RESID 17 (E): CA 59.234 59.234 59.529 -0.295 RESID 17 (E): CB 28.495 28.495 28.970 -0.475 RESID 17 (E): H 9.088 9.088 8.799 0.289 RESID 18 (K): N 115.887 115.887 118.016 -2.129 RESID 18 (K): HA 4.165 4.165 4.061 0.104 RESID 18 (K): CA 58.249 58.249 59.113 -0.864 RESID 18 (K): CB 32.725 32.725 32.858 -0.133 RESID 18 (K): H 7.285 7.285 7.799 -0.514 RESID 19 (I): N 110.277 110.277 110.828 -0.551 RESID 19 (I): HA 4.722 4.722 4.779 -0.057 RESID 19 (I): CA 61.093 61.093 59.654 1.439 RESID 19 (I): CB 39.139 39.139 38.070 1.069 RESID 19 (I): H 7.031 7.031 7.589 -0.558 RESID 20 (K): N 124.540 124.540 122.507 2.033 RESID 20 (K): HA 3.603 3.603 3.746 -0.143 RESID 20 (K): CA 60.917 60.917 60.274 0.643 RESID 20 (K): CB 30.210 30.210 30.652 -0.442 RESID 20 (K): H 7.666 7.666 7.403 0.263 RESID 21 (P): HA 4.292 4.292 4.550 -0.258 RESID 21 (P): CA 66.990 66.990 65.336 1.654 RESID 21 (P): CB 30.779 30.779 31.543 -0.763 RESID 22 (T): N 114.917 114.917 115.379 -0.462 RESID 22 (T): HA 3.866 3.866 4.040 -0.174 RESID 22 (T): CA 66.575 66.575 66.385 0.190 RESID 22 (T): CB 68.731 68.731 68.481 0.250 RESID 22 (T): H 7.331 7.331 8.302 -0.971 RESID 23 (L): N 120.152 120.152 120.460 -0.308 RESID 23 (L): HA 4.397 4.397 4.135 0.262 RESID 23 (L): CA 58.740 58.740 58.088 0.652 RESID 23 (L): CB 40.489 40.489 42.010 -1.521 RESID 23 (L): H 7.991 7.991 7.745 0.246 RESID 24 (T): N 119.365 119.365 115.330 4.035 RESID 24 (T): HA 4.095 4.095 3.949 0.146 RESID 24 (T): CA 66.834 66.834 66.121 0.713 RESID 24 (T): CB 68.614 68.614 67.910 0.704 RESID 24 (T): H 9.175 9.175 7.547 1.628 RESID 25 (D): N 122.865 122.865 121.699 1.166 RESID 25 (D): HA 4.483 4.483 4.354 0.129 RESID 25 (D): CA 58.158 58.158 56.981 1.177 RESID 25 (D): CB 40.329 40.329 40.570 -0.241 RESID 25 (D): H 7.714 7.714 7.632 0.082 RESID 26 (F): N 116.182 116.182 118.320 -2.138 RESID 26 (F): HA 4.457 4.457 4.161 0.296 RESID 26 (F): CA 62.531 62.531 61.957 0.574 RESID 26 (F): CB 39.468 39.468 38.970 0.498 RESID 26 (F): H 7.816 7.816 7.843 -0.027 RESID 27 (E): N 120.107 120.107 119.116 0.991 RESID 27 (E): HA 4.113 4.113 3.991 0.122 RESID 27 (E): CA 59.852 59.852 59.819 0.033 RESID 27 (E): CB 29.692 29.692 29.405 0.287 RESID 27 (E): H 8.068 8.068 7.976 0.092 RESID 28 (I): N 121.494 121.494 119.967 1.527 RESID 28 (I): HA 3.718 3.718 3.736 -0.018 RESID 28 (I): CA 65.002 65.002 65.010 -0.008 RESID 28 (I): CB 38.023 38.023 37.908 0.115 RESID 28 (I): H 8.531 8.531 7.457 1.074 RESID 29 (Q): N 118.941 118.941 119.949 -1.008 RESID 29 (Q): HA 4.180 4.180 3.992 0.188 RESID 29 (Q): CA 59.507 59.507 59.255 0.251 RESID 29 (Q): CB 29.783 29.783 28.855 0.928 RESID 29 (Q): H 8.117 8.117 7.460 0.657 RESID 30 (L): N 121.724 121.724 121.031 0.693 RESID 30 (L): HA 4.032 4.032 4.008 0.024 RESID 30 (L): CA 58.333 58.333 58.394 -0.061 RESID 30 (L): CB 42.339 42.339 42.001 0.338 RESID 30 (L): H 8.677 8.677 8.816 -0.139 RESID 31 (R): N 120.629 120.629 118.893 1.736 RESID 31 (R): HA 4.105 4.105 3.911 0.194 RESID 31 (R): CA 59.340 59.340 60.373 -1.033 RESID 31 (R): CB 30.044 30.044 29.750 0.294 RESID 31 (R): H 8.227 8.227 8.563 -0.336 RESID 32 (D): N 120.233 120.233 120.024 0.209 RESID 32 (D): HA 4.484 4.484 4.381 0.103 RESID 32 (D): CA 57.199 57.199 58.010 -0.811 RESID 32 (D): CB 40.202 40.202 40.429 -0.228 RESID 32 (D): H 8.407 8.407 7.725 0.682 RESID 33 (A): N 121.939 121.939 122.170 -0.231 RESID 33 (A): HA 4.321 4.321 3.904 0.417 RESID 33 (A): CA 54.207 54.207 55.253 -1.046 RESID 33 (A): CB 18.738 18.738 18.478 0.260 RESID 33 (A): H 8.057 8.057 7.516 0.541 RESID 34 (Q): N 114.736 114.736 117.611 -2.875 RESID 34 (Q): HA 4.248 4.248 4.028 0.220 RESID 34 (Q): CA 56.567 56.567 59.087 -2.520 RESID 34 (Q): CB 29.743 29.743 28.898 0.845 RESID 34 (Q): H 7.746 7.746 8.624 -0.878 RESID 35 (K): N 120.534 120.534 117.980 2.554 RESID 35 (K): HA 4.232 4.232 4.215 0.017 RESID 35 (K): CA 57.427 57.427 58.052 -0.625 RESID 35 (K): CB 32.887 32.887 32.639 0.248 RESID 35 (K): H 7.570 7.570 7.879 -0.309 RESID 36 (D): N 120.943 120.943 120.517 0.426 RESID 36 (D): HA 4.595 4.595 4.333 0.262 RESID 36 (D): CA 54.983 54.983 57.043 -2.060 RESID 36 (D): CB 41.129 41.129 40.865 0.264 RESID 36 (D): H 8.375 8.375 8.493 -0.118 RESID 37 (K): N 122.598 122.598 118.433 4.165 RESID 37 (K): HA 4.365 4.365 3.951 0.414 RESID 37 (K): CA 56.725 56.725 58.417 -1.692 RESID 37 (K): CB 32.823 32.823 32.981 -0.158 RESID 37 (K): H 8.446 8.446 7.497 0.949 RESID 38 (S): N 115.849 115.849 112.388 3.461 RESID 38 (S): HA 4.423 4.423 4.151 0.272 RESID 38 (S): CA 59.193 59.193 58.806 0.387 RESID 38 (S): CB 63.744 63.744 63.273 0.471 RESID 38 (S): H 8.392 8.392 8.207 0.185 RESID 39 (S): N 117.258 117.258 117.069 0.189 RESID 39 (S): HA 4.445 4.445 4.580 -0.135 RESID 39 (S): CA 58.933 58.933 57.956 0.977 RESID 39 (S): CB 63.711 63.711 63.651 0.060 RESID 39 (S): H 8.283 8.283 8.340 -0.057 RESID 40 (K): N 122.427 122.427 123.087 -0.660 RESID 40 (K): HA 4.321 4.321 3.941 0.380 RESID 40 (K): CA 56.847 56.847 57.342 -0.495 RESID 40 (K): CB 32.764 32.764 30.533 2.231 RESID 40 (K): H 8.263 8.263 8.826 -0.563 RESID 41 (L): N 121.281 121.281 119.459 1.822 RESID 41 (L): HA 4.308 4.308 4.453 -0.145 RESID 41 (L): CA 55.335 55.335 56.017 -0.682 RESID 41 (L): CB 42.212 42.212 43.571 -1.359 RESID 41 (L): H 8.068 8.068 8.386 -0.318 RESID 42 (A): N 123.964 123.964 121.398 2.566 RESID 42 (A): HA 4.274 4.274 4.644 -0.370 RESID 42 (A): CA 52.851 52.851 51.460 1.391 RESID 42 (A): CB 19.135 19.135 20.587 -1.452 RESID 42 (A): H 8.111 8.111 8.144 -0.033 RESID 43 (A): N 122.146 122.146 121.101 1.045 RESID 43 (A): HA 4.297 4.297 4.617 -0.320 RESID 43 (A): CA 52.727 52.727 51.306 1.421 RESID 43 (A): CB 19.318 19.318 20.167 -0.849 RESID 43 (A): H 8.101 8.101 7.934 0.167 RESID 44 (K): N 119.454 119.454 120.075 -0.621 RESID 44 (K): HA 4.349 4.349 3.963 0.386 RESID 44 (K): CA 56.267 56.267 56.524 -0.257 RESID 44 (K): CB 32.825 32.825 31.915 0.910 RESID 44 (K): H 8.198 8.198 8.454 -0.256 RESID 45 (S): N 116.660 116.660 113.989 2.671 RESID 45 (S): HA 4.368 4.368 4.367 0.001 RESID 45 (S): CA 58.477 58.477 59.001 -0.524 RESID 45 (S): CB 64.063 64.063 63.915 0.148 RESID 45 (S): H 8.251 8.251 8.437 -0.186 RESID 46 (N): N 120.516 120.516 121.380 -0.864 RESID 46 (N): HA 4.361 4.361 4.298 0.063 RESID 46 (N): CA 54.657 54.657 55.271 -0.614 RESID 46 (N): CB 37.649 37.649 37.721 -0.072 RESID 46 (N): H 8.498 8.498 8.610 -0.112 RESID 47 (E): N 117.964 117.964 117.373 0.591 RESID 47 (E): HA 3.350 3.350 2.925 0.425 RESID 47 (E): CA 59.213 59.213 58.981 0.232 RESID 47 (E): CB 28.998 28.998 29.019 -0.021 RESID 47 (E): H 8.016 8.016 8.284 -0.268 RESID 48 (Q): N 119.468 119.468 119.238 0.230 RESID 48 (Q): HA 4.250 4.250 4.048 0.202 RESID 48 (Q): CA 58.529 58.529 58.053 0.476 RESID 48 (Q): CB 28.902 28.902 28.178 0.724 RESID 48 (Q): H 7.892 7.892 7.632 0.260 RESID 49 (L): N 120.145 120.145 119.307 0.838 RESID 49 (L): HA 4.232 4.232 4.007 0.225 RESID 49 (L): CA 57.479 57.479 57.757 -0.278 RESID 49 (L): CB 41.391 41.391 41.618 -0.227 RESID 49 (L): H 7.699 7.699 7.585 0.114 RESID 50 (W): N 119.596 119.596 117.543 2.053 RESID 50 (W): HA 4.520 4.520 4.486 0.034 RESID 50 (W): CA 58.353 58.353 57.237 1.116 RESID 50 (W): CB 28.880 28.880 28.007 0.873 RESID 50 (W): H 8.385 8.385 7.207 1.178 RESID 51 (E): N 119.362 119.362 118.300 1.062 RESID 51 (E): HA 4.145 4.145 4.138 0.007 RESID 51 (E): CA 60.035 60.035 59.525 0.510 RESID 51 (E): CB 29.675 29.675 29.260 0.415 RESID 51 (E): H 8.223 8.223 7.853 0.370 RESID 52 (I): N 119.018 119.018 120.174 -1.156 RESID 52 (I): HA 3.673 3.673 3.732 -0.059 RESID 52 (I): CA 65.511 65.511 65.232 0.279 RESID 52 (I): CB 38.532 38.532 37.996 0.536 RESID 52 (I): H 7.801 7.801 7.782 0.019 RESID 53 (M): N 118.133 118.133 116.640 1.493 RESID 53 (M): HA 4.452 4.452 4.035 0.417 RESID 53 (M): CA 58.216 58.216 58.622 -0.406 RESID 53 (M): CB 31.838 31.838 31.797 0.040 RESID 53 (M): H 8.411 8.411 7.523 0.888 RESID 54 (Q): N 120.855 120.855 118.783 2.072 RESID 54 (Q): HA 4.333 4.333 4.051 0.282 RESID 54 (Q): CA 59.004 59.004 58.660 0.344 RESID 54 (Q): CB 27.824 27.824 28.850 -1.026 RESID 54 (Q): H 8.860 8.860 8.264 0.596 RESID 55 (L): N 122.788 122.788 120.148 2.640 RESID 55 (L): HA 4.302 4.302 4.193 0.109 RESID 55 (L): CA 58.685 58.685 58.076 0.609 RESID 55 (L): CB 42.695 42.695 41.807 0.888 RESID 55 (L): H 8.298 8.298 8.023 0.275 RESID 56 (H): N 118.426 118.426 117.701 0.725 RESID 56 (H): HA 4.317 4.317 4.167 0.150 RESID 56 (H): CA 60.732 60.732 59.960 0.772 RESID 56 (H): CB 30.530 30.530 29.550 0.980 RESID 56 (H): H 8.416 8.416 7.798 0.618 RESID 57 (H): N 121.197 121.197 119.136 2.061 RESID 57 (H): HA 4.318 4.318 4.458 -0.140 RESID 57 (H): CA 60.739 60.739 59.079 1.660 RESID 57 (H): CB 28.726 28.726 30.179 -1.453 RESID 57 (H): H 8.608 8.608 8.130 0.478 RESID 58 (Q): N 118.739 118.739 118.664 0.075 RESID 58 (Q): HA 4.202 4.202 4.148 0.054 RESID 58 (Q): CA 59.507 59.507 59.591 -0.084 RESID 58 (Q): CB 29.111 29.111 28.378 0.733 RESID 58 (Q): H 9.206 9.206 8.651 0.555 RESID 59 (R): N 122.498 122.498 119.505 2.993 RESID 59 (R): HA 3.437 3.437 3.916 -0.479 RESID 59 (R): CA 60.361 60.361 58.862 1.499 RESID 59 (R): H 8.623 8.623 7.972 0.651 RESID 60 (S): N 114.930 114.930 115.260 -0.330 RESID 60 (S): HA 4.515 4.515 4.311 0.204 RESID 60 (S): CA 64.832 64.832 61.549 3.283 RESID 60 (S): CB 63.583 63.583 63.172 0.410 RESID 60 (S): H 7.993 7.993 8.323 -0.330 RESID 61 (R): N 124.417 124.417 122.722 1.695 RESID 61 (R): HA 4.204 4.204 4.113 0.091 RESID 61 (R): CA 58.852 58.852 58.887 -0.035 RESID 61 (R): CB 29.077 29.077 29.875 -0.798 RESID 61 (R): H 9.569 9.569 8.615 0.954 RESID 62 (Y): N 124.484 124.484 121.706 2.778 RESID 62 (Y): HA 4.676 4.676 4.337 0.339 RESID 62 (Y): CA 61.006 61.006 62.143 -1.137 RESID 62 (Y): CB 38.392 38.392 38.603 -0.211 RESID 62 (Y): H 8.622 8.622 8.412 0.210 RESID 63 (I): N 119.789 119.789 119.084 0.705 RESID 63 (I): HA 3.492 3.492 3.719 -0.227 RESID 63 (I): CA 65.693 65.693 65.679 0.014 RESID 63 (I): CB 38.023 38.023 38.172 -0.149 RESID 63 (I): H 7.588 7.588 8.530 -0.942 RESID 64 (Y): N 120.485 120.485 121.123 -0.638 RESID 64 (Y): HA 4.577 4.577 4.242 0.335 RESID 64 (Y): CA 61.759 61.759 62.338 -0.579 RESID 64 (Y): CB 39.772 39.772 38.574 1.198 RESID 64 (Y): H 9.166 9.166 9.135 0.031 RESID 65 (T): N 117.072 117.072 117.425 -0.353 RESID 65 (T): HA 3.562 3.562 3.991 -0.429 RESID 65 (T): CA 67.016 67.016 67.577 -0.561 RESID 65 (T): CB 68.711 68.711 68.849 -0.138 RESID 65 (T): H 8.987 8.987 8.792 0.195 RESID 66 (L): N 122.107 122.107 120.375 1.732 RESID 66 (L): HA 3.782 3.782 4.247 -0.465 RESID 66 (L): CA 58.476 58.476 58.127 0.349 RESID 66 (L): CB 43.183 43.183 40.996 2.187 RESID 66 (L): H 8.286 8.286 7.645 0.641 RESID 67 (Y): N 115.264 115.264 119.297 -4.033 RESID 67 (Y): HA 4.344 4.344 4.049 0.295 RESID 67 (Y): CA 60.830 60.830 61.390 -0.560 RESID 67 (Y): CB 40.376 40.376 39.388 0.988 RESID 67 (Y): H 7.983 7.983 8.044 -0.061 RESID 68 (Y): N 113.945 113.945 116.582 -2.637 RESID 68 (Y): HA 3.699 3.699 4.217 -0.518 RESID 68 (Y): CA 62.030 62.030 60.309 1.721 RESID 68 (Y): CB 38.046 38.046 38.698 -0.652 RESID 68 (Y): H 8.297 8.297 8.235 0.062 RESID 69 (K): N 114.346 114.346 118.493 -4.147 RESID 69 (K): HA 4.564 4.564 4.424 0.140 RESID 69 (K): CA 56.821 56.821 56.664 0.157 RESID 69 (K): CB 31.980 31.980 33.697 -1.717 RESID 69 (K): H 7.084 7.084 7.578 -0.494 RESID 70 (R): N 114.676 114.676 119.895 -5.219 RESID 70 (R): HA 4.251 4.251 4.108 0.143 RESID 70 (R): CA 56.314 56.314 57.378 -1.064 RESID 70 (R): CB 31.128 31.128 30.652 0.476 RESID 70 (R): H 8.178 8.178 8.159 0.019 RESID 71 (K): N 115.371 115.371 115.677 -0.306 RESID 71 (K): HA 4.036 4.036 3.786 0.250 RESID 71 (K): CA 57.121 57.121 56.927 0.194 RESID 71 (K): CB 28.897 28.897 30.434 -1.537 RESID 71 (K): H 6.843 6.843 7.776 -0.933 RESID 72 (A): N 117.701 117.701 120.385 -2.684 RESID 72 (A): HA 4.395 4.395 4.457 -0.062 RESID 72 (A): CA 52.597 52.597 51.936 0.661 RESID 72 (A): CB 21.560 21.560 19.844 1.716 RESID 72 (A): H 8.560 8.560 7.642 0.918 RESID 73 (I): N 107.605 107.605 117.487 -9.882 RESID 73 (I): CB 42.724 42.724 41.524 1.200 RESID 73 (I): H 7.074 7.074 7.347 -0.273 RESID 74 (S): N 118.425 118.425 118.703 -0.278 RESID 74 (S): HA 4.484 4.484 4.894 -0.410 RESID 74 (S): CA 57.082 57.082 56.976 0.106 RESID 74 (S): CB 65.396 65.396 65.955 -0.559 RESID 74 (S): H 8.797 8.797 8.345 0.452 RESID 75 (K): N 121.891 121.891 124.964 -3.073 RESID 75 (K): HA 3.851 3.851 4.169 -0.318 RESID 75 (K): CA 59.624 59.624 59.758 -0.134 RESID 75 (K): CB 32.368 32.368 32.472 -0.104 RESID 75 (K): H 9.024 9.024 9.186 -0.162 RESID 76 (D): N 115.908 115.908 119.677 -3.769 RESID 76 (D): HA 4.423 4.423 4.443 -0.020 RESID 76 (D): CA 57.362 57.362 57.630 -0.268 RESID 76 (D): CB 40.391 40.391 40.479 -0.088 RESID 76 (D): H 8.161 8.161 7.825 0.336 RESID 77 (L): N 121.705 121.705 121.209 0.496 RESID 77 (L): HA 4.180 4.180 4.148 0.032 RESID 77 (L): CA 57.818 57.818 57.967 -0.149 RESID 77 (L): H 8.345 8.345 7.538 0.807 RESID 78 (Y): N 121.511 121.511 120.346 1.165 RESID 78 (Y): HA 3.789 3.789 4.040 -0.251 RESID 78 (Y): CA 62.857 62.857 60.710 2.147 RESID 78 (Y): CB 38.369 38.369 37.840 0.529 RESID 78 (Y): H 8.598 8.598 8.648 -0.050 RESID 79 (D): N 117.189 117.189 119.925 -2.736 RESID 79 (D): HA 4.066 4.066 4.008 0.058 RESID 79 (D): CA 57.219 57.219 57.197 0.023 RESID 79 (D): CB 40.003 40.003 40.593 -0.591 RESID 79 (D): H 9.106 9.106 8.654 0.452 RESID 80 (W): N 123.400 123.400 121.730 1.670 RESID 80 (W): HA 4.160 4.160 4.145 0.015 RESID 80 (W): CA 62.368 62.368 61.638 0.730 RESID 80 (W): CB 29.969 29.969 29.390 0.579 RESID 80 (W): H 7.931 7.931 8.506 -0.575 RESID 81 (L): N 119.674 119.674 118.664 1.010 RESID 81 (L): HA 3.971 3.971 2.687 1.284 RESID 81 (L): CA 58.294 58.294 57.407 0.887 RESID 81 (L): CB 41.818 41.818 41.608 0.210 RESID 81 (L): H 8.814 8.814 7.558 1.256 RESID 82 (I): N 118.746 118.746 116.754 1.992 RESID 82 (I): HA 3.861 3.861 3.696 0.165 RESID 82 (I): CA 62.734 62.734 63.017 -0.283 RESID 82 (I): CB 36.236 36.236 36.810 -0.574 RESID 82 (I): H 7.886 7.886 7.466 0.420 RESID 83 (K): N 124.819 124.819 119.749 5.070 RESID 83 (K): HA 3.911 3.911 4.091 -0.180 RESID 83 (K): CA 59.643 59.643 58.164 1.479 RESID 83 (K): CB 32.027 32.027 32.867 -0.841 RESID 83 (K): H 8.224 8.224 7.982 0.242 RESID 84 (E): N 115.404 115.404 117.981 -2.577 RESID 84 (E): HA 3.841 3.841 4.249 -0.408 RESID 84 (E): CA 55.582 55.582 55.019 0.563 RESID 84 (E): CB 29.459 29.459 28.508 0.951 RESID 84 (E): H 8.138 8.138 7.531 0.607 RESID 85 (K): N 111.563 111.563 118.609 -7.046 RESID 85 (K): HA 3.820 3.820 3.925 -0.105 RESID 85 (K): CA 57.890 57.890 57.178 0.712 RESID 85 (K): CB 28.005 28.005 30.761 -2.756 RESID 85 (K): H 7.719 7.719 7.770 -0.051 RESID 86 (Y): N 116.916 116.916 120.424 -3.508 RESID 86 (Y): HA 4.137 4.137 4.504 -0.367 RESID 86 (Y): CA 61.228 61.228 59.021 2.207 RESID 86 (Y): CB 39.535 39.535 40.185 -0.650 RESID 86 (Y): H 8.521 8.521 7.958 0.563 RESID 87 (A): N 113.715 113.715 119.661 -5.946 RESID 87 (A): HA 4.738 4.738 4.336 0.402 RESID 87 (A): CA 49.121 49.121 50.466 -1.345 RESID 87 (A): CB 23.295 23.295 21.222 2.073 RESID 87 (A): H 6.959 6.959 7.897 -0.939 RESID 88 (D): N 119.344 119.344 119.543 -0.199 RESID 88 (D): HA 4.544 4.544 4.885 -0.341 RESID 88 (D): CA 52.714 52.714 53.378 -0.664 RESID 88 (D): CB 41.845 41.845 41.792 0.053 RESID 88 (D): H 7.870 7.870 8.559 -0.689 RESID 89 (K): N 125.312 125.312 126.221 -0.909 RESID 89 (K): HA 3.834 3.834 4.074 -0.240 RESID 89 (K): CA 59.409 59.409 59.716 -0.307 RESID 89 (K): CB 32.848 32.848 32.575 0.273 RESID 89 (K): H 8.467 8.467 8.742 -0.275 RESID 90 (L): N 119.899 119.899 120.198 -0.299 RESID 90 (L): HA 4.023 4.023 4.026 -0.003 RESID 90 (L): CA 57.049 57.049 57.861 -0.812 RESID 90 (L): CB 41.099 41.099 41.652 -0.553 RESID 90 (L): H 8.076 8.076 8.007 0.069 RESID 91 (L): N 123.148 123.148 120.229 2.919 RESID 91 (L): HA 3.498 3.498 3.714 -0.216 RESID 91 (L): CA 56.971 56.971 57.785 -0.814 RESID 91 (L): CB 41.823 41.823 41.734 0.089 RESID 91 (L): H 7.120 7.120 7.527 -0.407 RESID 92 (I): N 116.780 116.780 118.865 -2.085 RESID 92 (I): HA 3.265 3.265 3.865 -0.600 RESID 92 (I): CA 65.178 65.178 65.535 -0.357 RESID 92 (I): CB 38.209 38.209 37.807 0.402 RESID 92 (I): H 7.384 7.384 8.050 -0.666 RESID 93 (A): N 117.061 117.061 122.436 -5.375 RESID 93 (A): HA 3.930 3.930 4.053 -0.123 RESID 93 (A): CA 54.839 54.839 55.530 -0.691 RESID 93 (A): CB 18.125 18.125 18.149 -0.024 RESID 93 (A): H 7.437 7.437 8.571 -1.134 RESID 94 (K): N 116.036 116.036 118.751 -2.715 RESID 94 (K): HA 3.803 3.803 3.586 0.217 RESID 94 (K): CA 56.945 56.945 58.410 -1.465 RESID 94 (K): CB 31.047 31.047 31.593 -0.546 RESID 94 (K): H 7.012 7.012 7.592 -0.580 RESID 95 (W): N 118.700 118.700 116.849 1.851 RESID 95 (W): HA 4.814 4.814 4.539 0.275 RESID 95 (W): CA 57.136 57.136 59.081 -1.945 RESID 95 (W): CB 28.171 28.171 29.063 -0.892 RESID 95 (W): H 7.611 7.611 7.546 0.065 RESID 96 (R): N 113.031 113.031 116.731 -3.700 RESID 96 (R): HA 4.233 4.233 4.150 0.083 RESID 96 (R): CA 56.234 56.234 58.408 -2.175 RESID 96 (R): CB 30.245 30.245 30.393 -0.148 RESID 96 (R): H 7.066 7.066 7.727 -0.661 RESID 97 (K): N 123.252 123.252 119.163 4.089 RESID 97 (K): HA 4.634 4.634 4.292 0.342 RESID 97 (K): CA 54.937 54.937 57.023 -2.086 RESID 97 (K): CB 34.166 34.166 32.811 1.355 RESID 97 (K): H 8.467 8.467 7.988 0.479 RESID 98 (T): N 119.993 119.993 115.233 4.760 RESID 98 (T): HA 4.224 4.224 4.446 -0.222 RESID 98 (T): CA 64.670 64.670 62.234 2.436 RESID 98 (T): CB 69.200 69.200 69.340 -0.140 RESID 98 (T): H 8.329 8.329 8.266 0.063 RESID 99 (G): N 116.645 116.645 113.702 2.943 RESID 99 (G): CA 45.047 45.047 44.765 0.282 RESID 99 (G): H 9.273 9.273 8.759 0.514 RESID 100 (Y): N 120.784 120.784 120.023 0.761 RESID 100 (Y): HA 4.704 4.704 4.802 -0.098 RESID 100 (Y): CA 57.697 57.697 55.877 1.820 RESID 100 (Y): CB 39.413 39.413 37.361 2.051 RESID 100 (Y): H 8.457 8.457 8.135 0.322 RESID 101 (E): N 119.482 119.482 122.257 -2.775 RESID 101 (E): HA 4.601 4.601 4.449 0.152 RESID 101 (E): CA 61.207 61.207 57.153 4.054 RESID 101 (E): CB 29.648 29.648 30.541 -0.893 RESID 101 (E): H 9.836 9.836 8.652 1.184 RESID 102 (K): N 115.179 115.179 121.534 -6.355 RESID 102 (K): HA 4.295 4.295 4.553 -0.258 RESID 102 (K): CA 54.207 54.207 55.235 -1.028 RESID 102 (K): CB 32.489 32.489 31.924 0.565 RESID 102 (K): H 8.291 8.291 7.969 0.322 RESID 103 (L): N 119.637 119.637 122.730 -3.093 RESID 103 (L): HA 4.385 4.385 4.911 -0.526 RESID 103 (L): CA 56.549 56.549 54.277 2.272 RESID 103 (L): CB 43.864 43.864 44.862 -0.998 RESID 103 (L): H 7.642 7.642 8.113 -0.471 RESID 104 (C): N 129.651 129.651 121.303 8.348 RESID 104 (C): HA 4.498 4.498 5.018 -0.520 RESID 104 (C): CA 58.076 58.076 58.638 -0.562 RESID 104 (C): CB 32.301 32.301 28.302 3.999 RESID 104 (C): H 8.638 8.638 8.912 -0.274 RESID 105 (C): N 120.206 120.206 118.385 1.821 RESID 105 (C): HA 4.806 4.806 4.874 -0.068 RESID 105 (C): CA 58.271 58.271 57.064 1.207 RESID 105 (C): CB 32.062 32.062 30.307 1.755 RESID 105 (C): H 8.158 8.158 8.063 0.095 RESID 106 (L): N 115.513 115.513 120.900 -5.387 RESID 106 (L): HA 4.054 4.054 4.297 -0.243 RESID 106 (L): CA 56.110 56.110 56.743 -0.633 RESID 106 (L): CB 41.227 41.227 42.381 -1.154 RESID 106 (L): H 8.466 8.466 8.405 0.061 RESID 107 (R): N 122.711 122.711 118.377 4.334 RESID 107 (R): HA 3.993 3.993 4.313 -0.320 RESID 107 (R): CA 58.311 58.311 56.495 1.816 RESID 107 (R): CB 28.965 28.965 29.719 -0.754 RESID 107 (R): H 8.131 8.131 8.141 -0.010 RESID 108 (C): N 119.055 119.055 118.086 0.969 RESID 108 (C): HA 4.101 4.101 4.792 -0.691 RESID 108 (C): CA 63.936 63.936 57.880 6.056 RESID 108 (C): CB 30.934 30.934 27.887 3.047 RESID 108 (C): H 8.010 8.010 8.025 -0.015 RESID 109 (I): N 107.315 107.315 112.650 -5.335 RESID 109 (I): HA 4.684 4.684 4.471 0.213 RESID 109 (I): CA 60.483 60.483 61.185 -0.702 RESID 109 (I): CB 38.320 38.320 38.966 -0.646 RESID 109 (I): H 7.105 7.105 7.528 -0.423 RESID 110 (Q): N 122.468 122.468 121.402 1.066 RESID 110 (Q): HA 4.268 4.268 4.658 -0.390 RESID 110 (Q): CA 55.981 55.981 54.654 1.327 RESID 110 (Q): CB 29.656 29.656 31.750 -2.094 RESID 110 (Q): H 7.156 7.156 8.068 -0.912 RESID 111 (K): N 124.650 124.650 121.248 3.402 RESID 111 (K): HA 4.246 4.246 5.016 -0.770 RESID 111 (K): CA 56.546 56.546 54.980 1.566 RESID 111 (K): CB 32.846 32.846 35.544 -2.699 RESID 111 (K): H 8.522 8.522 8.422 0.100 RESID 112 (N): N 120.972 120.972 118.701 2.271 RESID 112 (N): HA 4.778 4.778 4.919 -0.141 RESID 112 (N): CA 52.902 52.902 52.583 0.319 RESID 112 (N): CB 39.328 39.328 41.506 -2.178 RESID 112 (N): H 8.360 8.360 8.595 -0.235 RESID 113 (E): N 121.710 121.710 118.981 2.729 RESID 113 (E): HA 4.248 4.248 4.002 0.246 RESID 113 (E): CA 58.611 58.611 57.745 0.866 RESID 113 (E): CB 29.590 29.590 29.988 -0.398 RESID 113 (E): H 9.023 9.023 8.724 0.299 RESID 114 (T): N 112.186 112.186 116.493 -4.307 RESID 114 (T): HA 4.321 4.321 4.423 -0.102 RESID 114 (T): CA 63.161 63.161 62.314 0.847 RESID 114 (T): CB 69.481 69.481 69.185 0.296 RESID 114 (T): H 8.112 8.112 8.428 -0.316 RESID 115 (N): N 119.112 119.112 124.001 -4.889 RESID 115 (N): HA 4.829 4.829 4.341 0.488 RESID 115 (N): CA 53.110 53.110 54.395 -1.285 RESID 115 (N): CB 38.659 38.659 37.974 0.685 RESID 115 (N): H 8.047 8.047 9.073 -1.026 RESID 116 (N): N 117.175 117.175 116.098 1.077 RESID 116 (N): HA 4.615 4.615 4.792 -0.177 RESID 116 (N): CA 53.965 53.965 53.227 0.738 RESID 116 (N): CB 38.173 38.173 39.380 -1.207 RESID 116 (N): H 8.364 8.364 8.479 -0.115 RESID 117 (G): N 107.294 107.294 106.918 0.376 RESID 117 (G): CA 45.882 45.882 43.948 1.934 RESID 117 (G): H 8.264 8.264 7.777 0.487 RESID 118 (S): N 115.475 115.475 117.532 -2.057 RESID 118 (S): HA 4.586 4.586 4.773 -0.187 RESID 118 (S): CA 57.974 57.974 57.832 0.142 RESID 118 (S): CB 64.479 64.479 63.654 0.825 RESID 118 (S): H 7.905 7.905 8.559 -0.654 RESID 119 (T): N 111.360 111.360 118.454 -7.094 RESID 119 (T): HA 4.450 4.450 4.753 -0.303 RESID 119 (T): CA 61.215 61.215 61.216 -0.001 RESID 119 (T): CB 70.569 70.569 71.447 -0.878 RESID 119 (T): H 8.044 8.044 8.203 -0.159 RESID 120 (C): N 122.708 122.708 121.966 0.742 RESID 120 (C): HA 4.255 4.255 4.731 -0.476 RESID 120 (C): CA 61.469 61.469 57.905 3.564 RESID 120 (C): CB 30.892 30.892 28.943 1.949 RESID 120 (C): H 8.045 8.045 8.511 -0.466 RESID 121 (I): N 132.463 132.463 123.942 8.521 RESID 121 (I): HA 4.025 4.025 3.810 0.215 RESID 121 (I): CA 63.353 63.353 63.199 0.154 RESID 121 (I): CB 38.222 38.222 37.581 0.641 RESID 121 (I): H 8.237 8.237 8.376 -0.139 RESID 122 (C): N 123.931 123.931 117.921 6.010 RESID 122 (C): HA 4.233 4.233 4.196 0.037 RESID 122 (C): CA 60.230 60.230 60.533 -0.303 RESID 122 (C): CB 30.602 30.602 26.034 4.568 RESID 122 (C): H 9.355 9.355 7.503 1.852 RESID 123 (R): N 119.561 119.561 120.683 -1.122 RESID 123 (R): HA 4.150 4.150 4.338 -0.188 RESID 123 (R): CA 53.177 53.177 58.299 -5.122 RESID 123 (R): CB 27.961 27.961 30.619 -2.658 RESID 123 (R): H 7.677 7.677 7.626 0.051 RESID 124 (V): N 122.794 122.794 121.023 1.771 RESID 124 (V): HA 4.081 4.081 4.093 -0.012 RESID 124 (V): CA 60.647 60.647 60.682 -0.035 RESID 124 (V): CB 32.857 32.857 31.183 1.673 RESID 124 (V): H 7.578 7.578 7.409 0.169 RESID 125 (P): HA 4.263 4.263 4.484 -0.221 RESID 125 (P): CA 63.268 63.268 62.306 0.962 RESID 125 (P): CB 32.379 32.379 32.813 -0.434 RESID 126 (R): N 128.350 128.350 120.093 8.257 RESID 126 (R): HA 3.912 3.912 4.023 -0.111 RESID 126 (R): CA 59.653 59.653 59.278 0.375 RESID 126 (R): CB 29.339 29.339 29.116 0.223 RESID 126 (R): H 9.534 9.534 8.697 0.837 RESID 127 (A): N 119.169 119.169 120.117 -0.948 RESID 127 (A): HA 4.192 4.192 4.275 -0.083 RESID 127 (A): CA 55.227 55.227 55.190 0.037 RESID 127 (A): CB 18.363 18.363 18.211 0.152 RESID 127 (A): H 9.263 9.263 8.186 1.077 RESID 128 (Q): N 117.345 117.345 118.580 -1.235 RESID 128 (Q): HA 4.209 4.209 4.078 0.131 RESID 128 (Q): CA 58.506 58.506 58.480 0.026 RESID 128 (Q): CB 28.220 28.220 28.271 -0.051 RESID 128 (Q): H 7.448 7.448 8.295 -0.847 RESID 129 (L): N 120.561 120.561 120.227 0.334 RESID 129 (L): HA 4.088 4.088 3.879 0.209 RESID 129 (L): CA 57.952 57.952 57.956 -0.004 RESID 129 (L): CB 41.817 41.817 41.847 -0.030 RESID 129 (L): H 7.622 7.622 7.522 0.100 RESID 130 (E): N 119.122 119.122 118.567 0.555 RESID 130 (E): HA 3.956 3.956 3.885 0.071 RESID 130 (E): CA 59.353 59.353 59.608 -0.255 RESID 130 (E): CB 29.337 29.337 29.324 0.013 RESID 130 (E): H 8.656 8.656 8.456 0.200 RESID 131 (E): N 121.469 121.469 118.999 2.470 RESID 131 (E): HA 4.163 4.163 3.984 0.179 RESID 131 (E): CA 59.288 59.288 59.455 -0.167 RESID 131 (E): CB 29.422 29.422 29.559 -0.137 RESID 131 (E): H 7.922 7.922 7.737 0.185 RESID 132 (E): N 119.241 119.241 118.892 0.349 RESID 132 (E): HA 3.998 3.998 4.039 -0.041 RESID 132 (E): CA 59.327 59.327 59.108 0.219 RESID 132 (E): CB 29.421 29.421 29.413 0.008 RESID 132 (E): H 8.099 8.099 7.626 0.473 RESID 133 (A): N 121.302 121.302 121.652 -0.350 RESID 133 (A): HA 4.053 4.053 4.029 0.024 RESID 133 (A): CA 54.973 54.973 54.975 -0.002 RESID 133 (A): CB 18.154 18.154 18.274 -0.120 RESID 133 (A): H 7.795 7.795 7.465 0.330 RESID 134 (R): N 118.757 118.757 118.204 0.553 RESID 134 (R): HA 4.143 4.143 3.991 0.152 RESID 134 (R): CA 59.438 59.438 59.439 -0.001 RESID 134 (R): CB 30.148 30.148 30.007 0.141 RESID 134 (R): H 8.145 8.145 7.707 0.438 RESID 135 (K): N 119.496 119.496 119.854 -0.358 RESID 135 (K): HA 4.073 4.073 4.113 -0.040 RESID 135 (K): CA 59.327 59.327 58.859 0.467 RESID 135 (K): CB 32.539 32.539 32.426 0.113 RESID 135 (K): H 8.036 8.036 7.714 0.322 RESID 136 (K): N 116.645 116.645 116.699 -0.054 RESID 136 (K): HA 4.362 4.362 4.484 -0.122 RESID 136 (K): CA 56.575 56.575 55.092 1.483 RESID 136 (K): CB 33.629 33.629 32.610 1.019 RESID 136 (K): H 7.682 7.682 7.459 0.223 RESID 137 (G): N 109.349 109.349 109.482 -0.133 RESID 137 (G): CA 46.358 46.358 46.226 0.132 RESID 137 (G): H 8.064 8.064 7.746 0.318 RESID 138 (T): N 112.870 112.870 113.136 -0.266 RESID 138 (T): HA 4.735 4.735 4.611 0.124 RESID 138 (T): CA 59.308 59.308 60.349 -1.041 RESID 138 (T): CB 70.755 70.755 71.176 -0.421 RESID 138 (T): H 8.111 8.111 8.010 0.101 RESID 139 (Q): N 118.177 118.177 120.166 -1.989 RESID 139 (Q): HA 4.609 4.609 4.645 -0.036 RESID 139 (Q): CA 54.435 54.435 54.964 -0.529 RESID 139 (Q): CB 30.777 30.777 31.001 -0.224 RESID 139 (Q): H 8.227 8.227 8.278 -0.051 RESID 140 (V): N 123.601 123.601 119.760 3.841 RESID 140 (V): HA 3.790 3.790 4.361 -0.571 RESID 140 (V): CA 63.934 63.934 61.143 2.791 RESID 140 (V): CB 32.154 32.154 35.062 -2.908 RESID 140 (V): H 8.839 8.839 8.171 0.668 RESID 141 (S): HA 4.524 4.524 4.512 0.012 RESID 141 (S): CA 57.841 57.841 58.410 -0.569 RESID 141 (S): CB 64.174 64.174 63.488 0.686 RESID 142 (F): N 123.726 123.726 125.152 -1.426 RESID 142 (F): HA 4.458 4.458 4.770 -0.312 RESID 142 (F): CA 58.673 58.673 58.166 0.507 RESID 142 (F): CB 40.055 40.055 40.574 -0.519 RESID 142 (F): H 7.534 7.534 8.228 -0.694 RESID 143 (H): N 126.548 126.548 118.511 8.037 RESID 143 (H): HA 4.336 4.336 4.277 0.059 RESID 143 (H): CA 56.837 56.837 56.075 0.762 RESID 143 (H): CB 31.949 31.949 31.635 0.314 RESID 143 (H): H 8.308 8.308 7.350 0.958 RESID 144 (Q): N 115.094 115.094 116.295 -1.201 RESID 144 (Q): HA 4.433 4.433 4.583 -0.150 RESID 144 (Q): CA 54.210 54.210 53.264 0.946 RESID 144 (Q): CB 32.925 32.925 31.905 1.020 RESID 144 (Q): H 7.203 7.203 7.017 0.186 RESID 145 (C): N 123.088 123.088 119.265 3.823 RESID 145 (C): HA 4.961 4.961 5.059 -0.098 RESID 145 (C): CA 57.978 57.978 56.970 1.008 RESID 145 (C): CB 33.555 33.555 29.907 3.648 RESID 145 (C): H 8.668 8.668 8.527 0.141 RESID 146 (V): N 113.265 113.265 118.702 -5.437 RESID 146 (V): HA 4.238 4.238 4.216 0.022 RESID 146 (V): CA 64.001 64.001 65.131 -1.130 RESID 146 (V): CB 32.157 32.157 31.626 0.531 RESID 146 (V): H 8.198 8.198 8.415 -0.217 RESID 147 (H): N 120.556 120.556 119.855 0.701 RESID 147 (H): HA 4.604 4.604 4.350 0.254 RESID 147 (H): CA 58.708 58.708 58.489 0.219 RESID 147 (H): CB 32.204 32.204 29.288 2.916 RESID 147 (H): H 7.151 7.151 8.320 -1.169 RESID 148 (C): N 112.110 112.110 112.219 -0.109 RESID 148 (C): HA 4.889 4.889 4.818 0.071 RESID 148 (C): CA 57.952 57.952 55.577 2.375 RESID 148 (C): CB 32.956 32.956 30.311 2.645 RESID 148 (C): H 7.413 7.413 7.286 0.127 RESID 149 (G): N 112.797 112.797 108.228 4.569 RESID 149 (G): CA 45.327 45.327 44.412 0.915 RESID 149 (G): H 6.949 6.949 8.350 -1.401 RESID 150 (C): N 127.277 127.277 119.810 7.467 RESID 150 (C): HA 3.932 3.932 4.537 -0.605 RESID 150 (C): CA 61.362 61.362 57.252 4.111 RESID 150 (C): CB 30.632 30.632 29.838 0.794 RESID 150 (C): H 8.240 8.240 7.124 1.116 RESID 151 (R): N 125.476 125.476 126.698 -1.222 RESID 151 (R): HA 4.775 4.775 4.313 0.462 RESID 151 (R): CA 56.164 56.164 55.180 0.984 RESID 151 (R): CB 30.354 30.354 29.491 0.863 RESID 151 (R): H 8.492 8.492 8.658 -0.166 RESID 152 (G): N 117.275 117.275 108.160 9.115 RESID 152 (G): CA 45.523 45.523 45.475 0.048 RESID 152 (G): H 9.812 9.812 7.642 2.170 RESID 153 (C): N 126.187 126.187 118.906 7.281 RESID 153 (C): HA 4.842 4.842 4.805 0.037 RESID 153 (C): CA 57.130 57.130 55.796 1.334 RESID 153 (C): CB 31.368 31.368 28.218 3.150 RESID 153 (C): H 8.930 8.930 8.126 0.804 RESID 154 (A): N 125.869 125.869 126.280 -0.411 RESID 154 (A): HA 4.159 4.159 5.030 -0.871 RESID 154 (A): CA 53.187 53.187 51.398 1.790 RESID 154 (A): CB 18.937 18.937 20.912 -1.975 RESID 154 (A): H 8.616 8.616 8.485 0.131 RESID 155 (S): N 116.724 116.724 119.714 -2.990 RESID 155 (S): HA 4.283 4.283 4.402 -0.119 RESID 155 (S): CA 60.136 60.136 59.955 0.181 RESID 155 (S): CB 63.575 63.575 63.994 -0.419 RESID 155 (S): H 9.358 9.358 8.622 0.736 RESID 156 (T): N 111.893 111.893 116.227 -4.334 RESID 156 (T): HA 4.358 4.358 4.064 0.294 RESID 156 (T): CA 61.264 61.264 65.110 -3.846 RESID 156 (T): CB 69.999 69.999 69.072 0.927 RESID 156 (T): H 7.638 7.638 8.216 -0.578 N HA C CA CB H RESID 1 (S): 2.100 -0.378 ----- -0.465 -1.692 0.082 RESID 2 (P): ----- 0.002 ----- -0.252 -0.019 ----- RESID 3 (R): 1.535 0.197 ----- -0.069 1.518 -0.075 RESID 4 (I): 3.823 -0.252 ----- 1.593 -1.466 0.256 RESID 5 (K): 3.779 -0.312 ----- 0.137 0.288 0.005 RESID 6 (T): 1.203 -0.364 ----- 1.261 -0.412 -0.217 RESID 7 (R): 3.876 -0.343 ----- 0.392 -1.199 -0.119 RESID 8 (R): 1.170 -0.249 ----- 0.278 -0.797 -0.188 RESID 9 (S): 3.077 -0.034 ----- 0.028 0.005 -0.215 RESID 10 (K): 0.487 -0.307 ----- 0.867 -1.024 -0.056 RESID 11 (P): ----- -0.410 ----- 0.506 -0.463 ----- RESID 12 (A): 1.541 0.532 ----- 0.215 0.924 -0.033 RESID 13 (P): ----- -0.089 ----- -0.083 1.943 ----- RESID 14 (D): -3.385 0.106 ----- 1.025 0.993 0.075 RESID 15 (G): 5.842 ----- ----- -0.117 ----- 0.462 RESID 16 (F): 0.353 -0.317 ----- 1.733 0.589 0.116 RESID 17 (E): -3.574 -0.046 ----- -0.295 -0.475 0.289 RESID 18 (K): -2.129 0.104 ----- -0.864 -0.133 -0.514 RESID 19 (I): -0.551 -0.057 ----- 1.439 1.069 -0.558 RESID 20 (K): 2.033 -0.143 ----- 0.643 -0.442 0.263 RESID 21 (P): ----- -0.258 ----- 1.654 -0.763 ----- RESID 22 (T): -0.462 -0.174 ----- 0.190 0.250 -0.971 RESID 23 (L): -0.308 0.262 ----- 0.652 -1.521 0.246 RESID 24 (T): 4.035 0.146 ----- 0.713 0.704 1.628 RESID 25 (D): 1.166 0.129 ----- 1.177 -0.241 0.082 RESID 26 (F): -2.138 0.296 ----- 0.574 0.498 -0.027 RESID 27 (E): 0.991 0.122 ----- 0.033 0.287 0.092 RESID 28 (I): 1.527 -0.018 ----- -0.008 0.115 1.074 RESID 29 (Q): -1.008 0.188 ----- 0.251 0.928 0.657 RESID 30 (L): 0.693 0.024 ----- -0.061 0.338 -0.139 RESID 31 (R): 1.736 0.194 ----- -1.033 0.294 -0.336 RESID 32 (D): 0.209 0.103 ----- -0.811 -0.228 0.682 RESID 33 (A): -0.231 0.417 ----- -1.046 0.260 0.541 RESID 34 (Q): -2.875 0.220 ----- -2.520 0.845 -0.878 RESID 35 (K): 2.554 0.017 ----- -0.625 0.248 -0.309 RESID 36 (D): 0.426 0.262 ----- -2.060 0.264 -0.118 RESID 37 (K): 4.165 0.414 ----- -1.692 -0.158 0.949 RESID 38 (S): 3.461 0.272 ----- 0.387 0.471 0.185 RESID 39 (S): 0.189 -0.135 ----- 0.977 0.060 -0.057 RESID 40 (K): -0.660 0.380 ----- -0.495 2.231 -0.563 RESID 41 (L): 1.822 -0.145 ----- -0.682 -1.359 -0.318 RESID 42 (A): 2.566 -0.370 ----- 1.391 -1.452 -0.033 RESID 43 (A): 1.045 -0.320 ----- 1.421 -0.849 0.167 RESID 44 (K): -0.621 0.386 ----- -0.257 0.910 -0.256 RESID 45 (S): 2.671 0.001 ----- -0.524 0.148 -0.186 RESID 46 (N): -0.864 0.063 ----- -0.614 -0.072 -0.112 RESID 47 (E): 0.591 0.425 ----- 0.232 -0.021 -0.268 RESID 48 (Q): 0.230 0.202 ----- 0.476 0.724 0.260 RESID 49 (L): 0.838 0.225 ----- -0.278 -0.227 0.114 RESID 50 (W): 2.053 0.034 ----- 1.116 0.873 1.178 RESID 51 (E): 1.062 0.007 ----- 0.510 0.415 0.370 RESID 52 (I): -1.156 -0.059 ----- 0.279 0.536 0.019 RESID 53 (M): 1.493 0.417 ----- -0.406 0.040 0.888 RESID 54 (Q): 2.072 0.282 ----- 0.344 -1.026 0.596 RESID 55 (L): 2.640 0.109 ----- 0.609 0.888 0.275 RESID 56 (H): 0.725 0.150 ----- 0.772 0.980 0.618 RESID 57 (H): 2.061 -0.140 ----- 1.660 -1.453 0.478 RESID 58 (Q): 0.075 0.054 ----- -0.084 0.733 0.555 RESID 59 (R): 2.993 -0.479 ----- 1.499 ----- 0.651 RESID 60 (S): -0.330 0.204 ----- 3.283 0.410 -0.330 RESID 61 (R): 1.695 0.091 ----- -0.035 -0.798 0.954 RESID 62 (Y): 2.778 0.339 ----- -1.137 -0.211 0.210 RESID 63 (I): 0.705 -0.227 ----- 0.014 -0.149 -0.942 RESID 64 (Y): -0.638 0.335 ----- -0.579 1.198 0.031 RESID 65 (T): -0.353 -0.429 ----- -0.561 -0.138 0.195 RESID 66 (L): 1.732 -0.465 ----- 0.349 2.187 0.641 RESID 67 (Y): -4.033 0.295 ----- -0.560 0.988 -0.061 RESID 68 (Y): -2.637 -0.518 ----- 1.721 -0.652 0.062 RESID 69 (K): -4.147 0.140 ----- 0.157 -1.717 -0.494 RESID 70 (R): -5.219 0.143 ----- -1.064 0.476 0.019 RESID 71 (K): -0.306 0.250 ----- 0.194 -1.537 -0.933 RESID 72 (A): -2.684 -0.062 ----- 0.661 1.716 0.918 RESID 73 (I): -9.882 ----- ----- ----- 1.200 -0.273 RESID 74 (S): -0.278 -0.410 ----- 0.106 -0.559 0.452 RESID 75 (K): -3.073 -0.318 ----- -0.134 -0.104 -0.162 RESID 76 (D): -3.769 -0.020 ----- -0.268 -0.088 0.336 RESID 77 (L): 0.496 0.032 ----- -0.149 ----- 0.807 RESID 78 (Y): 1.165 -0.251 ----- 2.147 0.529 -0.050 RESID 79 (D): -2.736 0.058 ----- 0.023 -0.591 0.452 RESID 80 (W): 1.670 0.015 ----- 0.730 0.579 -0.575 RESID 81 (L): 1.010 1.284 ----- 0.887 0.210 1.256 RESID 82 (I): 1.992 0.165 ----- -0.283 -0.574 0.420 RESID 83 (K): 5.070 -0.180 ----- 1.479 -0.841 0.242 RESID 84 (E): -2.577 -0.408 ----- 0.563 0.951 0.607 RESID 85 (K): -7.046 -0.105 ----- 0.712 -2.756 -0.051 RESID 86 (Y): -3.508 -0.367 ----- 2.207 -0.650 0.563 RESID 87 (A): -5.946 0.402 ----- -1.345 2.073 -0.939 RESID 88 (D): -0.199 -0.341 ----- -0.664 0.053 -0.689 RESID 89 (K): -0.909 -0.240 ----- -0.307 0.273 -0.275 RESID 90 (L): -0.299 -0.003 ----- -0.812 -0.553 0.069 RESID 91 (L): 2.919 -0.216 ----- -0.814 0.089 -0.407 RESID 92 (I): -2.085 -0.600 ----- -0.357 0.402 -0.666 RESID 93 (A): -5.375 -0.123 ----- -0.691 -0.024 -1.134 RESID 94 (K): -2.715 0.217 ----- -1.465 -0.546 -0.580 RESID 95 (W): 1.851 0.275 ----- -1.945 -0.892 0.065 RESID 96 (R): -3.700 0.083 ----- -2.175 -0.148 -0.661 RESID 97 (K): 4.089 0.342 ----- -2.086 1.355 0.479 RESID 98 (T): 4.760 -0.222 ----- 2.436 -0.140 0.063 RESID 99 (G): 2.943 ----- ----- 0.282 ----- 0.514 RESID 100 (Y): 0.761 -0.098 ----- 1.820 2.051 0.322 RESID 101 (E): -2.775 0.152 ----- 4.054 -0.893 1.184 RESID 102 (K): -6.355 -0.258 ----- -1.028 0.565 0.322 RESID 103 (L): -3.093 -0.526 ----- 2.272 -0.998 -0.471 RESID 104 (C): 8.348 -0.520 ----- -0.562 3.999 -0.274 RESID 105 (C): 1.821 -0.068 ----- 1.207 1.755 0.095 RESID 106 (L): -5.387 -0.243 ----- -0.633 -1.154 0.061 RESID 107 (R): 4.334 -0.320 ----- 1.816 -0.754 -0.010 RESID 108 (C): 0.969 -0.691 ----- 6.056 3.047 -0.015 RESID 109 (I): -5.335 0.213 ----- -0.702 -0.646 -0.423 RESID 110 (Q): 1.066 -0.390 ----- 1.327 -2.094 -0.912 RESID 111 (K): 3.402 -0.770 ----- 1.566 -2.699 0.100 RESID 112 (N): 2.271 -0.141 ----- 0.319 -2.178 -0.235 RESID 113 (E): 2.729 0.246 ----- 0.866 -0.398 0.299 RESID 114 (T): -4.307 -0.102 ----- 0.847 0.296 -0.316 RESID 115 (N): -4.889 0.488 ----- -1.285 0.685 -1.026 RESID 116 (N): 1.077 -0.177 ----- 0.738 -1.207 -0.115 RESID 117 (G): 0.376 ----- ----- 1.934 ----- 0.487 RESID 118 (S): -2.057 -0.187 ----- 0.142 0.825 -0.654 RESID 119 (T): -7.094 -0.303 ----- -0.001 -0.878 -0.159 RESID 120 (C): 0.742 -0.476 ----- 3.564 1.949 -0.466 RESID 121 (I): 8.521 0.215 ----- 0.154 0.641 -0.139 RESID 122 (C): 6.010 0.037 ----- -0.303 4.568 1.852 RESID 123 (R): -1.122 -0.188 ----- -5.122 -2.658 0.051 RESID 124 (V): 1.771 -0.012 ----- -0.035 1.673 0.169 RESID 125 (P): ----- -0.221 ----- 0.962 -0.434 ----- RESID 126 (R): 8.257 -0.111 ----- 0.375 0.223 0.837 RESID 127 (A): -0.948 -0.083 ----- 0.037 0.152 1.077 RESID 128 (Q): -1.235 0.131 ----- 0.026 -0.051 -0.847 RESID 129 (L): 0.334 0.209 ----- -0.004 -0.030 0.100 RESID 130 (E): 0.555 0.071 ----- -0.255 0.013 0.200 RESID 131 (E): 2.470 0.179 ----- -0.167 -0.137 0.185 RESID 132 (E): 0.349 -0.041 ----- 0.219 0.008 0.473 RESID 133 (A): -0.350 0.024 ----- -0.002 -0.120 0.330 RESID 134 (R): 0.553 0.152 ----- -0.001 0.141 0.438 RESID 135 (K): -0.358 -0.040 ----- 0.467 0.113 0.322 RESID 136 (K): -0.054 -0.122 ----- 1.483 1.019 0.223 RESID 137 (G): -0.133 ----- ----- 0.132 ----- 0.318 RESID 138 (T): -0.266 0.124 ----- -1.041 -0.421 0.101 RESID 139 (Q): -1.989 -0.036 ----- -0.529 -0.224 -0.051 RESID 140 (V): 3.841 -0.571 ----- 2.791 -2.908 0.668 RESID 141 (S): ----- 0.012 ----- -0.569 0.686 ----- RESID 142 (F): -1.426 -0.312 ----- 0.507 -0.519 -0.694 RESID 143 (H): 8.037 0.059 ----- 0.762 0.314 0.958 RESID 144 (Q): -1.201 -0.150 ----- 0.946 1.020 0.186 RESID 145 (C): 3.823 -0.098 ----- 1.008 3.648 0.141 RESID 146 (V): -5.437 0.022 ----- -1.130 0.531 -0.217 RESID 147 (H): 0.701 0.254 ----- 0.219 2.916 -1.169 RESID 148 (C): -0.109 0.071 ----- 2.375 2.645 0.127 RESID 149 (G): 4.569 ----- ----- 0.915 ----- -1.401 RESID 150 (C): 7.467 -0.605 ----- 4.111 0.794 1.116 RESID 151 (R): -1.222 0.462 ----- 0.984 0.863 -0.166 RESID 152 (G): 9.115 ----- ----- 0.048 ----- 2.170 RESID 153 (C): 7.281 0.037 ----- 1.334 3.150 0.804 RESID 154 (A): -0.411 -0.871 ----- 1.790 -1.975 0.131 RESID 155 (S): -2.990 -0.119 ----- 0.181 -0.419 0.736 RESID 156 (T): -4.334 0.294 ----- -3.846 0.927 -0.578 DATA CS_STAT_INFO N RMS: 3.299 ppm Count: 150 Average Difference: -0.360 +/- 3.290 ppm DATA CS_STAT_INFO HA RMS: 0.332 ppm Count: 163 Average Difference: 0.025 +/- 0.332 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.362 ppm Count: 156 Average Difference: -0.283 +/- 1.336 ppm DATA CS_STAT_INFO CB RMS: 1.244 ppm Count: 148 Average Difference: -0.151 +/- 1.239 ppm DATA CS_STAT_INFO HN RMS: 0.588 ppm Count: 150 Average Difference: -0.091 +/- 0.583 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 0 (G): CA 43.750 43.750 46.000 -2.250 RESID 1 (S): N 117.201 117.201 117.343 -0.142 RESID 1 (S): HA 4.809 4.809 4.799 0.010 RESID 1 (S): CA 56.525 56.525 56.198 0.327 RESID 1 (S): CB 63.385 63.385 64.189 -0.804 RESID 1 (S): H 8.381 8.381 8.209 0.172 RESID 2 (P): HA 4.468 4.468 4.636 -0.168 RESID 2 (P): CA 63.292 63.292 62.935 0.356 RESID 2 (P): CB 32.174 32.174 32.427 -0.253 RESID 3 (R): N 121.649 121.649 122.231 -0.582 RESID 3 (R): HA 4.324 4.324 4.513 -0.189 RESID 3 (R): CA 56.226 56.226 55.601 0.625 RESID 3 (R): CB 30.732 30.732 31.626 -0.894 RESID 3 (R): H 8.428 8.428 8.210 0.218 RESID 4 (I): N 122.500 122.500 118.622 3.878 RESID 4 (I): HA 4.181 4.181 4.563 -0.382 RESID 4 (I): CA 60.943 60.943 60.249 0.694 RESID 4 (I): CB 38.751 38.751 40.736 -1.985 RESID 4 (I): H 8.165 8.165 8.226 -0.061 RESID 5 (K): N 126.237 126.237 122.406 3.831 RESID 5 (K): HA 4.402 4.402 4.693 -0.291 RESID 5 (K): CA 56.422 56.422 55.876 0.546 RESID 5 (K): CB 33.130 33.130 33.900 -0.770 RESID 5 (K): H 8.500 8.500 8.351 0.149 RESID 6 (T): N 116.495 116.495 116.734 -0.239 RESID 6 (T): HA 4.323 4.323 4.524 -0.201 RESID 6 (T): CA 61.918 61.918 62.175 -0.257 RESID 6 (T): CB 69.963 69.963 69.902 0.061 RESID 6 (T): H 8.194 8.194 8.376 -0.182 RESID 7 (R): N 124.128 124.128 126.264 -2.136 RESID 7 (R): HA 4.396 4.396 4.576 -0.180 RESID 7 (R): CA 56.128 56.128 56.836 -0.708 RESID 7 (R): CB 30.953 30.953 30.608 0.345 RESID 7 (R): H 8.458 8.458 8.621 -0.163 RESID 8 (R): N 123.384 123.384 120.426 2.958 RESID 8 (R): HA 4.424 4.424 4.699 -0.275 RESID 8 (R): CA 56.011 56.011 55.450 0.561 RESID 8 (R): CB 31.058 31.058 31.283 -0.225 RESID 8 (R): H 8.526 8.526 8.392 0.134 RESID 9 (S): N 118.446 118.446 114.891 3.555 RESID 9 (S): HA 4.473 4.473 5.010 -0.537 RESID 9 (S): CA 58.568 58.568 57.971 0.597 RESID 9 (S): CB 63.986 63.986 64.673 -0.687 RESID 9 (S): H 8.450 8.450 8.175 0.275 RESID 10 (K): N 124.117 124.117 121.056 3.061 RESID 10 (K): HA 4.673 4.673 4.871 -0.198 RESID 10 (K): CA 54.412 54.412 54.100 0.312 RESID 10 (K): CB 32.693 32.693 34.246 -1.553 RESID 10 (K): H 8.426 8.426 8.626 -0.200 RESID 11 (P): HA 4.360 4.360 4.515 -0.155 RESID 11 (P): CA 62.861 62.861 62.541 0.320 RESID 11 (P): CB 32.106 32.106 32.231 -0.125 RESID 12 (A): N 124.420 124.420 122.391 2.029 RESID 12 (A): HA 2.889 2.889 3.290 -0.401 RESID 12 (A): CA 49.735 49.735 49.263 0.472 RESID 12 (A): CB 18.066 18.066 16.975 1.091 RESID 12 (A): H 7.890 7.890 7.731 0.159 RESID 13 (P): HA 4.207 4.207 4.480 -0.273 RESID 13 (P): CA 62.111 62.111 61.839 0.272 RESID 13 (P): CB 32.582 32.582 32.181 0.401 RESID 14 (D): N 119.535 119.535 119.433 0.102 RESID 14 (D): HA 4.379 4.379 4.267 0.112 RESID 14 (D): CA 56.427 56.427 56.952 -0.525 RESID 14 (D): CB 41.177 41.177 39.970 1.207 RESID 14 (D): H 8.206 8.206 8.562 -0.356 RESID 15 (G): N 113.273 113.273 107.707 5.566 RESID 15 (G): CA 45.146 45.146 46.577 -1.431 RESID 15 (G): H 8.723 8.723 8.408 0.315 RESID 16 (F): N 123.113 123.113 122.671 0.442 RESID 16 (F): HA 4.125 4.125 4.252 -0.127 RESID 16 (F): CA 60.715 60.715 59.418 1.297 RESID 16 (F): CB 39.639 39.639 39.082 0.557 RESID 16 (F): H 8.127 8.127 8.307 -0.180 RESID 17 (E): N 115.695 115.695 119.462 -3.767 RESID 17 (E): HA 3.768 3.768 3.790 -0.022 RESID 17 (E): CA 59.234 59.234 59.441 -0.207 RESID 17 (E): CB 28.495 28.495 29.366 -0.871 RESID 17 (E): H 9.088 9.088 8.244 0.844 RESID 18 (K): N 115.887 115.887 117.851 -1.964 RESID 18 (K): HA 4.165 4.165 4.054 0.111 RESID 18 (K): CA 58.249 58.249 58.941 -0.692 RESID 18 (K): CB 32.725 32.725 32.836 -0.111 RESID 18 (K): H 7.285 7.285 7.768 -0.483 RESID 19 (I): N 110.277 110.277 111.065 -0.788 RESID 19 (I): HA 4.722 4.722 4.683 0.039 RESID 19 (I): CA 61.093 61.093 59.836 1.257 RESID 19 (I): CB 39.139 39.139 38.218 0.921 RESID 19 (I): H 7.031 7.031 7.486 -0.455 RESID 20 (K): N 124.540 124.540 122.684 1.856 RESID 20 (K): HA 3.603 3.603 3.727 -0.124 RESID 20 (K): CA 60.917 60.917 59.789 1.128 RESID 20 (K): CB 30.210 30.210 30.449 -0.239 RESID 20 (K): H 7.666 7.666 7.515 0.151 RESID 21 (P): HA 4.292 4.292 4.607 -0.315 RESID 21 (P): CA 66.990 66.990 65.227 1.764 RESID 21 (P): CB 30.779 30.779 31.493 -0.714 RESID 22 (T): N 114.917 114.917 115.506 -0.589 RESID 22 (T): HA 3.866 3.866 4.042 -0.176 RESID 22 (T): CA 66.575 66.575 66.682 -0.107 RESID 22 (T): CB 68.731 68.731 68.163 0.568 RESID 22 (T): H 7.331 7.331 8.411 -1.080 RESID 23 (L): N 120.152 120.152 120.136 0.016 RESID 23 (L): HA 4.397 4.397 4.155 0.242 RESID 23 (L): CA 58.740 58.740 57.985 0.755 RESID 23 (L): CB 40.489 40.489 41.851 -1.362 RESID 23 (L): H 7.991 7.991 7.566 0.425 RESID 24 (T): N 119.365 119.365 115.479 3.886 RESID 24 (T): HA 4.095 4.095 3.941 0.154 RESID 24 (T): CA 66.834 66.834 66.206 0.628 RESID 24 (T): CB 68.614 68.614 67.936 0.678 RESID 24 (T): H 9.175 9.175 7.528 1.647 RESID 25 (D): N 122.865 122.865 121.750 1.115 RESID 25 (D): HA 4.483 4.483 4.322 0.161 RESID 25 (D): CA 58.158 58.158 57.300 0.858 RESID 25 (D): CB 40.329 40.329 40.720 -0.391 RESID 25 (D): H 7.714 7.714 7.672 0.042 RESID 26 (F): N 116.182 116.182 118.259 -2.077 RESID 26 (F): HA 4.457 4.457 4.140 0.317 RESID 26 (F): CA 62.531 62.531 61.875 0.656 RESID 26 (F): CB 39.468 39.468 38.922 0.545 RESID 26 (F): H 7.816 7.816 7.840 -0.024 RESID 27 (E): N 120.107 120.107 119.220 0.887 RESID 27 (E): HA 4.113 4.113 4.047 0.066 RESID 27 (E): CA 59.852 59.852 60.095 -0.243 RESID 27 (E): CB 29.692 29.692 29.056 0.635 RESID 27 (E): H 8.068 8.068 7.952 0.116 RESID 28 (I): N 121.494 121.494 119.185 2.309 RESID 28 (I): HA 3.718 3.718 3.768 -0.050 RESID 28 (I): CA 65.002 65.002 65.294 -0.292 RESID 28 (I): CB 38.023 38.023 37.859 0.164 RESID 28 (I): H 8.531 8.531 7.341 1.190 RESID 29 (Q): N 118.941 118.941 119.696 -0.755 RESID 29 (Q): HA 4.180 4.180 4.009 0.171 RESID 29 (Q): CA 59.507 59.507 58.969 0.538 RESID 29 (Q): CB 29.783 29.783 28.663 1.120 RESID 29 (Q): H 8.117 8.117 7.636 0.481 RESID 30 (L): N 121.724 121.724 121.094 0.630 RESID 30 (L): HA 4.032 4.032 3.983 0.049 RESID 30 (L): CA 58.333 58.333 58.336 -0.003 RESID 30 (L): CB 42.339 42.339 41.944 0.395 RESID 30 (L): H 8.677 8.677 8.778 -0.101 RESID 31 (R): N 120.629 120.629 119.135 1.494 RESID 31 (R): HA 4.105 4.105 3.887 0.218 RESID 31 (R): CA 59.340 59.340 60.376 -1.036 RESID 31 (R): CB 30.044 30.044 29.706 0.338 RESID 31 (R): H 8.227 8.227 8.629 -0.402 RESID 32 (D): N 120.233 120.233 119.778 0.455 RESID 32 (D): HA 4.484 4.484 4.393 0.091 RESID 32 (D): CA 57.199 57.199 57.455 -0.256 RESID 32 (D): CB 40.202 40.202 40.202 0.000 RESID 32 (D): H 8.407 8.407 7.745 0.662 RESID 33 (A): N 121.939 121.939 122.256 -0.317 RESID 33 (A): HA 4.321 4.321 4.107 0.214 RESID 33 (A): CA 54.207 54.207 54.644 -0.437 RESID 33 (A): CB 18.738 18.738 18.569 0.169 RESID 33 (A): H 8.057 8.057 7.348 0.709 RESID 34 (Q): N 114.736 114.736 117.790 -3.054 RESID 34 (Q): HA 4.248 4.248 4.028 0.220 RESID 34 (Q): CA 56.567 56.567 58.792 -2.225 RESID 34 (Q): CB 29.743 29.743 28.509 1.234 RESID 34 (Q): H 7.746 7.746 8.561 -0.815 RESID 35 (K): N 120.534 120.534 118.801 1.733 RESID 35 (K): HA 4.232 4.232 4.077 0.155 RESID 35 (K): CA 57.427 57.427 59.072 -1.645 RESID 35 (K): CB 32.887 32.887 31.974 0.913 RESID 35 (K): H 7.570 7.570 8.202 -0.632 RESID 36 (D): N 120.943 120.943 119.471 1.472 RESID 36 (D): HA 4.595 4.595 4.419 0.176 RESID 36 (D): CA 54.983 54.983 57.313 -2.330 RESID 36 (D): CB 41.129 41.129 40.403 0.726 RESID 36 (D): H 8.375 8.375 7.821 0.554 RESID 37 (K): N 122.598 122.598 119.494 3.104 RESID 37 (K): HA 4.365 4.365 4.086 0.279 RESID 37 (K): CA 56.725 56.725 58.743 -2.018 RESID 37 (K): CB 32.823 32.823 32.627 0.196 RESID 37 (K): H 8.446 8.446 7.589 0.857 RESID 38 (S): N 115.849 115.849 111.542 4.307 RESID 38 (S): HA 4.423 4.423 4.639 -0.216 RESID 38 (S): CA 59.193 59.193 58.339 0.854 RESID 38 (S): CB 63.744 63.744 63.529 0.215 RESID 38 (S): H 8.392 8.392 7.681 0.711 RESID 39 (S): N 117.258 117.258 116.953 0.305 RESID 39 (S): HA 4.445 4.445 4.501 -0.056 RESID 39 (S): CA 58.933 58.933 59.019 -0.086 RESID 39 (S): CB 63.711 63.711 65.130 -1.419 RESID 39 (S): H 8.283 8.283 7.984 0.299 RESID 40 (K): N 122.427 122.427 123.095 -0.668 RESID 40 (K): HA 4.321 4.321 4.455 -0.134 RESID 40 (K): CA 56.847 56.847 56.384 0.463 RESID 40 (K): CB 32.764 32.764 33.670 -0.906 RESID 40 (K): H 8.263 8.263 7.838 0.425 RESID 41 (L): N 121.281 121.281 125.208 -3.927 RESID 41 (L): HA 4.308 4.308 4.566 -0.258 RESID 41 (L): CA 55.335 55.335 54.985 0.350 RESID 41 (L): CB 42.212 42.212 42.356 -0.144 RESID 41 (L): H 8.068 8.068 8.487 -0.419 RESID 42 (A): N 123.964 123.964 123.112 0.852 RESID 42 (A): HA 4.274 4.274 4.531 -0.257 RESID 42 (A): CA 52.851 52.851 52.379 0.472 RESID 42 (A): CB 19.135 19.135 19.561 -0.426 RESID 42 (A): H 8.111 8.111 8.179 -0.068 RESID 43 (A): N 122.146 122.146 122.260 -0.114 RESID 43 (A): HA 4.297 4.297 4.428 -0.131 RESID 43 (A): CA 52.727 52.727 51.436 1.291 RESID 43 (A): CB 19.318 19.318 20.340 -1.022 RESID 43 (A): H 8.101 8.101 7.652 0.449 RESID 44 (K): N 119.454 119.454 120.929 -1.475 RESID 44 (K): HA 4.349 4.349 3.960 0.389 RESID 44 (K): CA 56.267 56.267 57.211 -0.944 RESID 44 (K): CB 32.825 32.825 30.959 1.866 RESID 44 (K): H 8.198 8.198 8.668 -0.470 RESID 45 (S): N 116.660 116.660 112.015 4.645 RESID 45 (S): HA 4.368 4.368 4.337 0.031 RESID 45 (S): CA 58.477 58.477 58.298 0.179 RESID 45 (S): CB 64.063 64.063 64.634 -0.571 RESID 45 (S): H 8.251 8.251 8.343 -0.092 RESID 46 (N): N 120.516 120.516 121.111 -0.595 RESID 46 (N): HA 4.361 4.361 4.155 0.206 RESID 46 (N): CA 54.657 54.657 56.449 -1.792 RESID 46 (N): CB 37.649 37.649 37.712 -0.063 RESID 46 (N): H 8.498 8.498 8.620 -0.122 RESID 47 (E): N 117.964 117.964 118.284 -0.320 RESID 47 (E): HA 3.350 3.350 3.109 0.241 RESID 47 (E): CA 59.213 59.213 58.900 0.313 RESID 47 (E): CB 28.998 28.998 28.853 0.145 RESID 47 (E): H 8.016 8.016 8.112 -0.096 RESID 48 (Q): N 119.468 119.468 119.261 0.207 RESID 48 (Q): HA 4.250 4.250 4.074 0.176 RESID 48 (Q): CA 58.529 58.529 58.157 0.372 RESID 48 (Q): CB 28.902 28.902 28.021 0.881 RESID 48 (Q): H 7.892 7.892 7.317 0.575 RESID 49 (L): N 120.145 120.145 120.052 0.093 RESID 49 (L): HA 4.232 4.232 3.964 0.268 RESID 49 (L): CA 57.479 57.479 57.583 -0.104 RESID 49 (L): CB 41.391 41.391 41.669 -0.278 RESID 49 (L): H 7.699 7.699 7.503 0.196 RESID 50 (W): N 119.596 119.596 117.733 1.863 RESID 50 (W): HA 4.520 4.520 4.487 0.033 RESID 50 (W): CA 58.353 58.353 57.257 1.097 RESID 50 (W): CB 28.880 28.880 28.082 0.798 RESID 50 (W): H 8.385 8.385 7.655 0.730 RESID 51 (E): N 119.362 119.362 119.629 -0.267 RESID 51 (E): HA 4.145 4.145 4.130 0.015 RESID 51 (E): CA 60.035 60.035 59.350 0.685 RESID 51 (E): CB 29.675 29.675 29.327 0.348 RESID 51 (E): H 8.223 8.223 7.835 0.388 RESID 52 (I): N 119.018 119.018 119.432 -0.414 RESID 52 (I): HA 3.673 3.673 3.721 -0.048 RESID 52 (I): CA 65.511 65.511 65.230 0.281 RESID 52 (I): CB 38.532 38.532 38.206 0.326 RESID 52 (I): H 7.801 7.801 7.644 0.157 RESID 53 (M): N 118.133 118.133 117.095 1.038 RESID 53 (M): HA 4.452 4.452 4.065 0.387 RESID 53 (M): CA 58.216 58.216 58.674 -0.458 RESID 53 (M): CB 31.838 31.838 31.873 -0.035 RESID 53 (M): H 8.411 8.411 7.561 0.850 RESID 54 (Q): N 120.855 120.855 119.230 1.625 RESID 54 (Q): HA 4.333 4.333 4.001 0.332 RESID 54 (Q): CA 59.004 59.004 58.377 0.627 RESID 54 (Q): CB 27.824 27.824 28.919 -1.095 RESID 54 (Q): H 8.860 8.860 8.356 0.504 RESID 55 (L): N 122.788 122.788 119.627 3.161 RESID 55 (L): HA 4.302 4.302 4.164 0.138 RESID 55 (L): CA 58.685 58.685 57.821 0.865 RESID 55 (L): CB 42.695 42.695 41.885 0.810 RESID 55 (L): H 8.298 8.298 8.039 0.259 RESID 56 (H): N 118.426 118.426 118.139 0.287 RESID 56 (H): HA 4.317 4.317 4.149 0.168 RESID 56 (H): CA 60.732 60.732 60.066 0.666 RESID 56 (H): CB 30.530 30.530 29.647 0.883 RESID 56 (H): H 8.416 8.416 7.778 0.638 RESID 57 (H): N 121.197 121.197 119.068 2.129 RESID 57 (H): HA 4.318 4.318 4.513 -0.195 RESID 57 (H): CA 60.739 60.739 59.013 1.726 RESID 57 (H): CB 28.726 28.726 30.211 -1.485 RESID 57 (H): H 8.608 8.608 8.170 0.438 RESID 58 (Q): N 118.739 118.739 118.597 0.142 RESID 58 (Q): HA 4.202 4.202 4.162 0.040 RESID 58 (Q): CA 59.507 59.507 59.545 -0.038 RESID 58 (Q): CB 29.111 29.111 28.358 0.753 RESID 58 (Q): H 9.206 9.206 8.540 0.666 RESID 59 (R): N 122.498 122.498 119.708 2.790 RESID 59 (R): HA 3.437 3.437 3.888 -0.451 RESID 59 (R): CA 60.361 60.361 58.644 1.717 RESID 59 (R): H 8.623 8.623 8.023 0.600 RESID 60 (S): N 114.930 114.930 115.366 -0.436 RESID 60 (S): HA 4.515 4.515 4.263 0.252 RESID 60 (S): CA 64.832 64.832 61.660 3.172 RESID 60 (S): CB 63.583 63.583 63.005 0.578 RESID 60 (S): H 7.993 7.993 8.318 -0.325 RESID 61 (R): N 124.417 124.417 122.603 1.814 RESID 61 (R): HA 4.204 4.204 4.057 0.147 RESID 61 (R): CA 58.852 58.852 59.727 -0.875 RESID 61 (R): CB 29.077 29.077 30.200 -1.123 RESID 61 (R): H 9.569 9.569 8.590 0.979 RESID 62 (Y): N 124.484 124.484 121.174 3.310 RESID 62 (Y): HA 4.676 4.676 4.292 0.384 RESID 62 (Y): CA 61.006 61.006 62.255 -1.249 RESID 62 (Y): CB 38.392 38.392 38.754 -0.362 RESID 62 (Y): H 8.622 8.622 8.404 0.218 RESID 63 (I): N 119.789 119.789 119.085 0.704 RESID 63 (I): HA 3.492 3.492 3.756 -0.264 RESID 63 (I): CA 65.693 65.693 65.620 0.073 RESID 63 (I): CB 38.023 38.023 38.227 -0.204 RESID 63 (I): H 7.588 7.588 8.553 -0.965 RESID 64 (Y): N 120.485 120.485 121.446 -0.961 RESID 64 (Y): HA 4.577 4.577 4.229 0.348 RESID 64 (Y): CA 61.759 61.759 62.701 -0.942 RESID 64 (Y): CB 39.772 39.772 38.582 1.190 RESID 64 (Y): H 9.166 9.166 9.212 -0.046 RESID 65 (T): N 117.072 117.072 117.026 0.046 RESID 65 (T): HA 3.562 3.562 4.082 -0.520 RESID 65 (T): CA 67.016 67.016 66.959 0.057 RESID 65 (T): CB 68.711 68.711 68.456 0.256 RESID 65 (T): H 8.987 8.987 8.934 0.053 RESID 66 (L): N 122.107 122.107 120.425 1.682 RESID 66 (L): HA 3.782 3.782 4.313 -0.531 RESID 66 (L): CA 58.476 58.476 58.138 0.339 RESID 66 (L): CB 43.183 43.183 40.952 2.232 RESID 66 (L): H 8.286 8.286 7.668 0.618 RESID 67 (Y): N 115.264 115.264 119.501 -4.237 RESID 67 (Y): HA 4.344 4.344 4.080 0.264 RESID 67 (Y): CA 60.830 60.830 61.531 -0.701 RESID 67 (Y): CB 40.376 40.376 39.441 0.935 RESID 67 (Y): H 7.983 7.983 8.301 -0.318 RESID 68 (Y): N 113.945 113.945 116.856 -2.911 RESID 68 (Y): HA 3.699 3.699 4.252 -0.553 RESID 68 (Y): CA 62.030 62.030 60.489 1.540 RESID 68 (Y): CB 38.046 38.046 38.824 -0.778 RESID 68 (Y): H 8.297 8.297 8.295 0.002 RESID 69 (K): N 114.346 114.346 118.430 -4.084 RESID 69 (K): HA 4.564 4.564 4.585 -0.021 RESID 69 (K): CA 56.821 56.821 56.897 -0.076 RESID 69 (K): CB 31.980 31.980 33.676 -1.696 RESID 69 (K): H 7.084 7.084 7.552 -0.468 RESID 70 (R): N 114.676 114.676 118.784 -4.108 RESID 70 (R): HA 4.251 4.251 4.061 0.190 RESID 70 (R): CA 56.314 56.314 57.398 -1.084 RESID 70 (R): CB 31.128 31.128 30.770 0.358 RESID 70 (R): H 8.178 8.178 8.144 0.034 RESID 71 (K): N 115.371 115.371 114.074 1.297 RESID 71 (K): HA 4.036 4.036 3.773 0.263 RESID 71 (K): CA 57.121 57.121 57.126 -0.005 RESID 71 (K): CB 28.897 28.897 29.593 -0.696 RESID 71 (K): H 6.843 6.843 7.848 -1.005 RESID 72 (A): N 117.701 117.701 120.718 -3.017 RESID 72 (A): HA 4.395 4.395 4.470 -0.075 RESID 72 (A): CA 52.597 52.597 51.472 1.125 RESID 72 (A): CB 21.560 21.560 20.194 1.366 RESID 72 (A): H 8.560 8.560 7.738 0.822 RESID 73 (I): N 107.605 107.605 116.065 -8.460 RESID 73 (I): CB 42.724 42.724 41.750 0.974 RESID 73 (I): H 7.074 7.074 7.550 -0.476 RESID 74 (S): N 118.425 118.425 118.585 -0.160 RESID 74 (S): HA 4.484 4.484 4.884 -0.400 RESID 74 (S): CA 57.082 57.082 56.696 0.386 RESID 74 (S): CB 65.396 65.396 65.057 0.339 RESID 74 (S): H 8.797 8.797 8.478 0.319 RESID 75 (K): N 121.891 121.891 124.784 -2.893 RESID 75 (K): HA 3.851 3.851 4.230 -0.379 RESID 75 (K): CA 59.624 59.624 59.948 -0.324 RESID 75 (K): CB 32.368 32.368 32.420 -0.052 RESID 75 (K): H 9.024 9.024 9.140 -0.116 RESID 76 (D): N 115.908 115.908 118.421 -2.513 RESID 76 (D): HA 4.423 4.423 4.420 0.003 RESID 76 (D): CA 57.362 57.362 57.800 -0.438 RESID 76 (D): CB 40.391 40.391 40.386 0.005 RESID 76 (D): H 8.161 8.161 8.535 -0.374 RESID 77 (L): N 121.705 121.705 121.510 0.195 RESID 77 (L): HA 4.180 4.180 4.107 0.073 RESID 77 (L): CA 57.818 57.818 57.887 -0.069 RESID 77 (L): H 8.345 8.345 7.717 0.628 RESID 78 (Y): N 121.511 121.511 119.798 1.713 RESID 78 (Y): HA 3.789 3.789 3.997 -0.208 RESID 78 (Y): CA 62.857 62.857 60.483 2.374 RESID 78 (Y): CB 38.369 38.369 37.748 0.621 RESID 78 (Y): H 8.598 8.598 8.667 -0.069 RESID 79 (D): N 117.189 117.189 119.662 -2.473 RESID 79 (D): HA 4.066 4.066 4.012 0.054 RESID 79 (D): CA 57.219 57.219 56.989 0.230 RESID 79 (D): CB 40.003 40.003 40.529 -0.526 RESID 79 (D): H 9.106 9.106 8.561 0.545 RESID 80 (W): N 123.400 123.400 121.896 1.504 RESID 80 (W): HA 4.160 4.160 4.066 0.094 RESID 80 (W): CA 62.368 62.368 61.816 0.552 RESID 80 (W): CB 29.969 29.969 29.426 0.543 RESID 80 (W): H 7.931 7.931 8.522 -0.591 RESID 81 (L): N 119.674 119.674 119.140 0.534 RESID 81 (L): HA 3.971 3.971 2.649 1.322 RESID 81 (L): CA 58.294 58.294 57.812 0.482 RESID 81 (L): CB 41.818 41.818 41.588 0.230 RESID 81 (L): H 8.814 8.814 8.036 0.778 RESID 82 (I): N 118.746 118.746 118.745 0.001 RESID 82 (I): HA 3.861 3.861 3.817 0.044 RESID 82 (I): CA 62.734 62.734 64.910 -2.176 RESID 82 (I): CB 36.236 36.236 37.686 -1.450 RESID 82 (I): H 7.886 7.886 7.600 0.286 RESID 83 (K): N 124.819 124.819 118.927 5.892 RESID 83 (K): HA 3.911 3.911 4.044 -0.133 RESID 83 (K): CA 59.643 59.643 58.040 1.603 RESID 83 (K): CB 32.027 32.027 32.636 -0.609 RESID 83 (K): H 8.224 8.224 7.963 0.261 RESID 84 (E): N 115.404 115.404 117.917 -2.513 RESID 84 (E): HA 3.841 3.841 4.219 -0.378 RESID 84 (E): CA 55.582 55.582 55.107 0.475 RESID 84 (E): CB 29.459 29.459 28.843 0.616 RESID 84 (E): H 8.138 8.138 7.244 0.894 RESID 85 (K): N 111.563 111.563 118.156 -6.593 RESID 85 (K): HA 3.820 3.820 3.988 -0.168 RESID 85 (K): CA 57.890 57.890 57.479 0.411 RESID 85 (K): CB 28.005 28.005 30.206 -2.201 RESID 85 (K): H 7.719 7.719 7.743 -0.024 RESID 86 (Y): N 116.916 116.916 119.220 -2.304 RESID 86 (Y): HA 4.137 4.137 4.459 -0.322 RESID 86 (Y): CA 61.228 61.228 58.869 2.359 RESID 86 (Y): CB 39.535 39.535 39.960 -0.425 RESID 86 (Y): H 8.521 8.521 7.906 0.615 RESID 87 (A): N 113.715 113.715 118.322 -4.607 RESID 87 (A): HA 4.738 4.738 4.385 0.353 RESID 87 (A): CA 49.121 49.121 50.467 -1.346 RESID 87 (A): CB 23.295 23.295 22.081 1.214 RESID 87 (A): H 6.959 6.959 7.793 -0.834 RESID 88 (D): N 119.344 119.344 120.327 -0.983 RESID 88 (D): HA 4.544 4.544 4.932 -0.388 RESID 88 (D): CA 52.714 52.714 52.843 -0.128 RESID 88 (D): CB 41.845 41.845 42.717 -0.872 RESID 88 (D): H 7.870 7.870 8.710 -0.840 RESID 89 (K): N 125.312 125.312 126.466 -1.154 RESID 89 (K): HA 3.834 3.834 4.086 -0.252 RESID 89 (K): CA 59.409 59.409 59.765 -0.356 RESID 89 (K): CB 32.848 32.848 32.480 0.368 RESID 89 (K): H 8.467 8.467 8.777 -0.310 RESID 90 (L): N 119.899 119.899 120.408 -0.509 RESID 90 (L): HA 4.023 4.023 4.038 -0.015 RESID 90 (L): CA 57.049 57.049 58.010 -0.961 RESID 90 (L): CB 41.099 41.099 41.703 -0.604 RESID 90 (L): H 8.076 8.076 8.094 -0.018 RESID 91 (L): N 123.148 123.148 120.373 2.775 RESID 91 (L): HA 3.498 3.498 3.764 -0.266 RESID 91 (L): CA 56.971 56.971 57.854 -0.883 RESID 91 (L): CB 41.823 41.823 41.668 0.155 RESID 91 (L): H 7.120 7.120 7.712 -0.592 RESID 92 (I): N 116.780 116.780 119.050 -2.270 RESID 92 (I): HA 3.265 3.265 3.905 -0.640 RESID 92 (I): CA 65.178 65.178 65.754 -0.576 RESID 92 (I): CB 38.209 38.209 37.760 0.449 RESID 92 (I): H 7.384 7.384 7.793 -0.409 RESID 93 (A): N 117.061 117.061 122.377 -5.316 RESID 93 (A): HA 3.930 3.930 4.090 -0.160 RESID 93 (A): CA 54.839 54.839 55.536 -0.697 RESID 93 (A): CB 18.125 18.125 18.222 -0.097 RESID 93 (A): H 7.437 7.437 8.738 -1.301 RESID 94 (K): N 116.036 116.036 119.221 -3.185 RESID 94 (K): HA 3.803 3.803 3.877 -0.074 RESID 94 (K): CA 56.945 56.945 58.761 -1.815 RESID 94 (K): CB 31.047 31.047 31.740 -0.693 RESID 94 (K): H 7.012 7.012 7.851 -0.839 RESID 95 (W): N 118.700 118.700 117.154 1.546 RESID 95 (W): HA 4.814 4.814 4.521 0.293 RESID 95 (W): CA 57.136 57.136 59.765 -2.629 RESID 95 (W): CB 28.171 28.171 29.019 -0.848 RESID 95 (W): H 7.611 7.611 7.630 -0.019 RESID 96 (R): N 113.031 113.031 116.222 -3.191 RESID 96 (R): HA 4.233 4.233 4.367 -0.134 RESID 96 (R): CA 56.234 56.234 57.537 -1.303 RESID 96 (R): CB 30.245 30.245 30.684 -0.439 RESID 96 (R): H 7.066 7.066 7.439 -0.373 RESID 97 (K): N 123.252 123.252 119.783 3.469 RESID 97 (K): HA 4.634 4.634 4.254 0.380 RESID 97 (K): CA 54.937 54.937 57.040 -2.103 RESID 97 (K): CB 34.166 34.166 32.865 1.300 RESID 97 (K): H 8.467 8.467 8.047 0.420 RESID 98 (T): N 119.993 119.993 114.230 5.763 RESID 98 (T): HA 4.224 4.224 4.456 -0.232 RESID 98 (T): CA 64.670 64.670 61.829 2.841 RESID 98 (T): CB 69.200 69.200 69.592 -0.392 RESID 98 (T): H 8.329 8.329 8.107 0.222 RESID 99 (G): N 116.645 116.645 112.959 3.686 RESID 99 (G): CA 45.047 45.047 45.103 -0.056 RESID 99 (G): H 9.273 9.273 8.642 0.631 RESID 100 (Y): N 120.784 120.784 122.529 -1.745 RESID 100 (Y): HA 4.704 4.704 4.627 0.077 RESID 100 (Y): CA 57.697 57.697 55.602 2.095 RESID 100 (Y): CB 39.413 39.413 35.859 3.554 RESID 100 (Y): H 8.457 8.457 8.109 0.348 RESID 101 (E): N 119.482 119.482 120.973 -1.491 RESID 101 (E): HA 4.601 4.601 4.229 0.372 RESID 101 (E): CA 61.207 61.207 58.858 2.349 RESID 101 (E): CB 29.648 29.648 30.098 -0.450 RESID 101 (E): H 9.836 9.836 7.891 1.945 RESID 102 (K): N 115.179 115.179 118.874 -3.695 RESID 102 (K): HA 4.295 4.295 4.676 -0.381 RESID 102 (K): CA 54.207 54.207 55.412 -1.205 RESID 102 (K): CB 32.489 32.489 32.261 0.228 RESID 102 (K): H 8.291 8.291 7.829 0.462 RESID 103 (L): N 119.637 119.637 119.747 -0.110 RESID 103 (L): HA 4.385 4.385 5.023 -0.638 RESID 103 (L): CA 56.549 56.549 53.953 2.596 RESID 103 (L): CB 43.864 43.864 44.472 -0.608 RESID 103 (L): H 7.642 7.642 8.040 -0.398 RESID 104 (C): N 129.651 129.651 117.323 12.328 RESID 104 (C): HA 4.498 4.498 5.154 -0.656 RESID 104 (C): CA 58.076 58.076 58.502 -0.425 RESID 104 (C): CB 32.301 32.301 28.111 4.190 RESID 104 (C): H 8.638 8.638 8.933 -0.295 RESID 105 (C): N 120.206 120.206 118.129 2.077 RESID 105 (C): HA 4.806 4.806 4.751 0.055 RESID 105 (C): CA 58.271 58.271 56.957 1.314 RESID 105 (C): CB 32.062 32.062 29.923 2.139 RESID 105 (C): H 8.158 8.158 7.914 0.244 RESID 106 (L): N 115.513 115.513 120.835 -5.322 RESID 106 (L): HA 4.054 4.054 4.167 -0.113 RESID 106 (L): CA 56.110 56.110 56.513 -0.403 RESID 106 (L): CB 41.227 41.227 42.277 -1.050 RESID 106 (L): H 8.466 8.466 8.120 0.346 RESID 107 (R): N 122.711 122.711 118.624 4.087 RESID 107 (R): HA 3.993 3.993 4.330 -0.337 RESID 107 (R): CA 58.311 58.311 56.205 2.106 RESID 107 (R): CB 28.965 28.965 29.411 -0.446 RESID 107 (R): H 8.131 8.131 8.145 -0.014 RESID 108 (C): N 119.055 119.055 118.254 0.801 RESID 108 (C): HA 4.101 4.101 4.745 -0.644 RESID 108 (C): CA 63.936 63.936 57.499 6.437 RESID 108 (C): CB 30.934 30.934 27.188 3.746 RESID 108 (C): H 8.010 8.010 7.891 0.119 RESID 109 (I): N 107.315 107.315 113.601 -6.286 RESID 109 (I): HA 4.684 4.684 4.464 0.220 RESID 109 (I): CA 60.483 60.483 60.943 -0.460 RESID 109 (I): CB 38.320 38.320 38.852 -0.532 RESID 109 (I): H 7.105 7.105 7.503 -0.398 RESID 110 (Q): N 122.468 122.468 121.507 0.961 RESID 110 (Q): HA 4.268 4.268 4.442 -0.174 RESID 110 (Q): CA 55.981 55.981 55.748 0.232 RESID 110 (Q): CB 29.656 29.656 28.727 0.929 RESID 110 (Q): H 7.156 7.156 8.168 -1.012 RESID 111 (K): N 124.650 124.650 125.830 -1.180 RESID 111 (K): HA 4.246 4.246 4.393 -0.147 RESID 111 (K): CA 56.546 56.546 56.825 -0.279 RESID 111 (K): CB 32.846 32.846 33.279 -0.433 RESID 111 (K): H 8.522 8.522 8.229 0.293 RESID 112 (N): N 120.972 120.972 118.492 2.480 RESID 112 (N): HA 4.778 4.778 4.969 -0.191 RESID 112 (N): CA 52.902 52.902 52.767 0.135 RESID 112 (N): CB 39.328 39.328 39.451 -0.123 RESID 112 (N): H 8.360 8.360 8.429 -0.069 RESID 113 (E): N 121.710 121.710 121.189 0.521 RESID 113 (E): HA 4.248 4.248 4.567 -0.319 RESID 113 (E): CA 58.611 58.611 56.078 2.533 RESID 113 (E): CB 29.590 29.590 30.056 -0.466 RESID 113 (E): H 9.023 9.023 8.461 0.562 RESID 114 (T): N 112.186 112.186 111.687 0.499 RESID 114 (T): HA 4.321 4.321 4.660 -0.339 RESID 114 (T): CA 63.161 63.161 61.696 1.465 RESID 114 (T): CB 69.481 69.481 69.144 0.337 RESID 114 (T): H 8.112 8.112 8.211 -0.099 RESID 115 (N): N 119.112 119.112 119.559 -0.447 RESID 115 (N): HA 4.829 4.829 4.746 0.083 RESID 115 (N): CA 53.110 53.110 52.784 0.326 RESID 115 (N): CB 38.659 38.659 40.355 -1.696 RESID 115 (N): H 8.047 8.047 7.955 0.092 RESID 116 (N): N 117.175 117.175 119.387 -2.212 RESID 116 (N): HA 4.615 4.615 4.918 -0.303 RESID 116 (N): CA 53.965 53.965 52.975 0.990 RESID 116 (N): CB 38.173 38.173 37.852 0.321 RESID 116 (N): H 8.364 8.364 8.536 -0.172 RESID 117 (G): N 107.294 107.294 108.063 -0.769 RESID 117 (G): CA 45.882 45.882 44.942 0.940 RESID 117 (G): H 8.264 8.264 8.011 0.253 RESID 118 (S): N 115.475 115.475 114.133 1.342 RESID 118 (S): HA 4.586 4.586 4.589 -0.003 RESID 118 (S): CA 57.974 57.974 57.294 0.680 RESID 118 (S): CB 64.479 64.479 64.828 -0.349 RESID 118 (S): H 7.905 7.905 8.223 -0.318 RESID 119 (T): N 111.360 111.360 116.423 -5.063 RESID 119 (T): HA 4.450 4.450 4.609 -0.159 RESID 119 (T): CA 61.215 61.215 61.338 -0.123 RESID 119 (T): CB 70.569 70.569 70.392 0.177 RESID 119 (T): H 8.044 8.044 8.185 -0.141 RESID 120 (C): N 122.708 122.708 122.708 0.000 RESID 120 (C): HA 4.255 4.255 4.643 -0.388 RESID 120 (C): CA 61.469 61.469 58.220 3.249 RESID 120 (C): CB 30.892 30.892 28.861 2.031 RESID 120 (C): H 8.045 8.045 8.515 -0.470 RESID 121 (I): N 132.463 132.463 124.124 8.339 RESID 121 (I): HA 4.025 4.025 3.887 0.138 RESID 121 (I): CA 63.353 63.353 63.098 0.255 RESID 121 (I): CB 38.222 38.222 37.772 0.450 RESID 121 (I): H 8.237 8.237 8.386 -0.149 RESID 122 (C): N 123.931 123.931 117.735 6.196 RESID 122 (C): HA 4.233 4.233 3.828 0.405 RESID 122 (C): CA 60.230 60.230 60.432 -0.202 RESID 122 (C): CB 30.602 30.602 25.869 4.733 RESID 122 (C): H 9.355 9.355 7.536 1.819 RESID 123 (R): N 119.561 119.561 120.561 -1.000 RESID 123 (R): HA 4.150 4.150 4.336 -0.186 RESID 123 (R): CA 53.177 53.177 58.329 -5.152 RESID 123 (R): CB 27.961 27.961 30.582 -2.621 RESID 123 (R): H 7.677 7.677 7.835 -0.158 RESID 124 (V): N 122.794 122.794 120.871 1.923 RESID 124 (V): HA 4.081 4.081 4.107 -0.026 RESID 124 (V): CA 60.647 60.647 60.075 0.572 RESID 124 (V): CB 32.857 32.857 31.182 1.675 RESID 124 (V): H 7.578 7.578 7.219 0.359 RESID 125 (P): HA 4.263 4.263 4.554 -0.291 RESID 125 (P): CA 63.268 63.268 62.549 0.719 RESID 125 (P): CB 32.379 32.379 32.888 -0.509 RESID 126 (R): N 128.350 128.350 118.749 9.601 RESID 126 (R): HA 3.912 3.912 4.073 -0.161 RESID 126 (R): CA 59.653 59.653 59.359 0.294 RESID 126 (R): CB 29.339 29.339 29.712 -0.373 RESID 126 (R): H 9.534 9.534 8.852 0.682 RESID 127 (A): N 119.169 119.169 121.704 -2.535 RESID 127 (A): HA 4.192 4.192 4.009 0.183 RESID 127 (A): CA 55.227 55.227 55.065 0.162 RESID 127 (A): CB 18.363 18.363 17.823 0.540 RESID 127 (A): H 9.263 9.263 8.332 0.931 RESID 128 (Q): N 117.345 117.345 118.578 -1.233 RESID 128 (Q): HA 4.209 4.209 4.084 0.125 RESID 128 (Q): CA 58.506 58.506 58.549 -0.043 RESID 128 (Q): CB 28.220 28.220 28.244 -0.024 RESID 128 (Q): H 7.448 7.448 8.209 -0.761 RESID 129 (L): N 120.561 120.561 120.567 -0.006 RESID 129 (L): HA 4.088 4.088 3.963 0.125 RESID 129 (L): CA 57.952 57.952 57.830 0.122 RESID 129 (L): CB 41.817 41.817 41.834 -0.017 RESID 129 (L): H 7.622 7.622 7.545 0.077 RESID 130 (E): N 119.122 119.122 118.544 0.578 RESID 130 (E): HA 3.956 3.956 3.934 0.022 RESID 130 (E): CA 59.353 59.353 59.903 -0.550 RESID 130 (E): CB 29.337 29.337 29.198 0.139 RESID 130 (E): H 8.656 8.656 8.664 -0.008 RESID 131 (E): N 121.469 121.469 119.203 2.266 RESID 131 (E): HA 4.163 4.163 3.988 0.175 RESID 131 (E): CA 59.288 59.288 59.998 -0.710 RESID 131 (E): CB 29.422 29.422 29.517 -0.095 RESID 131 (E): H 7.922 7.922 7.834 0.088 RESID 132 (E): N 119.241 119.241 119.178 0.063 RESID 132 (E): HA 3.998 3.998 4.000 -0.002 RESID 132 (E): CA 59.327 59.327 59.359 -0.032 RESID 132 (E): CB 29.421 29.421 29.275 0.146 RESID 132 (E): H 8.099 8.099 7.630 0.469 RESID 133 (A): N 121.302 121.302 121.760 -0.458 RESID 133 (A): HA 4.053 4.053 4.056 -0.003 RESID 133 (A): CA 54.973 54.973 55.159 -0.186 RESID 133 (A): CB 18.154 18.154 18.287 -0.133 RESID 133 (A): H 7.795 7.795 7.688 0.107 RESID 134 (R): N 118.757 118.757 118.409 0.348 RESID 134 (R): HA 4.143 4.143 4.055 0.088 RESID 134 (R): CA 59.438 59.438 59.252 0.186 RESID 134 (R): CB 30.148 30.148 30.228 -0.080 RESID 134 (R): H 8.145 8.145 7.966 0.179 RESID 135 (K): N 119.496 119.496 119.263 0.233 RESID 135 (K): HA 4.073 4.073 4.195 -0.122 RESID 135 (K): CA 59.327 59.327 58.614 0.713 RESID 135 (K): CB 32.539 32.539 32.724 -0.185 RESID 135 (K): H 8.036 8.036 7.589 0.447 RESID 136 (K): N 116.645 116.645 118.570 -1.925 RESID 136 (K): HA 4.362 4.362 4.406 -0.044 RESID 136 (K): CA 56.575 56.575 55.050 1.524 RESID 136 (K): CB 33.629 33.629 32.390 1.239 RESID 136 (K): H 7.682 7.682 7.748 -0.066 RESID 137 (G): N 109.349 109.349 109.229 0.120 RESID 137 (G): CA 46.358 46.358 46.279 0.079 RESID 137 (G): H 8.064 8.064 7.784 0.280 RESID 138 (T): N 112.870 112.870 113.749 -0.879 RESID 138 (T): HA 4.735 4.735 4.627 0.108 RESID 138 (T): CA 59.308 59.308 60.563 -1.255 RESID 138 (T): CB 70.755 70.755 70.840 -0.085 RESID 138 (T): H 8.111 8.111 8.128 -0.017 RESID 139 (Q): N 118.177 118.177 120.115 -1.938 RESID 139 (Q): HA 4.609 4.609 4.651 -0.042 RESID 139 (Q): CA 54.435 54.435 55.202 -0.767 RESID 139 (Q): CB 30.777 30.777 31.204 -0.427 RESID 139 (Q): H 8.227 8.227 8.263 -0.036 RESID 140 (V): N 123.601 123.601 120.891 2.710 RESID 140 (V): HA 3.790 3.790 4.521 -0.731 RESID 140 (V): CA 63.934 63.934 61.430 2.504 RESID 140 (V): CB 32.154 32.154 33.899 -1.745 RESID 140 (V): H 8.839 8.839 8.502 0.337 RESID 141 (S): HA 4.524 4.524 4.700 -0.176 RESID 141 (S): CA 57.841 57.841 58.055 -0.214 RESID 141 (S): CB 64.174 64.174 63.819 0.355 RESID 142 (F): N 123.726 123.726 126.567 -2.841 RESID 142 (F): HA 4.458 4.458 4.885 -0.427 RESID 142 (F): CA 58.673 58.673 57.696 0.977 RESID 142 (F): CB 40.055 40.055 41.828 -1.773 RESID 142 (F): H 7.534 7.534 8.343 -0.809 RESID 143 (H): N 126.548 126.548 118.502 8.046 RESID 143 (H): HA 4.336 4.336 4.452 -0.116 RESID 143 (H): CA 56.837 56.837 56.209 0.628 RESID 143 (H): CB 31.949 31.949 32.864 -0.915 RESID 143 (H): H 8.308 8.308 7.265 1.043 RESID 144 (Q): N 115.094 115.094 115.692 -0.598 RESID 144 (Q): HA 4.433 4.433 4.637 -0.204 RESID 144 (Q): CA 54.210 54.210 53.385 0.825 RESID 144 (Q): CB 32.925 32.925 32.055 0.870 RESID 144 (Q): H 7.203 7.203 6.984 0.219 RESID 145 (C): N 123.088 123.088 118.497 4.591 RESID 145 (C): HA 4.961 4.961 5.023 -0.062 RESID 145 (C): CA 57.978 57.978 56.783 1.195 RESID 145 (C): CB 33.555 33.555 29.784 3.771 RESID 145 (C): H 8.668 8.668 8.566 0.102 RESID 146 (V): N 113.265 113.265 117.791 -4.526 RESID 146 (V): HA 4.238 4.238 4.173 0.065 RESID 146 (V): CA 64.001 64.001 65.282 -1.281 RESID 146 (V): CB 32.157 32.157 32.115 0.042 RESID 146 (V): H 8.198 8.198 8.233 -0.035 RESID 147 (H): N 120.556 120.556 119.000 1.556 RESID 147 (H): HA 4.604 4.604 4.324 0.280 RESID 147 (H): CA 58.708 58.708 58.029 0.679 RESID 147 (H): CB 32.204 32.204 29.286 2.918 RESID 147 (H): H 7.151 7.151 8.221 -1.070 RESID 148 (C): N 112.110 112.110 112.218 -0.108 RESID 148 (C): HA 4.889 4.889 4.802 0.087 RESID 148 (C): CA 57.952 57.952 55.499 2.453 RESID 148 (C): CB 32.956 32.956 30.273 2.683 RESID 148 (C): H 7.413 7.413 7.292 0.121 RESID 149 (G): N 112.797 112.797 108.146 4.651 RESID 149 (G): CA 45.327 45.327 44.356 0.971 RESID 149 (G): H 6.949 6.949 8.290 -1.341 RESID 150 (C): N 127.277 127.277 121.014 6.263 RESID 150 (C): HA 3.932 3.932 4.541 -0.609 RESID 150 (C): CA 61.362 61.362 57.232 4.130 RESID 150 (C): CB 30.632 30.632 29.828 0.804 RESID 150 (C): H 8.240 8.240 7.136 1.104 RESID 151 (R): N 125.476 125.476 128.361 -2.885 RESID 151 (R): HA 4.775 4.775 4.345 0.430 RESID 151 (R): CA 56.164 56.164 55.333 0.831 RESID 151 (R): CB 30.354 30.354 29.270 1.084 RESID 151 (R): H 8.492 8.492 8.635 -0.143 RESID 152 (G): N 117.275 117.275 108.699 8.576 RESID 152 (G): CA 45.523 45.523 45.439 0.084 RESID 152 (G): H 9.812 9.812 7.691 2.121 RESID 153 (C): N 126.187 126.187 119.051 7.136 RESID 153 (C): HA 4.842 4.842 4.774 0.068 RESID 153 (C): CA 57.130 57.130 55.779 1.351 RESID 153 (C): CB 31.368 31.368 27.070 4.298 RESID 153 (C): H 8.930 8.930 8.295 0.635 RESID 154 (A): N 125.869 125.869 126.647 -0.778 RESID 154 (A): HA 4.159 4.159 4.864 -0.705 RESID 154 (A): CA 53.187 53.187 51.120 2.067 RESID 154 (A): CB 18.937 18.937 21.639 -2.702 RESID 154 (A): H 8.616 8.616 8.239 0.377 RESID 155 (S): N 116.724 116.724 116.994 -0.270 RESID 155 (S): HA 4.283 4.283 4.217 0.066 RESID 155 (S): CA 60.136 60.136 61.222 -1.086 RESID 155 (S): CB 63.575 63.575 63.409 0.166 RESID 155 (S): H 9.358 9.358 8.982 0.376 RESID 156 (T): N 111.893 111.893 112.933 -1.040 RESID 156 (T): HA 4.358 4.358 4.157 0.201 RESID 156 (T): CA 61.264 61.264 63.717 -2.453 RESID 156 (T): CB 69.999 69.999 69.116 0.883 RESID 156 (T): H 7.638 7.638 8.271 -0.633 N HA C CA CB H RESID 1 (S): -0.142 0.010 ----- 0.327 -0.804 0.172 RESID 2 (P): ----- -0.168 ----- 0.356 -0.253 ----- RESID 3 (R): -0.582 -0.189 ----- 0.625 -0.894 0.218 RESID 4 (I): 3.878 -0.382 ----- 0.694 -1.985 -0.061 RESID 5 (K): 3.831 -0.291 ----- 0.546 -0.770 0.149 RESID 6 (T): -0.239 -0.201 ----- -0.257 0.061 -0.182 RESID 7 (R): -2.136 -0.180 ----- -0.708 0.345 -0.163 RESID 8 (R): 2.958 -0.275 ----- 0.561 -0.225 0.134 RESID 9 (S): 3.555 -0.537 ----- 0.597 -0.687 0.275 RESID 10 (K): 3.061 -0.198 ----- 0.312 -1.553 -0.200 RESID 11 (P): ----- -0.155 ----- 0.320 -0.125 ----- RESID 12 (A): 2.029 -0.401 ----- 0.472 1.091 0.159 RESID 13 (P): ----- -0.273 ----- 0.272 0.401 ----- RESID 14 (D): 0.102 0.112 ----- -0.525 1.207 -0.356 RESID 15 (G): 5.566 ----- ----- -1.431 ----- 0.315 RESID 16 (F): 0.442 -0.127 ----- 1.297 0.557 -0.180 RESID 17 (E): -3.767 -0.022 ----- -0.207 -0.871 0.844 RESID 18 (K): -1.964 0.111 ----- -0.692 -0.111 -0.483 RESID 19 (I): -0.788 0.039 ----- 1.257 0.921 -0.455 RESID 20 (K): 1.856 -0.124 ----- 1.128 -0.239 0.151 RESID 21 (P): ----- -0.315 ----- 1.764 -0.714 ----- RESID 22 (T): -0.589 -0.176 ----- -0.107 0.568 -1.080 RESID 23 (L): 0.016 0.242 ----- 0.755 -1.362 0.425 RESID 24 (T): 3.886 0.154 ----- 0.628 0.678 1.647 RESID 25 (D): 1.115 0.161 ----- 0.858 -0.391 0.042 RESID 26 (F): -2.077 0.317 ----- 0.656 0.545 -0.024 RESID 27 (E): 0.887 0.066 ----- -0.243 0.635 0.116 RESID 28 (I): 2.309 -0.050 ----- -0.292 0.164 1.190 RESID 29 (Q): -0.755 0.171 ----- 0.538 1.120 0.481 RESID 30 (L): 0.630 0.049 ----- -0.003 0.395 -0.101 RESID 31 (R): 1.494 0.218 ----- -1.036 0.338 -0.402 RESID 32 (D): 0.455 0.091 ----- -0.256 0.000 0.662 RESID 33 (A): -0.317 0.214 ----- -0.437 0.169 0.709 RESID 34 (Q): -3.054 0.220 ----- -2.225 1.234 -0.815 RESID 35 (K): 1.733 0.155 ----- -1.645 0.913 -0.632 RESID 36 (D): 1.472 0.176 ----- -2.330 0.726 0.554 RESID 37 (K): 3.104 0.279 ----- -2.018 0.196 0.857 RESID 38 (S): 4.307 -0.216 ----- 0.854 0.215 0.711 RESID 39 (S): 0.305 -0.056 ----- -0.086 -1.419 0.299 RESID 40 (K): -0.668 -0.134 ----- 0.463 -0.906 0.425 RESID 41 (L): -3.927 -0.258 ----- 0.350 -0.144 -0.419 RESID 42 (A): 0.852 -0.257 ----- 0.472 -0.426 -0.068 RESID 43 (A): -0.114 -0.131 ----- 1.291 -1.022 0.449 RESID 44 (K): -1.475 0.389 ----- -0.944 1.866 -0.470 RESID 45 (S): 4.645 0.031 ----- 0.179 -0.571 -0.092 RESID 46 (N): -0.595 0.206 ----- -1.792 -0.063 -0.122 RESID 47 (E): -0.320 0.241 ----- 0.313 0.145 -0.096 RESID 48 (Q): 0.207 0.176 ----- 0.372 0.881 0.575 RESID 49 (L): 0.093 0.268 ----- -0.104 -0.278 0.196 RESID 50 (W): 1.863 0.033 ----- 1.097 0.798 0.730 RESID 51 (E): -0.267 0.015 ----- 0.685 0.348 0.388 RESID 52 (I): -0.414 -0.048 ----- 0.281 0.326 0.157 RESID 53 (M): 1.038 0.387 ----- -0.458 -0.035 0.850 RESID 54 (Q): 1.625 0.332 ----- 0.627 -1.095 0.504 RESID 55 (L): 3.161 0.138 ----- 0.865 0.810 0.259 RESID 56 (H): 0.287 0.168 ----- 0.666 0.883 0.638 RESID 57 (H): 2.129 -0.195 ----- 1.726 -1.485 0.438 RESID 58 (Q): 0.142 0.040 ----- -0.038 0.753 0.666 RESID 59 (R): 2.790 -0.451 ----- 1.717 ----- 0.600 RESID 60 (S): -0.436 0.252 ----- 3.172 0.578 -0.325 RESID 61 (R): 1.814 0.147 ----- -0.875 -1.123 0.979 RESID 62 (Y): 3.310 0.384 ----- -1.249 -0.362 0.218 RESID 63 (I): 0.704 -0.264 ----- 0.073 -0.204 -0.965 RESID 64 (Y): -0.961 0.348 ----- -0.942 1.190 -0.046 RESID 65 (T): 0.046 -0.520 ----- 0.057 0.256 0.053 RESID 66 (L): 1.682 -0.531 ----- 0.339 2.232 0.618 RESID 67 (Y): -4.237 0.264 ----- -0.701 0.935 -0.318 RESID 68 (Y): -2.911 -0.553 ----- 1.540 -0.778 0.002 RESID 69 (K): -4.084 -0.021 ----- -0.076 -1.696 -0.468 RESID 70 (R): -4.108 0.190 ----- -1.084 0.358 0.034 RESID 71 (K): 1.297 0.263 ----- -0.005 -0.696 -1.005 RESID 72 (A): -3.017 -0.075 ----- 1.125 1.366 0.822 RESID 73 (I): -8.460 ----- ----- ----- 0.974 -0.476 RESID 74 (S): -0.160 -0.400 ----- 0.386 0.339 0.319 RESID 75 (K): -2.893 -0.379 ----- -0.324 -0.052 -0.116 RESID 76 (D): -2.513 0.003 ----- -0.438 0.005 -0.374 RESID 77 (L): 0.195 0.073 ----- -0.069 ----- 0.628 RESID 78 (Y): 1.713 -0.208 ----- 2.374 0.621 -0.069 RESID 79 (D): -2.473 0.054 ----- 0.230 -0.526 0.545 RESID 80 (W): 1.504 0.094 ----- 0.552 0.543 -0.591 RESID 81 (L): 0.534 1.322 ----- 0.482 0.230 0.778 RESID 82 (I): 0.001 0.044 ----- -2.176 -1.450 0.286 RESID 83 (K): 5.892 -0.133 ----- 1.603 -0.609 0.261 RESID 84 (E): -2.513 -0.378 ----- 0.475 0.616 0.894 RESID 85 (K): -6.593 -0.168 ----- 0.411 -2.201 -0.024 RESID 86 (Y): -2.304 -0.322 ----- 2.359 -0.425 0.615 RESID 87 (A): -4.607 0.353 ----- -1.346 1.214 -0.834 RESID 88 (D): -0.983 -0.388 ----- -0.128 -0.872 -0.840 RESID 89 (K): -1.154 -0.252 ----- -0.356 0.368 -0.310 RESID 90 (L): -0.509 -0.015 ----- -0.961 -0.604 -0.018 RESID 91 (L): 2.775 -0.266 ----- -0.883 0.155 -0.592 RESID 92 (I): -2.270 -0.640 ----- -0.576 0.449 -0.409 RESID 93 (A): -5.316 -0.160 ----- -0.697 -0.097 -1.301 RESID 94 (K): -3.185 -0.074 ----- -1.815 -0.693 -0.839 RESID 95 (W): 1.546 0.293 ----- -2.629 -0.848 -0.019 RESID 96 (R): -3.191 -0.134 ----- -1.303 -0.439 -0.373 RESID 97 (K): 3.469 0.380 ----- -2.103 1.300 0.420 RESID 98 (T): 5.763 -0.232 ----- 2.841 -0.392 0.222 RESID 99 (G): 3.686 ----- ----- -0.056 ----- 0.631 RESID 100 (Y): -1.745 0.077 ----- 2.095 3.554 0.348 RESID 101 (E): -1.491 0.372 ----- 2.349 -0.450 1.945 RESID 102 (K): -3.695 -0.381 ----- -1.205 0.228 0.462 RESID 103 (L): -0.110 -0.638 ----- 2.596 -0.608 -0.398 RESID 104 (C): 12.328 -0.656 ----- -0.425 4.190 -0.295 RESID 105 (C): 2.077 0.055 ----- 1.314 2.139 0.244 RESID 106 (L): -5.322 -0.113 ----- -0.403 -1.050 0.346 RESID 107 (R): 4.087 -0.337 ----- 2.106 -0.446 -0.014 RESID 108 (C): 0.801 -0.644 ----- 6.437 3.746 0.119 RESID 109 (I): -6.286 0.220 ----- -0.460 -0.532 -0.398 RESID 110 (Q): 0.961 -0.174 ----- 0.232 0.929 -1.012 RESID 111 (K): -1.180 -0.147 ----- -0.279 -0.433 0.293 RESID 112 (N): 2.480 -0.191 ----- 0.135 -0.123 -0.069 RESID 113 (E): 0.521 -0.319 ----- 2.533 -0.466 0.562 RESID 114 (T): 0.499 -0.339 ----- 1.465 0.337 -0.099 RESID 115 (N): -0.447 0.083 ----- 0.326 -1.696 0.092 RESID 116 (N): -2.212 -0.303 ----- 0.990 0.321 -0.172 RESID 117 (G): -0.769 ----- ----- 0.940 ----- 0.253 RESID 118 (S): 1.342 -0.003 ----- 0.680 -0.349 -0.318 RESID 119 (T): -5.063 -0.159 ----- -0.123 0.177 -0.141 RESID 120 (C): 0.000 -0.388 ----- 3.249 2.031 -0.470 RESID 121 (I): 8.339 0.138 ----- 0.255 0.450 -0.149 RESID 122 (C): 6.196 0.405 ----- -0.202 4.733 1.819 RESID 123 (R): -1.000 -0.186 ----- -5.152 -2.621 -0.158 RESID 124 (V): 1.923 -0.026 ----- 0.572 1.675 0.359 RESID 125 (P): ----- -0.291 ----- 0.719 -0.509 ----- RESID 126 (R): 9.601 -0.161 ----- 0.294 -0.373 0.682 RESID 127 (A): -2.535 0.183 ----- 0.162 0.540 0.931 RESID 128 (Q): -1.233 0.125 ----- -0.043 -0.024 -0.761 RESID 129 (L): -0.006 0.125 ----- 0.122 -0.017 0.077 RESID 130 (E): 0.578 0.022 ----- -0.550 0.139 -0.008 RESID 131 (E): 2.266 0.175 ----- -0.710 -0.095 0.088 RESID 132 (E): 0.063 -0.002 ----- -0.032 0.146 0.469 RESID 133 (A): -0.458 -0.003 ----- -0.186 -0.133 0.107 RESID 134 (R): 0.348 0.088 ----- 0.186 -0.080 0.179 RESID 135 (K): 0.233 -0.122 ----- 0.713 -0.185 0.447 RESID 136 (K): -1.925 -0.044 ----- 1.524 1.239 -0.066 RESID 137 (G): 0.120 ----- ----- 0.079 ----- 0.280 RESID 138 (T): -0.879 0.108 ----- -1.255 -0.085 -0.017 RESID 139 (Q): -1.938 -0.042 ----- -0.767 -0.427 -0.036 RESID 140 (V): 2.710 -0.731 ----- 2.504 -1.745 0.337 RESID 141 (S): ----- -0.176 ----- -0.214 0.355 ----- RESID 142 (F): -2.841 -0.427 ----- 0.977 -1.773 -0.809 RESID 143 (H): 8.046 -0.116 ----- 0.628 -0.915 1.043 RESID 144 (Q): -0.598 -0.204 ----- 0.825 0.870 0.219 RESID 145 (C): 4.591 -0.062 ----- 1.195 3.771 0.102 RESID 146 (V): -4.526 0.065 ----- -1.281 0.042 -0.035 RESID 147 (H): 1.556 0.280 ----- 0.679 2.918 -1.070 RESID 148 (C): -0.108 0.087 ----- 2.453 2.683 0.121 RESID 149 (G): 4.651 ----- ----- 0.971 ----- -1.341 RESID 150 (C): 6.263 -0.609 ----- 4.130 0.804 1.104 RESID 151 (R): -2.885 0.430 ----- 0.831 1.084 -0.143 RESID 152 (G): 8.576 ----- ----- 0.084 ----- 2.121 RESID 153 (C): 7.136 0.068 ----- 1.351 4.298 0.635 RESID 154 (A): -0.778 -0.705 ----- 2.067 -2.702 0.377 RESID 155 (S): -0.270 0.066 ----- -1.086 0.166 0.376 RESID 156 (T): -1.040 0.201 ----- -2.453 0.883 -0.633 DATA CS_STAT_INFO N RMS: 3.204 ppm Count: 150 Average Difference: -0.384 +/- 3.192 ppm DATA CS_STAT_INFO HA RMS: 0.334 ppm Count: 163 Average Difference: 0.049 +/- 0.331 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.376 ppm Count: 156 Average Difference: -0.237 +/- 1.360 ppm DATA CS_STAT_INFO CB RMS: 1.245 ppm Count: 148 Average Difference: -0.183 +/- 1.236 ppm DATA CS_STAT_INFO HN RMS: 0.594 ppm Count: 150 Average Difference: -0.110 +/- 0.586 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 0 (G): CA 43.750 43.750 44.694 -0.944 RESID 1 (S): N 117.201 117.201 115.989 1.212 RESID 1 (S): HA 4.809 4.809 4.829 -0.020 RESID 1 (S): CA 56.525 56.525 57.081 -0.556 RESID 1 (S): CB 63.385 63.385 64.237 -0.852 RESID 1 (S): H 8.381 8.381 8.237 0.144 RESID 2 (P): HA 4.468 4.468 4.646 -0.178 RESID 2 (P): CA 63.292 63.292 62.795 0.496 RESID 2 (P): CB 32.174 32.174 32.167 0.007 RESID 3 (R): N 121.649 121.649 121.330 0.319 RESID 3 (R): HA 4.324 4.324 4.685 -0.361 RESID 3 (R): CA 56.226 56.226 55.624 0.602 RESID 3 (R): CB 30.732 30.732 31.621 -0.889 RESID 3 (R): H 8.428 8.428 8.294 0.134 RESID 4 (I): N 122.500 122.500 123.773 -1.273 RESID 4 (I): HA 4.181 4.181 4.269 -0.088 RESID 4 (I): CA 60.943 60.943 61.081 -0.138 RESID 4 (I): CB 38.751 38.751 38.206 0.545 RESID 4 (I): H 8.165 8.165 8.463 -0.298 RESID 5 (K): N 126.237 126.237 127.238 -1.001 RESID 5 (K): HA 4.402 4.402 4.639 -0.237 RESID 5 (K): CA 56.422 56.422 55.827 0.595 RESID 5 (K): CB 33.130 33.130 33.733 -0.603 RESID 5 (K): H 8.500 8.500 8.468 0.032 RESID 6 (T): N 116.495 116.495 117.194 -0.699 RESID 6 (T): HA 4.323 4.323 4.554 -0.231 RESID 6 (T): CA 61.918 61.918 61.646 0.272 RESID 6 (T): CB 69.963 69.963 70.175 -0.212 RESID 6 (T): H 8.194 8.194 8.332 -0.138 RESID 7 (R): N 124.128 124.128 122.609 1.519 RESID 7 (R): HA 4.396 4.396 4.457 -0.061 RESID 7 (R): CA 56.128 56.128 55.737 0.391 RESID 7 (R): CB 30.953 30.953 31.643 -0.690 RESID 7 (R): H 8.458 8.458 8.505 -0.047 RESID 8 (R): N 123.384 123.384 121.857 1.527 RESID 8 (R): HA 4.424 4.424 4.092 0.332 RESID 8 (R): CA 56.011 56.011 56.394 -0.383 RESID 8 (R): CB 31.058 31.058 29.903 1.155 RESID 8 (R): H 8.526 8.526 8.581 -0.055 RESID 9 (S): N 118.446 118.446 116.570 1.876 RESID 9 (S): HA 4.473 4.473 4.615 -0.142 RESID 9 (S): CA 58.568 58.568 57.947 0.621 RESID 9 (S): CB 63.986 63.986 64.560 -0.574 RESID 9 (S): H 8.450 8.450 8.306 0.144 RESID 10 (K): N 124.117 124.117 125.810 -1.693 RESID 10 (K): HA 4.673 4.673 4.872 -0.199 RESID 10 (K): CA 54.412 54.412 53.606 0.806 RESID 10 (K): CB 32.693 32.693 33.691 -0.999 RESID 10 (K): H 8.426 8.426 8.554 -0.128 RESID 11 (P): HA 4.360 4.360 4.534 -0.174 RESID 11 (P): CA 62.861 62.861 62.581 0.280 RESID 11 (P): CB 32.106 32.106 32.672 -0.566 RESID 12 (A): N 124.420 124.420 122.997 1.423 RESID 12 (A): HA 2.889 2.889 3.342 -0.453 RESID 12 (A): CA 49.735 49.735 48.875 0.860 RESID 12 (A): CB 18.066 18.066 17.116 0.950 RESID 12 (A): H 7.890 7.890 7.715 0.175 RESID 13 (P): HA 4.207 4.207 4.440 -0.233 RESID 13 (P): CA 62.111 62.111 61.864 0.247 RESID 13 (P): CB 32.582 32.582 32.483 0.099 RESID 14 (D): N 119.535 119.535 120.334 -0.799 RESID 14 (D): HA 4.379 4.379 4.306 0.073 RESID 14 (D): CA 56.427 56.427 57.279 -0.852 RESID 14 (D): CB 41.177 41.177 40.685 0.492 RESID 14 (D): H 8.206 8.206 8.659 -0.453 RESID 15 (G): N 113.273 113.273 107.665 5.608 RESID 15 (G): CA 45.146 45.146 46.709 -1.563 RESID 15 (G): H 8.723 8.723 8.463 0.260 RESID 16 (F): N 123.113 123.113 122.619 0.494 RESID 16 (F): HA 4.125 4.125 4.261 -0.136 RESID 16 (F): CA 60.715 60.715 59.569 1.145 RESID 16 (F): CB 39.639 39.639 39.140 0.499 RESID 16 (F): H 8.127 8.127 8.303 -0.176 RESID 17 (E): N 115.695 115.695 119.340 -3.645 RESID 17 (E): HA 3.768 3.768 3.838 -0.070 RESID 17 (E): CA 59.234 59.234 59.475 -0.241 RESID 17 (E): CB 28.495 28.495 29.379 -0.884 RESID 17 (E): H 9.088 9.088 8.151 0.937 RESID 18 (K): N 115.887 115.887 117.247 -1.360 RESID 18 (K): HA 4.165 4.165 4.075 0.090 RESID 18 (K): CA 58.249 58.249 58.885 -0.636 RESID 18 (K): CB 32.725 32.725 32.927 -0.202 RESID 18 (K): H 7.285 7.285 7.775 -0.490 RESID 19 (I): N 110.277 110.277 110.532 -0.255 RESID 19 (I): HA 4.722 4.722 4.701 0.021 RESID 19 (I): CA 61.093 61.093 59.671 1.422 RESID 19 (I): CB 39.139 39.139 37.895 1.244 RESID 19 (I): H 7.031 7.031 7.502 -0.471 RESID 20 (K): N 124.540 124.540 122.374 2.166 RESID 20 (K): HA 3.603 3.603 3.660 -0.057 RESID 20 (K): CA 60.917 60.917 60.251 0.666 RESID 20 (K): CB 30.210 30.210 30.723 -0.513 RESID 20 (K): H 7.666 7.666 7.364 0.302 RESID 21 (P): HA 4.292 4.292 4.588 -0.296 RESID 21 (P): CA 66.990 66.990 65.210 1.780 RESID 21 (P): CB 30.779 30.779 31.488 -0.709 RESID 22 (T): N 114.917 114.917 115.003 -0.086 RESID 22 (T): HA 3.866 3.866 4.084 -0.218 RESID 22 (T): CA 66.575 66.575 66.532 0.043 RESID 22 (T): CB 68.731 68.731 68.195 0.535 RESID 22 (T): H 7.331 7.331 8.314 -0.983 RESID 23 (L): N 120.152 120.152 120.234 -0.082 RESID 23 (L): HA 4.397 4.397 4.015 0.382 RESID 23 (L): CA 58.740 58.740 57.731 1.009 RESID 23 (L): CB 40.489 40.489 41.813 -1.324 RESID 23 (L): H 7.991 7.991 7.604 0.387 RESID 24 (T): N 119.365 119.365 116.325 3.040 RESID 24 (T): HA 4.095 4.095 3.886 0.208 RESID 24 (T): CA 66.834 66.834 67.090 -0.256 RESID 24 (T): CB 68.614 68.614 68.387 0.227 RESID 24 (T): H 9.175 9.175 7.540 1.635 RESID 25 (D): N 122.865 122.865 121.443 1.422 RESID 25 (D): HA 4.483 4.483 4.381 0.102 RESID 25 (D): CA 58.158 58.158 57.407 0.751 RESID 25 (D): CB 40.329 40.329 40.465 -0.136 RESID 25 (D): H 7.714 7.714 7.762 -0.048 RESID 26 (F): N 116.182 116.182 118.597 -2.415 RESID 26 (F): HA 4.457 4.457 4.162 0.295 RESID 26 (F): CA 62.531 62.531 61.790 0.741 RESID 26 (F): CB 39.468 39.468 38.842 0.626 RESID 26 (F): H 7.816 7.816 7.905 -0.089 RESID 27 (E): N 120.107 120.107 119.100 1.007 RESID 27 (E): HA 4.113 4.113 4.039 0.074 RESID 27 (E): CA 59.852 59.852 59.936 -0.084 RESID 27 (E): CB 29.692 29.692 29.100 0.592 RESID 27 (E): H 8.068 8.068 7.865 0.203 RESID 28 (I): N 121.494 121.494 119.545 1.949 RESID 28 (I): HA 3.718 3.718 3.753 -0.035 RESID 28 (I): CA 65.002 65.002 65.338 -0.336 RESID 28 (I): CB 38.023 38.023 37.911 0.112 RESID 28 (I): H 8.531 8.531 7.341 1.190 RESID 29 (Q): N 118.941 118.941 119.786 -0.845 RESID 29 (Q): HA 4.180 4.180 4.037 0.143 RESID 29 (Q): CA 59.507 59.507 58.956 0.551 RESID 29 (Q): CB 29.783 29.783 28.502 1.282 RESID 29 (Q): H 8.117 8.117 7.548 0.569 RESID 30 (L): N 121.724 121.724 120.966 0.758 RESID 30 (L): HA 4.032 4.032 3.973 0.059 RESID 30 (L): CA 58.333 58.333 58.447 -0.114 RESID 30 (L): CB 42.339 42.339 41.941 0.398 RESID 30 (L): H 8.677 8.677 8.726 -0.049 RESID 31 (R): N 120.629 120.629 119.522 1.107 RESID 31 (R): HA 4.105 4.105 3.872 0.233 RESID 31 (R): CA 59.340 59.340 60.286 -0.946 RESID 31 (R): CB 30.044 30.044 29.814 0.230 RESID 31 (R): H 8.227 8.227 8.477 -0.250 RESID 32 (D): N 120.233 120.233 119.807 0.426 RESID 32 (D): HA 4.484 4.484 4.387 0.097 RESID 32 (D): CA 57.199 57.199 57.740 -0.541 RESID 32 (D): CB 40.202 40.202 40.312 -0.110 RESID 32 (D): H 8.407 8.407 7.883 0.524 RESID 33 (A): N 121.939 121.939 122.491 -0.552 RESID 33 (A): HA 4.321 4.321 4.011 0.310 RESID 33 (A): CA 54.207 54.207 55.082 -0.875 RESID 33 (A): CB 18.738 18.738 18.402 0.336 RESID 33 (A): H 8.057 8.057 7.507 0.550 RESID 34 (Q): N 114.736 114.736 117.361 -2.625 RESID 34 (Q): HA 4.248 4.248 4.050 0.198 RESID 34 (Q): CA 56.567 56.567 58.895 -2.328 RESID 34 (Q): CB 29.743 29.743 28.616 1.127 RESID 34 (Q): H 7.746 7.746 8.449 -0.703 RESID 35 (K): N 120.534 120.534 118.395 2.139 RESID 35 (K): HA 4.232 4.232 4.305 -0.073 RESID 35 (K): CA 57.427 57.427 57.706 -0.279 RESID 35 (K): CB 32.887 32.887 32.699 0.188 RESID 35 (K): H 7.570 7.570 7.808 -0.238 RESID 36 (D): N 120.943 120.943 121.187 -0.244 RESID 36 (D): HA 4.595 4.595 4.360 0.235 RESID 36 (D): CA 54.983 54.983 57.000 -2.017 RESID 36 (D): CB 41.129 41.129 40.480 0.649 RESID 36 (D): H 8.375 8.375 8.591 -0.216 RESID 37 (K): N 122.598 122.598 117.727 4.871 RESID 37 (K): HA 4.365 4.365 3.970 0.395 RESID 37 (K): CA 56.725 56.725 58.064 -1.339 RESID 37 (K): CB 32.823 32.823 33.071 -0.247 RESID 37 (K): H 8.446 8.446 7.581 0.865 RESID 38 (S): N 115.849 115.849 111.820 4.029 RESID 38 (S): HA 4.423 4.423 4.236 0.187 RESID 38 (S): CA 59.193 59.193 59.016 0.177 RESID 38 (S): CB 63.744 63.744 63.072 0.672 RESID 38 (S): H 8.392 8.392 7.747 0.645 RESID 39 (S): N 117.258 117.258 116.538 0.720 RESID 39 (S): HA 4.445 4.445 4.496 -0.051 RESID 39 (S): CA 58.933 58.933 59.401 -0.468 RESID 39 (S): CB 63.711 63.711 63.641 0.070 RESID 39 (S): H 8.283 8.283 8.455 -0.172 RESID 40 (K): N 122.427 122.427 122.674 -0.247 RESID 40 (K): HA 4.321 4.321 4.418 -0.097 RESID 40 (K): CA 56.847 56.847 55.611 1.236 RESID 40 (K): CB 32.764 32.764 32.080 0.684 RESID 40 (K): H 8.263 8.263 8.253 0.010 RESID 41 (L): N 121.281 121.281 121.991 -0.710 RESID 41 (L): HA 4.308 4.308 4.440 -0.132 RESID 41 (L): CA 55.335 55.335 55.923 -0.588 RESID 41 (L): CB 42.212 42.212 43.416 -1.204 RESID 41 (L): H 8.068 8.068 8.149 -0.081 RESID 42 (A): N 123.964 123.964 120.483 3.481 RESID 42 (A): HA 4.274 4.274 3.884 0.390 RESID 42 (A): CA 52.851 52.851 52.987 -0.136 RESID 42 (A): CB 19.135 19.135 17.609 1.526 RESID 42 (A): H 8.111 8.111 8.396 -0.285 RESID 43 (A): N 122.146 122.146 120.761 1.385 RESID 43 (A): HA 4.297 4.297 4.400 -0.103 RESID 43 (A): CA 52.727 52.727 51.539 1.188 RESID 43 (A): CB 19.318 19.318 19.956 -0.637 RESID 43 (A): H 8.101 8.101 7.744 0.357 RESID 44 (K): N 119.454 119.454 122.364 -2.910 RESID 44 (K): HA 4.349 4.349 3.948 0.401 RESID 44 (K): CA 56.267 56.267 56.937 -0.670 RESID 44 (K): CB 32.825 32.825 31.365 1.460 RESID 44 (K): H 8.198 8.198 8.619 -0.421 RESID 45 (S): N 116.660 116.660 115.434 1.226 RESID 45 (S): HA 4.368 4.368 4.430 -0.062 RESID 45 (S): CA 58.477 58.477 58.740 -0.263 RESID 45 (S): CB 64.063 64.063 64.654 -0.591 RESID 45 (S): H 8.251 8.251 8.033 0.218 RESID 46 (N): N 120.516 120.516 120.172 0.344 RESID 46 (N): HA 4.361 4.361 4.115 0.246 RESID 46 (N): CA 54.657 54.657 56.148 -1.491 RESID 46 (N): CB 37.649 37.649 37.919 -0.270 RESID 46 (N): H 8.498 8.498 8.466 0.032 RESID 47 (E): N 117.964 117.964 118.287 -0.323 RESID 47 (E): HA 3.350 3.350 3.344 0.006 RESID 47 (E): CA 59.213 59.213 59.178 0.035 RESID 47 (E): CB 28.998 28.998 29.082 -0.084 RESID 47 (E): H 8.016 8.016 8.350 -0.334 RESID 48 (Q): N 119.468 119.468 119.213 0.255 RESID 48 (Q): HA 4.250 4.250 4.048 0.202 RESID 48 (Q): CA 58.529 58.529 58.695 -0.166 RESID 48 (Q): CB 28.902 28.902 27.909 0.993 RESID 48 (Q): H 7.892 7.892 8.108 -0.216 RESID 49 (L): N 120.145 120.145 120.055 0.090 RESID 49 (L): HA 4.232 4.232 4.037 0.195 RESID 49 (L): CA 57.479 57.479 58.081 -0.603 RESID 49 (L): CB 41.391 41.391 41.020 0.371 RESID 49 (L): H 7.699 7.699 7.708 -0.009 RESID 50 (W): N 119.596 119.596 118.482 1.114 RESID 50 (W): HA 4.520 4.520 4.474 0.046 RESID 50 (W): CA 58.353 58.353 57.191 1.162 RESID 50 (W): CB 28.880 28.880 27.828 1.052 RESID 50 (W): H 8.385 8.385 7.559 0.826 RESID 51 (E): N 119.362 119.362 119.464 -0.102 RESID 51 (E): HA 4.145 4.145 4.120 0.025 RESID 51 (E): CA 60.035 60.035 59.308 0.727 RESID 51 (E): CB 29.675 29.675 29.386 0.289 RESID 51 (E): H 8.223 8.223 7.768 0.455 RESID 52 (I): N 119.018 119.018 119.404 -0.386 RESID 52 (I): HA 3.673 3.673 3.712 -0.039 RESID 52 (I): CA 65.511 65.511 65.183 0.328 RESID 52 (I): CB 38.532 38.532 38.208 0.324 RESID 52 (I): H 7.801 7.801 7.503 0.298 RESID 53 (M): N 118.133 118.133 117.086 1.047 RESID 53 (M): HA 4.452 4.452 4.099 0.353 RESID 53 (M): CA 58.216 58.216 58.586 -0.370 RESID 53 (M): CB 31.838 31.838 31.902 -0.065 RESID 53 (M): H 8.411 8.411 7.594 0.817 RESID 54 (Q): N 120.855 120.855 119.363 1.492 RESID 54 (Q): HA 4.333 4.333 4.010 0.323 RESID 54 (Q): CA 59.004 59.004 58.322 0.682 RESID 54 (Q): CB 27.824 27.824 28.913 -1.089 RESID 54 (Q): H 8.860 8.860 8.427 0.433 RESID 55 (L): N 122.788 122.788 119.867 2.921 RESID 55 (L): HA 4.302 4.302 4.151 0.151 RESID 55 (L): CA 58.685 58.685 57.966 0.719 RESID 55 (L): CB 42.695 42.695 41.872 0.823 RESID 55 (L): H 8.298 8.298 8.000 0.298 RESID 56 (H): N 118.426 118.426 118.009 0.417 RESID 56 (H): HA 4.317 4.317 4.178 0.139 RESID 56 (H): CA 60.732 60.732 60.409 0.323 RESID 56 (H): CB 30.530 30.530 29.761 0.769 RESID 56 (H): H 8.416 8.416 7.798 0.618 RESID 57 (H): N 121.197 121.197 119.424 1.773 RESID 57 (H): HA 4.318 4.318 4.619 -0.301 RESID 57 (H): CA 60.739 60.739 58.741 1.998 RESID 57 (H): CB 28.726 28.726 30.221 -1.495 RESID 57 (H): H 8.608 8.608 8.331 0.277 RESID 58 (Q): N 118.739 118.739 118.791 -0.052 RESID 58 (Q): HA 4.202 4.202 4.210 -0.008 RESID 58 (Q): CA 59.507 59.507 59.135 0.372 RESID 58 (Q): CB 29.111 29.111 28.710 0.401 RESID 58 (Q): H 9.206 9.206 8.203 1.003 RESID 59 (R): N 122.498 122.498 120.008 2.490 RESID 59 (R): HA 3.437 3.437 3.681 -0.244 RESID 59 (R): CA 60.361 60.361 59.079 1.282 RESID 59 (R): H 8.623 8.623 8.159 0.464 RESID 60 (S): N 114.930 114.930 115.560 -0.630 RESID 60 (S): HA 4.515 4.515 4.246 0.269 RESID 60 (S): CA 64.832 64.832 62.036 2.796 RESID 60 (S): CB 63.583 63.583 62.957 0.626 RESID 60 (S): H 7.993 7.993 8.552 -0.559 RESID 61 (R): N 124.417 124.417 122.751 1.666 RESID 61 (R): HA 4.204 4.204 4.187 0.017 RESID 61 (R): CA 58.852 58.852 59.194 -0.341 RESID 61 (R): CB 29.077 29.077 29.890 -0.813 RESID 61 (R): H 9.569 9.569 8.674 0.895 RESID 62 (Y): N 124.484 124.484 120.743 3.741 RESID 62 (Y): HA 4.676 4.676 4.287 0.389 RESID 62 (Y): CA 61.006 61.006 62.020 -1.014 RESID 62 (Y): CB 38.392 38.392 38.667 -0.275 RESID 62 (Y): H 8.622 8.622 7.976 0.646 RESID 63 (I): N 119.789 119.789 119.110 0.679 RESID 63 (I): HA 3.492 3.492 3.793 -0.301 RESID 63 (I): CA 65.693 65.693 65.610 0.083 RESID 63 (I): CB 38.023 38.023 38.305 -0.282 RESID 63 (I): H 7.588 7.588 8.087 -0.499 RESID 64 (Y): N 120.485 120.485 121.120 -0.635 RESID 64 (Y): HA 4.577 4.577 4.350 0.227 RESID 64 (Y): CA 61.759 61.759 61.942 -0.183 RESID 64 (Y): CB 39.772 39.772 38.459 1.313 RESID 64 (Y): H 9.166 9.166 9.274 -0.108 RESID 65 (T): N 117.072 117.072 116.473 0.599 RESID 65 (T): HA 3.562 3.562 4.003 -0.441 RESID 65 (T): CA 67.016 67.016 66.127 0.889 RESID 65 (T): CB 68.711 68.711 68.649 0.062 RESID 65 (T): H 8.987 8.987 8.583 0.404 RESID 66 (L): N 122.107 122.107 121.524 0.583 RESID 66 (L): HA 3.782 3.782 4.282 -0.500 RESID 66 (L): CA 58.476 58.476 58.227 0.249 RESID 66 (L): CB 43.183 43.183 40.893 2.290 RESID 66 (L): H 8.286 8.286 7.695 0.591 RESID 67 (Y): N 115.264 115.264 119.124 -3.860 RESID 67 (Y): HA 4.344 4.344 4.084 0.260 RESID 67 (Y): CA 60.830 60.830 61.632 -0.802 RESID 67 (Y): CB 40.376 40.376 39.506 0.870 RESID 67 (Y): H 7.983 7.983 8.385 -0.402 RESID 68 (Y): N 113.945 113.945 116.394 -2.449 RESID 68 (Y): HA 3.699 3.699 4.239 -0.540 RESID 68 (Y): CA 62.030 62.030 60.305 1.725 RESID 68 (Y): CB 38.046 38.046 38.764 -0.718 RESID 68 (Y): H 8.297 8.297 7.642 0.655 RESID 69 (K): N 114.346 114.346 118.431 -4.085 RESID 69 (K): HA 4.564 4.564 4.351 0.213 RESID 69 (K): CA 56.821 56.821 56.861 -0.040 RESID 69 (K): CB 31.980 31.980 33.276 -1.296 RESID 69 (K): H 7.084 7.084 7.455 -0.371 RESID 70 (R): N 114.676 114.676 119.462 -4.786 RESID 70 (R): HA 4.251 4.251 4.133 0.118 RESID 70 (R): CA 56.314 56.314 57.067 -0.753 RESID 70 (R): CB 31.128 31.128 30.808 0.320 RESID 70 (R): H 8.178 8.178 8.165 0.013 RESID 71 (K): N 115.371 115.371 115.963 -0.592 RESID 71 (K): HA 4.036 4.036 3.798 0.238 RESID 71 (K): CA 57.121 57.121 57.139 -0.018 RESID 71 (K): CB 28.897 28.897 30.498 -1.601 RESID 71 (K): H 6.843 6.843 7.828 -0.985 RESID 72 (A): N 117.701 117.701 121.314 -3.613 RESID 72 (A): HA 4.395 4.395 4.475 -0.080 RESID 72 (A): CA 52.597 52.597 51.745 0.852 RESID 72 (A): CB 21.560 21.560 19.914 1.646 RESID 72 (A): H 8.560 8.560 7.692 0.868 RESID 73 (I): N 107.605 107.605 116.813 -9.208 RESID 73 (I): CB 42.724 42.724 41.658 1.066 RESID 73 (I): H 7.074 7.074 7.479 -0.405 RESID 74 (S): N 118.425 118.425 118.494 -0.069 RESID 74 (S): HA 4.484 4.484 4.884 -0.400 RESID 74 (S): CA 57.082 57.082 57.056 0.026 RESID 74 (S): CB 65.396 65.396 64.642 0.754 RESID 74 (S): H 8.797 8.797 8.524 0.273 RESID 75 (K): N 121.891 121.891 125.541 -3.650 RESID 75 (K): HA 3.851 3.851 4.237 -0.386 RESID 75 (K): CA 59.624 59.624 59.790 -0.166 RESID 75 (K): CB 32.368 32.368 32.430 -0.062 RESID 75 (K): H 9.024 9.024 9.107 -0.083 RESID 76 (D): N 115.908 115.908 118.653 -2.745 RESID 76 (D): HA 4.423 4.423 4.397 0.026 RESID 76 (D): CA 57.362 57.362 57.543 -0.181 RESID 76 (D): CB 40.391 40.391 40.334 0.057 RESID 76 (D): H 8.161 8.161 8.600 -0.439 RESID 77 (L): N 121.705 121.705 121.395 0.310 RESID 77 (L): HA 4.180 4.180 4.129 0.051 RESID 77 (L): CA 57.818 57.818 57.782 0.036 RESID 77 (L): H 8.345 8.345 7.773 0.572 RESID 78 (Y): N 121.511 121.511 119.971 1.540 RESID 78 (Y): HA 3.789 3.789 4.002 -0.213 RESID 78 (Y): CA 62.857 62.857 60.723 2.134 RESID 78 (Y): CB 38.369 38.369 37.757 0.612 RESID 78 (Y): H 8.598 8.598 8.644 -0.046 RESID 79 (D): N 117.189 117.189 119.712 -2.523 RESID 79 (D): HA 4.066 4.066 4.018 0.048 RESID 79 (D): CA 57.219 57.219 57.109 0.110 RESID 79 (D): CB 40.003 40.003 40.693 -0.690 RESID 79 (D): H 9.106 9.106 8.547 0.559 RESID 80 (W): N 123.400 123.400 122.555 0.845 RESID 80 (W): HA 4.160 4.160 4.119 0.041 RESID 80 (W): CA 62.368 62.368 61.794 0.574 RESID 80 (W): CB 29.969 29.969 29.335 0.634 RESID 80 (W): H 7.931 7.931 8.457 -0.526 RESID 81 (L): N 119.674 119.674 118.687 0.987 RESID 81 (L): HA 3.971 3.971 2.599 1.372 RESID 81 (L): CA 58.294 58.294 57.541 0.753 RESID 81 (L): CB 41.818 41.818 41.493 0.325 RESID 81 (L): H 8.814 8.814 8.180 0.634 RESID 82 (I): N 118.746 118.746 119.289 -0.543 RESID 82 (I): HA 3.861 3.861 3.893 -0.032 RESID 82 (I): CA 62.734 62.734 64.015 -1.281 RESID 82 (I): CB 36.236 36.236 37.999 -1.763 RESID 82 (I): H 7.886 7.886 7.579 0.307 RESID 83 (K): N 124.819 124.819 119.133 5.686 RESID 83 (K): HA 3.911 3.911 4.145 -0.234 RESID 83 (K): CA 59.643 59.643 57.588 2.055 RESID 83 (K): CB 32.027 32.027 32.678 -0.651 RESID 83 (K): H 8.224 8.224 7.593 0.631 RESID 84 (E): N 115.404 115.404 118.498 -3.094 RESID 84 (E): HA 3.841 3.841 4.331 -0.490 RESID 84 (E): CA 55.582 55.582 54.528 1.054 RESID 84 (E): CB 29.459 29.459 28.885 0.574 RESID 84 (E): H 8.138 8.138 7.231 0.907 RESID 85 (K): N 111.563 111.563 118.654 -7.091 RESID 85 (K): HA 3.820 3.820 3.994 -0.174 RESID 85 (K): CA 57.890 57.890 57.056 0.834 RESID 85 (K): CB 28.005 28.005 30.820 -2.815 RESID 85 (K): H 7.719 7.719 7.952 -0.233 RESID 86 (Y): N 116.916 116.916 118.273 -1.357 RESID 86 (Y): HA 4.137 4.137 4.380 -0.243 RESID 86 (Y): CA 61.228 61.228 58.629 2.599 RESID 86 (Y): CB 39.535 39.535 40.898 -1.363 RESID 86 (Y): H 8.521 8.521 7.822 0.699 RESID 87 (A): N 113.715 113.715 118.584 -4.869 RESID 87 (A): HA 4.738 4.738 4.316 0.422 RESID 87 (A): CA 49.121 49.121 50.781 -1.660 RESID 87 (A): CB 23.295 23.295 22.023 1.272 RESID 87 (A): H 6.959 6.959 7.550 -0.591 RESID 88 (D): N 119.344 119.344 119.804 -0.460 RESID 88 (D): HA 4.544 4.544 4.947 -0.403 RESID 88 (D): CA 52.714 52.714 52.942 -0.228 RESID 88 (D): CB 41.845 41.845 43.303 -1.458 RESID 88 (D): H 7.870 7.870 8.803 -0.933 RESID 89 (K): N 125.312 125.312 126.267 -0.955 RESID 89 (K): HA 3.834 3.834 4.079 -0.245 RESID 89 (K): CA 59.409 59.409 59.761 -0.352 RESID 89 (K): CB 32.848 32.848 32.556 0.292 RESID 89 (K): H 8.467 8.467 8.781 -0.314 RESID 90 (L): N 119.899 119.899 120.475 -0.576 RESID 90 (L): HA 4.023 4.023 3.987 0.036 RESID 90 (L): CA 57.049 57.049 58.043 -0.994 RESID 90 (L): CB 41.099 41.099 41.661 -0.562 RESID 90 (L): H 8.076 8.076 7.973 0.103 RESID 91 (L): N 123.148 123.148 120.194 2.954 RESID 91 (L): HA 3.498 3.498 3.747 -0.249 RESID 91 (L): CA 56.971 56.971 57.738 -0.767 RESID 91 (L): CB 41.823 41.823 41.637 0.186 RESID 91 (L): H 7.120 7.120 7.577 -0.457 RESID 92 (I): N 116.780 116.780 118.342 -1.562 RESID 92 (I): HA 3.265 3.265 3.697 -0.432 RESID 92 (I): CA 65.178 65.178 64.978 0.200 RESID 92 (I): CB 38.209 38.209 37.544 0.665 RESID 92 (I): H 7.384 7.384 7.704 -0.320 RESID 93 (A): N 117.061 117.061 122.559 -5.498 RESID 93 (A): HA 3.930 3.930 4.009 -0.079 RESID 93 (A): CA 54.839 54.839 55.425 -0.586 RESID 93 (A): CB 18.125 18.125 18.081 0.044 RESID 93 (A): H 7.437 7.437 8.520 -1.083 RESID 94 (K): N 116.036 116.036 118.907 -2.871 RESID 94 (K): HA 3.803 3.803 3.719 0.084 RESID 94 (K): CA 56.945 56.945 59.191 -2.247 RESID 94 (K): CB 31.047 31.047 31.817 -0.769 RESID 94 (K): H 7.012 7.012 7.429 -0.417 RESID 95 (W): N 118.700 118.700 116.759 1.941 RESID 95 (W): HA 4.814 4.814 4.492 0.322 RESID 95 (W): CA 57.136 57.136 59.431 -2.295 RESID 95 (W): CB 28.171 28.171 29.007 -0.836 RESID 95 (W): H 7.611 7.611 7.506 0.105 RESID 96 (R): N 113.031 113.031 116.154 -3.123 RESID 96 (R): HA 4.233 4.233 4.285 -0.052 RESID 96 (R): CA 56.234 56.234 57.783 -1.549 RESID 96 (R): CB 30.245 30.245 30.560 -0.315 RESID 96 (R): H 7.066 7.066 7.298 -0.232 RESID 97 (K): N 123.252 123.252 119.511 3.741 RESID 97 (K): HA 4.634 4.634 4.269 0.365 RESID 97 (K): CA 54.937 54.937 57.066 -2.129 RESID 97 (K): CB 34.166 34.166 32.883 1.283 RESID 97 (K): H 8.467 8.467 8.013 0.454 RESID 98 (T): N 119.993 119.993 111.860 8.133 RESID 98 (T): HA 4.224 4.224 4.489 -0.265 RESID 98 (T): CA 64.670 64.670 61.305 3.365 RESID 98 (T): CB 69.200 69.200 70.067 -0.867 RESID 98 (T): H 8.329 8.329 8.036 0.293 RESID 99 (G): N 116.645 116.645 111.727 4.918 RESID 99 (G): CA 45.047 45.047 45.016 0.031 RESID 99 (G): H 9.273 9.273 8.745 0.528 RESID 100 (Y): N 120.784 120.784 122.184 -1.400 RESID 100 (Y): HA 4.704 4.704 4.660 0.044 RESID 100 (Y): CA 57.697 57.697 56.066 1.631 RESID 100 (Y): CB 39.413 39.413 35.840 3.573 RESID 100 (Y): H 8.457 8.457 8.274 0.183 RESID 101 (E): N 119.482 119.482 121.133 -1.651 RESID 101 (E): HA 4.601 4.601 4.417 0.184 RESID 101 (E): CA 61.207 61.207 58.062 3.145 RESID 101 (E): CB 29.648 29.648 30.327 -0.679 RESID 101 (E): H 9.836 9.836 7.897 1.939 RESID 102 (K): N 115.179 115.179 120.006 -4.827 RESID 102 (K): HA 4.295 4.295 4.706 -0.411 RESID 102 (K): CA 54.207 54.207 55.428 -1.222 RESID 102 (K): CB 32.489 32.489 32.643 -0.154 RESID 102 (K): H 8.291 8.291 7.796 0.495 RESID 103 (L): N 119.637 119.637 118.450 1.187 RESID 103 (L): HA 4.385 4.385 4.946 -0.561 RESID 103 (L): CA 56.549 56.549 54.185 2.364 RESID 103 (L): CB 43.864 43.864 44.288 -0.424 RESID 103 (L): H 7.642 7.642 7.858 -0.216 RESID 104 (C): N 129.651 129.651 117.156 12.495 RESID 104 (C): HA 4.498 4.498 5.146 -0.648 RESID 104 (C): CA 58.076 58.076 58.487 -0.411 RESID 104 (C): CB 32.301 32.301 28.129 4.172 RESID 104 (C): H 8.638 8.638 8.907 -0.269 RESID 105 (C): N 120.206 120.206 117.986 2.220 RESID 105 (C): HA 4.806 4.806 4.724 0.082 RESID 105 (C): CA 58.271 58.271 57.045 1.226 RESID 105 (C): CB 32.062 32.062 29.860 2.203 RESID 105 (C): H 8.158 8.158 7.933 0.225 RESID 106 (L): N 115.513 115.513 120.822 -5.309 RESID 106 (L): HA 4.054 4.054 4.186 -0.132 RESID 106 (L): CA 56.110 56.110 56.514 -0.404 RESID 106 (L): CB 41.227 41.227 42.238 -1.011 RESID 106 (L): H 8.466 8.466 8.086 0.380 RESID 107 (R): N 122.711 122.711 118.774 3.937 RESID 107 (R): HA 3.993 3.993 4.292 -0.299 RESID 107 (R): CA 58.311 58.311 56.067 2.244 RESID 107 (R): CB 28.965 28.965 29.363 -0.397 RESID 107 (R): H 8.131 8.131 8.054 0.077 RESID 108 (C): N 119.055 119.055 119.552 -0.497 RESID 108 (C): HA 4.101 4.101 4.739 -0.638 RESID 108 (C): CA 63.936 63.936 57.716 6.220 RESID 108 (C): CB 30.934 30.934 26.854 4.080 RESID 108 (C): H 8.010 8.010 8.114 -0.104 RESID 109 (I): N 107.315 107.315 113.770 -6.455 RESID 109 (I): HA 4.684 4.684 4.469 0.215 RESID 109 (I): CA 60.483 60.483 60.833 -0.350 RESID 109 (I): CB 38.320 38.320 38.811 -0.491 RESID 109 (I): H 7.105 7.105 7.588 -0.483 RESID 110 (Q): N 122.468 122.468 122.192 0.276 RESID 110 (Q): HA 4.268 4.268 4.211 0.057 RESID 110 (Q): CA 55.981 55.981 56.594 -0.613 RESID 110 (Q): CB 29.656 29.656 26.995 2.660 RESID 110 (Q): H 7.156 7.156 8.416 -1.260 RESID 111 (K): N 124.650 124.650 121.578 3.072 RESID 111 (K): HA 4.246 4.246 4.299 -0.053 RESID 111 (K): CA 56.546 56.546 57.434 -0.888 RESID 111 (K): CB 32.846 32.846 33.045 -0.199 RESID 111 (K): H 8.522 8.522 8.245 0.277 RESID 112 (N): N 120.972 120.972 117.365 3.607 RESID 112 (N): HA 4.778 4.778 4.792 -0.014 RESID 112 (N): CA 52.902 52.902 54.027 -1.125 RESID 112 (N): CB 39.328 39.328 39.903 -0.575 RESID 112 (N): H 8.360 8.360 8.455 -0.095 RESID 113 (E): N 121.710 121.710 121.351 0.359 RESID 113 (E): HA 4.248 4.248 4.580 -0.332 RESID 113 (E): CA 58.611 58.611 55.995 2.616 RESID 113 (E): CB 29.590 29.590 31.042 -1.452 RESID 113 (E): H 9.023 9.023 8.331 0.692 RESID 114 (T): N 112.186 112.186 117.995 -5.809 RESID 114 (T): HA 4.321 4.321 4.595 -0.274 RESID 114 (T): CA 63.161 63.161 61.997 1.164 RESID 114 (T): CB 69.481 69.481 71.177 -1.696 RESID 114 (T): H 8.112 8.112 8.371 -0.260 RESID 115 (N): N 119.112 119.112 121.041 -1.929 RESID 115 (N): HA 4.829 4.829 4.757 0.072 RESID 115 (N): CA 53.110 53.110 53.783 -0.673 RESID 115 (N): CB 38.659 38.659 39.351 -0.692 RESID 115 (N): H 8.047 8.047 8.682 -0.635 RESID 116 (N): N 117.175 117.175 119.626 -2.451 RESID 116 (N): HA 4.615 4.615 4.811 -0.196 RESID 116 (N): CA 53.965 53.965 52.450 1.515 RESID 116 (N): CB 38.173 38.173 38.670 -0.497 RESID 116 (N): H 8.364 8.364 8.259 0.105 RESID 117 (G): N 107.294 107.294 111.312 -4.018 RESID 117 (G): CA 45.882 45.882 44.743 1.139 RESID 117 (G): H 8.264 8.264 8.376 -0.112 RESID 118 (S): N 115.475 115.475 115.738 -0.263 RESID 118 (S): HA 4.586 4.586 4.580 0.006 RESID 118 (S): CA 57.974 57.974 57.482 0.492 RESID 118 (S): CB 64.479 64.479 65.332 -0.853 RESID 118 (S): H 7.905 7.905 8.166 -0.261 RESID 119 (T): N 111.360 111.360 115.869 -4.509 RESID 119 (T): HA 4.450 4.450 4.458 -0.008 RESID 119 (T): CA 61.215 61.215 61.734 -0.520 RESID 119 (T): CB 70.569 70.569 69.857 0.712 RESID 119 (T): H 8.044 8.044 8.093 -0.049 RESID 120 (C): N 122.708 122.708 121.554 1.154 RESID 120 (C): HA 4.255 4.255 4.686 -0.431 RESID 120 (C): CA 61.469 61.469 57.969 3.500 RESID 120 (C): CB 30.892 30.892 28.918 1.974 RESID 120 (C): H 8.045 8.045 8.464 -0.419 RESID 121 (I): N 132.463 132.463 123.984 8.479 RESID 121 (I): HA 4.025 4.025 3.900 0.125 RESID 121 (I): CA 63.353 63.353 62.989 0.365 RESID 121 (I): CB 38.222 38.222 37.775 0.447 RESID 121 (I): H 8.237 8.237 8.409 -0.172 RESID 122 (C): N 123.931 123.931 118.165 5.766 RESID 122 (C): HA 4.233 4.233 3.839 0.394 RESID 122 (C): CA 60.230 60.230 60.454 -0.224 RESID 122 (C): CB 30.602 30.602 25.781 4.821 RESID 122 (C): H 9.355 9.355 7.508 1.847 RESID 123 (R): N 119.561 119.561 120.593 -1.032 RESID 123 (R): HA 4.150 4.150 4.333 -0.183 RESID 123 (R): CA 53.177 53.177 58.100 -4.923 RESID 123 (R): CB 27.961 27.961 30.142 -2.181 RESID 123 (R): H 7.677 7.677 7.941 -0.264 RESID 124 (V): N 122.794 122.794 121.346 1.448 RESID 124 (V): HA 4.081 4.081 4.115 -0.034 RESID 124 (V): CA 60.647 60.647 60.474 0.173 RESID 124 (V): CB 32.857 32.857 31.158 1.699 RESID 124 (V): H 7.578 7.578 7.306 0.272 RESID 125 (P): HA 4.263 4.263 4.566 -0.303 RESID 125 (P): CA 63.268 63.268 62.387 0.881 RESID 125 (P): CB 32.379 32.379 32.848 -0.469 RESID 126 (R): N 128.350 128.350 119.995 8.355 RESID 126 (R): HA 3.912 3.912 4.077 -0.165 RESID 126 (R): CA 59.653 59.653 59.054 0.599 RESID 126 (R): CB 29.339 29.339 29.343 -0.004 RESID 126 (R): H 9.534 9.534 8.768 0.766 RESID 127 (A): N 119.169 119.169 119.727 -0.558 RESID 127 (A): HA 4.192 4.192 4.123 0.069 RESID 127 (A): CA 55.227 55.227 55.168 0.059 RESID 127 (A): CB 18.363 18.363 18.159 0.204 RESID 127 (A): H 9.263 9.263 8.063 1.200 RESID 128 (Q): N 117.345 117.345 118.379 -1.034 RESID 128 (Q): HA 4.209 4.209 4.054 0.155 RESID 128 (Q): CA 58.506 58.506 58.455 0.051 RESID 128 (Q): CB 28.220 28.220 28.186 0.034 RESID 128 (Q): H 7.448 7.448 8.125 -0.677 RESID 129 (L): N 120.561 120.561 120.519 0.042 RESID 129 (L): HA 4.088 4.088 4.242 -0.154 RESID 129 (L): CA 57.952 57.952 57.606 0.346 RESID 129 (L): CB 41.817 41.817 41.895 -0.078 RESID 129 (L): H 7.622 7.622 7.572 0.050 RESID 130 (E): N 119.122 119.122 118.738 0.384 RESID 130 (E): HA 3.956 3.956 3.889 0.067 RESID 130 (E): CA 59.353 59.353 59.694 -0.341 RESID 130 (E): CB 29.337 29.337 29.362 -0.025 RESID 130 (E): H 8.656 8.656 8.485 0.171 RESID 131 (E): N 121.469 121.469 118.969 2.500 RESID 131 (E): HA 4.163 4.163 4.009 0.154 RESID 131 (E): CA 59.288 59.288 59.440 -0.152 RESID 131 (E): CB 29.422 29.422 29.379 0.043 RESID 131 (E): H 7.922 7.922 7.778 0.144 RESID 132 (E): N 119.241 119.241 119.792 -0.551 RESID 132 (E): HA 3.998 3.998 3.973 0.025 RESID 132 (E): CA 59.327 59.327 59.205 0.122 RESID 132 (E): CB 29.421 29.421 29.373 0.047 RESID 132 (E): H 8.099 8.099 7.632 0.467 RESID 133 (A): N 121.302 121.302 121.718 -0.416 RESID 133 (A): HA 4.053 4.053 4.041 0.012 RESID 133 (A): CA 54.973 54.973 55.146 -0.173 RESID 133 (A): CB 18.154 18.154 18.220 -0.066 RESID 133 (A): H 7.795 7.795 7.629 0.166 RESID 134 (R): N 118.757 118.757 117.720 1.037 RESID 134 (R): HA 4.143 4.143 4.012 0.131 RESID 134 (R): CA 59.438 59.438 59.173 0.265 RESID 134 (R): CB 30.148 30.148 30.201 -0.053 RESID 134 (R): H 8.145 8.145 7.738 0.407 RESID 135 (K): N 119.496 119.496 117.717 1.779 RESID 135 (K): HA 4.073 4.073 4.220 -0.147 RESID 135 (K): CA 59.327 59.327 58.287 1.040 RESID 135 (K): CB 32.539 32.539 32.827 -0.288 RESID 135 (K): H 8.036 8.036 7.574 0.462 RESID 136 (K): N 116.645 116.645 117.352 -0.707 RESID 136 (K): HA 4.362 4.362 4.143 0.219 RESID 136 (K): CA 56.575 56.575 57.363 -0.788 RESID 136 (K): CB 33.629 33.629 33.222 0.407 RESID 136 (K): H 7.682 7.682 8.381 -0.699 RESID 137 (G): N 109.349 109.349 107.608 1.741 RESID 137 (G): CA 46.358 46.358 45.246 1.112 RESID 137 (G): H 8.064 8.064 8.104 -0.040 RESID 138 (T): N 112.870 112.870 113.575 -0.705 RESID 138 (T): HA 4.735 4.735 4.591 0.144 RESID 138 (T): CA 59.308 59.308 60.903 -1.595 RESID 138 (T): CB 70.755 70.755 70.554 0.201 RESID 138 (T): H 8.111 8.111 7.935 0.176 RESID 139 (Q): N 118.177 118.177 119.388 -1.211 RESID 139 (Q): HA 4.609 4.609 4.574 0.035 RESID 139 (Q): CA 54.435 54.435 54.800 -0.365 RESID 139 (Q): CB 30.777 30.777 30.966 -0.189 RESID 139 (Q): H 8.227 8.227 8.395 -0.168 RESID 140 (V): N 123.601 123.601 120.718 2.883 RESID 140 (V): HA 3.790 3.790 4.505 -0.715 RESID 140 (V): CA 63.934 63.934 61.110 2.824 RESID 140 (V): CB 32.154 32.154 33.748 -1.594 RESID 140 (V): H 8.839 8.839 8.277 0.562 RESID 141 (S): HA 4.524 4.524 4.566 -0.042 RESID 141 (S): CA 57.841 57.841 58.069 -0.228 RESID 141 (S): CB 64.174 64.174 63.535 0.639 RESID 142 (F): N 123.726 123.726 126.345 -2.619 RESID 142 (F): HA 4.458 4.458 4.706 -0.248 RESID 142 (F): CA 58.673 58.673 57.749 0.924 RESID 142 (F): CB 40.055 40.055 40.974 -0.919 RESID 142 (F): H 7.534 7.534 8.226 -0.692 RESID 143 (H): N 126.548 126.548 117.552 8.996 RESID 143 (H): HA 4.336 4.336 4.483 -0.147 RESID 143 (H): CA 56.837 56.837 55.821 1.016 RESID 143 (H): CB 31.949 31.949 32.139 -0.190 RESID 143 (H): H 8.308 8.308 7.151 1.157 RESID 144 (Q): N 115.094 115.094 116.395 -1.301 RESID 144 (Q): HA 4.433 4.433 4.595 -0.162 RESID 144 (Q): CA 54.210 54.210 53.421 0.789 RESID 144 (Q): CB 32.925 32.925 31.870 1.055 RESID 144 (Q): H 7.203 7.203 6.953 0.250 RESID 145 (C): N 123.088 123.088 119.012 4.076 RESID 145 (C): HA 4.961 4.961 4.917 0.044 RESID 145 (C): CA 57.978 57.978 57.342 0.636 RESID 145 (C): CB 33.555 33.555 29.554 4.001 RESID 145 (C): H 8.668 8.668 8.665 0.003 RESID 146 (V): N 113.265 113.265 121.295 -8.030 RESID 146 (V): HA 4.238 4.238 4.202 0.036 RESID 146 (V): CA 64.001 64.001 64.842 -0.841 RESID 146 (V): CB 32.157 32.157 32.366 -0.209 RESID 146 (V): H 8.198 8.198 8.499 -0.301 RESID 147 (H): N 120.556 120.556 118.495 2.061 RESID 147 (H): HA 4.604 4.604 4.333 0.271 RESID 147 (H): CA 58.708 58.708 58.284 0.424 RESID 147 (H): CB 32.204 32.204 29.119 3.085 RESID 147 (H): H 7.151 7.151 8.402 -1.251 RESID 148 (C): N 112.110 112.110 112.172 -0.062 RESID 148 (C): HA 4.889 4.889 4.842 0.047 RESID 148 (C): CA 57.952 57.952 55.562 2.390 RESID 148 (C): CB 32.956 32.956 30.291 2.665 RESID 148 (C): H 7.413 7.413 7.276 0.137 RESID 149 (G): N 112.797 112.797 108.180 4.617 RESID 149 (G): CA 45.327 45.327 44.327 1.000 RESID 149 (G): H 6.949 6.949 8.309 -1.360 RESID 150 (C): N 127.277 127.277 120.093 7.184 RESID 150 (C): HA 3.932 3.932 4.540 -0.608 RESID 150 (C): CA 61.362 61.362 57.148 4.214 RESID 150 (C): CB 30.632 30.632 29.680 0.952 RESID 150 (C): H 8.240 8.240 7.121 1.119 RESID 151 (R): N 125.476 125.476 126.999 -1.523 RESID 151 (R): HA 4.775 4.775 4.364 0.411 RESID 151 (R): CA 56.164 56.164 55.151 1.013 RESID 151 (R): CB 30.354 30.354 29.210 1.144 RESID 151 (R): H 8.492 8.492 8.635 -0.143 RESID 152 (G): N 117.275 117.275 108.268 9.007 RESID 152 (G): CA 45.523 45.523 45.402 0.121 RESID 152 (G): H 9.812 9.812 7.727 2.085 RESID 153 (C): N 126.187 126.187 118.866 7.321 RESID 153 (C): HA 4.842 4.842 4.827 0.015 RESID 153 (C): CA 57.130 57.130 55.830 1.300 RESID 153 (C): CB 31.368 31.368 27.879 3.489 RESID 153 (C): H 8.930 8.930 8.224 0.706 RESID 154 (A): N 125.869 125.869 126.357 -0.488 RESID 154 (A): HA 4.159 4.159 4.919 -0.760 RESID 154 (A): CA 53.187 53.187 51.528 1.659 RESID 154 (A): CB 18.937 18.937 21.312 -2.375 RESID 154 (A): H 8.616 8.616 8.339 0.277 RESID 155 (S): N 116.724 116.724 117.001 -0.277 RESID 155 (S): HA 4.283 4.283 4.374 -0.091 RESID 155 (S): CA 60.136 60.136 60.018 0.118 RESID 155 (S): CB 63.575 63.575 64.005 -0.430 RESID 155 (S): H 9.358 9.358 8.893 0.465 RESID 156 (T): N 111.893 111.893 114.644 -2.751 RESID 156 (T): HA 4.358 4.358 4.095 0.263 RESID 156 (T): CA 61.264 61.264 64.262 -2.998 RESID 156 (T): CB 69.999 69.999 69.003 0.996 RESID 156 (T): H 7.638 7.638 8.091 -0.453 N HA C CA CB H RESID 1 (S): 1.212 -0.020 ----- -0.556 -0.852 0.144 RESID 2 (P): ----- -0.178 ----- 0.496 0.007 ----- RESID 3 (R): 0.319 -0.361 ----- 0.602 -0.889 0.134 RESID 4 (I): -1.273 -0.088 ----- -0.138 0.545 -0.298 RESID 5 (K): -1.001 -0.237 ----- 0.595 -0.603 0.032 RESID 6 (T): -0.699 -0.231 ----- 0.272 -0.212 -0.138 RESID 7 (R): 1.519 -0.061 ----- 0.391 -0.690 -0.047 RESID 8 (R): 1.527 0.332 ----- -0.383 1.155 -0.055 RESID 9 (S): 1.876 -0.142 ----- 0.621 -0.574 0.144 RESID 10 (K): -1.693 -0.199 ----- 0.806 -0.999 -0.128 RESID 11 (P): ----- -0.174 ----- 0.280 -0.566 ----- RESID 12 (A): 1.423 -0.453 ----- 0.860 0.950 0.175 RESID 13 (P): ----- -0.233 ----- 0.247 0.099 ----- RESID 14 (D): -0.799 0.073 ----- -0.852 0.492 -0.453 RESID 15 (G): 5.608 ----- ----- -1.563 ----- 0.260 RESID 16 (F): 0.494 -0.136 ----- 1.145 0.499 -0.176 RESID 17 (E): -3.645 -0.070 ----- -0.241 -0.884 0.937 RESID 18 (K): -1.360 0.090 ----- -0.636 -0.202 -0.490 RESID 19 (I): -0.255 0.021 ----- 1.422 1.244 -0.471 RESID 20 (K): 2.166 -0.057 ----- 0.666 -0.513 0.302 RESID 21 (P): ----- -0.296 ----- 1.780 -0.709 ----- RESID 22 (T): -0.086 -0.218 ----- 0.043 0.535 -0.983 RESID 23 (L): -0.082 0.382 ----- 1.009 -1.324 0.387 RESID 24 (T): 3.040 0.208 ----- -0.256 0.227 1.635 RESID 25 (D): 1.422 0.102 ----- 0.751 -0.136 -0.048 RESID 26 (F): -2.415 0.295 ----- 0.741 0.626 -0.089 RESID 27 (E): 1.007 0.074 ----- -0.084 0.592 0.203 RESID 28 (I): 1.949 -0.035 ----- -0.336 0.112 1.190 RESID 29 (Q): -0.845 0.143 ----- 0.551 1.282 0.569 RESID 30 (L): 0.758 0.059 ----- -0.114 0.398 -0.049 RESID 31 (R): 1.107 0.233 ----- -0.946 0.230 -0.250 RESID 32 (D): 0.426 0.097 ----- -0.541 -0.110 0.524 RESID 33 (A): -0.552 0.310 ----- -0.875 0.336 0.550 RESID 34 (Q): -2.625 0.198 ----- -2.328 1.127 -0.703 RESID 35 (K): 2.139 -0.073 ----- -0.279 0.188 -0.238 RESID 36 (D): -0.244 0.235 ----- -2.017 0.649 -0.216 RESID 37 (K): 4.871 0.395 ----- -1.339 -0.247 0.865 RESID 38 (S): 4.029 0.187 ----- 0.177 0.672 0.645 RESID 39 (S): 0.720 -0.051 ----- -0.468 0.070 -0.172 RESID 40 (K): -0.247 -0.097 ----- 1.236 0.684 0.010 RESID 41 (L): -0.710 -0.132 ----- -0.588 -1.204 -0.081 RESID 42 (A): 3.481 0.390 ----- -0.136 1.526 -0.285 RESID 43 (A): 1.385 -0.103 ----- 1.188 -0.637 0.357 RESID 44 (K): -2.910 0.401 ----- -0.670 1.460 -0.421 RESID 45 (S): 1.226 -0.062 ----- -0.263 -0.591 0.218 RESID 46 (N): 0.344 0.246 ----- -1.491 -0.270 0.032 RESID 47 (E): -0.323 0.006 ----- 0.035 -0.084 -0.334 RESID 48 (Q): 0.255 0.202 ----- -0.166 0.993 -0.216 RESID 49 (L): 0.090 0.195 ----- -0.603 0.371 -0.009 RESID 50 (W): 1.114 0.046 ----- 1.162 1.052 0.826 RESID 51 (E): -0.102 0.025 ----- 0.727 0.289 0.455 RESID 52 (I): -0.386 -0.039 ----- 0.328 0.324 0.298 RESID 53 (M): 1.047 0.353 ----- -0.370 -0.065 0.817 RESID 54 (Q): 1.492 0.323 ----- 0.682 -1.089 0.433 RESID 55 (L): 2.921 0.151 ----- 0.719 0.823 0.298 RESID 56 (H): 0.417 0.139 ----- 0.323 0.769 0.618 RESID 57 (H): 1.773 -0.301 ----- 1.998 -1.495 0.277 RESID 58 (Q): -0.052 -0.008 ----- 0.372 0.401 1.003 RESID 59 (R): 2.490 -0.244 ----- 1.282 ----- 0.464 RESID 60 (S): -0.630 0.269 ----- 2.796 0.626 -0.559 RESID 61 (R): 1.666 0.017 ----- -0.341 -0.813 0.895 RESID 62 (Y): 3.741 0.389 ----- -1.014 -0.275 0.646 RESID 63 (I): 0.679 -0.301 ----- 0.083 -0.282 -0.499 RESID 64 (Y): -0.635 0.227 ----- -0.183 1.313 -0.108 RESID 65 (T): 0.599 -0.441 ----- 0.889 0.062 0.404 RESID 66 (L): 0.583 -0.500 ----- 0.249 2.290 0.591 RESID 67 (Y): -3.860 0.260 ----- -0.802 0.870 -0.402 RESID 68 (Y): -2.449 -0.540 ----- 1.725 -0.718 0.655 RESID 69 (K): -4.085 0.213 ----- -0.040 -1.296 -0.371 RESID 70 (R): -4.786 0.118 ----- -0.753 0.320 0.013 RESID 71 (K): -0.592 0.238 ----- -0.018 -1.601 -0.985 RESID 72 (A): -3.613 -0.080 ----- 0.852 1.646 0.868 RESID 73 (I): -9.208 ----- ----- ----- 1.066 -0.405 RESID 74 (S): -0.069 -0.400 ----- 0.026 0.754 0.273 RESID 75 (K): -3.650 -0.386 ----- -0.166 -0.062 -0.083 RESID 76 (D): -2.745 0.026 ----- -0.181 0.057 -0.439 RESID 77 (L): 0.310 0.051 ----- 0.036 ----- 0.572 RESID 78 (Y): 1.540 -0.213 ----- 2.134 0.612 -0.046 RESID 79 (D): -2.523 0.048 ----- 0.110 -0.690 0.559 RESID 80 (W): 0.845 0.041 ----- 0.574 0.634 -0.526 RESID 81 (L): 0.987 1.372 ----- 0.753 0.325 0.634 RESID 82 (I): -0.543 -0.032 ----- -1.281 -1.763 0.307 RESID 83 (K): 5.686 -0.234 ----- 2.055 -0.651 0.631 RESID 84 (E): -3.094 -0.490 ----- 1.054 0.574 0.907 RESID 85 (K): -7.091 -0.174 ----- 0.834 -2.815 -0.233 RESID 86 (Y): -1.357 -0.243 ----- 2.599 -1.363 0.699 RESID 87 (A): -4.869 0.422 ----- -1.660 1.272 -0.591 RESID 88 (D): -0.460 -0.403 ----- -0.228 -1.458 -0.933 RESID 89 (K): -0.955 -0.245 ----- -0.352 0.292 -0.314 RESID 90 (L): -0.576 0.036 ----- -0.994 -0.562 0.103 RESID 91 (L): 2.954 -0.249 ----- -0.767 0.186 -0.457 RESID 92 (I): -1.562 -0.432 ----- 0.200 0.665 -0.320 RESID 93 (A): -5.498 -0.079 ----- -0.586 0.044 -1.083 RESID 94 (K): -2.871 0.084 ----- -2.247 -0.769 -0.417 RESID 95 (W): 1.941 0.322 ----- -2.295 -0.836 0.105 RESID 96 (R): -3.123 -0.052 ----- -1.549 -0.315 -0.232 RESID 97 (K): 3.741 0.365 ----- -2.129 1.283 0.454 RESID 98 (T): 8.133 -0.265 ----- 3.365 -0.867 0.293 RESID 99 (G): 4.918 ----- ----- 0.031 ----- 0.528 RESID 100 (Y): -1.400 0.044 ----- 1.631 3.573 0.183 RESID 101 (E): -1.651 0.184 ----- 3.145 -0.679 1.939 RESID 102 (K): -4.827 -0.411 ----- -1.222 -0.154 0.495 RESID 103 (L): 1.187 -0.561 ----- 2.364 -0.424 -0.216 RESID 104 (C): 12.495 -0.648 ----- -0.411 4.172 -0.269 RESID 105 (C): 2.220 0.082 ----- 1.226 2.203 0.225 RESID 106 (L): -5.309 -0.132 ----- -0.404 -1.011 0.380 RESID 107 (R): 3.937 -0.299 ----- 2.244 -0.397 0.077 RESID 108 (C): -0.497 -0.638 ----- 6.220 4.080 -0.104 RESID 109 (I): -6.455 0.215 ----- -0.350 -0.491 -0.483 RESID 110 (Q): 0.276 0.057 ----- -0.613 2.660 -1.260 RESID 111 (K): 3.072 -0.053 ----- -0.888 -0.199 0.277 RESID 112 (N): 3.607 -0.014 ----- -1.125 -0.575 -0.095 RESID 113 (E): 0.359 -0.332 ----- 2.616 -1.452 0.692 RESID 114 (T): -5.809 -0.274 ----- 1.164 -1.696 -0.260 RESID 115 (N): -1.929 0.072 ----- -0.673 -0.692 -0.635 RESID 116 (N): -2.451 -0.196 ----- 1.515 -0.497 0.105 RESID 117 (G): -4.018 ----- ----- 1.139 ----- -0.112 RESID 118 (S): -0.263 0.006 ----- 0.492 -0.853 -0.261 RESID 119 (T): -4.509 -0.008 ----- -0.520 0.712 -0.049 RESID 120 (C): 1.154 -0.431 ----- 3.500 1.974 -0.419 RESID 121 (I): 8.479 0.125 ----- 0.365 0.447 -0.172 RESID 122 (C): 5.766 0.394 ----- -0.224 4.821 1.847 RESID 123 (R): -1.032 -0.183 ----- -4.923 -2.181 -0.264 RESID 124 (V): 1.448 -0.034 ----- 0.173 1.699 0.272 RESID 125 (P): ----- -0.303 ----- 0.881 -0.469 ----- RESID 126 (R): 8.355 -0.165 ----- 0.599 -0.004 0.766 RESID 127 (A): -0.558 0.069 ----- 0.059 0.204 1.200 RESID 128 (Q): -1.034 0.155 ----- 0.051 0.034 -0.677 RESID 129 (L): 0.042 -0.154 ----- 0.346 -0.078 0.050 RESID 130 (E): 0.384 0.067 ----- -0.341 -0.025 0.171 RESID 131 (E): 2.500 0.154 ----- -0.152 0.043 0.144 RESID 132 (E): -0.551 0.025 ----- 0.122 0.047 0.467 RESID 133 (A): -0.416 0.012 ----- -0.173 -0.066 0.166 RESID 134 (R): 1.037 0.131 ----- 0.265 -0.053 0.407 RESID 135 (K): 1.779 -0.147 ----- 1.040 -0.288 0.462 RESID 136 (K): -0.707 0.219 ----- -0.788 0.407 -0.699 RESID 137 (G): 1.741 ----- ----- 1.112 ----- -0.040 RESID 138 (T): -0.705 0.144 ----- -1.595 0.201 0.176 RESID 139 (Q): -1.211 0.035 ----- -0.365 -0.189 -0.168 RESID 140 (V): 2.883 -0.715 ----- 2.824 -1.594 0.562 RESID 141 (S): ----- -0.042 ----- -0.228 0.639 ----- RESID 142 (F): -2.619 -0.248 ----- 0.924 -0.919 -0.692 RESID 143 (H): 8.996 -0.147 ----- 1.016 -0.190 1.157 RESID 144 (Q): -1.301 -0.162 ----- 0.789 1.055 0.250 RESID 145 (C): 4.076 0.044 ----- 0.636 4.001 0.003 RESID 146 (V): -8.030 0.036 ----- -0.841 -0.209 -0.301 RESID 147 (H): 2.061 0.271 ----- 0.424 3.085 -1.251 RESID 148 (C): -0.062 0.047 ----- 2.390 2.665 0.137 RESID 149 (G): 4.617 ----- ----- 1.000 ----- -1.360 RESID 150 (C): 7.184 -0.608 ----- 4.214 0.952 1.119 RESID 151 (R): -1.523 0.411 ----- 1.013 1.144 -0.143 RESID 152 (G): 9.007 ----- ----- 0.121 ----- 2.085 RESID 153 (C): 7.321 0.015 ----- 1.300 3.489 0.706 RESID 154 (A): -0.488 -0.760 ----- 1.659 -2.375 0.277 RESID 155 (S): -0.277 -0.091 ----- 0.118 -0.430 0.465 RESID 156 (T): -2.751 0.263 ----- -2.998 0.996 -0.453 DATA CS_STAT_INFO N RMS: 3.334 ppm Count: 150 Average Difference: -0.296 +/- 3.332 ppm DATA CS_STAT_INFO HA RMS: 0.318 ppm Count: 163 Average Difference: 0.019 +/- 0.319 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.363 ppm Count: 156 Average Difference: -0.250 +/- 1.345 ppm DATA CS_STAT_INFO CB RMS: 1.263 ppm Count: 148 Average Difference: -0.207 +/- 1.250 ppm DATA CS_STAT_INFO HN RMS: 0.596 ppm Count: 150 Average Difference: -0.110 +/- 0.588 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 0 (G): CA 43.750 43.750 44.327 -0.577 RESID 1 (S): N 117.201 117.201 117.677 -0.476 RESID 1 (S): HA 4.809 4.809 4.236 0.573 RESID 1 (S): CA 56.525 56.525 57.733 -1.208 RESID 1 (S): CB 63.385 63.385 62.770 0.615 RESID 1 (S): H 8.381 8.381 8.176 0.205 RESID 2 (P): HA 4.468 4.468 4.539 -0.071 RESID 2 (P): CA 63.292 63.292 62.825 0.467 RESID 2 (P): CB 32.174 32.174 32.484 -0.310 RESID 3 (R): N 121.649 121.649 118.401 3.248 RESID 3 (R): HA 4.324 4.324 4.425 -0.101 RESID 3 (R): CA 56.226 56.226 56.347 -0.121 RESID 3 (R): CB 30.732 30.732 31.250 -0.518 RESID 3 (R): H 8.428 8.428 8.260 0.168 RESID 4 (I): N 122.500 122.500 120.811 1.689 RESID 4 (I): HA 4.181 4.181 4.379 -0.198 RESID 4 (I): CA 60.943 60.943 60.740 0.203 RESID 4 (I): CB 38.751 38.751 39.313 -0.562 RESID 4 (I): H 8.165 8.165 7.744 0.421 RESID 5 (K): N 126.237 126.237 125.409 0.828 RESID 5 (K): HA 4.402 4.402 4.712 -0.310 RESID 5 (K): CA 56.422 56.422 56.087 0.335 RESID 5 (K): CB 33.130 33.130 34.053 -0.923 RESID 5 (K): H 8.500 8.500 8.447 0.053 RESID 6 (T): N 116.495 116.495 116.088 0.407 RESID 6 (T): HA 4.323 4.323 4.569 -0.246 RESID 6 (T): CA 61.918 61.918 62.198 -0.280 RESID 6 (T): CB 69.963 69.963 69.403 0.560 RESID 6 (T): H 8.194 8.194 8.119 0.075 RESID 7 (R): N 124.128 124.128 122.154 1.974 RESID 7 (R): HA 4.396 4.396 4.474 -0.078 RESID 7 (R): CA 56.128 56.128 56.119 0.009 RESID 7 (R): CB 30.953 30.953 32.114 -1.161 RESID 7 (R): H 8.458 8.458 7.898 0.560 RESID 8 (R): N 123.384 123.384 126.806 -3.422 RESID 8 (R): HA 4.424 4.424 4.613 -0.189 RESID 8 (R): CA 56.011 56.011 56.553 -0.542 RESID 8 (R): CB 31.058 31.058 31.110 -0.052 RESID 8 (R): H 8.526 8.526 8.958 -0.432 RESID 9 (S): N 118.446 118.446 120.866 -2.420 RESID 9 (S): HA 4.473 4.473 4.019 0.454 RESID 9 (S): CA 58.568 58.568 60.721 -2.153 RESID 9 (S): CB 63.986 63.986 62.809 1.177 RESID 9 (S): H 8.450 8.450 9.001 -0.551 RESID 10 (K): N 124.117 124.117 121.008 3.109 RESID 10 (K): HA 4.673 4.673 4.807 -0.134 RESID 10 (K): CA 54.412 54.412 53.946 0.466 RESID 10 (K): CB 32.693 32.693 33.163 -0.470 RESID 10 (K): H 8.426 8.426 8.125 0.301 RESID 11 (P): HA 4.360 4.360 4.397 -0.037 RESID 11 (P): CA 62.861 62.861 62.749 0.112 RESID 11 (P): CB 32.106 32.106 32.273 -0.167 RESID 12 (A): N 124.420 124.420 121.007 3.413 RESID 12 (A): HA 2.889 2.889 2.790 0.099 RESID 12 (A): CA 49.735 49.735 51.030 -1.295 RESID 12 (A): CB 18.066 18.066 16.449 1.617 RESID 12 (A): H 7.890 7.890 7.840 0.050 RESID 13 (P): HA 4.207 4.207 4.471 -0.264 RESID 13 (P): CA 62.111 62.111 61.735 0.376 RESID 13 (P): CB 32.582 32.582 32.510 0.072 RESID 14 (D): N 119.535 119.535 119.906 -0.371 RESID 14 (D): HA 4.379 4.379 4.292 0.087 RESID 14 (D): CA 56.427 56.427 57.596 -1.169 RESID 14 (D): CB 41.177 41.177 40.646 0.531 RESID 14 (D): H 8.206 8.206 8.654 -0.448 RESID 15 (G): N 113.273 113.273 107.716 5.557 RESID 15 (G): CA 45.146 45.146 46.660 -1.514 RESID 15 (G): H 8.723 8.723 8.450 0.273 RESID 16 (F): N 123.113 123.113 122.731 0.382 RESID 16 (F): HA 4.125 4.125 4.225 -0.100 RESID 16 (F): CA 60.715 60.715 59.334 1.381 RESID 16 (F): CB 39.639 39.639 39.075 0.564 RESID 16 (F): H 8.127 8.127 8.320 -0.193 RESID 17 (E): N 115.695 115.695 119.464 -3.769 RESID 17 (E): HA 3.768 3.768 3.806 -0.038 RESID 17 (E): CA 59.234 59.234 59.452 -0.218 RESID 17 (E): CB 28.495 28.495 29.399 -0.904 RESID 17 (E): H 9.088 9.088 8.065 1.023 RESID 18 (K): N 115.887 115.887 117.539 -1.652 RESID 18 (K): HA 4.165 4.165 4.070 0.095 RESID 18 (K): CA 58.249 58.249 58.613 -0.364 RESID 18 (K): CB 32.725 32.725 32.808 -0.083 RESID 18 (K): H 7.285 7.285 7.859 -0.574 RESID 19 (I): N 110.277 110.277 110.234 0.043 RESID 19 (I): HA 4.722 4.722 4.681 0.041 RESID 19 (I): CA 61.093 61.093 59.885 1.208 RESID 19 (I): CB 39.139 39.139 38.174 0.965 RESID 19 (I): H 7.031 7.031 7.508 -0.477 RESID 20 (K): N 124.540 124.540 122.288 2.252 RESID 20 (K): HA 3.603 3.603 3.553 0.050 RESID 20 (K): CA 60.917 60.917 60.166 0.751 RESID 20 (K): CB 30.210 30.210 30.657 -0.447 RESID 20 (K): H 7.666 7.666 7.270 0.396 RESID 21 (P): HA 4.292 4.292 4.558 -0.266 RESID 21 (P): CA 66.990 66.990 65.174 1.816 RESID 21 (P): CB 30.779 30.779 31.488 -0.709 RESID 22 (T): N 114.917 114.917 115.478 -0.561 RESID 22 (T): HA 3.866 3.866 4.092 -0.226 RESID 22 (T): CA 66.575 66.575 66.605 -0.030 RESID 22 (T): CB 68.731 68.731 68.099 0.632 RESID 22 (T): H 7.331 7.331 8.402 -1.071 RESID 23 (L): N 120.152 120.152 120.170 -0.018 RESID 23 (L): HA 4.397 4.397 3.921 0.476 RESID 23 (L): CA 58.740 58.740 57.814 0.926 RESID 23 (L): CB 40.489 40.489 41.842 -1.353 RESID 23 (L): H 7.991 7.991 7.533 0.458 RESID 24 (T): N 119.365 119.365 115.173 4.192 RESID 24 (T): HA 4.095 4.095 4.004 0.091 RESID 24 (T): CA 66.834 66.834 66.601 0.233 RESID 24 (T): CB 68.614 68.614 68.435 0.179 RESID 24 (T): H 9.175 9.175 7.600 1.575 RESID 25 (D): N 122.865 122.865 121.618 1.247 RESID 25 (D): HA 4.483 4.483 4.414 0.069 RESID 25 (D): CA 58.158 58.158 57.376 0.782 RESID 25 (D): CB 40.329 40.329 40.343 -0.014 RESID 25 (D): H 7.714 7.714 7.855 -0.141 RESID 26 (F): N 116.182 116.182 119.732 -3.550 RESID 26 (F): HA 4.457 4.457 4.063 0.394 RESID 26 (F): CA 62.531 62.531 62.317 0.214 RESID 26 (F): CB 39.468 39.468 38.774 0.694 RESID 26 (F): H 7.816 7.816 7.948 -0.132 RESID 27 (E): N 120.107 120.107 118.808 1.299 RESID 27 (E): HA 4.113 4.113 4.034 0.079 RESID 27 (E): CA 59.852 59.852 59.294 0.558 RESID 27 (E): CB 29.692 29.692 29.310 0.382 RESID 27 (E): H 8.068 8.068 7.966 0.102 RESID 28 (I): N 121.494 121.494 119.878 1.616 RESID 28 (I): HA 3.718 3.718 3.844 -0.126 RESID 28 (I): CA 65.002 65.002 63.008 1.994 RESID 28 (I): CB 38.023 38.023 36.687 1.336 RESID 28 (I): H 8.531 8.531 7.984 0.547 RESID 29 (Q): N 118.941 118.941 120.282 -1.341 RESID 29 (Q): HA 4.180 4.180 4.092 0.088 RESID 29 (Q): CA 59.507 59.507 58.364 1.143 RESID 29 (Q): CB 29.783 29.783 28.405 1.378 RESID 29 (Q): H 8.117 8.117 7.502 0.615 RESID 30 (L): N 121.724 121.724 120.906 0.818 RESID 30 (L): HA 4.032 4.032 3.996 0.036 RESID 30 (L): CA 58.333 58.333 58.234 0.099 RESID 30 (L): CB 42.339 42.339 41.924 0.415 RESID 30 (L): H 8.677 8.677 8.760 -0.083 RESID 31 (R): N 120.629 120.629 119.735 0.894 RESID 31 (R): HA 4.105 4.105 3.857 0.248 RESID 31 (R): CA 59.340 59.340 60.478 -1.138 RESID 31 (R): CB 30.044 30.044 29.832 0.212 RESID 31 (R): H 8.227 8.227 8.317 -0.090 RESID 32 (D): N 120.233 120.233 119.730 0.503 RESID 32 (D): HA 4.484 4.484 4.379 0.105 RESID 32 (D): CA 57.199 57.199 57.645 -0.446 RESID 32 (D): CB 40.202 40.202 40.597 -0.395 RESID 32 (D): H 8.407 8.407 7.698 0.709 RESID 33 (A): N 121.939 121.939 122.615 -0.676 RESID 33 (A): HA 4.321 4.321 3.887 0.434 RESID 33 (A): CA 54.207 54.207 55.186 -0.979 RESID 33 (A): CB 18.738 18.738 18.305 0.433 RESID 33 (A): H 8.057 8.057 7.530 0.527 RESID 34 (Q): N 114.736 114.736 117.385 -2.649 RESID 34 (Q): HA 4.248 4.248 4.076 0.172 RESID 34 (Q): CA 56.567 56.567 58.797 -2.230 RESID 34 (Q): CB 29.743 29.743 28.706 1.037 RESID 34 (Q): H 7.746 7.746 8.511 -0.765 RESID 35 (K): N 120.534 120.534 118.568 1.966 RESID 35 (K): HA 4.232 4.232 4.206 0.026 RESID 35 (K): CA 57.427 57.427 58.670 -1.244 RESID 35 (K): CB 32.887 32.887 32.638 0.249 RESID 35 (K): H 7.570 7.570 8.143 -0.573 RESID 36 (D): N 120.943 120.943 121.198 -0.255 RESID 36 (D): HA 4.595 4.595 4.306 0.289 RESID 36 (D): CA 54.983 54.983 56.960 -1.977 RESID 36 (D): CB 41.129 41.129 40.745 0.384 RESID 36 (D): H 8.375 8.375 8.403 -0.028 RESID 37 (K): N 122.598 122.598 117.747 4.851 RESID 37 (K): HA 4.365 4.365 4.039 0.326 RESID 37 (K): CA 56.725 56.725 58.464 -1.739 RESID 37 (K): CB 32.823 32.823 32.698 0.125 RESID 37 (K): H 8.446 8.446 7.487 0.959 RESID 38 (S): N 115.849 115.849 111.790 4.059 RESID 38 (S): HA 4.423 4.423 4.704 -0.281 RESID 38 (S): CA 59.193 59.193 57.612 1.581 RESID 38 (S): CB 63.744 63.744 64.811 -1.067 RESID 38 (S): H 8.392 8.392 7.550 0.842 RESID 39 (S): N 117.258 117.258 114.528 2.730 RESID 39 (S): HA 4.445 4.445 4.076 0.369 RESID 39 (S): CA 58.933 58.933 60.848 -1.915 RESID 39 (S): CB 63.711 63.711 62.108 1.603 RESID 39 (S): H 8.283 8.283 8.540 -0.257 RESID 40 (K): N 122.427 122.427 123.507 -1.080 RESID 40 (K): HA 4.321 4.321 4.498 -0.177 RESID 40 (K): CA 56.847 56.847 55.340 1.507 RESID 40 (K): CB 32.764 32.764 34.009 -1.245 RESID 40 (K): H 8.263 8.263 8.372 -0.109 RESID 41 (L): N 121.281 121.281 123.207 -1.926 RESID 41 (L): HA 4.308 4.308 4.541 -0.233 RESID 41 (L): CA 55.335 55.335 55.798 -0.463 RESID 41 (L): CB 42.212 42.212 42.345 -0.133 RESID 41 (L): H 8.068 8.068 8.606 -0.538 RESID 42 (A): N 123.964 123.964 127.014 -3.050 RESID 42 (A): HA 4.274 4.274 4.429 -0.155 RESID 42 (A): CA 52.851 52.851 52.395 0.456 RESID 42 (A): CB 19.135 19.135 19.125 0.010 RESID 42 (A): H 8.111 8.111 8.608 -0.497 RESID 43 (A): N 122.146 122.146 121.610 0.536 RESID 43 (A): HA 4.297 4.297 4.386 -0.089 RESID 43 (A): CA 52.727 52.727 51.623 1.103 RESID 43 (A): CB 19.318 19.318 20.032 -0.714 RESID 43 (A): H 8.101 8.101 7.687 0.414 RESID 44 (K): N 119.454 119.454 120.148 -0.694 RESID 44 (K): HA 4.349 4.349 4.029 0.320 RESID 44 (K): CA 56.267 56.267 56.537 -0.270 RESID 44 (K): CB 32.825 32.825 32.243 0.582 RESID 44 (K): H 8.198 8.198 8.380 -0.182 RESID 45 (S): N 116.660 116.660 116.545 0.115 RESID 45 (S): HA 4.368 4.368 4.550 -0.182 RESID 45 (S): CA 58.477 58.477 59.289 -0.812 RESID 45 (S): CB 64.063 64.063 63.666 0.397 RESID 45 (S): H 8.251 8.251 8.247 0.004 RESID 46 (N): N 120.516 120.516 120.028 0.488 RESID 46 (N): HA 4.361 4.361 4.234 0.127 RESID 46 (N): CA 54.657 54.657 56.127 -1.470 RESID 46 (N): CB 37.649 37.649 37.960 -0.311 RESID 46 (N): H 8.498 8.498 8.495 0.003 RESID 47 (E): N 117.964 117.964 117.088 0.876 RESID 47 (E): HA 3.350 3.350 3.228 0.122 RESID 47 (E): CA 59.213 59.213 59.277 -0.064 RESID 47 (E): CB 28.998 28.998 29.076 -0.078 RESID 47 (E): H 8.016 8.016 8.283 -0.267 RESID 48 (Q): N 119.468 119.468 119.219 0.249 RESID 48 (Q): HA 4.250 4.250 4.208 0.042 RESID 48 (Q): CA 58.529 58.529 58.373 0.156 RESID 48 (Q): CB 28.902 28.902 27.965 0.937 RESID 48 (Q): H 7.892 7.892 7.369 0.523 RESID 49 (L): N 120.145 120.145 120.135 0.010 RESID 49 (L): HA 4.232 4.232 3.928 0.304 RESID 49 (L): CA 57.479 57.479 57.956 -0.477 RESID 49 (L): CB 41.391 41.391 41.879 -0.488 RESID 49 (L): H 7.699 7.699 7.571 0.128 RESID 50 (W): N 119.596 119.596 117.952 1.644 RESID 50 (W): HA 4.520 4.520 4.496 0.024 RESID 50 (W): CA 58.353 58.353 57.447 0.906 RESID 50 (W): CB 28.880 28.880 27.953 0.927 RESID 50 (W): H 8.385 8.385 7.581 0.804 RESID 51 (E): N 119.362 119.362 118.851 0.511 RESID 51 (E): HA 4.145 4.145 4.092 0.053 RESID 51 (E): CA 60.035 60.035 59.456 0.579 RESID 51 (E): CB 29.675 29.675 29.294 0.381 RESID 51 (E): H 8.223 8.223 7.791 0.432 RESID 52 (I): N 119.018 119.018 120.119 -1.101 RESID 52 (I): HA 3.673 3.673 3.716 -0.043 RESID 52 (I): CA 65.511 65.511 65.366 0.145 RESID 52 (I): CB 38.532 38.532 38.184 0.348 RESID 52 (I): H 7.801 7.801 7.632 0.169 RESID 53 (M): N 118.133 118.133 117.234 0.899 RESID 53 (M): HA 4.452 4.452 4.107 0.345 RESID 53 (M): CA 58.216 58.216 58.662 -0.446 RESID 53 (M): CB 31.838 31.838 31.912 -0.074 RESID 53 (M): H 8.411 8.411 7.501 0.910 RESID 54 (Q): N 120.855 120.855 119.075 1.780 RESID 54 (Q): HA 4.333 4.333 4.016 0.317 RESID 54 (Q): CA 59.004 59.004 58.475 0.529 RESID 54 (Q): CB 27.824 27.824 28.980 -1.156 RESID 54 (Q): H 8.860 8.860 8.455 0.405 RESID 55 (L): N 122.788 122.788 119.984 2.804 RESID 55 (L): HA 4.302 4.302 4.136 0.166 RESID 55 (L): CA 58.685 58.685 58.040 0.645 RESID 55 (L): CB 42.695 42.695 41.797 0.898 RESID 55 (L): H 8.298 8.298 8.069 0.229 RESID 56 (H): N 118.426 118.426 117.851 0.575 RESID 56 (H): HA 4.317 4.317 4.201 0.116 RESID 56 (H): CA 60.732 60.732 60.525 0.207 RESID 56 (H): CB 30.530 30.530 29.736 0.794 RESID 56 (H): H 8.416 8.416 7.835 0.581 RESID 57 (H): N 121.197 121.197 119.180 2.017 RESID 57 (H): HA 4.318 4.318 4.555 -0.237 RESID 57 (H): CA 60.739 60.739 59.433 1.306 RESID 57 (H): CB 28.726 28.726 30.150 -1.424 RESID 57 (H): H 8.608 8.608 8.215 0.393 RESID 58 (Q): N 118.739 118.739 118.866 -0.127 RESID 58 (Q): HA 4.202 4.202 4.162 0.040 RESID 58 (Q): CA 59.507 59.507 59.625 -0.118 RESID 58 (Q): CB 29.111 29.111 28.790 0.321 RESID 58 (Q): H 9.206 9.206 8.417 0.789 RESID 59 (R): N 122.498 122.498 120.282 2.216 RESID 59 (R): HA 3.437 3.437 3.746 -0.309 RESID 59 (R): CA 60.361 60.361 58.776 1.585 RESID 59 (R): H 8.623 8.623 8.071 0.552 RESID 60 (S): N 114.930 114.930 115.369 -0.439 RESID 60 (S): HA 4.515 4.515 4.262 0.253 RESID 60 (S): CA 64.832 64.832 62.328 2.504 RESID 60 (S): CB 63.583 63.583 63.164 0.419 RESID 60 (S): H 7.993 7.993 8.626 -0.633 RESID 61 (R): N 124.417 124.417 122.646 1.771 RESID 61 (R): HA 4.204 4.204 4.174 0.030 RESID 61 (R): CA 58.852 58.852 59.645 -0.793 RESID 61 (R): CB 29.077 29.077 30.050 -0.974 RESID 61 (R): H 9.569 9.569 8.582 0.987 RESID 62 (Y): N 124.484 124.484 120.673 3.811 RESID 62 (Y): HA 4.676 4.676 4.257 0.419 RESID 62 (Y): CA 61.006 61.006 61.958 -0.952 RESID 62 (Y): CB 38.392 38.392 38.648 -0.256 RESID 62 (Y): H 8.622 8.622 8.122 0.500 RESID 63 (I): N 119.789 119.789 119.117 0.672 RESID 63 (I): HA 3.492 3.492 3.819 -0.327 RESID 63 (I): CA 65.693 65.693 65.515 0.178 RESID 63 (I): CB 38.023 38.023 38.366 -0.343 RESID 63 (I): H 7.588 7.588 8.140 -0.552 RESID 64 (Y): N 120.485 120.485 120.561 -0.076 RESID 64 (Y): HA 4.577 4.577 4.411 0.166 RESID 64 (Y): CA 61.759 61.759 61.428 0.330 RESID 64 (Y): CB 39.772 39.772 38.457 1.315 RESID 64 (Y): H 9.166 9.166 9.193 -0.027 RESID 65 (T): N 117.072 117.072 115.339 1.733 RESID 65 (T): HA 3.562 3.562 4.068 -0.506 RESID 65 (T): CA 67.016 67.016 65.977 1.040 RESID 65 (T): CB 68.711 68.711 69.253 -0.542 RESID 65 (T): H 8.987 8.987 8.224 0.763 RESID 66 (L): N 122.107 122.107 121.635 0.472 RESID 66 (L): HA 3.782 3.782 4.274 -0.492 RESID 66 (L): CA 58.476 58.476 58.078 0.398 RESID 66 (L): CB 43.183 43.183 40.967 2.216 RESID 66 (L): H 8.286 8.286 7.670 0.616 RESID 67 (Y): N 115.264 115.264 119.136 -3.872 RESID 67 (Y): HA 4.344 4.344 4.105 0.239 RESID 67 (Y): CA 60.830 60.830 61.491 -0.661 RESID 67 (Y): CB 40.376 40.376 39.442 0.934 RESID 67 (Y): H 7.983 7.983 8.481 -0.498 RESID 68 (Y): N 113.945 113.945 116.429 -2.484 RESID 68 (Y): HA 3.699 3.699 4.196 -0.497 RESID 68 (Y): CA 62.030 62.030 60.288 1.742 RESID 68 (Y): CB 38.046 38.046 38.701 -0.655 RESID 68 (Y): H 8.297 8.297 7.608 0.689 RESID 69 (K): N 114.346 114.346 118.451 -4.105 RESID 69 (K): HA 4.564 4.564 4.291 0.273 RESID 69 (K): CA 56.821 56.821 56.652 0.169 RESID 69 (K): CB 31.980 31.980 33.419 -1.439 RESID 69 (K): H 7.084 7.084 7.524 -0.440 RESID 70 (R): N 114.676 114.676 119.682 -5.006 RESID 70 (R): HA 4.251 4.251 4.124 0.127 RESID 70 (R): CA 56.314 56.314 56.878 -0.564 RESID 70 (R): CB 31.128 31.128 30.415 0.713 RESID 70 (R): H 8.178 8.178 8.054 0.124 RESID 71 (K): N 115.371 115.371 115.527 -0.156 RESID 71 (K): HA 4.036 4.036 3.799 0.237 RESID 71 (K): CA 57.121 57.121 57.248 -0.127 RESID 71 (K): CB 28.897 28.897 30.256 -1.359 RESID 71 (K): H 6.843 6.843 7.775 -0.932 RESID 72 (A): N 117.701 117.701 121.626 -3.925 RESID 72 (A): HA 4.395 4.395 4.436 -0.041 RESID 72 (A): CA 52.597 52.597 51.786 0.811 RESID 72 (A): CB 21.560 21.560 19.783 1.777 RESID 72 (A): H 8.560 8.560 7.651 0.909 RESID 73 (I): N 107.605 107.605 117.586 -9.981 RESID 73 (I): CB 42.724 42.724 41.029 1.695 RESID 73 (I): H 7.074 7.074 7.497 -0.423 RESID 74 (S): N 118.425 118.425 117.601 0.824 RESID 74 (S): HA 4.484 4.484 4.911 -0.427 RESID 74 (S): CA 57.082 57.082 57.352 -0.270 RESID 74 (S): CB 65.396 65.396 65.054 0.342 RESID 74 (S): H 8.797 8.797 8.430 0.367 RESID 75 (K): N 121.891 121.891 125.339 -3.448 RESID 75 (K): HA 3.851 3.851 4.226 -0.375 RESID 75 (K): CA 59.624 59.624 60.137 -0.513 RESID 75 (K): CB 32.368 32.368 32.439 -0.071 RESID 75 (K): H 9.024 9.024 9.150 -0.126 RESID 76 (D): N 115.908 115.908 118.643 -2.735 RESID 76 (D): HA 4.423 4.423 4.396 0.027 RESID 76 (D): CA 57.362 57.362 57.476 -0.114 RESID 76 (D): CB 40.391 40.391 40.316 0.075 RESID 76 (D): H 8.161 8.161 8.603 -0.442 RESID 77 (L): N 121.705 121.705 121.422 0.283 RESID 77 (L): HA 4.180 4.180 4.112 0.068 RESID 77 (L): CA 57.818 57.818 57.719 0.099 RESID 77 (L): H 8.345 8.345 7.754 0.591 RESID 78 (Y): N 121.511 121.511 119.870 1.641 RESID 78 (Y): HA 3.789 3.789 3.957 -0.168 RESID 78 (Y): CA 62.857 62.857 60.496 2.361 RESID 78 (Y): CB 38.369 38.369 37.687 0.682 RESID 78 (Y): H 8.598 8.598 8.693 -0.095 RESID 79 (D): N 117.189 117.189 119.799 -2.610 RESID 79 (D): HA 4.066 4.066 3.994 0.072 RESID 79 (D): CA 57.219 57.219 57.678 -0.459 RESID 79 (D): CB 40.003 40.003 40.737 -0.734 RESID 79 (D): H 9.106 9.106 8.546 0.560 RESID 80 (W): N 123.400 123.400 121.582 1.818 RESID 80 (W): HA 4.160 4.160 4.134 0.026 RESID 80 (W): CA 62.368 62.368 61.467 0.901 RESID 80 (W): CB 29.969 29.969 29.411 0.558 RESID 80 (W): H 7.931 7.931 8.335 -0.404 RESID 81 (L): N 119.674 119.674 118.996 0.678 RESID 81 (L): HA 3.971 3.971 2.705 1.266 RESID 81 (L): CA 58.294 58.294 57.617 0.677 RESID 81 (L): CB 41.818 41.818 41.586 0.232 RESID 81 (L): H 8.814 8.814 7.901 0.913 RESID 82 (I): N 118.746 118.746 118.097 0.649 RESID 82 (I): HA 3.861 3.861 3.739 0.122 RESID 82 (I): CA 62.734 62.734 63.032 -0.298 RESID 82 (I): CB 36.236 36.236 36.347 -0.111 RESID 82 (I): H 7.886 7.886 7.605 0.281 RESID 83 (K): N 124.819 124.819 119.393 5.426 RESID 83 (K): HA 3.911 3.911 4.106 -0.195 RESID 83 (K): CA 59.643 59.643 57.995 1.648 RESID 83 (K): CB 32.027 32.027 32.909 -0.882 RESID 83 (K): H 8.224 8.224 7.605 0.619 RESID 84 (E): N 115.404 115.404 118.374 -2.970 RESID 84 (E): HA 3.841 3.841 4.229 -0.388 RESID 84 (E): CA 55.582 55.582 55.135 0.447 RESID 84 (E): CB 29.459 29.459 28.674 0.785 RESID 84 (E): H 8.138 8.138 7.293 0.845 RESID 85 (K): N 111.563 111.563 118.075 -6.512 RESID 85 (K): HA 3.820 3.820 3.993 -0.173 RESID 85 (K): CA 57.890 57.890 57.488 0.402 RESID 85 (K): CB 28.005 28.005 30.242 -2.237 RESID 85 (K): H 7.719 7.719 7.987 -0.268 RESID 86 (Y): N 116.916 116.916 118.723 -1.807 RESID 86 (Y): HA 4.137 4.137 4.336 -0.199 RESID 86 (Y): CA 61.228 61.228 58.297 2.930 RESID 86 (Y): CB 39.535 39.535 40.491 -0.956 RESID 86 (Y): H 8.521 8.521 8.246 0.275 RESID 87 (A): N 113.715 113.715 118.280 -4.565 RESID 87 (A): HA 4.738 4.738 4.344 0.394 RESID 87 (A): CA 49.121 49.121 50.565 -1.444 RESID 87 (A): CB 23.295 23.295 21.657 1.638 RESID 87 (A): H 6.959 6.959 7.519 -0.560 RESID 88 (D): N 119.344 119.344 119.798 -0.454 RESID 88 (D): HA 4.544 4.544 4.934 -0.390 RESID 88 (D): CA 52.714 52.714 52.977 -0.264 RESID 88 (D): CB 41.845 41.845 41.699 0.146 RESID 88 (D): H 7.870 7.870 8.782 -0.912 RESID 89 (K): N 125.312 125.312 126.610 -1.298 RESID 89 (K): HA 3.834 3.834 4.036 -0.202 RESID 89 (K): CA 59.409 59.409 59.806 -0.397 RESID 89 (K): CB 32.848 32.848 32.512 0.336 RESID 89 (K): H 8.467 8.467 8.746 -0.279 RESID 90 (L): N 119.899 119.899 120.227 -0.328 RESID 90 (L): HA 4.023 4.023 4.011 0.012 RESID 90 (L): CA 57.049 57.049 57.837 -0.788 RESID 90 (L): CB 41.099 41.099 41.662 -0.563 RESID 90 (L): H 8.076 8.076 7.919 0.157 RESID 91 (L): N 123.148 123.148 120.339 2.809 RESID 91 (L): HA 3.498 3.498 3.713 -0.215 RESID 91 (L): CA 56.971 56.971 57.585 -0.614 RESID 91 (L): CB 41.823 41.823 41.645 0.178 RESID 91 (L): H 7.120 7.120 8.015 -0.895 RESID 92 (I): N 116.780 116.780 118.804 -2.024 RESID 92 (I): HA 3.265 3.265 3.603 -0.338 RESID 92 (I): CA 65.178 65.178 65.404 -0.227 RESID 92 (I): CB 38.209 38.209 37.506 0.703 RESID 92 (I): H 7.384 7.384 8.229 -0.845 RESID 93 (A): N 117.061 117.061 122.275 -5.214 RESID 93 (A): HA 3.930 3.930 3.898 0.032 RESID 93 (A): CA 54.839 54.839 55.435 -0.596 RESID 93 (A): CB 18.125 18.125 18.096 0.029 RESID 93 (A): H 7.437 7.437 8.412 -0.975 RESID 94 (K): N 116.036 116.036 118.705 -2.669 RESID 94 (K): HA 3.803 3.803 3.512 0.291 RESID 94 (K): CA 56.945 56.945 58.394 -1.449 RESID 94 (K): CB 31.047 31.047 31.497 -0.450 RESID 94 (K): H 7.012 7.012 7.428 -0.416 RESID 95 (W): N 118.700 118.700 116.635 2.065 RESID 95 (W): HA 4.814 4.814 4.510 0.304 RESID 95 (W): CA 57.136 57.136 59.259 -2.123 RESID 95 (W): CB 28.171 28.171 29.050 -0.879 RESID 95 (W): H 7.611 7.611 7.416 0.195 RESID 96 (R): N 113.031 113.031 116.291 -3.260 RESID 96 (R): HA 4.233 4.233 4.265 -0.032 RESID 96 (R): CA 56.234 56.234 58.029 -1.795 RESID 96 (R): CB 30.245 30.245 30.596 -0.351 RESID 96 (R): H 7.066 7.066 7.455 -0.389 RESID 97 (K): N 123.252 123.252 119.314 3.938 RESID 97 (K): HA 4.634 4.634 4.288 0.346 RESID 97 (K): CA 54.937 54.937 57.112 -2.175 RESID 97 (K): CB 34.166 34.166 32.839 1.327 RESID 97 (K): H 8.467 8.467 8.111 0.356 RESID 98 (T): N 119.993 119.993 112.241 7.752 RESID 98 (T): HA 4.224 4.224 4.471 -0.247 RESID 98 (T): CA 64.670 64.670 61.829 2.841 RESID 98 (T): CB 69.200 69.200 69.601 -0.401 RESID 98 (T): H 8.329 8.329 8.195 0.134 RESID 99 (G): N 116.645 116.645 112.624 4.021 RESID 99 (G): CA 45.047 45.047 44.845 0.202 RESID 99 (G): H 9.273 9.273 8.771 0.502 RESID 100 (Y): N 120.784 120.784 119.866 0.918 RESID 100 (Y): HA 4.704 4.704 4.752 -0.048 RESID 100 (Y): CA 57.697 57.697 56.266 1.431 RESID 100 (Y): CB 39.413 39.413 37.209 2.204 RESID 100 (Y): H 8.457 8.457 8.041 0.416 RESID 101 (E): N 119.482 119.482 122.801 -3.319 RESID 101 (E): HA 4.601 4.601 4.582 0.019 RESID 101 (E): CA 61.207 61.207 56.953 4.253 RESID 101 (E): CB 29.648 29.648 30.663 -1.015 RESID 101 (E): H 9.836 9.836 8.642 1.194 RESID 102 (K): N 115.179 115.179 121.195 -6.016 RESID 102 (K): HA 4.295 4.295 4.727 -0.432 RESID 102 (K): CA 54.207 54.207 55.453 -1.246 RESID 102 (K): CB 32.489 32.489 32.624 -0.135 RESID 102 (K): H 8.291 8.291 7.896 0.395 RESID 103 (L): N 119.637 119.637 117.515 2.122 RESID 103 (L): HA 4.385 4.385 5.019 -0.634 RESID 103 (L): CA 56.549 56.549 53.819 2.730 RESID 103 (L): CB 43.864 43.864 44.575 -0.711 RESID 103 (L): H 7.642 7.642 7.765 -0.123 RESID 104 (C): N 129.651 129.651 116.580 13.071 RESID 104 (C): HA 4.498 4.498 5.153 -0.655 RESID 104 (C): CA 58.076 58.076 58.531 -0.455 RESID 104 (C): CB 32.301 32.301 28.225 4.076 RESID 104 (C): H 8.638 8.638 8.903 -0.265 RESID 105 (C): N 120.206 120.206 118.130 2.076 RESID 105 (C): HA 4.806 4.806 4.815 -0.009 RESID 105 (C): CA 58.271 58.271 56.993 1.278 RESID 105 (C): CB 32.062 32.062 30.158 1.904 RESID 105 (C): H 8.158 8.158 7.943 0.215 RESID 106 (L): N 115.513 115.513 120.995 -5.482 RESID 106 (L): HA 4.054 4.054 4.245 -0.191 RESID 106 (L): CA 56.110 56.110 56.762 -0.652 RESID 106 (L): CB 41.227 41.227 42.326 -1.099 RESID 106 (L): H 8.466 8.466 8.345 0.121 RESID 107 (R): N 122.711 122.711 118.851 3.860 RESID 107 (R): HA 3.993 3.993 4.314 -0.321 RESID 107 (R): CA 58.311 58.311 56.318 1.993 RESID 107 (R): CB 28.965 28.965 29.525 -0.560 RESID 107 (R): H 8.131 8.131 8.135 -0.004 RESID 108 (C): N 119.055 119.055 118.030 1.025 RESID 108 (C): HA 4.101 4.101 4.727 -0.626 RESID 108 (C): CA 63.936 63.936 57.441 6.495 RESID 108 (C): CB 30.934 30.934 27.293 3.641 RESID 108 (C): H 8.010 8.010 7.892 0.118 RESID 109 (I): N 107.315 107.315 113.474 -6.159 RESID 109 (I): HA 4.684 4.684 4.437 0.247 RESID 109 (I): CA 60.483 60.483 60.824 -0.341 RESID 109 (I): CB 38.320 38.320 39.032 -0.712 RESID 109 (I): H 7.105 7.105 7.491 -0.386 RESID 110 (Q): N 122.468 122.468 121.985 0.483 RESID 110 (Q): HA 4.268 4.268 4.277 -0.009 RESID 110 (Q): CA 55.981 55.981 56.302 -0.321 RESID 110 (Q): CB 29.656 29.656 27.101 2.555 RESID 110 (Q): H 7.156 7.156 8.524 -1.368 RESID 111 (K): N 124.650 124.650 122.105 2.545 RESID 111 (K): HA 4.246 4.246 4.390 -0.144 RESID 111 (K): CA 56.546 56.546 56.047 0.499 RESID 111 (K): CB 32.846 32.846 34.352 -1.506 RESID 111 (K): H 8.522 8.522 8.284 0.238 RESID 112 (N): N 120.972 120.972 116.461 4.511 RESID 112 (N): HA 4.778 4.778 4.429 0.349 RESID 112 (N): CA 52.902 52.902 54.187 -1.284 RESID 112 (N): CB 39.328 39.328 38.633 0.695 RESID 112 (N): H 8.360 8.360 8.354 0.006 RESID 113 (E): N 121.710 121.710 120.981 0.729 RESID 113 (E): HA 4.248 4.248 4.520 -0.272 RESID 113 (E): CA 58.611 58.611 56.061 2.550 RESID 113 (E): CB 29.590 29.590 29.952 -0.362 RESID 113 (E): H 9.023 9.023 8.639 0.384 RESID 114 (T): N 112.186 112.186 119.066 -6.880 RESID 114 (T): HA 4.321 4.321 4.472 -0.151 RESID 114 (T): CA 63.161 63.161 62.262 0.899 RESID 114 (T): CB 69.481 69.481 69.858 -0.377 RESID 114 (T): H 8.112 8.112 8.693 -0.581 RESID 115 (N): N 119.112 119.112 121.583 -2.471 RESID 115 (N): HA 4.829 4.829 5.050 -0.221 RESID 115 (N): CA 53.110 53.110 52.536 0.574 RESID 115 (N): CB 38.659 38.659 39.659 -1.000 RESID 115 (N): H 8.047 8.047 8.479 -0.432 RESID 116 (N): N 117.175 117.175 116.801 0.374 RESID 116 (N): HA 4.615 4.615 4.877 -0.262 RESID 116 (N): CA 53.965 53.965 52.223 1.742 RESID 116 (N): CB 38.173 38.173 39.684 -1.511 RESID 116 (N): H 8.364 8.364 8.412 -0.048 RESID 117 (G): N 107.294 107.294 109.748 -2.454 RESID 117 (G): CA 45.882 45.882 44.850 1.032 RESID 117 (G): H 8.264 8.264 8.523 -0.259 RESID 118 (S): N 115.475 115.475 117.118 -1.643 RESID 118 (S): HA 4.586 4.586 4.720 -0.134 RESID 118 (S): CA 57.974 57.974 57.603 0.370 RESID 118 (S): CB 64.479 64.479 65.596 -1.117 RESID 118 (S): H 7.905 7.905 8.184 -0.279 RESID 119 (T): N 111.360 111.360 115.442 -4.082 RESID 119 (T): HA 4.450 4.450 4.564 -0.114 RESID 119 (T): CA 61.215 61.215 61.218 -0.003 RESID 119 (T): CB 70.569 70.569 70.814 -0.245 RESID 119 (T): H 8.044 8.044 8.212 -0.168 RESID 120 (C): N 122.708 122.708 120.945 1.763 RESID 120 (C): HA 4.255 4.255 4.741 -0.486 RESID 120 (C): CA 61.469 61.469 57.783 3.686 RESID 120 (C): CB 30.892 30.892 29.304 1.588 RESID 120 (C): H 8.045 8.045 8.530 -0.485 RESID 121 (I): N 132.463 132.463 123.809 8.654 RESID 121 (I): HA 4.025 4.025 3.839 0.186 RESID 121 (I): CA 63.353 63.353 63.100 0.253 RESID 121 (I): CB 38.222 38.222 37.661 0.561 RESID 121 (I): H 8.237 8.237 8.401 -0.164 RESID 122 (C): N 123.931 123.931 117.510 6.421 RESID 122 (C): HA 4.233 4.233 4.198 0.035 RESID 122 (C): CA 60.230 60.230 60.606 -0.376 RESID 122 (C): CB 30.602 30.602 25.743 4.859 RESID 122 (C): H 9.355 9.355 7.636 1.719 RESID 123 (R): N 119.561 119.561 121.693 -2.132 RESID 123 (R): HA 4.150 4.150 4.325 -0.175 RESID 123 (R): CA 53.177 53.177 58.017 -4.840 RESID 123 (R): CB 27.961 27.961 30.422 -2.461 RESID 123 (R): H 7.677 7.677 7.789 -0.112 RESID 124 (V): N 122.794 122.794 121.210 1.584 RESID 124 (V): HA 4.081 4.081 4.085 -0.004 RESID 124 (V): CA 60.647 60.647 60.922 -0.276 RESID 124 (V): CB 32.857 32.857 31.897 0.960 RESID 124 (V): H 7.578 7.578 7.579 -0.001 RESID 125 (P): HA 4.263 4.263 4.488 -0.225 RESID 125 (P): CA 63.268 63.268 62.494 0.774 RESID 125 (P): CB 32.379 32.379 32.738 -0.359 RESID 126 (R): N 128.350 128.350 119.038 9.312 RESID 126 (R): HA 3.912 3.912 4.082 -0.171 RESID 126 (R): CA 59.653 59.653 59.005 0.648 RESID 126 (R): CB 29.339 29.339 29.801 -0.462 RESID 126 (R): H 9.534 9.534 8.913 0.621 RESID 127 (A): N 119.169 119.169 122.098 -2.929 RESID 127 (A): HA 4.192 4.192 4.019 0.173 RESID 127 (A): CA 55.227 55.227 55.166 0.061 RESID 127 (A): CB 18.363 18.363 17.809 0.554 RESID 127 (A): H 9.263 9.263 8.613 0.650 RESID 128 (Q): N 117.345 117.345 118.053 -0.708 RESID 128 (Q): HA 4.209 4.209 4.105 0.104 RESID 128 (Q): CA 58.506 58.506 58.733 -0.227 RESID 128 (Q): CB 28.220 28.220 28.221 -0.001 RESID 128 (Q): H 7.448 7.448 8.455 -1.007 RESID 129 (L): N 120.561 120.561 120.671 -0.110 RESID 129 (L): HA 4.088 4.088 3.945 0.143 RESID 129 (L): CA 57.952 57.952 58.012 -0.060 RESID 129 (L): CB 41.817 41.817 41.878 -0.061 RESID 129 (L): H 7.622 7.622 7.544 0.078 RESID 130 (E): N 119.122 119.122 118.802 0.320 RESID 130 (E): HA 3.956 3.956 3.884 0.072 RESID 130 (E): CA 59.353 59.353 59.835 -0.482 RESID 130 (E): CB 29.337 29.337 29.444 -0.107 RESID 130 (E): H 8.656 8.656 8.623 0.033 RESID 131 (E): N 121.469 121.469 118.971 2.498 RESID 131 (E): HA 4.163 4.163 4.010 0.153 RESID 131 (E): CA 59.288 59.288 59.605 -0.317 RESID 131 (E): CB 29.422 29.422 29.384 0.038 RESID 131 (E): H 7.922 7.922 7.799 0.123 RESID 132 (E): N 119.241 119.241 119.043 0.198 RESID 132 (E): HA 3.998 3.998 4.015 -0.017 RESID 132 (E): CA 59.327 59.327 59.169 0.158 RESID 132 (E): CB 29.421 29.421 29.381 0.040 RESID 132 (E): H 8.099 8.099 7.619 0.480 RESID 133 (A): N 121.302 121.302 121.353 -0.051 RESID 133 (A): HA 4.053 4.053 4.050 0.003 RESID 133 (A): CA 54.973 54.973 55.102 -0.129 RESID 133 (A): CB 18.154 18.154 18.269 -0.115 RESID 133 (A): H 7.795 7.795 7.538 0.257 RESID 134 (R): N 118.757 118.757 117.784 0.973 RESID 134 (R): HA 4.143 4.143 4.070 0.073 RESID 134 (R): CA 59.438 59.438 58.995 0.443 RESID 134 (R): CB 30.148 30.148 30.043 0.105 RESID 134 (R): H 8.145 8.145 7.884 0.261 RESID 135 (K): N 119.496 119.496 119.176 0.320 RESID 135 (K): HA 4.073 4.073 4.178 -0.105 RESID 135 (K): CA 59.327 59.327 58.676 0.651 RESID 135 (K): CB 32.539 32.539 32.587 -0.048 RESID 135 (K): H 8.036 8.036 7.516 0.520 RESID 136 (K): N 116.645 116.645 117.860 -1.215 RESID 136 (K): HA 4.362 4.362 4.437 -0.075 RESID 136 (K): CA 56.575 56.575 55.394 1.181 RESID 136 (K): CB 33.629 33.629 32.377 1.252 RESID 136 (K): H 7.682 7.682 7.459 0.223 RESID 137 (G): N 109.349 109.349 109.096 0.253 RESID 137 (G): CA 46.358 46.358 46.263 0.095 RESID 137 (G): H 8.064 8.064 7.783 0.281 RESID 138 (T): N 112.870 112.870 113.607 -0.737 RESID 138 (T): HA 4.735 4.735 4.681 0.054 RESID 138 (T): CA 59.308 59.308 60.101 -0.793 RESID 138 (T): CB 70.755 70.755 71.065 -0.310 RESID 138 (T): H 8.111 8.111 7.995 0.116 RESID 139 (Q): N 118.177 118.177 119.527 -1.350 RESID 139 (Q): HA 4.609 4.609 4.663 -0.054 RESID 139 (Q): CA 54.435 54.435 55.199 -0.764 RESID 139 (Q): CB 30.777 30.777 30.951 -0.174 RESID 139 (Q): H 8.227 8.227 8.219 0.008 RESID 140 (V): N 123.601 123.601 120.394 3.207 RESID 140 (V): HA 3.790 3.790 4.412 -0.622 RESID 140 (V): CA 63.934 63.934 61.720 2.214 RESID 140 (V): CB 32.154 32.154 33.627 -1.473 RESID 140 (V): H 8.839 8.839 8.152 0.687 RESID 141 (S): HA 4.524 4.524 4.645 -0.121 RESID 141 (S): CA 57.841 57.841 58.395 -0.554 RESID 141 (S): CB 64.174 64.174 63.712 0.462 RESID 142 (F): N 123.726 123.726 125.566 -1.840 RESID 142 (F): HA 4.458 4.458 4.725 -0.267 RESID 142 (F): CA 58.673 58.673 57.486 1.187 RESID 142 (F): CB 40.055 40.055 41.572 -1.517 RESID 142 (F): H 7.534 7.534 8.130 -0.596 RESID 143 (H): N 126.548 126.548 119.914 6.634 RESID 143 (H): HA 4.336 4.336 4.403 -0.067 RESID 143 (H): CA 56.837 56.837 56.386 0.451 RESID 143 (H): CB 31.949 31.949 32.907 -0.958 RESID 143 (H): H 8.308 8.308 7.402 0.906 RESID 144 (Q): N 115.094 115.094 115.381 -0.287 RESID 144 (Q): HA 4.433 4.433 4.582 -0.149 RESID 144 (Q): CA 54.210 54.210 53.043 1.167 RESID 144 (Q): CB 32.925 32.925 32.197 0.728 RESID 144 (Q): H 7.203 7.203 6.978 0.225 RESID 145 (C): N 123.088 123.088 118.545 4.543 RESID 145 (C): HA 4.961 4.961 5.059 -0.098 RESID 145 (C): CA 57.978 57.978 56.654 1.325 RESID 145 (C): CB 33.555 33.555 29.924 3.631 RESID 145 (C): H 8.668 8.668 8.503 0.165 RESID 146 (V): N 113.265 113.265 117.705 -4.440 RESID 146 (V): HA 4.238 4.238 4.169 0.069 RESID 146 (V): CA 64.001 64.001 65.139 -1.138 RESID 146 (V): CB 32.157 32.157 32.015 0.142 RESID 146 (V): H 8.198 8.198 8.250 -0.052 RESID 147 (H): N 120.556 120.556 119.321 1.235 RESID 147 (H): HA 4.604 4.604 4.332 0.272 RESID 147 (H): CA 58.708 58.708 58.196 0.512 RESID 147 (H): CB 32.204 32.204 29.363 2.841 RESID 147 (H): H 7.151 7.151 8.212 -1.061 RESID 148 (C): N 112.110 112.110 112.143 -0.033 RESID 148 (C): HA 4.889 4.889 4.845 0.044 RESID 148 (C): CA 57.952 57.952 55.555 2.397 RESID 148 (C): CB 32.956 32.956 30.261 2.695 RESID 148 (C): H 7.413 7.413 7.281 0.132 RESID 149 (G): N 112.797 112.797 108.171 4.626 RESID 149 (G): CA 45.327 45.327 44.362 0.965 RESID 149 (G): H 6.949 6.949 8.319 -1.370 RESID 150 (C): N 127.277 127.277 120.261 7.016 RESID 150 (C): HA 3.932 3.932 4.549 -0.617 RESID 150 (C): CA 61.362 61.362 57.233 4.129 RESID 150 (C): CB 30.632 30.632 29.645 0.987 RESID 150 (C): H 8.240 8.240 7.143 1.097 RESID 151 (R): N 125.476 125.476 127.294 -1.818 RESID 151 (R): HA 4.775 4.775 4.337 0.438 RESID 151 (R): CA 56.164 56.164 55.143 1.021 RESID 151 (R): CB 30.354 30.354 29.283 1.071 RESID 151 (R): H 8.492 8.492 8.677 -0.185 RESID 152 (G): N 117.275 117.275 108.258 9.017 RESID 152 (G): CA 45.523 45.523 45.392 0.131 RESID 152 (G): H 9.812 9.812 7.711 2.101 RESID 153 (C): N 126.187 126.187 118.947 7.240 RESID 153 (C): HA 4.842 4.842 4.805 0.037 RESID 153 (C): CA 57.130 57.130 55.846 1.284 RESID 153 (C): CB 31.368 31.368 27.805 3.563 RESID 153 (C): H 8.930 8.930 8.133 0.797 RESID 154 (A): N 125.869 125.869 126.173 -0.304 RESID 154 (A): HA 4.159 4.159 4.917 -0.758 RESID 154 (A): CA 53.187 53.187 51.621 1.566 RESID 154 (A): CB 18.937 18.937 21.561 -2.624 RESID 154 (A): H 8.616 8.616 8.309 0.307 RESID 155 (S): N 116.724 116.724 116.758 -0.034 RESID 155 (S): HA 4.283 4.283 4.405 -0.122 RESID 155 (S): CA 60.136 60.136 60.860 -0.724 RESID 155 (S): CB 63.575 63.575 63.820 -0.245 RESID 155 (S): H 9.358 9.358 8.918 0.440 RESID 156 (T): N 111.893 111.893 115.532 -3.639 RESID 156 (T): HA 4.358 4.358 4.200 0.158 RESID 156 (T): CA 61.264 61.264 63.883 -2.619 RESID 156 (T): CB 69.999 69.999 69.104 0.895 RESID 156 (T): H 7.638 7.638 8.238 -0.600 N HA C CA CB H RESID 1 (S): -0.476 0.573 ----- -1.208 0.615 0.205 RESID 2 (P): ----- -0.071 ----- 0.467 -0.310 ----- RESID 3 (R): 3.248 -0.101 ----- -0.121 -0.518 0.168 RESID 4 (I): 1.689 -0.198 ----- 0.203 -0.562 0.421 RESID 5 (K): 0.828 -0.310 ----- 0.335 -0.923 0.053 RESID 6 (T): 0.407 -0.246 ----- -0.280 0.560 0.075 RESID 7 (R): 1.974 -0.078 ----- 0.009 -1.161 0.560 RESID 8 (R): -3.422 -0.189 ----- -0.542 -0.052 -0.432 RESID 9 (S): -2.420 0.454 ----- -2.153 1.177 -0.551 RESID 10 (K): 3.109 -0.134 ----- 0.466 -0.470 0.301 RESID 11 (P): ----- -0.037 ----- 0.112 -0.167 ----- RESID 12 (A): 3.413 0.099 ----- -1.295 1.617 0.050 RESID 13 (P): ----- -0.264 ----- 0.376 0.072 ----- RESID 14 (D): -0.371 0.087 ----- -1.169 0.531 -0.448 RESID 15 (G): 5.557 ----- ----- -1.514 ----- 0.273 RESID 16 (F): 0.382 -0.100 ----- 1.381 0.564 -0.193 RESID 17 (E): -3.769 -0.038 ----- -0.218 -0.904 1.023 RESID 18 (K): -1.652 0.095 ----- -0.364 -0.083 -0.574 RESID 19 (I): 0.043 0.041 ----- 1.208 0.965 -0.477 RESID 20 (K): 2.252 0.050 ----- 0.751 -0.447 0.396 RESID 21 (P): ----- -0.266 ----- 1.816 -0.709 ----- RESID 22 (T): -0.561 -0.226 ----- -0.030 0.632 -1.071 RESID 23 (L): -0.018 0.476 ----- 0.926 -1.353 0.458 RESID 24 (T): 4.192 0.091 ----- 0.233 0.179 1.575 RESID 25 (D): 1.247 0.069 ----- 0.782 -0.014 -0.141 RESID 26 (F): -3.550 0.394 ----- 0.214 0.694 -0.132 RESID 27 (E): 1.299 0.079 ----- 0.558 0.382 0.102 RESID 28 (I): 1.616 -0.126 ----- 1.994 1.336 0.547 RESID 29 (Q): -1.341 0.088 ----- 1.143 1.378 0.615 RESID 30 (L): 0.818 0.036 ----- 0.099 0.415 -0.083 RESID 31 (R): 0.894 0.248 ----- -1.138 0.212 -0.090 RESID 32 (D): 0.503 0.105 ----- -0.446 -0.395 0.709 RESID 33 (A): -0.676 0.434 ----- -0.979 0.433 0.527 RESID 34 (Q): -2.649 0.172 ----- -2.230 1.037 -0.765 RESID 35 (K): 1.966 0.026 ----- -1.244 0.249 -0.573 RESID 36 (D): -0.255 0.289 ----- -1.977 0.384 -0.028 RESID 37 (K): 4.851 0.326 ----- -1.739 0.125 0.959 RESID 38 (S): 4.059 -0.281 ----- 1.581 -1.067 0.842 RESID 39 (S): 2.730 0.369 ----- -1.915 1.603 -0.257 RESID 40 (K): -1.080 -0.177 ----- 1.507 -1.245 -0.109 RESID 41 (L): -1.926 -0.233 ----- -0.463 -0.133 -0.538 RESID 42 (A): -3.050 -0.155 ----- 0.456 0.010 -0.497 RESID 43 (A): 0.536 -0.089 ----- 1.103 -0.714 0.414 RESID 44 (K): -0.694 0.320 ----- -0.270 0.582 -0.182 RESID 45 (S): 0.115 -0.182 ----- -0.812 0.397 0.004 RESID 46 (N): 0.488 0.127 ----- -1.470 -0.311 0.003 RESID 47 (E): 0.876 0.122 ----- -0.064 -0.078 -0.267 RESID 48 (Q): 0.249 0.042 ----- 0.156 0.937 0.523 RESID 49 (L): 0.010 0.304 ----- -0.477 -0.488 0.128 RESID 50 (W): 1.644 0.024 ----- 0.906 0.927 0.804 RESID 51 (E): 0.511 0.053 ----- 0.579 0.381 0.432 RESID 52 (I): -1.101 -0.043 ----- 0.145 0.348 0.169 RESID 53 (M): 0.899 0.345 ----- -0.446 -0.074 0.910 RESID 54 (Q): 1.780 0.317 ----- 0.529 -1.156 0.405 RESID 55 (L): 2.804 0.166 ----- 0.645 0.898 0.229 RESID 56 (H): 0.575 0.116 ----- 0.207 0.794 0.581 RESID 57 (H): 2.017 -0.237 ----- 1.306 -1.424 0.393 RESID 58 (Q): -0.127 0.040 ----- -0.118 0.321 0.789 RESID 59 (R): 2.216 -0.309 ----- 1.585 ----- 0.552 RESID 60 (S): -0.439 0.253 ----- 2.504 0.419 -0.633 RESID 61 (R): 1.771 0.030 ----- -0.793 -0.974 0.987 RESID 62 (Y): 3.811 0.419 ----- -0.952 -0.256 0.500 RESID 63 (I): 0.672 -0.327 ----- 0.178 -0.343 -0.552 RESID 64 (Y): -0.076 0.166 ----- 0.330 1.315 -0.027 RESID 65 (T): 1.733 -0.506 ----- 1.040 -0.542 0.763 RESID 66 (L): 0.472 -0.492 ----- 0.398 2.216 0.616 RESID 67 (Y): -3.872 0.239 ----- -0.661 0.934 -0.498 RESID 68 (Y): -2.484 -0.497 ----- 1.742 -0.655 0.689 RESID 69 (K): -4.105 0.273 ----- 0.169 -1.439 -0.440 RESID 70 (R): -5.006 0.127 ----- -0.564 0.713 0.124 RESID 71 (K): -0.156 0.237 ----- -0.127 -1.359 -0.932 RESID 72 (A): -3.925 -0.041 ----- 0.811 1.777 0.909 RESID 73 (I): -9.981 ----- ----- ----- 1.695 -0.423 RESID 74 (S): 0.824 -0.427 ----- -0.270 0.342 0.367 RESID 75 (K): -3.448 -0.375 ----- -0.513 -0.071 -0.126 RESID 76 (D): -2.735 0.027 ----- -0.114 0.075 -0.442 RESID 77 (L): 0.283 0.068 ----- 0.099 ----- 0.591 RESID 78 (Y): 1.641 -0.168 ----- 2.361 0.682 -0.095 RESID 79 (D): -2.610 0.072 ----- -0.459 -0.734 0.560 RESID 80 (W): 1.818 0.026 ----- 0.901 0.558 -0.404 RESID 81 (L): 0.678 1.266 ----- 0.677 0.232 0.913 RESID 82 (I): 0.649 0.122 ----- -0.298 -0.111 0.281 RESID 83 (K): 5.426 -0.195 ----- 1.648 -0.882 0.619 RESID 84 (E): -2.970 -0.388 ----- 0.447 0.785 0.845 RESID 85 (K): -6.512 -0.173 ----- 0.402 -2.237 -0.268 RESID 86 (Y): -1.807 -0.199 ----- 2.930 -0.956 0.275 RESID 87 (A): -4.565 0.394 ----- -1.444 1.638 -0.560 RESID 88 (D): -0.454 -0.390 ----- -0.264 0.146 -0.912 RESID 89 (K): -1.298 -0.202 ----- -0.397 0.336 -0.279 RESID 90 (L): -0.328 0.012 ----- -0.788 -0.563 0.157 RESID 91 (L): 2.809 -0.215 ----- -0.614 0.178 -0.895 RESID 92 (I): -2.024 -0.338 ----- -0.227 0.703 -0.845 RESID 93 (A): -5.214 0.032 ----- -0.596 0.029 -0.975 RESID 94 (K): -2.669 0.291 ----- -1.449 -0.450 -0.416 RESID 95 (W): 2.065 0.304 ----- -2.123 -0.879 0.195 RESID 96 (R): -3.260 -0.032 ----- -1.795 -0.351 -0.389 RESID 97 (K): 3.938 0.346 ----- -2.175 1.327 0.356 RESID 98 (T): 7.752 -0.247 ----- 2.841 -0.401 0.134 RESID 99 (G): 4.021 ----- ----- 0.202 ----- 0.502 RESID 100 (Y): 0.918 -0.048 ----- 1.431 2.204 0.416 RESID 101 (E): -3.319 0.019 ----- 4.253 -1.015 1.194 RESID 102 (K): -6.016 -0.432 ----- -1.246 -0.135 0.395 RESID 103 (L): 2.122 -0.634 ----- 2.730 -0.711 -0.123 RESID 104 (C): 13.071 -0.655 ----- -0.455 4.076 -0.265 RESID 105 (C): 2.076 -0.009 ----- 1.278 1.904 0.215 RESID 106 (L): -5.482 -0.191 ----- -0.652 -1.099 0.121 RESID 107 (R): 3.860 -0.321 ----- 1.993 -0.560 -0.004 RESID 108 (C): 1.025 -0.626 ----- 6.495 3.641 0.118 RESID 109 (I): -6.159 0.247 ----- -0.341 -0.712 -0.386 RESID 110 (Q): 0.483 -0.009 ----- -0.321 2.555 -1.368 RESID 111 (K): 2.545 -0.144 ----- 0.499 -1.506 0.238 RESID 112 (N): 4.511 0.349 ----- -1.284 0.695 0.006 RESID 113 (E): 0.729 -0.272 ----- 2.550 -0.362 0.384 RESID 114 (T): -6.880 -0.151 ----- 0.899 -0.377 -0.581 RESID 115 (N): -2.471 -0.221 ----- 0.574 -1.000 -0.432 RESID 116 (N): 0.374 -0.262 ----- 1.742 -1.511 -0.048 RESID 117 (G): -2.454 ----- ----- 1.032 ----- -0.259 RESID 118 (S): -1.643 -0.134 ----- 0.370 -1.117 -0.279 RESID 119 (T): -4.082 -0.114 ----- -0.003 -0.245 -0.168 RESID 120 (C): 1.763 -0.486 ----- 3.686 1.588 -0.485 RESID 121 (I): 8.654 0.186 ----- 0.253 0.561 -0.164 RESID 122 (C): 6.421 0.035 ----- -0.376 4.859 1.719 RESID 123 (R): -2.132 -0.175 ----- -4.840 -2.461 -0.112 RESID 124 (V): 1.584 -0.004 ----- -0.276 0.960 -0.001 RESID 125 (P): ----- -0.225 ----- 0.774 -0.359 ----- RESID 126 (R): 9.312 -0.171 ----- 0.648 -0.462 0.621 RESID 127 (A): -2.929 0.173 ----- 0.061 0.554 0.650 RESID 128 (Q): -0.708 0.104 ----- -0.227 -0.001 -1.007 RESID 129 (L): -0.110 0.143 ----- -0.060 -0.061 0.078 RESID 130 (E): 0.320 0.072 ----- -0.482 -0.107 0.033 RESID 131 (E): 2.498 0.153 ----- -0.317 0.038 0.123 RESID 132 (E): 0.198 -0.017 ----- 0.158 0.040 0.480 RESID 133 (A): -0.051 0.003 ----- -0.129 -0.115 0.257 RESID 134 (R): 0.973 0.073 ----- 0.443 0.105 0.261 RESID 135 (K): 0.320 -0.105 ----- 0.651 -0.048 0.520 RESID 136 (K): -1.215 -0.075 ----- 1.181 1.252 0.223 RESID 137 (G): 0.253 ----- ----- 0.095 ----- 0.281 RESID 138 (T): -0.737 0.054 ----- -0.793 -0.310 0.116 RESID 139 (Q): -1.350 -0.054 ----- -0.764 -0.174 0.008 RESID 140 (V): 3.207 -0.622 ----- 2.214 -1.473 0.687 RESID 141 (S): ----- -0.121 ----- -0.554 0.462 ----- RESID 142 (F): -1.840 -0.267 ----- 1.187 -1.517 -0.596 RESID 143 (H): 6.634 -0.067 ----- 0.451 -0.958 0.906 RESID 144 (Q): -0.287 -0.149 ----- 1.167 0.728 0.225 RESID 145 (C): 4.543 -0.098 ----- 1.325 3.631 0.165 RESID 146 (V): -4.440 0.069 ----- -1.138 0.142 -0.052 RESID 147 (H): 1.235 0.272 ----- 0.512 2.841 -1.061 RESID 148 (C): -0.033 0.044 ----- 2.397 2.695 0.132 RESID 149 (G): 4.626 ----- ----- 0.965 ----- -1.370 RESID 150 (C): 7.016 -0.617 ----- 4.129 0.987 1.097 RESID 151 (R): -1.818 0.438 ----- 1.021 1.071 -0.185 RESID 152 (G): 9.017 ----- ----- 0.131 ----- 2.101 RESID 153 (C): 7.240 0.037 ----- 1.284 3.563 0.797 RESID 154 (A): -0.304 -0.758 ----- 1.566 -2.624 0.307 RESID 155 (S): -0.034 -0.122 ----- -0.724 -0.245 0.440 RESID 156 (T): -3.639 0.158 ----- -2.619 0.895 -0.600 DATA CS_STAT_INFO N RMS: 3.382 ppm Count: 150 Average Difference: -0.337 +/- 3.377 ppm DATA CS_STAT_INFO HA RMS: 0.316 ppm Count: 163 Average Difference: 0.012 +/- 0.317 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.395 ppm Count: 156 Average Difference: -0.232 +/- 1.380 ppm DATA CS_STAT_INFO CB RMS: 1.212 ppm Count: 148 Average Difference: -0.201 +/- 1.200 ppm DATA CS_STAT_INFO HN RMS: 0.586 ppm Count: 150 Average Difference: -0.099 +/- 0.580 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 0 (G): CA 43.750 43.750 44.794 -1.044 RESID 1 (S): N 117.201 117.201 118.592 -1.391 RESID 1 (S): HA 4.809 4.809 4.755 0.054 RESID 1 (S): CA 56.525 56.525 56.304 0.221 RESID 1 (S): CB 63.385 63.385 64.055 -0.669 RESID 1 (S): H 8.381 8.381 8.116 0.265 RESID 2 (P): HA 4.468 4.468 4.567 -0.099 RESID 2 (P): CA 63.292 63.292 62.968 0.324 RESID 2 (P): CB 32.174 32.174 31.411 0.763 RESID 3 (R): N 121.649 121.649 123.999 -2.350 RESID 3 (R): HA 4.324 4.324 4.655 -0.331 RESID 3 (R): CA 56.226 56.226 55.397 0.829 RESID 3 (R): CB 30.732 30.732 33.828 -3.096 RESID 3 (R): H 8.428 8.428 8.044 0.384 RESID 4 (I): N 122.500 122.500 118.939 3.561 RESID 4 (I): HA 4.181 4.181 4.513 -0.332 RESID 4 (I): CA 60.943 60.943 61.205 -0.262 RESID 4 (I): CB 38.751 38.751 38.385 0.366 RESID 4 (I): H 8.165 8.165 8.444 -0.279 RESID 5 (K): N 126.237 126.237 125.941 0.296 RESID 5 (K): HA 4.402 4.402 4.589 -0.187 RESID 5 (K): CA 56.422 56.422 55.987 0.435 RESID 5 (K): CB 33.130 33.130 33.667 -0.537 RESID 5 (K): H 8.500 8.500 8.244 0.256 RESID 6 (T): N 116.495 116.495 118.106 -1.611 RESID 6 (T): HA 4.323 4.323 4.472 -0.149 RESID 6 (T): CA 61.918 61.918 62.141 -0.223 RESID 6 (T): CB 69.963 69.963 69.549 0.414 RESID 6 (T): H 8.194 8.194 8.418 -0.224 RESID 7 (R): N 124.128 124.128 125.253 -1.125 RESID 7 (R): HA 4.396 4.396 4.539 -0.143 RESID 7 (R): CA 56.128 56.128 56.185 -0.057 RESID 7 (R): CB 30.953 30.953 31.830 -0.877 RESID 7 (R): H 8.458 8.458 8.389 0.069 RESID 8 (R): N 123.384 123.384 124.664 -1.280 RESID 8 (R): HA 4.424 4.424 4.556 -0.132 RESID 8 (R): CA 56.011 56.011 56.490 -0.479 RESID 8 (R): CB 31.058 31.058 30.666 0.392 RESID 8 (R): H 8.526 8.526 8.530 -0.004 RESID 9 (S): N 118.446 118.446 116.636 1.810 RESID 9 (S): HA 4.473 4.473 4.697 -0.224 RESID 9 (S): CA 58.568 58.568 57.880 0.688 RESID 9 (S): CB 63.986 63.986 65.155 -1.169 RESID 9 (S): H 8.450 8.450 8.403 0.047 RESID 10 (K): N 124.117 124.117 123.828 0.289 RESID 10 (K): HA 4.673 4.673 4.829 -0.156 RESID 10 (K): CA 54.412 54.412 53.870 0.542 RESID 10 (K): CB 32.693 32.693 33.388 -0.695 RESID 10 (K): H 8.426 8.426 8.732 -0.306 RESID 11 (P): HA 4.360 4.360 4.553 -0.193 RESID 11 (P): CA 62.861 62.861 62.541 0.320 RESID 11 (P): CB 32.106 32.106 32.696 -0.590 RESID 12 (A): N 124.420 124.420 122.840 1.580 RESID 12 (A): HA 2.889 2.889 3.133 -0.244 RESID 12 (A): CA 49.735 49.735 49.095 0.640 RESID 12 (A): CB 18.066 18.066 16.900 1.166 RESID 12 (A): H 7.890 7.890 7.716 0.174 RESID 13 (P): HA 4.207 4.207 4.458 -0.251 RESID 13 (P): CA 62.111 62.111 61.836 0.275 RESID 13 (P): CB 32.582 32.582 32.270 0.312 RESID 14 (D): N 119.535 119.535 120.516 -0.981 RESID 14 (D): HA 4.379 4.379 4.299 0.080 RESID 14 (D): CA 56.427 56.427 57.591 -1.164 RESID 14 (D): CB 41.177 41.177 40.402 0.775 RESID 14 (D): H 8.206 8.206 8.640 -0.434 RESID 15 (G): N 113.273 113.273 108.095 5.178 RESID 15 (G): CA 45.146 45.146 46.772 -1.626 RESID 15 (G): H 8.723 8.723 8.451 0.272 RESID 16 (F): N 123.113 123.113 122.638 0.475 RESID 16 (F): HA 4.125 4.125 4.235 -0.110 RESID 16 (F): CA 60.715 60.715 59.460 1.255 RESID 16 (F): CB 39.639 39.639 39.075 0.564 RESID 16 (F): H 8.127 8.127 8.289 -0.162 RESID 17 (E): N 115.695 115.695 119.404 -3.709 RESID 17 (E): HA 3.768 3.768 3.812 -0.044 RESID 17 (E): CA 59.234 59.234 59.385 -0.151 RESID 17 (E): CB 28.495 28.495 29.358 -0.863 RESID 17 (E): H 9.088 9.088 8.187 0.901 RESID 18 (K): N 115.887 115.887 117.339 -1.452 RESID 18 (K): HA 4.165 4.165 4.073 0.092 RESID 18 (K): CA 58.249 58.249 58.922 -0.673 RESID 18 (K): CB 32.725 32.725 32.922 -0.197 RESID 18 (K): H 7.285 7.285 7.792 -0.507 RESID 19 (I): N 110.277 110.277 110.557 -0.280 RESID 19 (I): HA 4.722 4.722 4.758 -0.036 RESID 19 (I): CA 61.093 61.093 59.623 1.470 RESID 19 (I): CB 39.139 39.139 37.989 1.150 RESID 19 (I): H 7.031 7.031 7.507 -0.476 RESID 20 (K): N 124.540 124.540 122.697 1.843 RESID 20 (K): HA 3.603 3.603 3.766 -0.163 RESID 20 (K): CA 60.917 60.917 59.793 1.124 RESID 20 (K): CB 30.210 30.210 30.474 -0.264 RESID 20 (K): H 7.666 7.666 7.535 0.131 RESID 21 (P): HA 4.292 4.292 4.582 -0.290 RESID 21 (P): CA 66.990 66.990 65.257 1.734 RESID 21 (P): CB 30.779 30.779 31.381 -0.602 RESID 22 (T): N 114.917 114.917 115.598 -0.681 RESID 22 (T): HA 3.866 3.866 4.059 -0.193 RESID 22 (T): CA 66.575 66.575 66.735 -0.160 RESID 22 (T): CB 68.731 68.731 68.144 0.587 RESID 22 (T): H 7.331 7.331 8.407 -1.076 RESID 23 (L): N 120.152 120.152 120.157 -0.005 RESID 23 (L): HA 4.397 4.397 4.055 0.342 RESID 23 (L): CA 58.740 58.740 57.845 0.895 RESID 23 (L): CB 40.489 40.489 41.740 -1.251 RESID 23 (L): H 7.991 7.991 7.519 0.472 RESID 24 (T): N 119.365 119.365 115.431 3.934 RESID 24 (T): HA 4.095 4.095 3.979 0.116 RESID 24 (T): CA 66.834 66.834 66.460 0.374 RESID 24 (T): CB 68.614 68.614 68.071 0.543 RESID 24 (T): H 9.175 9.175 7.560 1.615 RESID 25 (D): N 122.865 122.865 122.497 0.368 RESID 25 (D): HA 4.483 4.483 4.348 0.135 RESID 25 (D): CA 58.158 58.158 57.135 1.023 RESID 25 (D): CB 40.329 40.329 40.512 -0.183 RESID 25 (D): H 7.714 7.714 7.853 -0.139 RESID 26 (F): N 116.182 116.182 118.353 -2.171 RESID 26 (F): HA 4.457 4.457 4.147 0.310 RESID 26 (F): CA 62.531 62.531 61.656 0.875 RESID 26 (F): CB 39.468 39.468 38.880 0.587 RESID 26 (F): H 7.816 7.816 7.811 0.005 RESID 27 (E): N 120.107 120.107 119.077 1.030 RESID 27 (E): HA 4.113 4.113 4.024 0.089 RESID 27 (E): CA 59.852 59.852 59.890 -0.038 RESID 27 (E): CB 29.692 29.692 29.290 0.402 RESID 27 (E): H 8.068 8.068 7.966 0.102 RESID 28 (I): N 121.494 121.494 120.091 1.403 RESID 28 (I): HA 3.718 3.718 3.724 -0.006 RESID 28 (I): CA 65.002 65.002 64.982 0.020 RESID 28 (I): CB 38.023 38.023 37.962 0.060 RESID 28 (I): H 8.531 8.531 7.512 1.019 RESID 29 (Q): N 118.941 118.941 119.948 -1.007 RESID 29 (Q): HA 4.180 4.180 4.219 -0.039 RESID 29 (Q): CA 59.507 59.507 58.705 0.802 RESID 29 (Q): CB 29.783 29.783 28.672 1.111 RESID 29 (Q): H 8.117 8.117 7.404 0.713 RESID 30 (L): N 121.724 121.724 121.218 0.506 RESID 30 (L): HA 4.032 4.032 4.005 0.027 RESID 30 (L): CA 58.333 58.333 58.294 0.040 RESID 30 (L): CB 42.339 42.339 41.914 0.425 RESID 30 (L): H 8.677 8.677 8.725 -0.048 RESID 31 (R): N 120.629 120.629 118.955 1.674 RESID 31 (R): HA 4.105 4.105 4.078 0.027 RESID 31 (R): CA 59.340 59.340 59.934 -0.594 RESID 31 (R): CB 30.044 30.044 29.664 0.380 RESID 31 (R): H 8.227 8.227 8.539 -0.312 RESID 32 (D): N 120.233 120.233 119.870 0.363 RESID 32 (D): HA 4.484 4.484 4.357 0.127 RESID 32 (D): CA 57.199 57.199 57.602 -0.403 RESID 32 (D): CB 40.202 40.202 40.355 -0.153 RESID 32 (D): H 8.407 8.407 7.653 0.754 RESID 33 (A): N 121.939 121.939 122.724 -0.785 RESID 33 (A): HA 4.321 4.321 4.008 0.313 RESID 33 (A): CA 54.207 54.207 55.027 -0.820 RESID 33 (A): CB 18.738 18.738 18.402 0.336 RESID 33 (A): H 8.057 8.057 7.452 0.605 RESID 34 (Q): N 114.736 114.736 116.851 -2.115 RESID 34 (Q): HA 4.248 4.248 4.029 0.220 RESID 34 (Q): CA 56.567 56.567 58.750 -2.183 RESID 34 (Q): CB 29.743 29.743 28.856 0.887 RESID 34 (Q): H 7.746 7.746 8.540 -0.794 RESID 35 (K): N 120.534 120.534 117.388 3.146 RESID 35 (K): HA 4.232 4.232 4.354 -0.122 RESID 35 (K): CA 57.427 57.427 57.584 -0.158 RESID 35 (K): CB 32.887 32.887 32.750 0.137 RESID 35 (K): H 7.570 7.570 7.956 -0.386 RESID 36 (D): N 120.943 120.943 121.508 -0.565 RESID 36 (D): HA 4.595 4.595 4.374 0.221 RESID 36 (D): CA 54.983 54.983 57.442 -2.459 RESID 36 (D): CB 41.129 41.129 40.441 0.688 RESID 36 (D): H 8.375 8.375 8.687 -0.312 RESID 37 (K): N 122.598 122.598 118.902 3.696 RESID 37 (K): HA 4.365 4.365 4.024 0.341 RESID 37 (K): CA 56.725 56.725 58.468 -1.743 RESID 37 (K): CB 32.823 32.823 32.572 0.252 RESID 37 (K): H 8.446 8.446 7.509 0.937 RESID 38 (S): N 115.849 115.849 112.334 3.515 RESID 38 (S): HA 4.423 4.423 4.647 -0.224 RESID 38 (S): CA 59.193 59.193 58.153 1.040 RESID 38 (S): CB 63.744 63.744 62.742 1.002 RESID 38 (S): H 8.392 8.392 7.687 0.705 RESID 39 (S): N 117.258 117.258 117.073 0.185 RESID 39 (S): HA 4.445 4.445 4.593 -0.148 RESID 39 (S): CA 58.933 58.933 59.955 -1.022 RESID 39 (S): CB 63.711 63.711 64.531 -0.820 RESID 39 (S): H 8.283 8.283 7.948 0.335 RESID 40 (K): N 122.427 122.427 121.649 0.778 RESID 40 (K): HA 4.321 4.321 4.414 -0.093 RESID 40 (K): CA 56.847 56.847 56.405 0.442 RESID 40 (K): CB 32.764 32.764 33.608 -0.845 RESID 40 (K): H 8.263 8.263 7.771 0.492 RESID 41 (L): N 121.281 121.281 119.768 1.513 RESID 41 (L): HA 4.308 4.308 4.017 0.291 RESID 41 (L): CA 55.335 55.335 55.130 0.205 RESID 41 (L): CB 42.212 42.212 40.908 1.304 RESID 41 (L): H 8.068 8.068 8.290 -0.222 RESID 42 (A): N 123.964 123.964 125.509 -1.545 RESID 42 (A): HA 4.274 4.274 4.389 -0.115 RESID 42 (A): CA 52.851 52.851 52.543 0.308 RESID 42 (A): CB 19.135 19.135 19.744 -0.609 RESID 42 (A): H 8.111 8.111 8.249 -0.138 RESID 43 (A): N 122.146 122.146 121.660 0.486 RESID 43 (A): HA 4.297 4.297 4.495 -0.198 RESID 43 (A): CA 52.727 52.727 51.591 1.136 RESID 43 (A): CB 19.318 19.318 19.781 -0.463 RESID 43 (A): H 8.101 8.101 7.511 0.591 RESID 44 (K): N 119.454 119.454 119.804 -0.350 RESID 44 (K): HA 4.349 4.349 3.985 0.364 RESID 44 (K): CA 56.267 56.267 56.528 -0.261 RESID 44 (K): CB 32.825 32.825 32.160 0.665 RESID 44 (K): H 8.198 8.198 8.309 -0.112 RESID 45 (S): N 116.660 116.660 117.922 -1.262 RESID 45 (S): HA 4.368 4.368 4.422 -0.054 RESID 45 (S): CA 58.477 58.477 59.520 -1.043 RESID 45 (S): CB 64.063 64.063 63.934 0.129 RESID 45 (S): H 8.251 8.251 8.348 -0.097 RESID 46 (N): N 120.516 120.516 120.088 0.428 RESID 46 (N): HA 4.361 4.361 4.267 0.094 RESID 46 (N): CA 54.657 54.657 55.798 -1.141 RESID 46 (N): CB 37.649 37.649 38.243 -0.594 RESID 46 (N): H 8.498 8.498 8.387 0.111 RESID 47 (E): N 117.964 117.964 118.136 -0.172 RESID 47 (E): HA 3.350 3.350 3.078 0.272 RESID 47 (E): CA 59.213 59.213 58.801 0.412 RESID 47 (E): CB 28.998 28.998 28.782 0.216 RESID 47 (E): H 8.016 8.016 8.253 -0.237 RESID 48 (Q): N 119.468 119.468 119.098 0.370 RESID 48 (Q): HA 4.250 4.250 4.024 0.226 RESID 48 (Q): CA 58.529 58.529 58.998 -0.469 RESID 48 (Q): CB 28.902 28.902 28.339 0.563 RESID 48 (Q): H 7.892 7.892 7.445 0.447 RESID 49 (L): N 120.145 120.145 119.257 0.888 RESID 49 (L): HA 4.232 4.232 4.040 0.192 RESID 49 (L): CA 57.479 57.479 57.330 0.150 RESID 49 (L): CB 41.391 41.391 41.353 0.038 RESID 49 (L): H 7.699 7.699 7.307 0.392 RESID 50 (W): N 119.596 119.596 118.550 1.046 RESID 50 (W): HA 4.520 4.520 4.427 0.093 RESID 50 (W): CA 58.353 58.353 57.740 0.613 RESID 50 (W): CB 28.880 28.880 27.913 0.967 RESID 50 (W): H 8.385 8.385 7.671 0.714 RESID 51 (E): N 119.362 119.362 118.549 0.813 RESID 51 (E): HA 4.145 4.145 4.125 0.020 RESID 51 (E): CA 60.035 60.035 59.706 0.329 RESID 51 (E): CB 29.675 29.675 29.446 0.229 RESID 51 (E): H 8.223 8.223 7.838 0.385 RESID 52 (I): N 119.018 119.018 119.648 -0.630 RESID 52 (I): HA 3.673 3.673 3.778 -0.105 RESID 52 (I): CA 65.511 65.511 65.097 0.414 RESID 52 (I): CB 38.532 38.532 38.003 0.529 RESID 52 (I): H 7.801 7.801 7.266 0.535 RESID 53 (M): N 118.133 118.133 117.647 0.486 RESID 53 (M): HA 4.452 4.452 4.134 0.318 RESID 53 (M): CA 58.216 58.216 58.184 0.032 RESID 53 (M): CB 31.838 31.838 31.683 0.155 RESID 53 (M): H 8.411 8.411 8.068 0.343 RESID 54 (Q): N 120.855 120.855 118.980 1.875 RESID 54 (Q): HA 4.333 4.333 3.965 0.368 RESID 54 (Q): CA 59.004 59.004 59.280 -0.276 RESID 54 (Q): CB 27.824 27.824 28.745 -0.921 RESID 54 (Q): H 8.860 8.860 8.042 0.818 RESID 55 (L): N 122.788 122.788 119.019 3.769 RESID 55 (L): HA 4.302 4.302 4.196 0.106 RESID 55 (L): CA 58.685 58.685 57.962 0.723 RESID 55 (L): CB 42.695 42.695 41.867 0.828 RESID 55 (L): H 8.298 8.298 7.820 0.478 RESID 56 (H): N 118.426 118.426 117.903 0.523 RESID 56 (H): HA 4.317 4.317 4.194 0.123 RESID 56 (H): CA 60.732 60.732 60.438 0.294 RESID 56 (H): CB 30.530 30.530 29.787 0.744 RESID 56 (H): H 8.416 8.416 7.892 0.524 RESID 57 (H): N 121.197 121.197 119.425 1.772 RESID 57 (H): HA 4.318 4.318 4.530 -0.212 RESID 57 (H): CA 60.739 60.739 58.761 1.978 RESID 57 (H): CB 28.726 28.726 30.135 -1.409 RESID 57 (H): H 8.608 8.608 8.087 0.521 RESID 58 (Q): N 118.739 118.739 118.709 0.030 RESID 58 (Q): HA 4.202 4.202 4.171 0.031 RESID 58 (Q): CA 59.507 59.507 59.374 0.133 RESID 58 (Q): CB 29.111 29.111 28.723 0.388 RESID 58 (Q): H 9.206 9.206 8.098 1.108 RESID 59 (R): N 122.498 122.498 120.300 2.198 RESID 59 (R): HA 3.437 3.437 3.785 -0.348 RESID 59 (R): CA 60.361 60.361 58.978 1.383 RESID 59 (R): H 8.623 8.623 8.363 0.260 RESID 60 (S): N 114.930 114.930 115.259 -0.329 RESID 60 (S): HA 4.515 4.515 4.311 0.204 RESID 60 (S): CA 64.832 64.832 61.691 3.141 RESID 60 (S): CB 63.583 63.583 63.225 0.358 RESID 60 (S): H 7.993 7.993 8.495 -0.502 RESID 61 (R): N 124.417 124.417 122.983 1.434 RESID 61 (R): HA 4.204 4.204 4.074 0.130 RESID 61 (R): CA 58.852 58.852 59.601 -0.749 RESID 61 (R): CB 29.077 29.077 30.272 -1.195 RESID 61 (R): H 9.569 9.569 8.191 1.378 RESID 62 (Y): N 124.484 124.484 121.132 3.352 RESID 62 (Y): HA 4.676 4.676 4.295 0.381 RESID 62 (Y): CA 61.006 61.006 62.073 -1.067 RESID 62 (Y): CB 38.392 38.392 38.720 -0.328 RESID 62 (Y): H 8.622 8.622 8.578 0.044 RESID 63 (I): N 119.789 119.789 119.065 0.724 RESID 63 (I): HA 3.492 3.492 3.760 -0.268 RESID 63 (I): CA 65.693 65.693 65.607 0.086 RESID 63 (I): CB 38.023 38.023 38.226 -0.203 RESID 63 (I): H 7.588 7.588 8.253 -0.665 RESID 64 (Y): N 120.485 120.485 121.207 -0.722 RESID 64 (Y): HA 4.577 4.577 4.290 0.287 RESID 64 (Y): CA 61.759 61.759 62.417 -0.658 RESID 64 (Y): CB 39.772 39.772 38.700 1.071 RESID 64 (Y): H 9.166 9.166 9.200 -0.034 RESID 65 (T): N 117.072 117.072 117.141 -0.069 RESID 65 (T): HA 3.562 3.562 4.024 -0.462 RESID 65 (T): CA 67.016 67.016 67.768 -0.752 RESID 65 (T): CB 68.711 68.711 68.973 -0.262 RESID 65 (T): H 8.987 8.987 8.897 0.090 RESID 66 (L): N 122.107 122.107 120.272 1.835 RESID 66 (L): HA 3.782 3.782 4.252 -0.470 RESID 66 (L): CA 58.476 58.476 58.046 0.430 RESID 66 (L): CB 43.183 43.183 40.987 2.196 RESID 66 (L): H 8.286 8.286 7.682 0.604 RESID 67 (Y): N 115.264 115.264 119.176 -3.912 RESID 67 (Y): HA 4.344 4.344 4.048 0.296 RESID 67 (Y): CA 60.830 60.830 61.505 -0.675 RESID 67 (Y): CB 40.376 40.376 39.872 0.504 RESID 67 (Y): H 7.983 7.983 8.222 -0.239 RESID 68 (Y): N 113.945 113.945 114.296 -0.351 RESID 68 (Y): HA 3.699 3.699 4.253 -0.554 RESID 68 (Y): CA 62.030 62.030 59.078 2.951 RESID 68 (Y): CB 38.046 38.046 38.151 -0.105 RESID 68 (Y): H 8.297 8.297 8.047 0.250 RESID 69 (K): N 114.346 114.346 117.017 -2.671 RESID 69 (K): HA 4.564 4.564 4.481 0.083 RESID 69 (K): CA 56.821 56.821 56.978 -0.157 RESID 69 (K): CB 31.980 31.980 34.009 -2.029 RESID 69 (K): H 7.084 7.084 7.594 -0.510 RESID 70 (R): N 114.676 114.676 119.020 -4.344 RESID 70 (R): HA 4.251 4.251 4.211 0.040 RESID 70 (R): CA 56.314 56.314 56.915 -0.601 RESID 70 (R): CB 31.128 31.128 30.845 0.283 RESID 70 (R): H 8.178 8.178 7.922 0.256 RESID 71 (K): N 115.371 115.371 116.539 -1.168 RESID 71 (K): HA 4.036 4.036 3.769 0.267 RESID 71 (K): CA 57.121 57.121 57.005 0.116 RESID 71 (K): CB 28.897 28.897 30.547 -1.650 RESID 71 (K): H 6.843 6.843 7.840 -0.997 RESID 72 (A): N 117.701 117.701 121.014 -3.313 RESID 72 (A): HA 4.395 4.395 4.455 -0.060 RESID 72 (A): CA 52.597 52.597 52.039 0.558 RESID 72 (A): CB 21.560 21.560 19.844 1.716 RESID 72 (A): H 8.560 8.560 7.680 0.880 RESID 73 (I): N 107.605 107.605 117.360 -9.755 RESID 73 (I): CB 42.724 42.724 41.591 1.133 RESID 73 (I): H 7.074 7.074 7.312 -0.238 RESID 74 (S): N 118.425 118.425 118.687 -0.262 RESID 74 (S): HA 4.484 4.484 4.888 -0.404 RESID 74 (S): CA 57.082 57.082 56.946 0.136 RESID 74 (S): CB 65.396 65.396 65.805 -0.409 RESID 74 (S): H 8.797 8.797 8.366 0.431 RESID 75 (K): N 121.891 121.891 124.631 -2.740 RESID 75 (K): HA 3.851 3.851 4.216 -0.365 RESID 75 (K): CA 59.624 59.624 59.987 -0.363 RESID 75 (K): CB 32.368 32.368 32.421 -0.053 RESID 75 (K): H 9.024 9.024 9.167 -0.143 RESID 76 (D): N 115.908 115.908 119.406 -3.498 RESID 76 (D): HA 4.423 4.423 4.394 0.029 RESID 76 (D): CA 57.362 57.362 57.472 -0.110 RESID 76 (D): CB 40.391 40.391 40.414 -0.023 RESID 76 (D): H 8.161 8.161 7.889 0.272 RESID 77 (L): N 121.705 121.705 121.287 0.418 RESID 77 (L): HA 4.180 4.180 4.100 0.080 RESID 77 (L): CA 57.818 57.818 57.887 -0.069 RESID 77 (L): H 8.345 8.345 7.546 0.799 RESID 78 (Y): N 121.511 121.511 119.787 1.724 RESID 78 (Y): HA 3.789 3.789 3.999 -0.210 RESID 78 (Y): CA 62.857 62.857 60.642 2.215 RESID 78 (Y): CB 38.369 38.369 37.804 0.565 RESID 78 (Y): H 8.598 8.598 8.593 0.005 RESID 79 (D): N 117.189 117.189 119.648 -2.459 RESID 79 (D): HA 4.066 4.066 3.993 0.073 RESID 79 (D): CA 57.219 57.219 57.243 -0.024 RESID 79 (D): CB 40.003 40.003 40.684 -0.681 RESID 79 (D): H 9.106 9.106 8.530 0.576 RESID 80 (W): N 123.400 123.400 122.433 0.967 RESID 80 (W): HA 4.160 4.160 4.130 0.030 RESID 80 (W): CA 62.368 62.368 61.449 0.919 RESID 80 (W): CB 29.969 29.969 29.423 0.546 RESID 80 (W): H 7.931 7.931 8.313 -0.382 RESID 81 (L): N 119.674 119.674 118.663 1.011 RESID 81 (L): HA 3.971 3.971 2.800 1.171 RESID 81 (L): CA 58.294 58.294 57.517 0.777 RESID 81 (L): CB 41.818 41.818 41.578 0.240 RESID 81 (L): H 8.814 8.814 7.973 0.841 RESID 82 (I): N 118.746 118.746 119.001 -0.255 RESID 82 (I): HA 3.861 3.861 3.894 -0.033 RESID 82 (I): CA 62.734 62.734 63.055 -0.321 RESID 82 (I): CB 36.236 36.236 36.455 -0.219 RESID 82 (I): H 7.886 7.886 7.602 0.284 RESID 83 (K): N 124.819 124.819 118.856 5.963 RESID 83 (K): HA 3.911 3.911 4.101 -0.190 RESID 83 (K): CA 59.643 59.643 57.772 1.871 RESID 83 (K): CB 32.027 32.027 32.863 -0.836 RESID 83 (K): H 8.224 8.224 7.545 0.679 RESID 84 (E): N 115.404 115.404 118.397 -2.993 RESID 84 (E): HA 3.841 3.841 4.206 -0.365 RESID 84 (E): CA 55.582 55.582 55.178 0.404 RESID 84 (E): CB 29.459 29.459 28.428 1.030 RESID 84 (E): H 8.138 8.138 7.155 0.983 RESID 85 (K): N 111.563 111.563 117.890 -6.327 RESID 85 (K): HA 3.820 3.820 3.980 -0.160 RESID 85 (K): CA 57.890 57.890 57.093 0.797 RESID 85 (K): CB 28.005 28.005 30.120 -2.115 RESID 85 (K): H 7.719 7.719 7.986 -0.267 RESID 86 (Y): N 116.916 116.916 117.983 -1.067 RESID 86 (Y): HA 4.137 4.137 4.355 -0.218 RESID 86 (Y): CA 61.228 61.228 58.143 3.085 RESID 86 (Y): CB 39.535 39.535 40.800 -1.265 RESID 86 (Y): H 8.521 8.521 8.156 0.365 RESID 87 (A): N 113.715 113.715 119.190 -5.475 RESID 87 (A): HA 4.738 4.738 4.387 0.351 RESID 87 (A): CA 49.121 49.121 50.746 -1.625 RESID 87 (A): CB 23.295 23.295 21.577 1.718 RESID 87 (A): H 6.959 6.959 7.534 -0.575 RESID 88 (D): N 119.344 119.344 120.086 -0.742 RESID 88 (D): HA 4.544 4.544 4.908 -0.364 RESID 88 (D): CA 52.714 52.714 53.075 -0.361 RESID 88 (D): CB 41.845 41.845 42.584 -0.738 RESID 88 (D): H 7.870 7.870 8.687 -0.817 RESID 89 (K): N 125.312 125.312 126.461 -1.149 RESID 89 (K): HA 3.834 3.834 4.078 -0.244 RESID 89 (K): CA 59.409 59.409 59.964 -0.555 RESID 89 (K): CB 32.848 32.848 32.562 0.286 RESID 89 (K): H 8.467 8.467 8.777 -0.310 RESID 90 (L): N 119.899 119.899 119.858 0.041 RESID 90 (L): HA 4.023 4.023 4.029 -0.006 RESID 90 (L): CA 57.049 57.049 58.032 -0.984 RESID 90 (L): CB 41.099 41.099 41.721 -0.622 RESID 90 (L): H 8.076 8.076 7.904 0.172 RESID 91 (L): N 123.148 123.148 120.158 2.990 RESID 91 (L): HA 3.498 3.498 3.739 -0.241 RESID 91 (L): CA 56.971 56.971 57.690 -0.719 RESID 91 (L): CB 41.823 41.823 41.654 0.169 RESID 91 (L): H 7.120 7.120 7.404 -0.284 RESID 92 (I): N 116.780 116.780 118.877 -2.097 RESID 92 (I): HA 3.265 3.265 3.895 -0.630 RESID 92 (I): CA 65.178 65.178 65.648 -0.470 RESID 92 (I): CB 38.209 38.209 37.834 0.376 RESID 92 (I): H 7.384 7.384 8.206 -0.822 RESID 93 (A): N 117.061 117.061 122.525 -5.464 RESID 93 (A): HA 3.930 3.930 4.081 -0.151 RESID 93 (A): CA 54.839 54.839 55.568 -0.729 RESID 93 (A): CB 18.125 18.125 18.187 -0.062 RESID 93 (A): H 7.437 7.437 8.847 -1.410 RESID 94 (K): N 116.036 116.036 118.974 -2.938 RESID 94 (K): HA 3.803 3.803 3.675 0.128 RESID 94 (K): CA 56.945 56.945 58.607 -1.662 RESID 94 (K): CB 31.047 31.047 31.622 -0.575 RESID 94 (K): H 7.012 7.012 7.867 -0.855 RESID 95 (W): N 118.700 118.700 117.189 1.511 RESID 95 (W): HA 4.814 4.814 4.581 0.233 RESID 95 (W): CA 57.136 57.136 59.320 -2.184 RESID 95 (W): CB 28.171 28.171 29.106 -0.935 RESID 95 (W): H 7.611 7.611 7.617 -0.006 RESID 96 (R): N 113.031 113.031 116.840 -3.809 RESID 96 (R): HA 4.233 4.233 4.172 0.061 RESID 96 (R): CA 56.234 56.234 58.450 -2.216 RESID 96 (R): CB 30.245 30.245 30.453 -0.208 RESID 96 (R): H 7.066 7.066 7.693 -0.627 RESID 97 (K): N 123.252 123.252 118.826 4.426 RESID 97 (K): HA 4.634 4.634 4.277 0.357 RESID 97 (K): CA 54.937 54.937 57.203 -2.266 RESID 97 (K): CB 34.166 34.166 32.832 1.334 RESID 97 (K): H 8.467 8.467 8.207 0.260 RESID 98 (T): N 119.993 119.993 112.801 7.192 RESID 98 (T): HA 4.224 4.224 4.526 -0.302 RESID 98 (T): CA 64.670 64.670 61.362 3.308 RESID 98 (T): CB 69.200 69.200 69.260 -0.060 RESID 98 (T): H 8.329 8.329 8.256 0.073 RESID 99 (G): N 116.645 116.645 114.073 2.572 RESID 99 (G): CA 45.047 45.047 44.992 0.055 RESID 99 (G): H 9.273 9.273 8.761 0.512 RESID 100 (Y): N 120.784 120.784 121.906 -1.122 RESID 100 (Y): HA 4.704 4.704 4.608 0.096 RESID 100 (Y): CA 57.697 57.697 56.417 1.280 RESID 100 (Y): CB 39.413 39.413 36.075 3.337 RESID 100 (Y): H 8.457 8.457 8.064 0.393 RESID 101 (E): N 119.482 119.482 122.107 -2.625 RESID 101 (E): HA 4.601 4.601 4.296 0.305 RESID 101 (E): CA 61.207 61.207 58.146 3.061 RESID 101 (E): CB 29.648 29.648 30.184 -0.536 RESID 101 (E): H 9.836 9.836 7.951 1.885 RESID 102 (K): N 115.179 115.179 121.141 -5.962 RESID 102 (K): HA 4.295 4.295 4.530 -0.235 RESID 102 (K): CA 54.207 54.207 55.340 -1.133 RESID 102 (K): CB 32.489 32.489 32.245 0.244 RESID 102 (K): H 8.291 8.291 7.964 0.327 RESID 103 (L): N 119.637 119.637 123.525 -3.888 RESID 103 (L): HA 4.385 4.385 4.881 -0.496 RESID 103 (L): CA 56.549 56.549 54.199 2.350 RESID 103 (L): CB 43.864 43.864 44.787 -0.923 RESID 103 (L): H 7.642 7.642 8.253 -0.611 RESID 104 (C): N 129.651 129.651 121.205 8.446 RESID 104 (C): HA 4.498 4.498 4.943 -0.445 RESID 104 (C): CA 58.076 58.076 58.561 -0.485 RESID 104 (C): CB 32.301 32.301 28.330 3.971 RESID 104 (C): H 8.638 8.638 8.911 -0.273 RESID 105 (C): N 120.206 120.206 118.283 1.923 RESID 105 (C): HA 4.806 4.806 4.833 -0.027 RESID 105 (C): CA 58.271 58.271 56.848 1.423 RESID 105 (C): CB 32.062 32.062 30.096 1.966 RESID 105 (C): H 8.158 8.158 8.087 0.071 RESID 106 (L): N 115.513 115.513 121.348 -5.835 RESID 106 (L): HA 4.054 4.054 4.254 -0.200 RESID 106 (L): CA 56.110 56.110 56.900 -0.790 RESID 106 (L): CB 41.227 41.227 42.293 -1.066 RESID 106 (L): H 8.466 8.466 8.263 0.203 RESID 107 (R): N 122.711 122.711 118.913 3.798 RESID 107 (R): HA 3.993 3.993 4.262 -0.269 RESID 107 (R): CA 58.311 58.311 56.206 2.105 RESID 107 (R): CB 28.965 28.965 29.121 -0.156 RESID 107 (R): H 8.131 8.131 8.076 0.055 RESID 108 (C): N 119.055 119.055 119.389 -0.334 RESID 108 (C): HA 4.101 4.101 4.716 -0.615 RESID 108 (C): CA 63.936 63.936 57.724 6.212 RESID 108 (C): CB 30.934 30.934 27.001 3.933 RESID 108 (C): H 8.010 8.010 8.105 -0.095 RESID 109 (I): N 107.315 107.315 113.437 -6.122 RESID 109 (I): HA 4.684 4.684 4.458 0.226 RESID 109 (I): CA 60.483 60.483 61.010 -0.527 RESID 109 (I): CB 38.320 38.320 38.774 -0.454 RESID 109 (I): H 7.105 7.105 7.480 -0.375 RESID 110 (Q): N 122.468 122.468 121.612 0.856 RESID 110 (Q): HA 4.268 4.268 4.483 -0.215 RESID 110 (Q): CA 55.981 55.981 55.200 0.781 RESID 110 (Q): CB 29.656 29.656 29.404 0.252 RESID 110 (Q): H 7.156 7.156 8.273 -1.117 RESID 111 (K): N 124.650 124.650 124.610 0.040 RESID 111 (K): HA 4.246 4.246 4.724 -0.478 RESID 111 (K): CA 56.546 56.546 54.973 1.573 RESID 111 (K): CB 32.846 32.846 34.298 -1.452 RESID 111 (K): H 8.522 8.522 8.439 0.083 RESID 112 (N): N 120.972 120.972 116.365 4.607 RESID 112 (N): HA 4.778 4.778 4.877 -0.099 RESID 112 (N): CA 52.902 52.902 53.695 -0.793 RESID 112 (N): CB 39.328 39.328 40.191 -0.862 RESID 112 (N): H 8.360 8.360 8.681 -0.321 RESID 113 (E): N 121.710 121.710 119.505 2.205 RESID 113 (E): HA 4.248 4.248 4.735 -0.487 RESID 113 (E): CA 58.611 58.611 55.725 2.886 RESID 113 (E): CB 29.590 29.590 31.350 -1.760 RESID 113 (E): H 9.023 9.023 8.119 0.904 RESID 114 (T): N 112.186 112.186 110.070 2.116 RESID 114 (T): HA 4.321 4.321 4.356 -0.035 RESID 114 (T): CA 63.161 63.161 63.144 0.017 RESID 114 (T): CB 69.481 69.481 69.114 0.367 RESID 114 (T): H 8.112 8.112 8.333 -0.221 RESID 115 (N): N 119.112 119.112 119.956 -0.844 RESID 115 (N): HA 4.829 4.829 4.754 0.075 RESID 115 (N): CA 53.110 53.110 52.140 0.970 RESID 115 (N): CB 38.659 38.659 40.485 -1.826 RESID 115 (N): H 8.047 8.047 7.795 0.252 RESID 116 (N): N 117.175 117.175 116.059 1.116 RESID 116 (N): HA 4.615 4.615 4.353 0.262 RESID 116 (N): CA 53.965 53.965 54.270 -0.305 RESID 116 (N): CB 38.173 38.173 38.742 -0.569 RESID 116 (N): H 8.364 8.364 8.659 -0.295 RESID 117 (G): N 107.294 107.294 106.751 0.543 RESID 117 (G): CA 45.882 45.882 44.639 1.244 RESID 117 (G): H 8.264 8.264 8.367 -0.103 RESID 118 (S): N 115.475 115.475 117.162 -1.687 RESID 118 (S): HA 4.586 4.586 4.721 -0.135 RESID 118 (S): CA 57.974 57.974 58.065 -0.091 RESID 118 (S): CB 64.479 64.479 64.505 -0.026 RESID 118 (S): H 7.905 7.905 8.597 -0.692 RESID 119 (T): N 111.360 111.360 116.268 -4.908 RESID 119 (T): HA 4.450 4.450 4.609 -0.159 RESID 119 (T): CA 61.215 61.215 60.910 0.305 RESID 119 (T): CB 70.569 70.569 71.601 -1.032 RESID 119 (T): H 8.044 8.044 7.847 0.197 RESID 120 (C): N 122.708 122.708 120.823 1.885 RESID 120 (C): HA 4.255 4.255 4.759 -0.504 RESID 120 (C): CA 61.469 61.469 57.427 4.042 RESID 120 (C): CB 30.892 30.892 29.564 1.328 RESID 120 (C): H 8.045 8.045 8.520 -0.475 RESID 121 (I): N 132.463 132.463 123.766 8.697 RESID 121 (I): HA 4.025 4.025 3.814 0.211 RESID 121 (I): CA 63.353 63.353 63.084 0.270 RESID 121 (I): CB 38.222 38.222 37.581 0.641 RESID 121 (I): H 8.237 8.237 8.425 -0.188 RESID 122 (C): N 123.931 123.931 118.107 5.824 RESID 122 (C): HA 4.233 4.233 4.235 -0.002 RESID 122 (C): CA 60.230 60.230 60.365 -0.135 RESID 122 (C): CB 30.602 30.602 25.954 4.648 RESID 122 (C): H 9.355 9.355 7.542 1.813 RESID 123 (R): N 119.561 119.561 120.922 -1.361 RESID 123 (R): HA 4.150 4.150 4.365 -0.215 RESID 123 (R): CA 53.177 53.177 57.869 -4.692 RESID 123 (R): CB 27.961 27.961 30.181 -2.220 RESID 123 (R): H 7.677 7.677 7.559 0.118 RESID 124 (V): N 122.794 122.794 121.320 1.474 RESID 124 (V): HA 4.081 4.081 4.142 -0.061 RESID 124 (V): CA 60.647 60.647 60.107 0.540 RESID 124 (V): CB 32.857 32.857 31.038 1.819 RESID 124 (V): H 7.578 7.578 7.473 0.105 RESID 125 (P): HA 4.263 4.263 4.535 -0.272 RESID 125 (P): CA 63.268 63.268 62.221 1.047 RESID 125 (P): CB 32.379 32.379 32.860 -0.481 RESID 126 (R): N 128.350 128.350 120.823 7.527 RESID 126 (R): HA 3.912 3.912 4.066 -0.154 RESID 126 (R): CA 59.653 59.653 59.183 0.470 RESID 126 (R): CB 29.339 29.339 29.235 0.104 RESID 126 (R): H 9.534 9.534 8.819 0.715 RESID 127 (A): N 119.169 119.169 121.772 -2.603 RESID 127 (A): HA 4.192 4.192 4.145 0.047 RESID 127 (A): CA 55.227 55.227 55.029 0.198 RESID 127 (A): CB 18.363 18.363 17.971 0.392 RESID 127 (A): H 9.263 9.263 8.477 0.786 RESID 128 (Q): N 117.345 117.345 118.495 -1.150 RESID 128 (Q): HA 4.209 4.209 4.137 0.072 RESID 128 (Q): CA 58.506 58.506 58.737 -0.231 RESID 128 (Q): CB 28.220 28.220 28.174 0.046 RESID 128 (Q): H 7.448 7.448 8.362 -0.914 RESID 129 (L): N 120.561 120.561 120.438 0.123 RESID 129 (L): HA 4.088 4.088 3.899 0.189 RESID 129 (L): CA 57.952 57.952 57.801 0.151 RESID 129 (L): CB 41.817 41.817 41.825 -0.008 RESID 129 (L): H 7.622 7.622 7.499 0.123 RESID 130 (E): N 119.122 119.122 118.604 0.518 RESID 130 (E): HA 3.956 3.956 3.890 0.066 RESID 130 (E): CA 59.353 59.353 59.941 -0.587 RESID 130 (E): CB 29.337 29.337 29.247 0.090 RESID 130 (E): H 8.656 8.656 8.379 0.277 RESID 131 (E): N 121.469 121.469 119.752 1.717 RESID 131 (E): HA 4.163 4.163 4.014 0.149 RESID 131 (E): CA 59.288 59.288 59.493 -0.205 RESID 131 (E): CB 29.422 29.422 29.541 -0.119 RESID 131 (E): H 7.922 7.922 7.632 0.290 RESID 132 (E): N 119.241 119.241 118.805 0.436 RESID 132 (E): HA 3.998 3.998 4.007 -0.009 RESID 132 (E): CA 59.327 59.327 59.217 0.110 RESID 132 (E): CB 29.421 29.421 29.305 0.116 RESID 132 (E): H 8.099 8.099 7.629 0.470 RESID 133 (A): N 121.302 121.302 121.904 -0.602 RESID 133 (A): HA 4.053 4.053 4.044 0.009 RESID 133 (A): CA 54.973 54.973 55.134 -0.161 RESID 133 (A): CB 18.154 18.154 18.277 -0.123 RESID 133 (A): H 7.795 7.795 7.857 -0.062 RESID 134 (R): N 118.757 118.757 118.972 -0.215 RESID 134 (R): HA 4.143 4.143 4.014 0.129 RESID 134 (R): CA 59.438 59.438 59.325 0.113 RESID 134 (R): CB 30.148 30.148 30.182 -0.034 RESID 134 (R): H 8.145 8.145 7.738 0.407 RESID 135 (K): N 119.496 119.496 119.518 -0.022 RESID 135 (K): HA 4.073 4.073 4.105 -0.032 RESID 135 (K): CA 59.327 59.327 58.956 0.371 RESID 135 (K): CB 32.539 32.539 32.497 0.042 RESID 135 (K): H 8.036 8.036 7.798 0.238 RESID 136 (K): N 116.645 116.645 116.438 0.207 RESID 136 (K): HA 4.362 4.362 4.450 -0.088 RESID 136 (K): CA 56.575 56.575 55.306 1.270 RESID 136 (K): CB 33.629 33.629 32.370 1.259 RESID 136 (K): H 7.682 7.682 7.428 0.254 RESID 137 (G): N 109.349 109.349 109.421 -0.072 RESID 137 (G): CA 46.358 46.358 46.183 0.175 RESID 137 (G): H 8.064 8.064 7.701 0.363 RESID 138 (T): N 112.870 112.870 113.546 -0.676 RESID 138 (T): HA 4.735 4.735 4.621 0.114 RESID 138 (T): CA 59.308 59.308 60.502 -1.194 RESID 138 (T): CB 70.755 70.755 71.251 -0.496 RESID 138 (T): H 8.111 8.111 7.975 0.136 RESID 139 (Q): N 118.177 118.177 120.368 -2.191 RESID 139 (Q): HA 4.609 4.609 4.629 -0.020 RESID 139 (Q): CA 54.435 54.435 55.387 -0.952 RESID 139 (Q): CB 30.777 30.777 30.885 -0.108 RESID 139 (Q): H 8.227 8.227 8.323 -0.096 RESID 140 (V): N 123.601 123.601 121.065 2.536 RESID 140 (V): HA 3.790 3.790 4.454 -0.664 RESID 140 (V): CA 63.934 63.934 61.393 2.541 RESID 140 (V): CB 32.154 32.154 33.401 -1.246 RESID 140 (V): H 8.839 8.839 8.223 0.615 RESID 141 (S): HA 4.524 4.524 4.581 -0.057 RESID 141 (S): CA 57.841 57.841 57.950 -0.109 RESID 141 (S): CB 64.174 64.174 63.263 0.911 RESID 142 (F): N 123.726 123.726 124.759 -1.033 RESID 142 (F): HA 4.458 4.458 4.579 -0.121 RESID 142 (F): CA 58.673 58.673 57.935 0.738 RESID 142 (F): CB 40.055 40.055 40.384 -0.329 RESID 142 (F): H 7.534 7.534 8.102 -0.568 RESID 143 (H): N 126.548 126.548 117.987 8.561 RESID 143 (H): HA 4.336 4.336 4.356 -0.020 RESID 143 (H): CA 56.837 56.837 55.867 0.970 RESID 143 (H): CB 31.949 31.949 31.744 0.205 RESID 143 (H): H 8.308 8.308 7.227 1.081 RESID 144 (Q): N 115.094 115.094 116.471 -1.377 RESID 144 (Q): HA 4.433 4.433 4.700 -0.267 RESID 144 (Q): CA 54.210 54.210 53.282 0.928 RESID 144 (Q): CB 32.925 32.925 31.919 1.006 RESID 144 (Q): H 7.203 7.203 6.969 0.234 RESID 145 (C): N 123.088 123.088 118.360 4.728 RESID 145 (C): HA 4.961 4.961 5.050 -0.089 RESID 145 (C): CA 57.978 57.978 56.966 1.012 RESID 145 (C): CB 33.555 33.555 30.147 3.408 RESID 145 (C): H 8.668 8.668 8.420 0.248 RESID 146 (V): N 113.265 113.265 121.317 -8.052 RESID 146 (V): HA 4.238 4.238 4.198 0.040 RESID 146 (V): CA 64.001 64.001 65.265 -1.264 RESID 146 (V): CB 32.157 32.157 32.176 -0.019 RESID 146 (V): H 8.198 8.198 8.493 -0.295 RESID 147 (H): N 120.556 120.556 117.689 2.867 RESID 147 (H): HA 4.604 4.604 4.340 0.265 RESID 147 (H): CA 58.708 58.708 58.269 0.439 RESID 147 (H): CB 32.204 32.204 29.272 2.932 RESID 147 (H): H 7.151 7.151 8.340 -1.189 RESID 148 (C): N 112.110 112.110 112.911 -0.801 RESID 148 (C): HA 4.889 4.889 4.234 0.655 RESID 148 (C): CA 57.952 57.952 55.559 2.393 RESID 148 (C): CB 32.956 32.956 30.208 2.748 RESID 148 (C): H 7.413 7.413 7.128 0.285 RESID 149 (G): N 112.797 112.797 108.089 4.708 RESID 149 (G): CA 45.327 45.327 44.590 0.737 RESID 149 (G): H 6.949 6.949 8.277 -1.328 RESID 150 (C): N 127.277 127.277 121.478 5.799 RESID 150 (C): HA 3.932 3.932 4.582 -0.650 RESID 150 (C): CA 61.362 61.362 57.363 3.999 RESID 150 (C): CB 30.632 30.632 29.799 0.833 RESID 150 (C): H 8.240 8.240 7.312 0.928 RESID 151 (R): N 125.476 125.476 127.848 -2.372 RESID 151 (R): HA 4.775 4.775 4.335 0.440 RESID 151 (R): CA 56.164 56.164 54.510 1.654 RESID 151 (R): CB 30.354 30.354 28.860 1.494 RESID 151 (R): H 8.492 8.492 8.647 -0.155 RESID 152 (G): N 117.275 117.275 108.938 8.337 RESID 152 (G): CA 45.523 45.523 45.673 -0.150 RESID 152 (G): H 9.812 9.812 7.720 2.092 RESID 153 (C): N 126.187 126.187 118.978 7.209 RESID 153 (C): HA 4.842 4.842 4.791 0.051 RESID 153 (C): CA 57.130 57.130 55.842 1.288 RESID 153 (C): CB 31.368 31.368 27.994 3.374 RESID 153 (C): H 8.930 8.930 8.137 0.793 RESID 154 (A): N 125.869 125.869 126.167 -0.298 RESID 154 (A): HA 4.159 4.159 5.080 -0.921 RESID 154 (A): CA 53.187 53.187 51.261 1.925 RESID 154 (A): CB 18.937 18.937 21.212 -2.275 RESID 154 (A): H 8.616 8.616 8.493 0.123 RESID 155 (S): N 116.724 116.724 116.551 0.173 RESID 155 (S): HA 4.283 4.283 4.468 -0.185 RESID 155 (S): CA 60.136 60.136 59.581 0.555 RESID 155 (S): CB 63.575 63.575 63.865 -0.290 RESID 155 (S): H 9.358 9.358 8.538 0.820 RESID 156 (T): N 111.893 111.893 114.531 -2.638 RESID 156 (T): HA 4.358 4.358 4.563 -0.205 RESID 156 (T): CA 61.264 61.264 62.810 -1.546 RESID 156 (T): CB 69.999 69.999 68.937 1.062 RESID 156 (T): H 7.638 7.638 7.970 -0.332 N HA C CA CB H RESID 1 (S): -1.391 0.054 ----- 0.221 -0.669 0.265 RESID 2 (P): ----- -0.099 ----- 0.324 0.763 ----- RESID 3 (R): -2.350 -0.331 ----- 0.829 -3.096 0.384 RESID 4 (I): 3.561 -0.332 ----- -0.262 0.366 -0.279 RESID 5 (K): 0.296 -0.187 ----- 0.435 -0.537 0.256 RESID 6 (T): -1.611 -0.149 ----- -0.223 0.414 -0.224 RESID 7 (R): -1.125 -0.143 ----- -0.057 -0.877 0.069 RESID 8 (R): -1.280 -0.132 ----- -0.479 0.392 -0.004 RESID 9 (S): 1.810 -0.224 ----- 0.688 -1.169 0.047 RESID 10 (K): 0.289 -0.156 ----- 0.542 -0.695 -0.306 RESID 11 (P): ----- -0.193 ----- 0.320 -0.590 ----- RESID 12 (A): 1.580 -0.244 ----- 0.640 1.166 0.174 RESID 13 (P): ----- -0.251 ----- 0.275 0.312 ----- RESID 14 (D): -0.981 0.080 ----- -1.164 0.775 -0.434 RESID 15 (G): 5.178 ----- ----- -1.626 ----- 0.272 RESID 16 (F): 0.475 -0.110 ----- 1.255 0.564 -0.162 RESID 17 (E): -3.709 -0.044 ----- -0.151 -0.863 0.901 RESID 18 (K): -1.452 0.092 ----- -0.673 -0.197 -0.507 RESID 19 (I): -0.280 -0.036 ----- 1.470 1.150 -0.476 RESID 20 (K): 1.843 -0.163 ----- 1.124 -0.264 0.131 RESID 21 (P): ----- -0.290 ----- 1.734 -0.602 ----- RESID 22 (T): -0.681 -0.193 ----- -0.160 0.587 -1.076 RESID 23 (L): -0.005 0.342 ----- 0.895 -1.251 0.472 RESID 24 (T): 3.934 0.116 ----- 0.374 0.543 1.615 RESID 25 (D): 0.368 0.135 ----- 1.023 -0.183 -0.139 RESID 26 (F): -2.171 0.310 ----- 0.875 0.587 0.005 RESID 27 (E): 1.030 0.089 ----- -0.038 0.402 0.102 RESID 28 (I): 1.403 -0.006 ----- 0.020 0.060 1.019 RESID 29 (Q): -1.007 -0.039 ----- 0.802 1.111 0.713 RESID 30 (L): 0.506 0.027 ----- 0.040 0.425 -0.048 RESID 31 (R): 1.674 0.027 ----- -0.594 0.380 -0.312 RESID 32 (D): 0.363 0.127 ----- -0.403 -0.153 0.754 RESID 33 (A): -0.785 0.313 ----- -0.820 0.336 0.605 RESID 34 (Q): -2.115 0.220 ----- -2.183 0.887 -0.794 RESID 35 (K): 3.146 -0.122 ----- -0.158 0.137 -0.386 RESID 36 (D): -0.565 0.221 ----- -2.459 0.688 -0.312 RESID 37 (K): 3.696 0.341 ----- -1.743 0.252 0.937 RESID 38 (S): 3.515 -0.224 ----- 1.040 1.002 0.705 RESID 39 (S): 0.185 -0.148 ----- -1.022 -0.820 0.335 RESID 40 (K): 0.778 -0.093 ----- 0.442 -0.845 0.492 RESID 41 (L): 1.513 0.291 ----- 0.205 1.304 -0.222 RESID 42 (A): -1.545 -0.115 ----- 0.308 -0.609 -0.138 RESID 43 (A): 0.486 -0.198 ----- 1.136 -0.463 0.591 RESID 44 (K): -0.350 0.364 ----- -0.261 0.665 -0.112 RESID 45 (S): -1.262 -0.054 ----- -1.043 0.129 -0.097 RESID 46 (N): 0.428 0.094 ----- -1.141 -0.594 0.111 RESID 47 (E): -0.172 0.272 ----- 0.412 0.216 -0.237 RESID 48 (Q): 0.370 0.226 ----- -0.469 0.563 0.447 RESID 49 (L): 0.888 0.192 ----- 0.150 0.038 0.392 RESID 50 (W): 1.046 0.093 ----- 0.613 0.967 0.714 RESID 51 (E): 0.813 0.020 ----- 0.329 0.229 0.385 RESID 52 (I): -0.630 -0.105 ----- 0.414 0.529 0.535 RESID 53 (M): 0.486 0.318 ----- 0.032 0.155 0.343 RESID 54 (Q): 1.875 0.368 ----- -0.276 -0.921 0.818 RESID 55 (L): 3.769 0.106 ----- 0.723 0.828 0.478 RESID 56 (H): 0.523 0.123 ----- 0.294 0.744 0.524 RESID 57 (H): 1.772 -0.212 ----- 1.978 -1.409 0.521 RESID 58 (Q): 0.030 0.031 ----- 0.133 0.388 1.108 RESID 59 (R): 2.198 -0.348 ----- 1.383 ----- 0.260 RESID 60 (S): -0.329 0.204 ----- 3.141 0.358 -0.502 RESID 61 (R): 1.434 0.130 ----- -0.749 -1.195 1.378 RESID 62 (Y): 3.352 0.381 ----- -1.067 -0.328 0.044 RESID 63 (I): 0.724 -0.268 ----- 0.086 -0.203 -0.665 RESID 64 (Y): -0.722 0.287 ----- -0.658 1.071 -0.034 RESID 65 (T): -0.069 -0.462 ----- -0.752 -0.262 0.090 RESID 66 (L): 1.835 -0.470 ----- 0.430 2.196 0.604 RESID 67 (Y): -3.912 0.296 ----- -0.675 0.504 -0.239 RESID 68 (Y): -0.351 -0.554 ----- 2.951 -0.105 0.250 RESID 69 (K): -2.671 0.083 ----- -0.157 -2.029 -0.510 RESID 70 (R): -4.344 0.040 ----- -0.601 0.283 0.256 RESID 71 (K): -1.168 0.267 ----- 0.116 -1.650 -0.997 RESID 72 (A): -3.313 -0.060 ----- 0.558 1.716 0.880 RESID 73 (I): -9.755 ----- ----- ----- 1.133 -0.238 RESID 74 (S): -0.262 -0.404 ----- 0.136 -0.409 0.431 RESID 75 (K): -2.740 -0.365 ----- -0.363 -0.053 -0.143 RESID 76 (D): -3.498 0.029 ----- -0.110 -0.023 0.272 RESID 77 (L): 0.418 0.080 ----- -0.069 ----- 0.799 RESID 78 (Y): 1.724 -0.210 ----- 2.215 0.565 0.005 RESID 79 (D): -2.459 0.073 ----- -0.024 -0.681 0.576 RESID 80 (W): 0.967 0.030 ----- 0.919 0.546 -0.382 RESID 81 (L): 1.011 1.171 ----- 0.777 0.240 0.841 RESID 82 (I): -0.255 -0.033 ----- -0.321 -0.219 0.284 RESID 83 (K): 5.963 -0.190 ----- 1.871 -0.836 0.679 RESID 84 (E): -2.993 -0.365 ----- 0.404 1.030 0.983 RESID 85 (K): -6.327 -0.160 ----- 0.797 -2.115 -0.267 RESID 86 (Y): -1.067 -0.218 ----- 3.085 -1.265 0.365 RESID 87 (A): -5.475 0.351 ----- -1.625 1.718 -0.575 RESID 88 (D): -0.742 -0.364 ----- -0.361 -0.738 -0.817 RESID 89 (K): -1.149 -0.244 ----- -0.555 0.286 -0.310 RESID 90 (L): 0.041 -0.006 ----- -0.984 -0.622 0.172 RESID 91 (L): 2.990 -0.241 ----- -0.719 0.169 -0.284 RESID 92 (I): -2.097 -0.630 ----- -0.470 0.376 -0.822 RESID 93 (A): -5.464 -0.151 ----- -0.729 -0.062 -1.410 RESID 94 (K): -2.938 0.128 ----- -1.662 -0.575 -0.855 RESID 95 (W): 1.511 0.233 ----- -2.184 -0.935 -0.006 RESID 96 (R): -3.809 0.061 ----- -2.216 -0.208 -0.627 RESID 97 (K): 4.426 0.357 ----- -2.266 1.334 0.260 RESID 98 (T): 7.192 -0.302 ----- 3.308 -0.060 0.073 RESID 99 (G): 2.572 ----- ----- 0.055 ----- 0.512 RESID 100 (Y): -1.122 0.096 ----- 1.280 3.337 0.393 RESID 101 (E): -2.625 0.305 ----- 3.061 -0.536 1.885 RESID 102 (K): -5.962 -0.235 ----- -1.133 0.244 0.327 RESID 103 (L): -3.888 -0.496 ----- 2.350 -0.923 -0.611 RESID 104 (C): 8.446 -0.445 ----- -0.485 3.971 -0.273 RESID 105 (C): 1.923 -0.027 ----- 1.423 1.966 0.071 RESID 106 (L): -5.835 -0.200 ----- -0.790 -1.066 0.203 RESID 107 (R): 3.798 -0.269 ----- 2.105 -0.156 0.055 RESID 108 (C): -0.334 -0.615 ----- 6.212 3.933 -0.095 RESID 109 (I): -6.122 0.226 ----- -0.527 -0.454 -0.375 RESID 110 (Q): 0.856 -0.215 ----- 0.781 0.252 -1.117 RESID 111 (K): 0.040 -0.478 ----- 1.573 -1.452 0.083 RESID 112 (N): 4.607 -0.099 ----- -0.793 -0.862 -0.321 RESID 113 (E): 2.205 -0.487 ----- 2.886 -1.760 0.904 RESID 114 (T): 2.116 -0.035 ----- 0.017 0.367 -0.221 RESID 115 (N): -0.844 0.075 ----- 0.970 -1.826 0.252 RESID 116 (N): 1.116 0.262 ----- -0.305 -0.569 -0.295 RESID 117 (G): 0.543 ----- ----- 1.244 ----- -0.103 RESID 118 (S): -1.687 -0.135 ----- -0.091 -0.026 -0.692 RESID 119 (T): -4.908 -0.159 ----- 0.305 -1.032 0.197 RESID 120 (C): 1.885 -0.504 ----- 4.042 1.328 -0.475 RESID 121 (I): 8.697 0.211 ----- 0.270 0.641 -0.188 RESID 122 (C): 5.824 -0.002 ----- -0.135 4.648 1.813 RESID 123 (R): -1.361 -0.215 ----- -4.692 -2.220 0.118 RESID 124 (V): 1.474 -0.061 ----- 0.540 1.819 0.105 RESID 125 (P): ----- -0.272 ----- 1.047 -0.481 ----- RESID 126 (R): 7.527 -0.154 ----- 0.470 0.104 0.715 RESID 127 (A): -2.603 0.047 ----- 0.198 0.392 0.786 RESID 128 (Q): -1.150 0.072 ----- -0.231 0.046 -0.914 RESID 129 (L): 0.123 0.189 ----- 0.151 -0.008 0.123 RESID 130 (E): 0.518 0.066 ----- -0.587 0.090 0.277 RESID 131 (E): 1.717 0.149 ----- -0.205 -0.119 0.290 RESID 132 (E): 0.436 -0.009 ----- 0.110 0.116 0.470 RESID 133 (A): -0.602 0.009 ----- -0.161 -0.123 -0.062 RESID 134 (R): -0.215 0.129 ----- 0.113 -0.034 0.407 RESID 135 (K): -0.022 -0.032 ----- 0.371 0.042 0.238 RESID 136 (K): 0.207 -0.088 ----- 1.270 1.259 0.254 RESID 137 (G): -0.072 ----- ----- 0.175 ----- 0.363 RESID 138 (T): -0.676 0.114 ----- -1.194 -0.496 0.136 RESID 139 (Q): -2.191 -0.020 ----- -0.952 -0.108 -0.096 RESID 140 (V): 2.536 -0.664 ----- 2.541 -1.246 0.615 RESID 141 (S): ----- -0.057 ----- -0.109 0.911 ----- RESID 142 (F): -1.033 -0.121 ----- 0.738 -0.329 -0.568 RESID 143 (H): 8.561 -0.020 ----- 0.970 0.205 1.081 RESID 144 (Q): -1.377 -0.267 ----- 0.928 1.006 0.234 RESID 145 (C): 4.728 -0.089 ----- 1.012 3.408 0.248 RESID 146 (V): -8.052 0.040 ----- -1.264 -0.019 -0.295 RESID 147 (H): 2.867 0.265 ----- 0.439 2.932 -1.189 RESID 148 (C): -0.801 0.655 ----- 2.393 2.748 0.285 RESID 149 (G): 4.708 ----- ----- 0.737 ----- -1.328 RESID 150 (C): 5.799 -0.650 ----- 3.999 0.833 0.928 RESID 151 (R): -2.372 0.440 ----- 1.654 1.494 -0.155 RESID 152 (G): 8.337 ----- ----- -0.150 ----- 2.092 RESID 153 (C): 7.209 0.051 ----- 1.288 3.374 0.793 RESID 154 (A): -0.298 -0.921 ----- 1.925 -2.275 0.123 RESID 155 (S): 0.173 -0.185 ----- 0.555 -0.290 0.820 RESID 156 (T): -2.638 -0.205 ----- -1.546 1.062 -0.332 DATA CS_STAT_INFO N RMS: 3.149 ppm Count: 150 Average Difference: -0.232 +/- 3.151 ppm DATA CS_STAT_INFO HA RMS: 0.310 ppm Count: 163 Average Difference: 0.028 +/- 0.310 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.372 ppm Count: 156 Average Difference: -0.278 +/- 1.348 ppm DATA CS_STAT_INFO CB RMS: 1.213 ppm Count: 148 Average Difference: -0.178 +/- 1.204 ppm DATA CS_STAT_INFO HN RMS: 0.612 ppm Count: 150 Average Difference: -0.128 +/- 0.600 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 0 (G): CA 43.750 43.750 44.502 -0.752 RESID 1 (S): N 117.201 117.201 115.281 1.920 RESID 1 (S): HA 4.809 4.809 4.711 0.098 RESID 1 (S): CA 56.525 56.525 56.017 0.508 RESID 1 (S): CB 63.385 63.385 64.941 -1.556 RESID 1 (S): H 8.381 8.381 8.156 0.225 RESID 2 (P): HA 4.468 4.468 4.481 -0.013 RESID 2 (P): CA 63.292 63.292 63.051 0.241 RESID 2 (P): CB 32.174 32.174 31.692 0.482 RESID 3 (R): N 121.649 121.649 123.647 -1.998 RESID 3 (R): HA 4.324 4.324 4.605 -0.281 RESID 3 (R): CA 56.226 56.226 55.809 0.417 RESID 3 (R): CB 30.732 30.732 30.350 0.382 RESID 3 (R): H 8.428 8.428 8.525 -0.097 RESID 4 (I): N 122.500 122.500 119.953 2.547 RESID 4 (I): HA 4.181 4.181 4.280 -0.099 RESID 4 (I): CA 60.943 60.943 62.241 -1.298 RESID 4 (I): CB 38.751 38.751 38.197 0.554 RESID 4 (I): H 8.165 8.165 8.030 0.135 RESID 5 (K): N 126.237 126.237 121.186 5.051 RESID 5 (K): HA 4.402 4.402 4.616 -0.214 RESID 5 (K): CA 56.422 56.422 55.724 0.698 RESID 5 (K): CB 33.130 33.130 33.990 -0.860 RESID 5 (K): H 8.500 8.500 7.863 0.637 RESID 6 (T): N 116.495 116.495 114.967 1.528 RESID 6 (T): HA 4.323 4.323 4.684 -0.361 RESID 6 (T): CA 61.918 61.918 61.296 0.622 RESID 6 (T): CB 69.963 69.963 70.179 -0.216 RESID 6 (T): H 8.194 8.194 8.292 -0.098 RESID 7 (R): N 124.128 124.128 119.364 4.764 RESID 7 (R): HA 4.396 4.396 4.624 -0.228 RESID 7 (R): CA 56.128 56.128 55.281 0.847 RESID 7 (R): CB 30.953 30.953 32.563 -1.610 RESID 7 (R): H 8.458 8.458 8.460 -0.002 RESID 8 (R): N 123.384 123.384 121.311 2.073 RESID 8 (R): HA 4.424 4.424 4.671 -0.247 RESID 8 (R): CA 56.011 56.011 55.995 0.016 RESID 8 (R): CB 31.058 31.058 31.537 -0.479 RESID 8 (R): H 8.526 8.526 8.479 0.047 RESID 9 (S): N 118.446 118.446 117.488 0.958 RESID 9 (S): HA 4.473 4.473 4.662 -0.189 RESID 9 (S): CA 58.568 58.568 58.160 0.408 RESID 9 (S): CB 63.986 63.986 64.275 -0.289 RESID 9 (S): H 8.450 8.450 8.516 -0.066 RESID 10 (K): N 124.117 124.117 125.260 -1.143 RESID 10 (K): HA 4.673 4.673 4.805 -0.132 RESID 10 (K): CA 54.412 54.412 53.796 0.616 RESID 10 (K): CB 32.693 32.693 33.442 -0.749 RESID 10 (K): H 8.426 8.426 8.344 0.082 RESID 11 (P): HA 4.360 4.360 4.414 -0.054 RESID 11 (P): CA 62.861 62.861 62.697 0.164 RESID 11 (P): CB 32.106 32.106 32.120 -0.014 RESID 12 (A): N 124.420 124.420 120.627 3.793 RESID 12 (A): HA 2.889 2.889 2.710 0.179 RESID 12 (A): CA 49.735 49.735 50.777 -1.042 RESID 12 (A): CB 18.066 18.066 16.535 1.531 RESID 12 (A): H 7.890 7.890 7.723 0.167 RESID 13 (P): HA 4.207 4.207 4.463 -0.256 RESID 13 (P): CA 62.111 62.111 61.634 0.477 RESID 13 (P): CB 32.582 32.582 32.493 0.089 RESID 14 (D): N 119.535 119.535 120.240 -0.705 RESID 14 (D): HA 4.379 4.379 4.311 0.068 RESID 14 (D): CA 56.427 56.427 57.385 -0.958 RESID 14 (D): CB 41.177 41.177 40.546 0.631 RESID 14 (D): H 8.206 8.206 8.684 -0.477 RESID 15 (G): N 113.273 113.273 107.730 5.543 RESID 15 (G): CA 45.146 45.146 46.678 -1.532 RESID 15 (G): H 8.723 8.723 8.477 0.246 RESID 16 (F): N 123.113 123.113 122.679 0.434 RESID 16 (F): HA 4.125 4.125 4.230 -0.105 RESID 16 (F): CA 60.715 60.715 59.492 1.223 RESID 16 (F): CB 39.639 39.639 39.044 0.595 RESID 16 (F): H 8.127 8.127 8.306 -0.180 RESID 17 (E): N 115.695 115.695 119.506 -3.811 RESID 17 (E): HA 3.768 3.768 3.800 -0.032 RESID 17 (E): CA 59.234 59.234 59.379 -0.145 RESID 17 (E): CB 28.495 28.495 29.357 -0.862 RESID 17 (E): H 9.088 9.088 8.042 1.046 RESID 18 (K): N 115.887 115.887 117.184 -1.297 RESID 18 (K): HA 4.165 4.165 4.066 0.099 RESID 18 (K): CA 58.249 58.249 58.554 -0.305 RESID 18 (K): CB 32.725 32.725 32.815 -0.090 RESID 18 (K): H 7.285 7.285 7.875 -0.590 RESID 19 (I): N 110.277 110.277 110.455 -0.178 RESID 19 (I): HA 4.722 4.722 4.763 -0.041 RESID 19 (I): CA 61.093 61.093 59.776 1.317 RESID 19 (I): CB 39.139 39.139 38.253 0.886 RESID 19 (I): H 7.031 7.031 7.496 -0.465 RESID 20 (K): N 124.540 124.540 122.757 1.783 RESID 20 (K): HA 3.603 3.603 3.875 -0.272 RESID 20 (K): CA 60.917 60.917 59.798 1.119 RESID 20 (K): CB 30.210 30.210 30.554 -0.344 RESID 20 (K): H 7.666 7.666 7.603 0.063 RESID 21 (P): HA 4.292 4.292 4.562 -0.270 RESID 21 (P): CA 66.990 66.990 65.357 1.633 RESID 21 (P): CB 30.779 30.779 31.540 -0.761 RESID 22 (T): N 114.917 114.917 115.297 -0.380 RESID 22 (T): HA 3.866 3.866 4.034 -0.168 RESID 22 (T): CA 66.575 66.575 66.563 0.012 RESID 22 (T): CB 68.731 68.731 68.466 0.265 RESID 22 (T): H 7.331 7.331 8.209 -0.878 RESID 23 (L): N 120.152 120.152 120.479 -0.327 RESID 23 (L): HA 4.397 4.397 4.067 0.330 RESID 23 (L): CA 58.740 58.740 57.793 0.947 RESID 23 (L): CB 40.489 40.489 41.886 -1.397 RESID 23 (L): H 7.991 7.991 7.559 0.432 RESID 24 (T): N 119.365 119.365 114.290 5.075 RESID 24 (T): HA 4.095 4.095 3.965 0.130 RESID 24 (T): CA 66.834 66.834 66.960 -0.126 RESID 24 (T): CB 68.614 68.614 68.353 0.261 RESID 24 (T): H 9.175 9.175 7.510 1.665 RESID 25 (D): N 122.865 122.865 121.672 1.193 RESID 25 (D): HA 4.483 4.483 4.371 0.112 RESID 25 (D): CA 58.158 58.158 57.765 0.393 RESID 25 (D): CB 40.329 40.329 40.375 -0.046 RESID 25 (D): H 7.714 7.714 7.617 0.097 RESID 26 (F): N 116.182 116.182 118.212 -2.030 RESID 26 (F): HA 4.457 4.457 4.145 0.312 RESID 26 (F): CA 62.531 62.531 61.863 0.668 RESID 26 (F): CB 39.468 39.468 38.901 0.567 RESID 26 (F): H 7.816 7.816 7.859 -0.043 RESID 27 (E): N 120.107 120.107 118.756 1.351 RESID 27 (E): HA 4.113 4.113 4.053 0.060 RESID 27 (E): CA 59.852 59.852 59.636 0.216 RESID 27 (E): CB 29.692 29.692 29.035 0.657 RESID 27 (E): H 8.068 8.068 7.946 0.122 RESID 28 (I): N 121.494 121.494 119.164 2.330 RESID 28 (I): HA 3.718 3.718 3.861 -0.143 RESID 28 (I): CA 65.002 65.002 64.582 0.420 RESID 28 (I): CB 38.023 38.023 38.079 -0.056 RESID 28 (I): H 8.531 8.531 7.671 0.860 RESID 29 (Q): N 118.941 118.941 119.953 -1.012 RESID 29 (Q): HA 4.180 4.180 4.117 0.063 RESID 29 (Q): CA 59.507 59.507 58.800 0.707 RESID 29 (Q): CB 29.783 29.783 28.410 1.373 RESID 29 (Q): H 8.117 8.117 7.468 0.649 RESID 30 (L): N 121.724 121.724 120.627 1.097 RESID 30 (L): HA 4.032 4.032 4.166 -0.134 RESID 30 (L): CA 58.333 58.333 57.913 0.420 RESID 30 (L): CB 42.339 42.339 42.052 0.287 RESID 30 (L): H 8.677 8.677 8.845 -0.168 RESID 31 (R): N 120.629 120.629 118.880 1.749 RESID 31 (R): HA 4.105 4.105 4.039 0.066 RESID 31 (R): CA 59.340 59.340 59.376 -0.036 RESID 31 (R): CB 30.044 30.044 29.371 0.673 RESID 31 (R): H 8.227 8.227 8.110 0.117 RESID 32 (D): N 120.233 120.233 120.889 -0.656 RESID 32 (D): HA 4.484 4.484 4.417 0.067 RESID 32 (D): CA 57.199 57.199 57.556 -0.356 RESID 32 (D): CB 40.202 40.202 40.718 -0.516 RESID 32 (D): H 8.407 8.407 7.761 0.646 RESID 33 (A): N 121.939 121.939 122.508 -0.569 RESID 33 (A): HA 4.321 4.321 3.937 0.385 RESID 33 (A): CA 54.207 54.207 55.059 -0.852 RESID 33 (A): CB 18.738 18.738 18.446 0.292 RESID 33 (A): H 8.057 8.057 7.554 0.503 RESID 34 (Q): N 114.736 114.736 117.699 -2.963 RESID 34 (Q): HA 4.248 4.248 4.034 0.214 RESID 34 (Q): CA 56.567 56.567 59.031 -2.464 RESID 34 (Q): CB 29.743 29.743 28.688 1.055 RESID 34 (Q): H 7.746 7.746 8.035 -0.289 RESID 35 (K): N 120.534 120.534 118.440 2.094 RESID 35 (K): HA 4.232 4.232 4.211 0.021 RESID 35 (K): CA 57.427 57.427 58.153 -0.726 RESID 35 (K): CB 32.887 32.887 32.304 0.583 RESID 35 (K): H 7.570 7.570 8.090 -0.520 RESID 36 (D): N 120.943 120.943 119.713 1.230 RESID 36 (D): HA 4.595 4.595 4.394 0.201 RESID 36 (D): CA 54.983 54.983 57.223 -2.240 RESID 36 (D): CB 41.129 41.129 40.900 0.229 RESID 36 (D): H 8.375 8.375 8.034 0.341 RESID 37 (K): N 122.598 122.598 117.878 4.720 RESID 37 (K): HA 4.365 4.365 4.199 0.166 RESID 37 (K): CA 56.725 56.725 57.294 -0.570 RESID 37 (K): CB 32.823 32.823 33.493 -0.670 RESID 37 (K): H 8.446 8.446 7.324 1.122 RESID 38 (S): N 115.849 115.849 114.283 1.566 RESID 38 (S): HA 4.423 4.423 4.178 0.245 RESID 38 (S): CA 59.193 59.193 58.478 0.715 RESID 38 (S): CB 63.744 63.744 62.051 1.693 RESID 38 (S): H 8.392 8.392 7.848 0.544 RESID 39 (S): N 117.258 117.258 114.141 3.117 RESID 39 (S): HA 4.445 4.445 4.207 0.238 RESID 39 (S): CA 58.933 58.933 59.397 -0.464 RESID 39 (S): CB 63.711 63.711 63.147 0.564 RESID 39 (S): H 8.283 8.283 8.292 -0.009 RESID 40 (K): N 122.427 122.427 120.748 1.679 RESID 40 (K): HA 4.321 4.321 3.978 0.343 RESID 40 (K): CA 56.847 56.847 57.536 -0.689 RESID 40 (K): CB 32.764 32.764 31.898 0.866 RESID 40 (K): H 8.263 8.263 8.355 -0.092 RESID 41 (L): N 121.281 121.281 122.727 -1.446 RESID 41 (L): HA 4.308 4.308 4.503 -0.195 RESID 41 (L): CA 55.335 55.335 55.736 -0.401 RESID 41 (L): CB 42.212 42.212 43.503 -1.291 RESID 41 (L): H 8.068 8.068 8.517 -0.449 RESID 42 (A): N 123.964 123.964 121.998 1.966 RESID 42 (A): HA 4.274 4.274 4.659 -0.385 RESID 42 (A): CA 52.851 52.851 51.548 1.303 RESID 42 (A): CB 19.135 19.135 20.372 -1.236 RESID 42 (A): H 8.111 8.111 8.026 0.085 RESID 43 (A): N 122.146 122.146 120.470 1.676 RESID 43 (A): HA 4.297 4.297 4.657 -0.360 RESID 43 (A): CA 52.727 52.727 51.401 1.326 RESID 43 (A): CB 19.318 19.318 19.653 -0.335 RESID 43 (A): H 8.101 8.101 7.974 0.127 RESID 44 (K): N 119.454 119.454 118.029 1.425 RESID 44 (K): HA 4.349 4.349 4.011 0.338 RESID 44 (K): CA 56.267 56.267 56.597 -0.330 RESID 44 (K): CB 32.825 32.825 31.293 1.532 RESID 44 (K): H 8.198 8.198 8.405 -0.207 RESID 45 (S): N 116.660 116.660 115.256 1.404 RESID 45 (S): HA 4.368 4.368 4.434 -0.066 RESID 45 (S): CA 58.477 58.477 60.378 -1.901 RESID 45 (S): CB 64.063 64.063 64.165 -0.102 RESID 45 (S): H 8.251 8.251 8.267 -0.016 RESID 46 (N): N 120.516 120.516 119.504 1.012 RESID 46 (N): HA 4.361 4.361 4.051 0.310 RESID 46 (N): CA 54.657 54.657 56.570 -1.913 RESID 46 (N): CB 37.649 37.649 37.819 -0.170 RESID 46 (N): H 8.498 8.498 8.508 -0.010 RESID 47 (E): N 117.964 117.964 116.756 1.208 RESID 47 (E): HA 3.350 3.350 3.272 0.078 RESID 47 (E): CA 59.213 59.213 59.312 -0.099 RESID 47 (E): CB 28.998 28.998 29.134 -0.136 RESID 47 (E): H 8.016 8.016 8.128 -0.112 RESID 48 (Q): N 119.468 119.468 119.510 -0.042 RESID 48 (Q): HA 4.250 4.250 4.096 0.154 RESID 48 (Q): CA 58.529 58.529 58.090 0.439 RESID 48 (Q): CB 28.902 28.902 28.101 0.801 RESID 48 (Q): H 7.892 7.892 7.681 0.211 RESID 49 (L): N 120.145 120.145 120.612 -0.467 RESID 49 (L): HA 4.232 4.232 3.954 0.278 RESID 49 (L): CA 57.479 57.479 57.961 -0.482 RESID 49 (L): CB 41.391 41.391 41.936 -0.545 RESID 49 (L): H 7.699 7.699 8.392 -0.693 RESID 50 (W): N 119.596 119.596 118.224 1.372 RESID 50 (W): HA 4.520 4.520 4.489 0.031 RESID 50 (W): CA 58.353 58.353 57.186 1.167 RESID 50 (W): CB 28.880 28.880 27.979 0.901 RESID 50 (W): H 8.385 8.385 8.052 0.333 RESID 51 (E): N 119.362 119.362 119.288 0.074 RESID 51 (E): HA 4.145 4.145 4.159 -0.014 RESID 51 (E): CA 60.035 60.035 59.536 0.499 RESID 51 (E): CB 29.675 29.675 29.257 0.418 RESID 51 (E): H 8.223 8.223 7.767 0.456 RESID 52 (I): N 119.018 119.018 119.508 -0.490 RESID 52 (I): HA 3.673 3.673 3.703 -0.030 RESID 52 (I): CA 65.511 65.511 65.213 0.298 RESID 52 (I): CB 38.532 38.532 38.002 0.530 RESID 52 (I): H 7.801 7.801 7.716 0.085 RESID 53 (M): N 118.133 118.133 116.651 1.482 RESID 53 (M): HA 4.452 4.452 4.067 0.385 RESID 53 (M): CA 58.216 58.216 58.633 -0.417 RESID 53 (M): CB 31.838 31.838 31.861 -0.024 RESID 53 (M): H 8.411 8.411 7.627 0.784 RESID 54 (Q): N 120.855 120.855 118.927 1.928 RESID 54 (Q): HA 4.333 4.333 4.018 0.315 RESID 54 (Q): CA 59.004 59.004 58.831 0.173 RESID 54 (Q): CB 27.824 27.824 28.791 -0.967 RESID 54 (Q): H 8.860 8.860 8.384 0.476 RESID 55 (L): N 122.788 122.788 119.751 3.037 RESID 55 (L): HA 4.302 4.302 4.164 0.138 RESID 55 (L): CA 58.685 58.685 57.814 0.871 RESID 55 (L): CB 42.695 42.695 41.812 0.883 RESID 55 (L): H 8.298 8.298 8.093 0.205 RESID 56 (H): N 118.426 118.426 118.131 0.295 RESID 56 (H): HA 4.317 4.317 4.198 0.119 RESID 56 (H): CA 60.732 60.732 59.921 0.811 RESID 56 (H): CB 30.530 30.530 29.561 0.969 RESID 56 (H): H 8.416 8.416 7.780 0.636 RESID 57 (H): N 121.197 121.197 119.040 2.157 RESID 57 (H): HA 4.318 4.318 4.490 -0.172 RESID 57 (H): CA 60.739 60.739 59.035 1.704 RESID 57 (H): CB 28.726 28.726 30.176 -1.450 RESID 57 (H): H 8.608 8.608 8.174 0.434 RESID 58 (Q): N 118.739 118.739 118.490 0.249 RESID 58 (Q): HA 4.202 4.202 4.138 0.064 RESID 58 (Q): CA 59.507 59.507 59.496 0.011 RESID 58 (Q): CB 29.111 29.111 28.406 0.705 RESID 58 (Q): H 9.206 9.206 8.494 0.712 RESID 59 (R): N 122.498 122.498 119.570 2.928 RESID 59 (R): HA 3.437 3.437 3.861 -0.424 RESID 59 (R): CA 60.361 60.361 58.672 1.688 RESID 59 (R): H 8.623 8.623 8.096 0.527 RESID 60 (S): N 114.930 114.930 115.348 -0.418 RESID 60 (S): HA 4.515 4.515 4.245 0.270 RESID 60 (S): CA 64.832 64.832 61.733 3.099 RESID 60 (S): CB 63.583 63.583 62.966 0.617 RESID 60 (S): H 7.993 7.993 8.478 -0.485 RESID 61 (R): N 124.417 124.417 122.542 1.875 RESID 61 (R): HA 4.204 4.204 4.047 0.157 RESID 61 (R): CA 58.852 58.852 59.627 -0.775 RESID 61 (R): CB 29.077 29.077 30.259 -1.181 RESID 61 (R): H 9.569 9.569 8.317 1.252 RESID 62 (Y): N 124.484 124.484 121.279 3.205 RESID 62 (Y): HA 4.676 4.676 4.299 0.377 RESID 62 (Y): CA 61.006 61.006 62.034 -1.028 RESID 62 (Y): CB 38.392 38.392 38.777 -0.385 RESID 62 (Y): H 8.622 8.622 8.399 0.223 RESID 63 (I): N 119.789 119.789 119.071 0.718 RESID 63 (I): HA 3.492 3.492 3.747 -0.255 RESID 63 (I): CA 65.693 65.693 65.632 0.061 RESID 63 (I): CB 38.023 38.023 38.226 -0.203 RESID 63 (I): H 7.588 7.588 8.745 -1.157 RESID 64 (Y): N 120.485 120.485 121.563 -1.078 RESID 64 (Y): HA 4.577 4.577 4.265 0.312 RESID 64 (Y): CA 61.759 61.759 62.838 -1.079 RESID 64 (Y): CB 39.772 39.772 38.528 1.244 RESID 64 (Y): H 9.166 9.166 9.167 -0.001 RESID 65 (T): N 117.072 117.072 117.381 -0.309 RESID 65 (T): HA 3.562 3.562 4.057 -0.495 RESID 65 (T): CA 67.016 67.016 67.936 -0.920 RESID 65 (T): CB 68.711 68.711 68.545 0.166 RESID 65 (T): H 8.987 8.987 8.889 0.098 RESID 66 (L): N 122.107 122.107 120.430 1.677 RESID 66 (L): HA 3.782 3.782 4.316 -0.534 RESID 66 (L): CA 58.476 58.476 58.121 0.355 RESID 66 (L): CB 43.183 43.183 41.015 2.168 RESID 66 (L): H 8.286 8.286 7.645 0.641 RESID 67 (Y): N 115.264 115.264 119.443 -4.179 RESID 67 (Y): HA 4.344 4.344 4.058 0.286 RESID 67 (Y): CA 60.830 60.830 61.476 -0.646 RESID 67 (Y): CB 40.376 40.376 39.421 0.955 RESID 67 (Y): H 7.983 7.983 8.210 -0.227 RESID 68 (Y): N 113.945 113.945 116.735 -2.790 RESID 68 (Y): HA 3.699 3.699 4.227 -0.528 RESID 68 (Y): CA 62.030 62.030 60.342 1.688 RESID 68 (Y): CB 38.046 38.046 38.776 -0.730 RESID 68 (Y): H 8.297 8.297 8.240 0.057 RESID 69 (K): N 114.346 114.346 118.653 -4.307 RESID 69 (K): HA 4.564 4.564 4.560 0.004 RESID 69 (K): CA 56.821 56.821 56.900 -0.079 RESID 69 (K): CB 31.980 31.980 33.623 -1.643 RESID 69 (K): H 7.084 7.084 7.533 -0.449 RESID 70 (R): N 114.676 114.676 118.960 -4.284 RESID 70 (R): HA 4.251 4.251 4.127 0.124 RESID 70 (R): CA 56.314 56.314 56.975 -0.661 RESID 70 (R): CB 31.128 31.128 30.632 0.496 RESID 70 (R): H 8.178 8.178 8.074 0.104 RESID 71 (K): N 115.371 115.371 115.896 -0.525 RESID 71 (K): HA 4.036 4.036 3.773 0.263 RESID 71 (K): CA 57.121 57.121 57.307 -0.186 RESID 71 (K): CB 28.897 28.897 30.218 -1.321 RESID 71 (K): H 6.843 6.843 7.815 -0.972 RESID 72 (A): N 117.701 117.701 121.075 -3.374 RESID 72 (A): HA 4.395 4.395 4.452 -0.057 RESID 72 (A): CA 52.597 52.597 52.056 0.541 RESID 72 (A): CB 21.560 21.560 19.823 1.737 RESID 72 (A): H 8.560 8.560 7.637 0.923 RESID 73 (I): N 107.605 107.605 117.102 -9.497 RESID 73 (I): CB 42.724 42.724 41.474 1.250 RESID 73 (I): H 7.074 7.074 7.392 -0.318 RESID 74 (S): N 118.425 118.425 118.224 0.201 RESID 74 (S): HA 4.484 4.484 4.880 -0.396 RESID 74 (S): CA 57.082 57.082 56.680 0.402 RESID 74 (S): CB 65.396 65.396 64.910 0.486 RESID 74 (S): H 8.797 8.797 8.504 0.293 RESID 75 (K): N 121.891 121.891 125.566 -3.675 RESID 75 (K): HA 3.851 3.851 4.188 -0.337 RESID 75 (K): CA 59.624 59.624 59.964 -0.340 RESID 75 (K): CB 32.368 32.368 32.483 -0.115 RESID 75 (K): H 9.024 9.024 9.127 -0.103 RESID 76 (D): N 115.908 115.908 118.200 -2.292 RESID 76 (D): HA 4.423 4.423 4.401 0.022 RESID 76 (D): CA 57.362 57.362 57.898 -0.536 RESID 76 (D): CB 40.391 40.391 40.197 0.195 RESID 76 (D): H 8.161 8.161 8.510 -0.349 RESID 77 (L): N 121.705 121.705 121.155 0.550 RESID 77 (L): HA 4.180 4.180 4.135 0.045 RESID 77 (L): CA 57.818 57.818 57.832 -0.014 RESID 77 (L): H 8.345 8.345 7.709 0.636 RESID 78 (Y): N 121.511 121.511 119.940 1.571 RESID 78 (Y): HA 3.789 3.789 3.992 -0.203 RESID 78 (Y): CA 62.857 62.857 60.541 2.316 RESID 78 (Y): CB 38.369 38.369 37.735 0.634 RESID 78 (Y): H 8.598 8.598 8.697 -0.099 RESID 79 (D): N 117.189 117.189 119.759 -2.570 RESID 79 (D): HA 4.066 4.066 4.049 0.017 RESID 79 (D): CA 57.219 57.219 56.974 0.245 RESID 79 (D): CB 40.003 40.003 40.593 -0.590 RESID 79 (D): H 9.106 9.106 8.569 0.537 RESID 80 (W): N 123.400 123.400 121.904 1.496 RESID 80 (W): HA 4.160 4.160 4.124 0.036 RESID 80 (W): CA 62.368 62.368 61.944 0.424 RESID 80 (W): CB 29.969 29.969 29.417 0.552 RESID 80 (W): H 7.931 7.931 8.360 -0.429 RESID 81 (L): N 119.674 119.674 118.837 0.837 RESID 81 (L): HA 3.971 3.971 2.660 1.311 RESID 81 (L): CA 58.294 58.294 57.639 0.655 RESID 81 (L): CB 41.818 41.818 41.568 0.250 RESID 81 (L): H 8.814 8.814 8.194 0.620 RESID 82 (I): N 118.746 118.746 119.039 -0.293 RESID 82 (I): HA 3.861 3.861 3.889 -0.028 RESID 82 (I): CA 62.734 62.734 64.078 -1.344 RESID 82 (I): CB 36.236 36.236 37.984 -1.748 RESID 82 (I): H 7.886 7.886 7.579 0.307 RESID 83 (K): N 124.819 124.819 118.314 6.505 RESID 83 (K): HA 3.911 3.911 4.117 -0.206 RESID 83 (K): CA 59.643 59.643 57.595 2.048 RESID 83 (K): CB 32.027 32.027 32.881 -0.854 RESID 83 (K): H 8.224 8.224 7.726 0.498 RESID 84 (E): N 115.404 115.404 118.435 -3.031 RESID 84 (E): HA 3.841 3.841 4.237 -0.396 RESID 84 (E): CA 55.582 55.582 55.135 0.447 RESID 84 (E): CB 29.459 29.459 28.328 1.131 RESID 84 (E): H 8.138 8.138 7.192 0.946 RESID 85 (K): N 111.563 111.563 118.112 -6.549 RESID 85 (K): HA 3.820 3.820 3.942 -0.122 RESID 85 (K): CA 57.890 57.890 57.228 0.662 RESID 85 (K): CB 28.005 28.005 30.517 -2.512 RESID 85 (K): H 7.719 7.719 8.027 -0.308 RESID 86 (Y): N 116.916 116.916 118.244 -1.328 RESID 86 (Y): HA 4.137 4.137 4.411 -0.274 RESID 86 (Y): CA 61.228 61.228 58.801 2.427 RESID 86 (Y): CB 39.535 39.535 40.655 -1.120 RESID 86 (Y): H 8.521 8.521 8.021 0.500 RESID 87 (A): N 113.715 113.715 118.781 -5.066 RESID 87 (A): HA 4.738 4.738 4.166 0.572 RESID 87 (A): CA 49.121 49.121 50.558 -1.437 RESID 87 (A): CB 23.295 23.295 22.196 1.099 RESID 87 (A): H 6.959 6.959 7.593 -0.634 RESID 88 (D): N 119.344 119.344 120.063 -0.719 RESID 88 (D): HA 4.544 4.544 4.979 -0.435 RESID 88 (D): CA 52.714 52.714 52.901 -0.187 RESID 88 (D): CB 41.845 41.845 43.063 -1.218 RESID 88 (D): H 7.870 7.870 8.531 -0.661 RESID 89 (K): N 125.312 125.312 126.459 -1.147 RESID 89 (K): HA 3.834 3.834 4.089 -0.255 RESID 89 (K): CA 59.409 59.409 59.877 -0.468 RESID 89 (K): CB 32.848 32.848 32.546 0.302 RESID 89 (K): H 8.467 8.467 8.791 -0.324 RESID 90 (L): N 119.899 119.899 120.227 -0.328 RESID 90 (L): HA 4.023 4.023 4.031 -0.008 RESID 90 (L): CA 57.049 57.049 58.022 -0.973 RESID 90 (L): CB 41.099 41.099 41.699 -0.600 RESID 90 (L): H 8.076 8.076 8.033 0.043 RESID 91 (L): N 123.148 123.148 120.272 2.876 RESID 91 (L): HA 3.498 3.498 3.772 -0.274 RESID 91 (L): CA 56.971 56.971 57.742 -0.771 RESID 91 (L): CB 41.823 41.823 41.649 0.174 RESID 91 (L): H 7.120 7.120 7.467 -0.347 RESID 92 (I): N 116.780 116.780 118.621 -1.841 RESID 92 (I): HA 3.265 3.265 3.872 -0.607 RESID 92 (I): CA 65.178 65.178 65.472 -0.293 RESID 92 (I): CB 38.209 38.209 37.891 0.318 RESID 92 (I): H 7.384 7.384 7.777 -0.393 RESID 93 (A): N 117.061 117.061 122.010 -4.949 RESID 93 (A): HA 3.930 3.930 4.062 -0.132 RESID 93 (A): CA 54.839 54.839 55.438 -0.599 RESID 93 (A): CB 18.125 18.125 18.213 -0.088 RESID 93 (A): H 7.437 7.437 8.569 -1.132 RESID 94 (K): N 116.036 116.036 118.712 -2.676 RESID 94 (K): HA 3.803 3.803 3.600 0.203 RESID 94 (K): CA 56.945 56.945 58.535 -1.590 RESID 94 (K): CB 31.047 31.047 31.609 -0.562 RESID 94 (K): H 7.012 7.012 7.763 -0.751 RESID 95 (W): N 118.700 118.700 115.780 2.920 RESID 95 (W): HA 4.814 4.814 4.576 0.238 RESID 95 (W): CA 57.136 57.136 58.815 -1.679 RESID 95 (W): CB 28.171 28.171 29.041 -0.871 RESID 95 (W): H 7.611 7.611 7.551 0.060 RESID 96 (R): N 113.031 113.031 117.340 -4.309 RESID 96 (R): HA 4.233 4.233 4.371 -0.138 RESID 96 (R): CA 56.234 56.234 57.115 -0.881 RESID 96 (R): CB 30.245 30.245 30.566 -0.321 RESID 96 (R): H 7.066 7.066 7.617 -0.551 RESID 97 (K): N 123.252 123.252 119.674 3.578 RESID 97 (K): HA 4.634 4.634 4.272 0.362 RESID 97 (K): CA 54.937 54.937 57.721 -2.784 RESID 97 (K): CB 34.166 34.166 32.855 1.311 RESID 97 (K): H 8.467 8.467 8.066 0.401 RESID 98 (T): N 119.993 119.993 113.030 6.963 RESID 98 (T): HA 4.224 4.224 4.423 -0.199 RESID 98 (T): CA 64.670 64.670 61.629 3.041 RESID 98 (T): CB 69.200 69.200 69.291 -0.091 RESID 98 (T): H 8.329 8.329 8.209 0.120 RESID 99 (G): N 116.645 116.645 113.000 3.645 RESID 99 (G): CA 45.047 45.047 45.220 -0.173 RESID 99 (G): H 9.273 9.273 9.009 0.264 RESID 100 (Y): N 120.784 120.784 120.729 0.055 RESID 100 (Y): HA 4.704 4.704 4.748 -0.044 RESID 100 (Y): CA 57.697 57.697 56.097 1.600 RESID 100 (Y): CB 39.413 39.413 36.766 2.647 RESID 100 (Y): H 8.457 8.457 8.084 0.373 RESID 101 (E): N 119.482 119.482 121.143 -1.661 RESID 101 (E): HA 4.601 4.601 4.558 0.043 RESID 101 (E): CA 61.207 61.207 57.373 3.834 RESID 101 (E): CB 29.648 29.648 30.585 -0.937 RESID 101 (E): H 9.836 9.836 8.502 1.334 RESID 102 (K): N 115.179 115.179 120.813 -5.634 RESID 102 (K): HA 4.295 4.295 4.662 -0.367 RESID 102 (K): CA 54.207 54.207 55.593 -1.386 RESID 102 (K): CB 32.489 32.489 32.533 -0.044 RESID 102 (K): H 8.291 8.291 7.872 0.419 RESID 103 (L): N 119.637 119.637 116.970 2.667 RESID 103 (L): HA 4.385 4.385 5.001 -0.616 RESID 103 (L): CA 56.549 56.549 53.795 2.754 RESID 103 (L): CB 43.864 43.864 44.490 -0.626 RESID 103 (L): H 7.642 7.642 7.699 -0.057 RESID 104 (C): N 129.651 129.651 116.471 13.180 RESID 104 (C): HA 4.498 4.498 4.965 -0.467 RESID 104 (C): CA 58.076 58.076 58.439 -0.363 RESID 104 (C): CB 32.301 32.301 28.197 4.104 RESID 104 (C): H 8.638 8.638 8.804 -0.166 RESID 105 (C): N 120.206 120.206 118.340 1.866 RESID 105 (C): HA 4.806 4.806 4.803 0.003 RESID 105 (C): CA 58.271 58.271 57.015 1.256 RESID 105 (C): CB 32.062 32.062 29.947 2.115 RESID 105 (C): H 8.158 8.158 7.998 0.160 RESID 106 (L): N 115.513 115.513 120.608 -5.095 RESID 106 (L): HA 4.054 4.054 4.177 -0.123 RESID 106 (L): CA 56.110 56.110 56.639 -0.529 RESID 106 (L): CB 41.227 41.227 42.192 -0.965 RESID 106 (L): H 8.466 8.466 8.147 0.319 RESID 107 (R): N 122.711 122.711 118.607 4.104 RESID 107 (R): HA 3.993 3.993 4.313 -0.320 RESID 107 (R): CA 58.311 58.311 56.226 2.085 RESID 107 (R): CB 28.965 28.965 28.942 0.023 RESID 107 (R): H 8.131 8.131 8.218 -0.087 RESID 108 (C): N 119.055 119.055 117.942 1.113 RESID 108 (C): HA 4.101 4.101 4.735 -0.634 RESID 108 (C): CA 63.936 63.936 57.365 6.571 RESID 108 (C): CB 30.934 30.934 27.187 3.747 RESID 108 (C): H 8.010 8.010 7.899 0.111 RESID 109 (I): N 107.315 107.315 113.107 -5.792 RESID 109 (I): HA 4.684 4.684 4.436 0.248 RESID 109 (I): CA 60.483 60.483 61.041 -0.558 RESID 109 (I): CB 38.320 38.320 39.013 -0.693 RESID 109 (I): H 7.105 7.105 7.455 -0.350 RESID 110 (Q): N 122.468 122.468 120.990 1.478 RESID 110 (Q): HA 4.268 4.268 4.593 -0.325 RESID 110 (Q): CA 55.981 55.981 54.839 1.142 RESID 110 (Q): CB 29.656 29.656 30.326 -0.670 RESID 110 (Q): H 7.156 7.156 8.034 -0.878 RESID 111 (K): N 124.650 124.650 125.868 -1.218 RESID 111 (K): HA 4.246 4.246 4.366 -0.120 RESID 111 (K): CA 56.546 56.546 56.215 0.331 RESID 111 (K): CB 32.846 32.846 33.569 -0.723 RESID 111 (K): H 8.522 8.522 8.746 -0.224 RESID 112 (N): N 120.972 120.972 115.067 5.905 RESID 112 (N): HA 4.778 4.778 4.435 0.343 RESID 112 (N): CA 52.902 52.902 54.797 -1.895 RESID 112 (N): CB 39.328 39.328 38.470 0.858 RESID 112 (N): H 8.360 8.360 8.491 -0.131 RESID 113 (E): N 121.710 121.710 119.102 2.608 RESID 113 (E): HA 4.248 4.248 4.490 -0.242 RESID 113 (E): CA 58.611 58.611 56.802 1.809 RESID 113 (E): CB 29.590 29.590 30.204 -0.614 RESID 113 (E): H 9.023 9.023 8.642 0.381 RESID 114 (T): N 112.186 112.186 118.020 -5.834 RESID 114 (T): HA 4.321 4.321 4.610 -0.289 RESID 114 (T): CA 63.161 63.161 61.915 1.246 RESID 114 (T): CB 69.481 69.481 70.326 -0.845 RESID 114 (T): H 8.112 8.112 8.300 -0.188 RESID 115 (N): N 119.112 119.112 117.670 1.442 RESID 115 (N): HA 4.829 4.829 4.745 0.084 RESID 115 (N): CA 53.110 53.110 53.567 -0.457 RESID 115 (N): CB 38.659 38.659 39.650 -0.991 RESID 115 (N): H 8.047 8.047 8.161 -0.114 RESID 116 (N): N 117.175 117.175 121.614 -4.439 RESID 116 (N): HA 4.615 4.615 4.880 -0.265 RESID 116 (N): CA 53.965 53.965 52.626 1.339 RESID 116 (N): CB 38.173 38.173 38.028 0.145 RESID 116 (N): H 8.364 8.364 8.339 0.025 RESID 117 (G): N 107.294 107.294 108.443 -1.149 RESID 117 (G): CA 45.882 45.882 44.618 1.264 RESID 117 (G): H 8.264 8.264 8.155 0.109 RESID 118 (S): N 115.475 115.475 119.749 -4.274 RESID 118 (S): HA 4.586 4.586 4.696 -0.110 RESID 118 (S): CA 57.974 57.974 57.673 0.301 RESID 118 (S): CB 64.479 64.479 64.909 -0.430 RESID 118 (S): H 7.905 7.905 8.554 -0.649 RESID 119 (T): N 111.360 111.360 117.547 -6.187 RESID 119 (T): HA 4.450 4.450 4.653 -0.203 RESID 119 (T): CA 61.215 61.215 60.964 0.251 RESID 119 (T): CB 70.569 70.569 71.568 -0.999 RESID 119 (T): H 8.044 8.044 8.180 -0.136 RESID 120 (C): N 122.708 122.708 120.644 2.064 RESID 120 (C): HA 4.255 4.255 4.788 -0.533 RESID 120 (C): CA 61.469 61.469 57.303 4.166 RESID 120 (C): CB 30.892 30.892 29.671 1.221 RESID 120 (C): H 8.045 8.045 8.521 -0.476 RESID 121 (I): N 132.463 132.463 123.718 8.745 RESID 121 (I): HA 4.025 4.025 3.872 0.153 RESID 121 (I): CA 63.353 63.353 63.021 0.332 RESID 121 (I): CB 38.222 38.222 37.724 0.498 RESID 121 (I): H 8.237 8.237 8.474 -0.237 RESID 122 (C): N 123.931 123.931 117.598 6.333 RESID 122 (C): HA 4.233 4.233 3.837 0.396 RESID 122 (C): CA 60.230 60.230 60.438 -0.207 RESID 122 (C): CB 30.602 30.602 25.873 4.729 RESID 122 (C): H 9.355 9.355 7.509 1.846 RESID 123 (R): N 119.561 119.561 121.336 -1.775 RESID 123 (R): HA 4.150 4.150 4.298 -0.148 RESID 123 (R): CA 53.177 53.177 58.311 -5.134 RESID 123 (R): CB 27.961 27.961 30.551 -2.590 RESID 123 (R): H 7.677 7.677 7.853 -0.176 RESID 124 (V): N 122.794 122.794 120.744 2.050 RESID 124 (V): HA 4.081 4.081 4.053 0.028 RESID 124 (V): CA 60.647 60.647 60.872 -0.225 RESID 124 (V): CB 32.857 32.857 31.849 1.008 RESID 124 (V): H 7.578 7.578 7.210 0.368 RESID 125 (P): HA 4.263 4.263 4.539 -0.276 RESID 125 (P): CA 63.268 63.268 62.348 0.920 RESID 125 (P): CB 32.379 32.379 32.797 -0.418 RESID 126 (R): N 128.350 128.350 119.706 8.644 RESID 126 (R): HA 3.912 3.912 4.033 -0.121 RESID 126 (R): CA 59.653 59.653 59.008 0.645 RESID 126 (R): CB 29.339 29.339 29.413 -0.074 RESID 126 (R): H 9.534 9.534 8.872 0.662 RESID 127 (A): N 119.169 119.169 121.594 -2.425 RESID 127 (A): HA 4.192 4.192 4.141 0.051 RESID 127 (A): CA 55.227 55.227 54.990 0.237 RESID 127 (A): CB 18.363 18.363 17.910 0.453 RESID 127 (A): H 9.263 9.263 8.495 0.768 RESID 128 (Q): N 117.345 117.345 118.488 -1.143 RESID 128 (Q): HA 4.209 4.209 4.098 0.111 RESID 128 (Q): CA 58.506 58.506 58.502 0.004 RESID 128 (Q): CB 28.220 28.220 28.149 0.071 RESID 128 (Q): H 7.448 7.448 8.459 -1.011 RESID 129 (L): N 120.561 120.561 120.482 0.079 RESID 129 (L): HA 4.088 4.088 4.213 -0.125 RESID 129 (L): CA 57.952 57.952 57.742 0.210 RESID 129 (L): CB 41.817 41.817 41.867 -0.050 RESID 129 (L): H 7.622 7.622 7.654 -0.032 RESID 130 (E): N 119.122 119.122 118.709 0.413 RESID 130 (E): HA 3.956 3.956 3.897 0.059 RESID 130 (E): CA 59.353 59.353 59.869 -0.516 RESID 130 (E): CB 29.337 29.337 29.333 0.004 RESID 130 (E): H 8.656 8.656 8.529 0.127 RESID 131 (E): N 121.469 121.469 119.075 2.394 RESID 131 (E): HA 4.163 4.163 3.989 0.174 RESID 131 (E): CA 59.288 59.288 59.703 -0.415 RESID 131 (E): CB 29.422 29.422 29.525 -0.103 RESID 131 (E): H 7.922 7.922 7.793 0.129 RESID 132 (E): N 119.241 119.241 118.834 0.407 RESID 132 (E): HA 3.998 3.998 4.024 -0.026 RESID 132 (E): CA 59.327 59.327 59.403 -0.076 RESID 132 (E): CB 29.421 29.421 29.140 0.281 RESID 132 (E): H 8.099 8.099 7.673 0.426 RESID 133 (A): N 121.302 121.302 121.566 -0.264 RESID 133 (A): HA 4.053 4.053 4.034 0.019 RESID 133 (A): CA 54.973 54.973 54.967 0.006 RESID 133 (A): CB 18.154 18.154 18.259 -0.105 RESID 133 (A): H 7.795 7.795 7.424 0.371 RESID 134 (R): N 118.757 118.757 117.987 0.770 RESID 134 (R): HA 4.143 4.143 4.029 0.114 RESID 134 (R): CA 59.438 59.438 58.752 0.686 RESID 134 (R): CB 30.148 30.148 29.721 0.427 RESID 134 (R): H 8.145 8.145 7.815 0.330 RESID 135 (K): N 119.496 119.496 120.384 -0.888 RESID 135 (K): HA 4.073 4.073 4.130 -0.057 RESID 135 (K): CA 59.327 59.327 58.871 0.456 RESID 135 (K): CB 32.539 32.539 32.476 0.063 RESID 135 (K): H 8.036 8.036 7.788 0.248 RESID 136 (K): N 116.645 116.645 116.879 -0.234 RESID 136 (K): HA 4.362 4.362 4.454 -0.092 RESID 136 (K): CA 56.575 56.575 55.165 1.410 RESID 136 (K): CB 33.629 33.629 32.743 0.886 RESID 136 (K): H 7.682 7.682 7.416 0.266 RESID 137 (G): N 109.349 109.349 109.509 -0.160 RESID 137 (G): CA 46.358 46.358 46.317 0.041 RESID 137 (G): H 8.064 8.064 7.747 0.317 RESID 138 (T): N 112.870 112.870 113.594 -0.724 RESID 138 (T): HA 4.735 4.735 4.686 0.049 RESID 138 (T): CA 59.308 59.308 60.431 -1.123 RESID 138 (T): CB 70.755 70.755 70.824 -0.069 RESID 138 (T): H 8.111 8.111 8.132 -0.021 RESID 139 (Q): N 118.177 118.177 119.220 -1.043 RESID 139 (Q): HA 4.609 4.609 4.693 -0.084 RESID 139 (Q): CA 54.435 54.435 55.193 -0.758 RESID 139 (Q): CB 30.777 30.777 30.795 -0.018 RESID 139 (Q): H 8.227 8.227 8.247 -0.020 RESID 140 (V): N 123.601 123.601 118.797 4.804 RESID 140 (V): HA 3.790 3.790 4.419 -0.629 RESID 140 (V): CA 63.934 63.934 61.573 2.361 RESID 140 (V): CB 32.154 32.154 34.875 -2.721 RESID 140 (V): H 8.839 8.839 8.278 0.561 RESID 141 (S): HA 4.524 4.524 4.739 -0.215 RESID 141 (S): CA 57.841 57.841 58.159 -0.318 RESID 141 (S): CB 64.174 64.174 63.866 0.308 RESID 142 (F): N 123.726 123.726 126.939 -3.213 RESID 142 (F): HA 4.458 4.458 4.912 -0.454 RESID 142 (F): CA 58.673 58.673 57.832 0.841 RESID 142 (F): CB 40.055 40.055 41.224 -1.169 RESID 142 (F): H 7.534 7.534 8.422 -0.888 RESID 143 (H): N 126.548 126.548 118.337 8.211 RESID 143 (H): HA 4.336 4.336 4.448 -0.112 RESID 143 (H): CA 56.837 56.837 55.492 1.345 RESID 143 (H): CB 31.949 31.949 31.927 0.022 RESID 143 (H): H 8.308 8.308 7.228 1.080 RESID 144 (Q): N 115.094 115.094 115.812 -0.718 RESID 144 (Q): HA 4.433 4.433 4.530 -0.097 RESID 144 (Q): CA 54.210 54.210 53.364 0.846 RESID 144 (Q): CB 32.925 32.925 31.960 0.965 RESID 144 (Q): H 7.203 7.203 6.960 0.243 RESID 145 (C): N 123.088 123.088 119.340 3.748 RESID 145 (C): HA 4.961 4.961 4.990 -0.029 RESID 145 (C): CA 57.978 57.978 56.996 0.982 RESID 145 (C): CB 33.555 33.555 29.897 3.658 RESID 145 (C): H 8.668 8.668 8.616 0.052 RESID 146 (V): N 113.265 113.265 118.618 -5.353 RESID 146 (V): HA 4.238 4.238 4.214 0.024 RESID 146 (V): CA 64.001 64.001 64.917 -0.916 RESID 146 (V): CB 32.157 32.157 31.639 0.518 RESID 146 (V): H 8.198 8.198 8.397 -0.199 RESID 147 (H): N 120.556 120.556 120.056 0.500 RESID 147 (H): HA 4.604 4.604 4.339 0.265 RESID 147 (H): CA 58.708 58.708 58.537 0.171 RESID 147 (H): CB 32.204 32.204 29.240 2.964 RESID 147 (H): H 7.151 7.151 8.319 -1.168 RESID 148 (C): N 112.110 112.110 112.181 -0.071 RESID 148 (C): HA 4.889 4.889 4.855 0.034 RESID 148 (C): CA 57.952 57.952 55.505 2.447 RESID 148 (C): CB 32.956 32.956 30.218 2.737 RESID 148 (C): H 7.413 7.413 7.287 0.126 RESID 149 (G): N 112.797 112.797 108.207 4.590 RESID 149 (G): CA 45.327 45.327 44.357 0.970 RESID 149 (G): H 6.949 6.949 8.315 -1.366 RESID 150 (C): N 127.277 127.277 120.799 6.478 RESID 150 (C): HA 3.932 3.932 4.528 -0.596 RESID 150 (C): CA 61.362 61.362 57.181 4.181 RESID 150 (C): CB 30.632 30.632 29.965 0.667 RESID 150 (C): H 8.240 8.240 7.118 1.122 RESID 151 (R): N 125.476 125.476 127.749 -2.273 RESID 151 (R): HA 4.775 4.775 4.237 0.538 RESID 151 (R): CA 56.164 56.164 55.219 0.945 RESID 151 (R): CB 30.354 30.354 29.219 1.135 RESID 151 (R): H 8.492 8.492 8.584 -0.092 RESID 152 (G): N 117.275 117.275 108.353 8.922 RESID 152 (G): CA 45.523 45.523 45.404 0.119 RESID 152 (G): H 9.812 9.812 7.638 2.174 RESID 153 (C): N 126.187 126.187 118.722 7.465 RESID 153 (C): HA 4.842 4.842 4.804 0.038 RESID 153 (C): CA 57.130 57.130 55.790 1.340 RESID 153 (C): CB 31.368 31.368 27.928 3.440 RESID 153 (C): H 8.930 8.930 8.171 0.759 RESID 154 (A): N 125.869 125.869 126.391 -0.522 RESID 154 (A): HA 4.159 4.159 4.901 -0.742 RESID 154 (A): CA 53.187 53.187 51.565 1.622 RESID 154 (A): CB 18.937 18.937 21.252 -2.315 RESID 154 (A): H 8.616 8.616 8.342 0.274 RESID 155 (S): N 116.724 116.724 117.951 -1.227 RESID 155 (S): HA 4.283 4.283 4.346 -0.063 RESID 155 (S): CA 60.136 60.136 60.105 0.031 RESID 155 (S): CB 63.575 63.575 63.718 -0.143 RESID 155 (S): H 9.358 9.358 8.799 0.559 RESID 156 (T): N 111.893 111.893 115.604 -3.711 RESID 156 (T): HA 4.358 4.358 4.098 0.260 RESID 156 (T): CA 61.264 61.264 64.264 -3.000 RESID 156 (T): CB 69.999 69.999 69.050 0.949 RESID 156 (T): H 7.638 7.638 8.236 -0.598 N HA C CA CB H RESID 1 (S): 1.920 0.098 ----- 0.508 -1.556 0.225 RESID 2 (P): ----- -0.013 ----- 0.241 0.482 ----- RESID 3 (R): -1.998 -0.281 ----- 0.417 0.382 -0.097 RESID 4 (I): 2.547 -0.099 ----- -1.298 0.554 0.135 RESID 5 (K): 5.051 -0.214 ----- 0.698 -0.860 0.637 RESID 6 (T): 1.528 -0.361 ----- 0.622 -0.216 -0.098 RESID 7 (R): 4.764 -0.228 ----- 0.847 -1.610 -0.002 RESID 8 (R): 2.073 -0.247 ----- 0.016 -0.479 0.047 RESID 9 (S): 0.958 -0.189 ----- 0.408 -0.289 -0.066 RESID 10 (K): -1.143 -0.132 ----- 0.616 -0.749 0.082 RESID 11 (P): ----- -0.054 ----- 0.164 -0.014 ----- RESID 12 (A): 3.793 0.179 ----- -1.042 1.531 0.167 RESID 13 (P): ----- -0.256 ----- 0.477 0.089 ----- RESID 14 (D): -0.705 0.068 ----- -0.958 0.631 -0.477 RESID 15 (G): 5.543 ----- ----- -1.532 ----- 0.246 RESID 16 (F): 0.434 -0.105 ----- 1.223 0.595 -0.180 RESID 17 (E): -3.811 -0.032 ----- -0.145 -0.862 1.046 RESID 18 (K): -1.297 0.099 ----- -0.305 -0.090 -0.590 RESID 19 (I): -0.178 -0.041 ----- 1.317 0.886 -0.465 RESID 20 (K): 1.783 -0.272 ----- 1.119 -0.344 0.063 RESID 21 (P): ----- -0.270 ----- 1.633 -0.761 ----- RESID 22 (T): -0.380 -0.168 ----- 0.012 0.265 -0.878 RESID 23 (L): -0.327 0.330 ----- 0.947 -1.397 0.432 RESID 24 (T): 5.075 0.130 ----- -0.126 0.261 1.665 RESID 25 (D): 1.193 0.112 ----- 0.393 -0.046 0.097 RESID 26 (F): -2.030 0.312 ----- 0.668 0.567 -0.043 RESID 27 (E): 1.351 0.060 ----- 0.216 0.657 0.122 RESID 28 (I): 2.330 -0.143 ----- 0.420 -0.056 0.860 RESID 29 (Q): -1.012 0.063 ----- 0.707 1.373 0.649 RESID 30 (L): 1.097 -0.134 ----- 0.420 0.287 -0.168 RESID 31 (R): 1.749 0.066 ----- -0.036 0.673 0.117 RESID 32 (D): -0.656 0.067 ----- -0.356 -0.516 0.646 RESID 33 (A): -0.569 0.385 ----- -0.852 0.292 0.503 RESID 34 (Q): -2.963 0.214 ----- -2.464 1.055 -0.289 RESID 35 (K): 2.094 0.021 ----- -0.726 0.583 -0.520 RESID 36 (D): 1.230 0.201 ----- -2.240 0.229 0.341 RESID 37 (K): 4.720 0.166 ----- -0.570 -0.670 1.122 RESID 38 (S): 1.566 0.245 ----- 0.715 1.693 0.544 RESID 39 (S): 3.117 0.238 ----- -0.464 0.564 -0.009 RESID 40 (K): 1.679 0.343 ----- -0.689 0.866 -0.092 RESID 41 (L): -1.446 -0.195 ----- -0.401 -1.291 -0.449 RESID 42 (A): 1.966 -0.385 ----- 1.303 -1.236 0.085 RESID 43 (A): 1.676 -0.360 ----- 1.326 -0.335 0.127 RESID 44 (K): 1.425 0.338 ----- -0.330 1.532 -0.207 RESID 45 (S): 1.404 -0.066 ----- -1.901 -0.102 -0.016 RESID 46 (N): 1.012 0.310 ----- -1.913 -0.170 -0.010 RESID 47 (E): 1.208 0.078 ----- -0.099 -0.136 -0.112 RESID 48 (Q): -0.042 0.154 ----- 0.439 0.801 0.211 RESID 49 (L): -0.467 0.278 ----- -0.482 -0.545 -0.693 RESID 50 (W): 1.372 0.031 ----- 1.167 0.901 0.333 RESID 51 (E): 0.074 -0.014 ----- 0.499 0.418 0.456 RESID 52 (I): -0.490 -0.030 ----- 0.298 0.530 0.085 RESID 53 (M): 1.482 0.385 ----- -0.417 -0.024 0.784 RESID 54 (Q): 1.928 0.315 ----- 0.173 -0.967 0.476 RESID 55 (L): 3.037 0.138 ----- 0.871 0.883 0.205 RESID 56 (H): 0.295 0.119 ----- 0.811 0.969 0.636 RESID 57 (H): 2.157 -0.172 ----- 1.704 -1.450 0.434 RESID 58 (Q): 0.249 0.064 ----- 0.011 0.705 0.712 RESID 59 (R): 2.928 -0.424 ----- 1.688 ----- 0.527 RESID 60 (S): -0.418 0.270 ----- 3.099 0.617 -0.485 RESID 61 (R): 1.875 0.157 ----- -0.775 -1.181 1.252 RESID 62 (Y): 3.205 0.377 ----- -1.028 -0.385 0.223 RESID 63 (I): 0.718 -0.255 ----- 0.061 -0.203 -1.157 RESID 64 (Y): -1.078 0.312 ----- -1.079 1.244 -0.001 RESID 65 (T): -0.309 -0.495 ----- -0.920 0.166 0.098 RESID 66 (L): 1.677 -0.534 ----- 0.355 2.168 0.641 RESID 67 (Y): -4.179 0.286 ----- -0.646 0.955 -0.227 RESID 68 (Y): -2.790 -0.528 ----- 1.688 -0.730 0.057 RESID 69 (K): -4.307 0.004 ----- -0.079 -1.643 -0.449 RESID 70 (R): -4.284 0.124 ----- -0.661 0.496 0.104 RESID 71 (K): -0.525 0.263 ----- -0.186 -1.321 -0.972 RESID 72 (A): -3.374 -0.057 ----- 0.541 1.737 0.923 RESID 73 (I): -9.497 ----- ----- ----- 1.250 -0.318 RESID 74 (S): 0.201 -0.396 ----- 0.402 0.486 0.293 RESID 75 (K): -3.675 -0.337 ----- -0.340 -0.115 -0.103 RESID 76 (D): -2.292 0.022 ----- -0.536 0.195 -0.349 RESID 77 (L): 0.550 0.045 ----- -0.014 ----- 0.636 RESID 78 (Y): 1.571 -0.203 ----- 2.316 0.634 -0.099 RESID 79 (D): -2.570 0.017 ----- 0.245 -0.590 0.537 RESID 80 (W): 1.496 0.036 ----- 0.424 0.552 -0.429 RESID 81 (L): 0.837 1.311 ----- 0.655 0.250 0.620 RESID 82 (I): -0.293 -0.028 ----- -1.344 -1.748 0.307 RESID 83 (K): 6.505 -0.206 ----- 2.048 -0.854 0.498 RESID 84 (E): -3.031 -0.396 ----- 0.447 1.131 0.946 RESID 85 (K): -6.549 -0.122 ----- 0.662 -2.512 -0.308 RESID 86 (Y): -1.328 -0.274 ----- 2.427 -1.120 0.500 RESID 87 (A): -5.066 0.572 ----- -1.437 1.099 -0.634 RESID 88 (D): -0.719 -0.435 ----- -0.187 -1.218 -0.661 RESID 89 (K): -1.147 -0.255 ----- -0.468 0.302 -0.324 RESID 90 (L): -0.328 -0.008 ----- -0.973 -0.600 0.043 RESID 91 (L): 2.876 -0.274 ----- -0.771 0.174 -0.347 RESID 92 (I): -1.841 -0.607 ----- -0.293 0.318 -0.393 RESID 93 (A): -4.949 -0.132 ----- -0.599 -0.088 -1.132 RESID 94 (K): -2.676 0.203 ----- -1.590 -0.562 -0.751 RESID 95 (W): 2.920 0.238 ----- -1.679 -0.871 0.060 RESID 96 (R): -4.309 -0.138 ----- -0.881 -0.321 -0.551 RESID 97 (K): 3.578 0.362 ----- -2.784 1.311 0.401 RESID 98 (T): 6.963 -0.199 ----- 3.041 -0.091 0.120 RESID 99 (G): 3.645 ----- ----- -0.173 ----- 0.264 RESID 100 (Y): 0.055 -0.044 ----- 1.600 2.647 0.373 RESID 101 (E): -1.661 0.043 ----- 3.834 -0.937 1.334 RESID 102 (K): -5.634 -0.367 ----- -1.386 -0.044 0.419 RESID 103 (L): 2.667 -0.616 ----- 2.754 -0.626 -0.057 RESID 104 (C): 13.180 -0.467 ----- -0.363 4.104 -0.166 RESID 105 (C): 1.866 0.003 ----- 1.256 2.115 0.160 RESID 106 (L): -5.095 -0.123 ----- -0.529 -0.965 0.319 RESID 107 (R): 4.104 -0.320 ----- 2.085 0.023 -0.087 RESID 108 (C): 1.113 -0.634 ----- 6.571 3.747 0.111 RESID 109 (I): -5.792 0.248 ----- -0.558 -0.693 -0.350 RESID 110 (Q): 1.478 -0.325 ----- 1.142 -0.670 -0.878 RESID 111 (K): -1.218 -0.120 ----- 0.331 -0.723 -0.224 RESID 112 (N): 5.905 0.343 ----- -1.895 0.858 -0.131 RESID 113 (E): 2.608 -0.242 ----- 1.809 -0.614 0.381 RESID 114 (T): -5.834 -0.289 ----- 1.246 -0.845 -0.188 RESID 115 (N): 1.442 0.084 ----- -0.457 -0.991 -0.114 RESID 116 (N): -4.439 -0.265 ----- 1.339 0.145 0.025 RESID 117 (G): -1.149 ----- ----- 1.264 ----- 0.109 RESID 118 (S): -4.274 -0.110 ----- 0.301 -0.430 -0.649 RESID 119 (T): -6.187 -0.203 ----- 0.251 -0.999 -0.136 RESID 120 (C): 2.064 -0.533 ----- 4.166 1.221 -0.476 RESID 121 (I): 8.745 0.153 ----- 0.332 0.498 -0.237 RESID 122 (C): 6.333 0.396 ----- -0.207 4.729 1.846 RESID 123 (R): -1.775 -0.148 ----- -5.134 -2.590 -0.176 RESID 124 (V): 2.050 0.028 ----- -0.225 1.008 0.368 RESID 125 (P): ----- -0.276 ----- 0.920 -0.418 ----- RESID 126 (R): 8.644 -0.121 ----- 0.645 -0.074 0.662 RESID 127 (A): -2.425 0.051 ----- 0.237 0.453 0.768 RESID 128 (Q): -1.143 0.111 ----- 0.004 0.071 -1.011 RESID 129 (L): 0.079 -0.125 ----- 0.210 -0.050 -0.032 RESID 130 (E): 0.413 0.059 ----- -0.516 0.004 0.127 RESID 131 (E): 2.394 0.174 ----- -0.415 -0.103 0.129 RESID 132 (E): 0.407 -0.026 ----- -0.076 0.281 0.426 RESID 133 (A): -0.264 0.019 ----- 0.006 -0.105 0.371 RESID 134 (R): 0.770 0.114 ----- 0.686 0.427 0.330 RESID 135 (K): -0.888 -0.057 ----- 0.456 0.063 0.248 RESID 136 (K): -0.234 -0.092 ----- 1.410 0.886 0.266 RESID 137 (G): -0.160 ----- ----- 0.041 ----- 0.317 RESID 138 (T): -0.724 0.049 ----- -1.123 -0.069 -0.021 RESID 139 (Q): -1.043 -0.084 ----- -0.758 -0.018 -0.020 RESID 140 (V): 4.804 -0.629 ----- 2.361 -2.721 0.561 RESID 141 (S): ----- -0.215 ----- -0.318 0.308 ----- RESID 142 (F): -3.213 -0.454 ----- 0.841 -1.169 -0.888 RESID 143 (H): 8.211 -0.112 ----- 1.345 0.022 1.080 RESID 144 (Q): -0.718 -0.097 ----- 0.846 0.965 0.243 RESID 145 (C): 3.748 -0.029 ----- 0.982 3.658 0.052 RESID 146 (V): -5.353 0.024 ----- -0.916 0.518 -0.199 RESID 147 (H): 0.500 0.265 ----- 0.171 2.964 -1.168 RESID 148 (C): -0.071 0.034 ----- 2.447 2.737 0.126 RESID 149 (G): 4.590 ----- ----- 0.970 ----- -1.366 RESID 150 (C): 6.478 -0.596 ----- 4.181 0.667 1.122 RESID 151 (R): -2.273 0.538 ----- 0.945 1.135 -0.092 RESID 152 (G): 8.922 ----- ----- 0.119 ----- 2.174 RESID 153 (C): 7.465 0.038 ----- 1.340 3.440 0.759 RESID 154 (A): -0.522 -0.742 ----- 1.622 -2.315 0.274 RESID 155 (S): -1.227 -0.063 ----- 0.031 -0.143 0.559 RESID 156 (T): -3.711 0.260 ----- -3.000 0.949 -0.598 DATA CS_STAT_INFO N RMS: 3.464 ppm Count: 150 Average Difference: -0.476 +/- 3.443 ppm DATA CS_STAT_INFO HA RMS: 0.328 ppm Count: 163 Average Difference: 0.037 +/- 0.327 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.404 ppm Count: 156 Average Difference: -0.251 +/- 1.386 ppm DATA CS_STAT_INFO CB RMS: 1.218 ppm Count: 148 Average Difference: -0.174 +/- 1.209 ppm DATA CS_STAT_INFO HN RMS: 0.574 ppm Count: 150 Average Difference: -0.100 +/- 0.567 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 0 (G): CA 43.750 43.750 45.021 -1.271 RESID 1 (S): N 117.201 117.201 115.841 1.360 RESID 1 (S): HA 4.809 4.809 5.022 -0.213 RESID 1 (S): CA 56.525 56.525 56.711 -0.185 RESID 1 (S): CB 63.385 63.385 65.016 -1.631 RESID 1 (S): H 8.381 8.381 8.564 -0.183 RESID 2 (P): HA 4.468 4.468 4.563 -0.095 RESID 2 (P): CA 63.292 63.292 62.874 0.418 RESID 2 (P): CB 32.174 32.174 32.194 -0.020 RESID 3 (R): N 121.649 121.649 117.996 3.653 RESID 3 (R): HA 4.324 4.324 4.044 0.280 RESID 3 (R): CA 56.226 56.226 56.569 -0.343 RESID 3 (R): CB 30.732 30.732 29.844 0.888 RESID 3 (R): H 8.428 8.428 8.323 0.105 RESID 4 (I): N 122.500 122.500 120.324 2.176 RESID 4 (I): HA 4.181 4.181 4.392 -0.211 RESID 4 (I): CA 60.943 60.943 60.891 0.052 RESID 4 (I): CB 38.751 38.751 39.963 -1.212 RESID 4 (I): H 8.165 8.165 8.285 -0.120 RESID 5 (K): N 126.237 126.237 126.204 0.033 RESID 5 (K): HA 4.402 4.402 4.738 -0.336 RESID 5 (K): CA 56.422 56.422 55.468 0.954 RESID 5 (K): CB 33.130 33.130 34.377 -1.247 RESID 5 (K): H 8.500 8.500 8.338 0.162 RESID 6 (T): N 116.495 116.495 115.102 1.393 RESID 6 (T): HA 4.323 4.323 4.563 -0.240 RESID 6 (T): CA 61.918 61.918 61.747 0.171 RESID 6 (T): CB 69.963 69.963 68.679 1.284 RESID 6 (T): H 8.194 8.194 8.360 -0.166 RESID 7 (R): N 124.128 124.128 123.091 1.037 RESID 7 (R): HA 4.396 4.396 4.503 -0.107 RESID 7 (R): CA 56.128 56.128 55.810 0.318 RESID 7 (R): CB 30.953 30.953 32.416 -1.464 RESID 7 (R): H 8.458 8.458 8.307 0.151 RESID 8 (R): N 123.384 123.384 122.444 0.940 RESID 8 (R): HA 4.424 4.424 4.633 -0.209 RESID 8 (R): CA 56.011 56.011 55.727 0.284 RESID 8 (R): CB 31.058 31.058 30.315 0.743 RESID 8 (R): H 8.526 8.526 8.547 -0.021 RESID 9 (S): N 118.446 118.446 120.088 -1.642 RESID 9 (S): HA 4.473 4.473 4.578 -0.105 RESID 9 (S): CA 58.568 58.568 58.152 0.416 RESID 9 (S): CB 63.986 63.986 63.438 0.548 RESID 9 (S): H 8.450 8.450 8.592 -0.142 RESID 10 (K): N 124.117 124.117 122.493 1.624 RESID 10 (K): HA 4.673 4.673 4.117 0.556 RESID 10 (K): CA 54.412 54.412 56.695 -2.283 RESID 10 (K): CB 32.693 32.693 32.156 0.537 RESID 10 (K): H 8.426 8.426 8.363 0.063 RESID 11 (P): HA 4.360 4.360 4.339 0.021 RESID 11 (P): CA 62.861 62.861 62.910 -0.049 RESID 11 (P): CB 32.106 32.106 32.029 0.077 RESID 12 (A): N 124.420 124.420 120.432 3.988 RESID 12 (A): HA 2.889 2.889 2.784 0.105 RESID 12 (A): CA 49.735 49.735 50.895 -1.160 RESID 12 (A): CB 18.066 18.066 16.380 1.686 RESID 12 (A): H 7.890 7.890 7.814 0.076 RESID 13 (P): HA 4.207 4.207 4.449 -0.242 RESID 13 (P): CA 62.111 62.111 61.840 0.271 RESID 13 (P): CB 32.582 32.582 32.292 0.290 RESID 14 (D): N 119.535 119.535 120.003 -0.468 RESID 14 (D): HA 4.379 4.379 4.269 0.110 RESID 14 (D): CA 56.427 56.427 57.444 -1.017 RESID 14 (D): CB 41.177 41.177 39.828 1.349 RESID 14 (D): H 8.206 8.206 8.692 -0.486 RESID 15 (G): N 113.273 113.273 108.042 5.231 RESID 15 (G): CA 45.146 45.146 46.618 -1.472 RESID 15 (G): H 8.723 8.723 8.499 0.224 RESID 16 (F): N 123.113 123.113 122.590 0.523 RESID 16 (F): HA 4.125 4.125 4.252 -0.127 RESID 16 (F): CA 60.715 60.715 59.610 1.105 RESID 16 (F): CB 39.639 39.639 39.060 0.579 RESID 16 (F): H 8.127 8.127 8.303 -0.176 RESID 17 (E): N 115.695 115.695 119.323 -3.628 RESID 17 (E): HA 3.768 3.768 3.833 -0.065 RESID 17 (E): CA 59.234 59.234 59.517 -0.282 RESID 17 (E): CB 28.495 28.495 29.152 -0.657 RESID 17 (E): H 9.088 9.088 8.113 0.975 RESID 18 (K): N 115.887 115.887 117.595 -1.708 RESID 18 (K): HA 4.165 4.165 4.077 0.088 RESID 18 (K): CA 58.249 58.249 58.827 -0.578 RESID 18 (K): CB 32.725 32.725 32.802 -0.077 RESID 18 (K): H 7.285 7.285 7.755 -0.470 RESID 19 (I): N 110.277 110.277 111.233 -0.956 RESID 19 (I): HA 4.722 4.722 4.667 0.055 RESID 19 (I): CA 61.093 61.093 59.806 1.287 RESID 19 (I): CB 39.139 39.139 38.145 0.994 RESID 19 (I): H 7.031 7.031 7.482 -0.451 RESID 20 (K): N 124.540 124.540 122.581 1.959 RESID 20 (K): HA 3.603 3.603 3.753 -0.150 RESID 20 (K): CA 60.917 60.917 59.742 1.175 RESID 20 (K): CB 30.210 30.210 30.477 -0.267 RESID 20 (K): H 7.666 7.666 7.441 0.225 RESID 21 (P): HA 4.292 4.292 4.616 -0.324 RESID 21 (P): CA 66.990 66.990 65.249 1.741 RESID 21 (P): CB 30.779 30.779 31.554 -0.775 RESID 22 (T): N 114.917 114.917 115.032 -0.115 RESID 22 (T): HA 3.866 3.866 4.076 -0.210 RESID 22 (T): CA 66.575 66.575 66.573 0.002 RESID 22 (T): CB 68.731 68.731 68.201 0.530 RESID 22 (T): H 7.331 7.331 8.339 -1.008 RESID 23 (L): N 120.152 120.152 120.193 -0.041 RESID 23 (L): HA 4.397 4.397 4.064 0.333 RESID 23 (L): CA 58.740 58.740 57.771 0.969 RESID 23 (L): CB 40.489 40.489 41.932 -1.443 RESID 23 (L): H 7.991 7.991 7.683 0.308 RESID 24 (T): N 119.365 119.365 116.124 3.241 RESID 24 (T): HA 4.095 4.095 3.913 0.182 RESID 24 (T): CA 66.834 66.834 67.198 -0.364 RESID 24 (T): CB 68.614 68.614 68.315 0.299 RESID 24 (T): H 9.175 9.175 7.566 1.609 RESID 25 (D): N 122.865 122.865 121.409 1.456 RESID 25 (D): HA 4.483 4.483 4.372 0.111 RESID 25 (D): CA 58.158 58.158 57.366 0.792 RESID 25 (D): CB 40.329 40.329 40.470 -0.141 RESID 25 (D): H 7.714 7.714 7.676 0.038 RESID 26 (F): N 116.182 116.182 118.648 -2.466 RESID 26 (F): HA 4.457 4.457 4.070 0.387 RESID 26 (F): CA 62.531 62.531 62.198 0.333 RESID 26 (F): CB 39.468 39.468 38.733 0.735 RESID 26 (F): H 7.816 7.816 7.967 -0.151 RESID 27 (E): N 120.107 120.107 119.095 1.012 RESID 27 (E): HA 4.113 4.113 4.022 0.091 RESID 27 (E): CA 59.852 59.852 60.000 -0.148 RESID 27 (E): CB 29.692 29.692 29.196 0.496 RESID 27 (E): H 8.068 8.068 8.018 0.050 RESID 28 (I): N 121.494 121.494 120.017 1.477 RESID 28 (I): HA 3.718 3.718 3.747 -0.029 RESID 28 (I): CA 65.002 65.002 65.103 -0.101 RESID 28 (I): CB 38.023 38.023 37.859 0.164 RESID 28 (I): H 8.531 8.531 7.346 1.185 RESID 29 (Q): N 118.941 118.941 119.930 -0.989 RESID 29 (Q): HA 4.180 4.180 4.051 0.129 RESID 29 (Q): CA 59.507 59.507 58.962 0.545 RESID 29 (Q): CB 29.783 29.783 28.767 1.016 RESID 29 (Q): H 8.117 8.117 7.585 0.532 RESID 30 (L): N 121.724 121.724 121.079 0.645 RESID 30 (L): HA 4.032 4.032 4.070 -0.038 RESID 30 (L): CA 58.333 58.333 57.979 0.354 RESID 30 (L): CB 42.339 42.339 41.852 0.487 RESID 30 (L): H 8.677 8.677 8.824 -0.147 RESID 31 (R): N 120.629 120.629 119.180 1.449 RESID 31 (R): HA 4.105 4.105 3.964 0.141 RESID 31 (R): CA 59.340 59.340 60.206 -0.866 RESID 31 (R): CB 30.044 30.044 29.674 0.370 RESID 31 (R): H 8.227 8.227 8.578 -0.351 RESID 32 (D): N 120.233 120.233 120.049 0.184 RESID 32 (D): HA 4.484 4.484 4.380 0.104 RESID 32 (D): CA 57.199 57.199 57.522 -0.323 RESID 32 (D): CB 40.202 40.202 40.545 -0.343 RESID 32 (D): H 8.407 8.407 7.676 0.731 RESID 33 (A): N 121.939 121.939 122.529 -0.590 RESID 33 (A): HA 4.321 4.321 3.895 0.426 RESID 33 (A): CA 54.207 54.207 55.105 -0.898 RESID 33 (A): CB 18.738 18.738 18.352 0.386 RESID 33 (A): H 8.057 8.057 7.515 0.542 RESID 34 (Q): N 114.736 114.736 117.631 -2.895 RESID 34 (Q): HA 4.248 4.248 4.037 0.211 RESID 34 (Q): CA 56.567 56.567 58.908 -2.341 RESID 34 (Q): CB 29.743 29.743 28.773 0.970 RESID 34 (Q): H 7.746 7.746 8.637 -0.891 RESID 35 (K): N 120.534 120.534 118.669 1.865 RESID 35 (K): HA 4.232 4.232 4.158 0.074 RESID 35 (K): CA 57.427 57.427 58.476 -1.049 RESID 35 (K): CB 32.887 32.887 32.253 0.634 RESID 35 (K): H 7.570 7.570 8.153 -0.583 RESID 36 (D): N 120.943 120.943 120.594 0.349 RESID 36 (D): HA 4.595 4.595 4.385 0.210 RESID 36 (D): CA 54.983 54.983 57.276 -2.293 RESID 36 (D): CB 41.129 41.129 40.916 0.213 RESID 36 (D): H 8.375 8.375 8.312 0.063 RESID 37 (K): N 122.598 122.598 119.086 3.512 RESID 37 (K): HA 4.365 4.365 4.088 0.277 RESID 37 (K): CA 56.725 56.725 58.682 -1.957 RESID 37 (K): CB 32.823 32.823 32.657 0.167 RESID 37 (K): H 8.446 8.446 7.516 0.930 RESID 38 (S): N 115.849 115.849 113.033 2.816 RESID 38 (S): HA 4.423 4.423 4.598 -0.175 RESID 38 (S): CA 59.193 59.193 57.853 1.340 RESID 38 (S): CB 63.744 63.744 63.555 0.189 RESID 38 (S): H 8.392 8.392 7.668 0.724 RESID 39 (S): N 117.258 117.258 116.479 0.779 RESID 39 (S): HA 4.445 4.445 4.655 -0.210 RESID 39 (S): CA 58.933 58.933 60.192 -1.259 RESID 39 (S): CB 63.711 63.711 64.235 -0.524 RESID 39 (S): H 8.283 8.283 7.970 0.313 RESID 40 (K): N 122.427 122.427 120.814 1.613 RESID 40 (K): HA 4.321 4.321 4.481 -0.160 RESID 40 (K): CA 56.847 56.847 56.009 0.838 RESID 40 (K): CB 32.764 32.764 33.888 -1.124 RESID 40 (K): H 8.263 8.263 7.696 0.567 RESID 41 (L): N 121.281 121.281 119.255 2.026 RESID 41 (L): HA 4.308 4.308 3.953 0.355 RESID 41 (L): CA 55.335 55.335 54.959 0.376 RESID 41 (L): CB 42.212 42.212 40.962 1.250 RESID 41 (L): H 8.068 8.068 8.397 -0.329 RESID 42 (A): N 123.964 123.964 122.479 1.485 RESID 42 (A): HA 4.274 4.274 4.320 -0.046 RESID 42 (A): CA 52.851 52.851 52.529 0.322 RESID 42 (A): CB 19.135 19.135 19.614 -0.479 RESID 42 (A): H 8.111 8.111 8.289 -0.178 RESID 43 (A): N 122.146 122.146 122.448 -0.302 RESID 43 (A): HA 4.297 4.297 4.397 -0.100 RESID 43 (A): CA 52.727 52.727 51.430 1.297 RESID 43 (A): CB 19.318 19.318 20.335 -1.018 RESID 43 (A): H 8.101 8.101 7.873 0.228 RESID 44 (K): N 119.454 119.454 121.427 -1.973 RESID 44 (K): HA 4.349 4.349 4.001 0.348 RESID 44 (K): CA 56.267 56.267 56.975 -0.708 RESID 44 (K): CB 32.825 32.825 31.020 1.805 RESID 44 (K): H 8.198 8.198 8.789 -0.591 RESID 45 (S): N 116.660 116.660 112.438 4.222 RESID 45 (S): HA 4.368 4.368 4.502 -0.134 RESID 45 (S): CA 58.477 58.477 58.539 -0.062 RESID 45 (S): CB 64.063 64.063 64.577 -0.514 RESID 45 (S): H 8.251 8.251 8.207 0.044 RESID 46 (N): N 120.516 120.516 120.013 0.503 RESID 46 (N): HA 4.361 4.361 4.209 0.152 RESID 46 (N): CA 54.657 54.657 56.047 -1.390 RESID 46 (N): CB 37.649 37.649 37.753 -0.104 RESID 46 (N): H 8.498 8.498 8.566 -0.068 RESID 47 (E): N 117.964 117.964 117.957 0.007 RESID 47 (E): HA 3.350 3.350 3.061 0.289 RESID 47 (E): CA 59.213 59.213 59.156 0.057 RESID 47 (E): CB 28.998 28.998 28.979 0.019 RESID 47 (E): H 8.016 8.016 8.268 -0.252 RESID 48 (Q): N 119.468 119.468 119.288 0.180 RESID 48 (Q): HA 4.250 4.250 4.077 0.173 RESID 48 (Q): CA 58.529 58.529 58.231 0.298 RESID 48 (Q): CB 28.902 28.902 27.879 1.023 RESID 48 (Q): H 7.892 7.892 7.348 0.544 RESID 49 (L): N 120.145 120.145 119.964 0.181 RESID 49 (L): HA 4.232 4.232 3.969 0.263 RESID 49 (L): CA 57.479 57.479 57.585 -0.106 RESID 49 (L): CB 41.391 41.391 41.685 -0.294 RESID 49 (L): H 7.699 7.699 7.511 0.188 RESID 50 (W): N 119.596 119.596 117.703 1.893 RESID 50 (W): HA 4.520 4.520 4.493 0.027 RESID 50 (W): CA 58.353 58.353 57.091 1.262 RESID 50 (W): CB 28.880 28.880 28.016 0.864 RESID 50 (W): H 8.385 8.385 7.577 0.808 RESID 51 (E): N 119.362 119.362 119.562 -0.200 RESID 51 (E): HA 4.145 4.145 4.155 -0.010 RESID 51 (E): CA 60.035 60.035 59.560 0.475 RESID 51 (E): CB 29.675 29.675 29.224 0.451 RESID 51 (E): H 8.223 8.223 7.757 0.466 RESID 52 (I): N 119.018 119.018 119.383 -0.365 RESID 52 (I): HA 3.673 3.673 3.727 -0.054 RESID 52 (I): CA 65.511 65.511 65.229 0.282 RESID 52 (I): CB 38.532 38.532 38.013 0.519 RESID 52 (I): H 7.801 7.801 7.730 0.071 RESID 53 (M): N 118.133 118.133 117.315 0.818 RESID 53 (M): HA 4.452 4.452 4.118 0.334 RESID 53 (M): CA 58.216 58.216 58.638 -0.422 RESID 53 (M): CB 31.838 31.838 31.939 -0.101 RESID 53 (M): H 8.411 8.411 7.565 0.846 RESID 54 (Q): N 120.855 120.855 119.258 1.597 RESID 54 (Q): HA 4.333 4.333 4.007 0.326 RESID 54 (Q): CA 59.004 59.004 58.316 0.689 RESID 54 (Q): CB 27.824 27.824 28.953 -1.129 RESID 54 (Q): H 8.860 8.860 8.453 0.407 RESID 55 (L): N 122.788 122.788 119.900 2.888 RESID 55 (L): HA 4.302 4.302 4.155 0.147 RESID 55 (L): CA 58.685 58.685 58.225 0.460 RESID 55 (L): CB 42.695 42.695 41.984 0.711 RESID 55 (L): H 8.298 8.298 8.114 0.184 RESID 56 (H): N 118.426 118.426 117.807 0.619 RESID 56 (H): HA 4.317 4.317 4.187 0.130 RESID 56 (H): CA 60.732 60.732 60.598 0.134 RESID 56 (H): CB 30.530 30.530 29.737 0.793 RESID 56 (H): H 8.416 8.416 7.817 0.599 RESID 57 (H): N 121.197 121.197 119.610 1.587 RESID 57 (H): HA 4.318 4.318 4.560 -0.242 RESID 57 (H): CA 60.739 60.739 58.797 1.942 RESID 57 (H): CB 28.726 28.726 30.129 -1.403 RESID 57 (H): H 8.608 8.608 8.286 0.322 RESID 58 (Q): N 118.739 118.739 118.673 0.066 RESID 58 (Q): HA 4.202 4.202 4.209 -0.007 RESID 58 (Q): CA 59.507 59.507 59.238 0.269 RESID 58 (Q): CB 29.111 29.111 28.489 0.622 RESID 58 (Q): H 9.206 9.206 8.352 0.854 RESID 59 (R): N 122.498 122.498 120.275 2.223 RESID 59 (R): HA 3.437 3.437 3.698 -0.261 RESID 59 (R): CA 60.361 60.361 59.766 0.595 RESID 59 (R): H 8.623 8.623 8.196 0.427 RESID 60 (S): N 114.930 114.930 115.325 -0.395 RESID 60 (S): HA 4.515 4.515 4.275 0.240 RESID 60 (S): CA 64.832 64.832 61.734 3.098 RESID 60 (S): CB 63.583 63.583 63.329 0.254 RESID 60 (S): H 7.993 7.993 8.682 -0.689 RESID 61 (R): N 124.417 124.417 122.498 1.919 RESID 61 (R): HA 4.204 4.204 4.175 0.029 RESID 61 (R): CA 58.852 58.852 59.733 -0.881 RESID 61 (R): CB 29.077 29.077 30.235 -1.158 RESID 61 (R): H 9.569 9.569 8.851 0.718 RESID 62 (Y): N 124.484 124.484 121.102 3.382 RESID 62 (Y): HA 4.676 4.676 4.274 0.402 RESID 62 (Y): CA 61.006 61.006 61.980 -0.974 RESID 62 (Y): CB 38.392 38.392 38.669 -0.277 RESID 62 (Y): H 8.622 8.622 8.319 0.302 RESID 63 (I): N 119.789 119.789 119.078 0.711 RESID 63 (I): HA 3.492 3.492 3.768 -0.276 RESID 63 (I): CA 65.693 65.693 65.577 0.116 RESID 63 (I): CB 38.023 38.023 38.297 -0.274 RESID 63 (I): H 7.588 7.588 8.255 -0.667 RESID 64 (Y): N 120.485 120.485 120.995 -0.510 RESID 64 (Y): HA 4.577 4.577 4.318 0.259 RESID 64 (Y): CA 61.759 61.759 62.093 -0.334 RESID 64 (Y): CB 39.772 39.772 38.480 1.292 RESID 64 (Y): H 9.166 9.166 9.236 -0.070 RESID 65 (T): N 117.072 117.072 116.324 0.748 RESID 65 (T): HA 3.562 3.562 3.927 -0.365 RESID 65 (T): CA 67.016 67.016 67.245 -0.229 RESID 65 (T): CB 68.711 68.711 69.036 -0.325 RESID 65 (T): H 8.987 8.987 8.670 0.317 RESID 66 (L): N 122.107 122.107 121.069 1.038 RESID 66 (L): HA 3.782 3.782 4.241 -0.459 RESID 66 (L): CA 58.476 58.476 57.958 0.518 RESID 66 (L): CB 43.183 43.183 40.889 2.294 RESID 66 (L): H 8.286 8.286 7.691 0.595 RESID 67 (Y): N 115.264 115.264 119.537 -4.273 RESID 67 (Y): HA 4.344 4.344 4.107 0.237 RESID 67 (Y): CA 60.830 60.830 61.657 -0.827 RESID 67 (Y): CB 40.376 40.376 39.473 0.903 RESID 67 (Y): H 7.983 7.983 8.436 -0.453 RESID 68 (Y): N 113.945 113.945 116.715 -2.770 RESID 68 (Y): HA 3.699 3.699 4.260 -0.561 RESID 68 (Y): CA 62.030 62.030 60.779 1.251 RESID 68 (Y): CB 38.046 38.046 39.030 -0.984 RESID 68 (Y): H 8.297 8.297 7.774 0.523 RESID 69 (K): N 114.346 114.346 118.744 -4.398 RESID 69 (K): HA 4.564 4.564 4.301 0.263 RESID 69 (K): CA 56.821 56.821 56.900 -0.079 RESID 69 (K): CB 31.980 31.980 33.249 -1.269 RESID 69 (K): H 7.084 7.084 7.506 -0.422 RESID 70 (R): N 114.676 114.676 119.417 -4.741 RESID 70 (R): HA 4.251 4.251 4.107 0.144 RESID 70 (R): CA 56.314 56.314 57.404 -1.090 RESID 70 (R): CB 31.128 31.128 30.680 0.448 RESID 70 (R): H 8.178 8.178 8.012 0.166 RESID 71 (K): N 115.371 115.371 115.374 -0.003 RESID 71 (K): HA 4.036 4.036 3.784 0.252 RESID 71 (K): CA 57.121 57.121 57.141 -0.020 RESID 71 (K): CB 28.897 28.897 30.305 -1.408 RESID 71 (K): H 6.843 6.843 7.858 -1.015 RESID 72 (A): N 117.701 117.701 121.448 -3.747 RESID 72 (A): HA 4.395 4.395 4.451 -0.056 RESID 72 (A): CA 52.597 52.597 51.785 0.812 RESID 72 (A): CB 21.560 21.560 19.835 1.725 RESID 72 (A): H 8.560 8.560 7.694 0.866 RESID 73 (I): N 107.605 107.605 116.863 -9.258 RESID 73 (I): CB 42.724 42.724 41.202 1.522 RESID 73 (I): H 7.074 7.074 7.409 -0.335 RESID 74 (S): N 118.425 118.425 117.671 0.754 RESID 74 (S): HA 4.484 4.484 4.900 -0.416 RESID 74 (S): CA 57.082 57.082 56.215 0.867 RESID 74 (S): CB 65.396 65.396 64.592 0.804 RESID 74 (S): H 8.797 8.797 8.484 0.313 RESID 75 (K): N 121.891 121.891 125.425 -3.534 RESID 75 (K): HA 3.851 3.851 4.200 -0.349 RESID 75 (K): CA 59.624 59.624 60.139 -0.515 RESID 75 (K): CB 32.368 32.368 32.614 -0.246 RESID 75 (K): H 9.024 9.024 9.112 -0.088 RESID 76 (D): N 115.908 115.908 119.356 -3.448 RESID 76 (D): HA 4.423 4.423 4.414 0.009 RESID 76 (D): CA 57.362 57.362 57.768 -0.406 RESID 76 (D): CB 40.391 40.391 40.341 0.050 RESID 76 (D): H 8.161 8.161 8.308 -0.147 RESID 77 (L): N 121.705 121.705 121.213 0.492 RESID 77 (L): HA 4.180 4.180 4.109 0.071 RESID 77 (L): CA 57.818 57.818 57.812 0.006 RESID 77 (L): H 8.345 8.345 7.699 0.646 RESID 78 (Y): N 121.511 121.511 119.899 1.612 RESID 78 (Y): HA 3.789 3.789 4.014 -0.225 RESID 78 (Y): CA 62.857 62.857 60.556 2.301 RESID 78 (Y): CB 38.369 38.369 37.787 0.582 RESID 78 (Y): H 8.598 8.598 8.726 -0.128 RESID 79 (D): N 117.189 117.189 119.715 -2.526 RESID 79 (D): HA 4.066 4.066 4.022 0.044 RESID 79 (D): CA 57.219 57.219 57.401 -0.182 RESID 79 (D): CB 40.003 40.003 40.651 -0.648 RESID 79 (D): H 9.106 9.106 8.653 0.453 RESID 80 (W): N 123.400 123.400 121.686 1.714 RESID 80 (W): HA 4.160 4.160 4.143 0.017 RESID 80 (W): CA 62.368 62.368 61.428 0.939 RESID 80 (W): CB 29.969 29.969 29.407 0.562 RESID 80 (W): H 7.931 7.931 8.462 -0.531 RESID 81 (L): N 119.674 119.674 119.058 0.616 RESID 81 (L): HA 3.971 3.971 2.684 1.287 RESID 81 (L): CA 58.294 58.294 57.713 0.581 RESID 81 (L): CB 41.818 41.818 41.544 0.274 RESID 81 (L): H 8.814 8.814 7.980 0.834 RESID 82 (I): N 118.746 118.746 119.024 -0.278 RESID 82 (I): HA 3.861 3.861 3.725 0.136 RESID 82 (I): CA 62.734 62.734 64.985 -2.251 RESID 82 (I): CB 36.236 36.236 37.815 -1.579 RESID 82 (I): H 7.886 7.886 7.614 0.272 RESID 83 (K): N 124.819 124.819 119.512 5.307 RESID 83 (K): HA 3.911 3.911 4.087 -0.176 RESID 83 (K): CA 59.643 59.643 58.023 1.620 RESID 83 (K): CB 32.027 32.027 32.639 -0.612 RESID 83 (K): H 8.224 8.224 7.912 0.312 RESID 84 (E): N 115.404 115.404 118.000 -2.596 RESID 84 (E): HA 3.841 3.841 4.330 -0.489 RESID 84 (E): CA 55.582 55.582 54.505 1.077 RESID 84 (E): CB 29.459 29.459 29.138 0.321 RESID 84 (E): H 8.138 8.138 7.234 0.904 RESID 85 (K): N 111.563 111.563 118.919 -7.356 RESID 85 (K): HA 3.820 3.820 4.058 -0.238 RESID 85 (K): CA 57.890 57.890 57.246 0.644 RESID 85 (K): CB 28.005 28.005 31.109 -3.104 RESID 85 (K): H 7.719 7.719 7.729 -0.010 RESID 86 (Y): N 116.916 116.916 120.687 -3.771 RESID 86 (Y): HA 4.137 4.137 4.443 -0.306 RESID 86 (Y): CA 61.228 61.228 58.842 2.386 RESID 86 (Y): CB 39.535 39.535 39.917 -0.382 RESID 86 (Y): H 8.521 8.521 8.274 0.247 RESID 87 (A): N 113.715 113.715 119.112 -5.397 RESID 87 (A): HA 4.738 4.738 4.274 0.464 RESID 87 (A): CA 49.121 49.121 50.472 -1.351 RESID 87 (A): CB 23.295 23.295 21.539 1.756 RESID 87 (A): H 6.959 6.959 7.827 -0.868 RESID 88 (D): N 119.344 119.344 119.551 -0.207 RESID 88 (D): HA 4.544 4.544 4.931 -0.387 RESID 88 (D): CA 52.714 52.714 53.325 -0.611 RESID 88 (D): CB 41.845 41.845 42.151 -0.305 RESID 88 (D): H 7.870 7.870 8.750 -0.880 RESID 89 (K): N 125.312 125.312 126.087 -0.775 RESID 89 (K): HA 3.834 3.834 4.070 -0.236 RESID 89 (K): CA 59.409 59.409 59.763 -0.353 RESID 89 (K): CB 32.848 32.848 32.544 0.304 RESID 89 (K): H 8.467 8.467 8.739 -0.272 RESID 90 (L): N 119.899 119.899 120.431 -0.532 RESID 90 (L): HA 4.023 4.023 4.000 0.023 RESID 90 (L): CA 57.049 57.049 57.824 -0.775 RESID 90 (L): CB 41.099 41.099 41.595 -0.496 RESID 90 (L): H 8.076 8.076 7.839 0.237 RESID 91 (L): N 123.148 123.148 120.279 2.869 RESID 91 (L): HA 3.498 3.498 3.692 -0.194 RESID 91 (L): CA 56.971 56.971 57.712 -0.741 RESID 91 (L): CB 41.823 41.823 41.554 0.269 RESID 91 (L): H 7.120 7.120 7.907 -0.787 RESID 92 (I): N 116.780 116.780 118.590 -1.810 RESID 92 (I): HA 3.265 3.265 3.569 -0.304 RESID 92 (I): CA 65.178 65.178 65.289 -0.111 RESID 92 (I): CB 38.209 38.209 37.413 0.796 RESID 92 (I): H 7.384 7.384 7.919 -0.535 RESID 93 (A): N 117.061 117.061 122.268 -5.207 RESID 93 (A): HA 3.930 3.930 3.939 -0.009 RESID 93 (A): CA 54.839 54.839 55.480 -0.640 RESID 93 (A): CB 18.125 18.125 18.038 0.087 RESID 93 (A): H 7.437 7.437 8.402 -0.965 RESID 94 (K): N 116.036 116.036 118.629 -2.593 RESID 94 (K): HA 3.803 3.803 3.529 0.274 RESID 94 (K): CA 56.945 56.945 58.371 -1.426 RESID 94 (K): CB 31.047 31.047 31.521 -0.474 RESID 94 (K): H 7.012 7.012 7.309 -0.297 RESID 95 (W): N 118.700 118.700 116.946 1.754 RESID 95 (W): HA 4.814 4.814 4.484 0.330 RESID 95 (W): CA 57.136 57.136 59.307 -2.171 RESID 95 (W): CB 28.171 28.171 28.883 -0.712 RESID 95 (W): H 7.611 7.611 7.379 0.232 RESID 96 (R): N 113.031 113.031 116.335 -3.304 RESID 96 (R): HA 4.233 4.233 4.224 0.009 RESID 96 (R): CA 56.234 56.234 58.206 -1.972 RESID 96 (R): CB 30.245 30.245 30.629 -0.384 RESID 96 (R): H 7.066 7.066 7.539 -0.473 RESID 97 (K): N 123.252 123.252 118.952 4.300 RESID 97 (K): HA 4.634 4.634 4.262 0.372 RESID 97 (K): CA 54.937 54.937 57.064 -2.127 RESID 97 (K): CB 34.166 34.166 32.771 1.395 RESID 97 (K): H 8.467 8.467 7.980 0.487 RESID 98 (T): N 119.993 119.993 115.048 4.945 RESID 98 (T): HA 4.224 4.224 4.445 -0.221 RESID 98 (T): CA 64.670 64.670 62.522 2.148 RESID 98 (T): CB 69.200 69.200 69.281 -0.081 RESID 98 (T): H 8.329 8.329 8.266 0.063 RESID 99 (G): N 116.645 116.645 113.320 3.325 RESID 99 (G): CA 45.047 45.047 44.745 0.302 RESID 99 (G): H 9.273 9.273 8.731 0.542 RESID 100 (Y): N 120.784 120.784 119.990 0.794 RESID 100 (Y): HA 4.704 4.704 4.776 -0.072 RESID 100 (Y): CA 57.697 57.697 56.751 0.946 RESID 100 (Y): CB 39.413 39.413 37.526 1.887 RESID 100 (Y): H 8.457 8.457 7.925 0.532 RESID 101 (E): N 119.482 119.482 121.356 -1.874 RESID 101 (E): HA 4.601 4.601 4.521 0.080 RESID 101 (E): CA 61.207 61.207 57.689 3.518 RESID 101 (E): CB 29.648 29.648 30.569 -0.921 RESID 101 (E): H 9.836 9.836 8.767 1.069 RESID 102 (K): N 115.179 115.179 120.470 -5.291 RESID 102 (K): HA 4.295 4.295 4.616 -0.321 RESID 102 (K): CA 54.207 54.207 55.523 -1.317 RESID 102 (K): CB 32.489 32.489 32.558 -0.069 RESID 102 (K): H 8.291 8.291 8.401 -0.110 RESID 103 (L): N 119.637 119.637 117.902 1.735 RESID 103 (L): HA 4.385 4.385 4.965 -0.580 RESID 103 (L): CA 56.549 56.549 53.870 2.679 RESID 103 (L): CB 43.864 43.864 44.881 -1.017 RESID 103 (L): H 7.642 7.642 7.857 -0.215 RESID 104 (C): N 129.651 129.651 115.693 13.958 RESID 104 (C): HA 4.498 4.498 5.172 -0.674 RESID 104 (C): CA 58.076 58.076 58.550 -0.474 RESID 104 (C): CB 32.301 32.301 28.374 3.927 RESID 104 (C): H 8.638 8.638 8.825 -0.187 RESID 105 (C): N 120.206 120.206 118.407 1.799 RESID 105 (C): HA 4.806 4.806 4.802 0.004 RESID 105 (C): CA 58.271 58.271 56.952 1.319 RESID 105 (C): CB 32.062 32.062 30.160 1.901 RESID 105 (C): H 8.158 8.158 8.051 0.107 RESID 106 (L): N 115.513 115.513 121.092 -5.579 RESID 106 (L): HA 4.054 4.054 4.260 -0.206 RESID 106 (L): CA 56.110 56.110 56.618 -0.508 RESID 106 (L): CB 41.227 41.227 42.459 -1.232 RESID 106 (L): H 8.466 8.466 8.306 0.160 RESID 107 (R): N 122.711 122.711 118.754 3.957 RESID 107 (R): HA 3.993 3.993 4.273 -0.280 RESID 107 (R): CA 58.311 58.311 56.711 1.600 RESID 107 (R): CB 28.965 28.965 29.642 -0.677 RESID 107 (R): H 8.131 8.131 8.022 0.109 RESID 108 (C): N 119.055 119.055 117.943 1.112 RESID 108 (C): HA 4.101 4.101 4.723 -0.622 RESID 108 (C): CA 63.936 63.936 58.102 5.834 RESID 108 (C): CB 30.934 30.934 26.695 4.239 RESID 108 (C): H 8.010 8.010 8.269 -0.259 RESID 109 (I): N 107.315 107.315 113.469 -6.154 RESID 109 (I): HA 4.684 4.684 4.463 0.221 RESID 109 (I): CA 60.483 60.483 61.000 -0.517 RESID 109 (I): CB 38.320 38.320 38.845 -0.525 RESID 109 (I): H 7.105 7.105 7.497 -0.392 RESID 110 (Q): N 122.468 122.468 119.946 2.522 RESID 110 (Q): HA 4.268 4.268 4.647 -0.379 RESID 110 (Q): CA 55.981 55.981 54.718 1.263 RESID 110 (Q): CB 29.656 29.656 33.134 -3.478 RESID 110 (Q): H 7.156 7.156 8.017 -0.861 RESID 111 (K): N 124.650 124.650 119.510 5.140 RESID 111 (K): HA 4.246 4.246 4.840 -0.594 RESID 111 (K): CA 56.546 56.546 54.354 2.192 RESID 111 (K): CB 32.846 32.846 34.706 -1.860 RESID 111 (K): H 8.522 8.522 8.374 0.148 RESID 112 (N): N 120.972 120.972 118.203 2.769 RESID 112 (N): HA 4.778 4.778 5.038 -0.260 RESID 112 (N): CA 52.902 52.902 52.310 0.592 RESID 112 (N): CB 39.328 39.328 40.574 -1.246 RESID 112 (N): H 8.360 8.360 8.500 -0.140 RESID 113 (E): N 121.710 121.710 119.609 2.101 RESID 113 (E): HA 4.248 4.248 4.590 -0.342 RESID 113 (E): CA 58.611 58.611 55.640 2.971 RESID 113 (E): CB 29.590 29.590 31.793 -2.203 RESID 113 (E): H 9.023 9.023 8.598 0.425 RESID 114 (T): N 112.186 112.186 117.698 -5.512 RESID 114 (T): HA 4.321 4.321 3.876 0.445 RESID 114 (T): CA 63.161 63.161 64.461 -1.300 RESID 114 (T): CB 69.481 69.481 68.039 1.442 RESID 114 (T): H 8.112 8.112 8.756 -0.644 RESID 115 (N): N 119.112 119.112 120.019 -0.907 RESID 115 (N): HA 4.829 4.829 4.835 -0.006 RESID 115 (N): CA 53.110 53.110 52.920 0.190 RESID 115 (N): CB 38.659 38.659 40.391 -1.732 RESID 115 (N): H 8.047 8.047 8.419 -0.372 RESID 116 (N): N 117.175 117.175 116.584 0.591 RESID 116 (N): HA 4.615 4.615 4.398 0.217 RESID 116 (N): CA 53.965 53.965 53.687 0.278 RESID 116 (N): CB 38.173 38.173 38.043 0.130 RESID 116 (N): H 8.364 8.364 8.633 -0.269 RESID 117 (G): N 107.294 107.294 106.596 0.698 RESID 117 (G): CA 45.882 45.882 44.865 1.017 RESID 117 (G): H 8.264 8.264 8.087 0.177 RESID 118 (S): N 115.475 115.475 119.648 -4.173 RESID 118 (S): HA 4.586 4.586 4.666 -0.080 RESID 118 (S): CA 57.974 57.974 58.341 -0.367 RESID 118 (S): CB 64.479 64.479 64.830 -0.351 RESID 118 (S): H 7.905 7.905 8.461 -0.556 RESID 119 (T): N 111.360 111.360 116.471 -5.111 RESID 119 (T): HA 4.450 4.450 4.783 -0.333 RESID 119 (T): CA 61.215 61.215 60.759 0.456 RESID 119 (T): CB 70.569 70.569 71.728 -1.159 RESID 119 (T): H 8.044 8.044 7.805 0.239 RESID 120 (C): N 122.708 122.708 121.211 1.497 RESID 120 (C): HA 4.255 4.255 4.753 -0.498 RESID 120 (C): CA 61.469 61.469 57.562 3.906 RESID 120 (C): CB 30.892 30.892 29.225 1.667 RESID 120 (C): H 8.045 8.045 8.552 -0.507 RESID 121 (I): N 132.463 132.463 123.767 8.696 RESID 121 (I): HA 4.025 4.025 3.825 0.200 RESID 121 (I): CA 63.353 63.353 63.113 0.240 RESID 121 (I): CB 38.222 38.222 37.642 0.580 RESID 121 (I): H 8.237 8.237 8.383 -0.146 RESID 122 (C): N 123.931 123.931 117.977 5.954 RESID 122 (C): HA 4.233 4.233 4.144 0.089 RESID 122 (C): CA 60.230 60.230 60.328 -0.098 RESID 122 (C): CB 30.602 30.602 25.877 4.725 RESID 122 (C): H 9.355 9.355 7.563 1.792 RESID 123 (R): N 119.561 119.561 121.198 -1.637 RESID 123 (R): HA 4.150 4.150 4.308 -0.158 RESID 123 (R): CA 53.177 53.177 57.633 -4.457 RESID 123 (R): CB 27.961 27.961 30.147 -2.186 RESID 123 (R): H 7.677 7.677 7.556 0.121 RESID 124 (V): N 122.794 122.794 121.609 1.185 RESID 124 (V): HA 4.081 4.081 4.477 -0.396 RESID 124 (V): CA 60.647 60.647 60.612 0.035 RESID 124 (V): CB 32.857 32.857 31.542 1.315 RESID 124 (V): H 7.578 7.578 7.569 0.009 RESID 125 (P): HA 4.263 4.263 4.531 -0.268 RESID 125 (P): CA 63.268 63.268 62.276 0.992 RESID 125 (P): CB 32.379 32.379 32.806 -0.427 RESID 126 (R): N 128.350 128.350 120.831 7.519 RESID 126 (R): HA 3.912 3.912 4.023 -0.111 RESID 126 (R): CA 59.653 59.653 59.097 0.556 RESID 126 (R): CB 29.339 29.339 29.446 -0.107 RESID 126 (R): H 9.534 9.534 8.721 0.813 RESID 127 (A): N 119.169 119.169 122.130 -2.961 RESID 127 (A): HA 4.192 4.192 4.049 0.143 RESID 127 (A): CA 55.227 55.227 55.159 0.068 RESID 127 (A): CB 18.363 18.363 17.876 0.487 RESID 127 (A): H 9.263 9.263 8.542 0.721 RESID 128 (Q): N 117.345 117.345 118.280 -0.935 RESID 128 (Q): HA 4.209 4.209 4.163 0.046 RESID 128 (Q): CA 58.506 58.506 58.525 -0.019 RESID 128 (Q): CB 28.220 28.220 28.121 0.099 RESID 128 (Q): H 7.448 7.448 8.434 -0.986 RESID 129 (L): N 120.561 120.561 120.548 0.013 RESID 129 (L): HA 4.088 4.088 3.948 0.140 RESID 129 (L): CA 57.952 57.952 58.063 -0.111 RESID 129 (L): CB 41.817 41.817 41.836 -0.019 RESID 129 (L): H 7.622 7.622 7.549 0.073 RESID 130 (E): N 119.122 119.122 118.751 0.371 RESID 130 (E): HA 3.956 3.956 3.991 -0.035 RESID 130 (E): CA 59.353 59.353 59.828 -0.475 RESID 130 (E): CB 29.337 29.337 29.362 -0.025 RESID 130 (E): H 8.656 8.656 8.642 0.014 RESID 131 (E): N 121.469 121.469 119.868 1.601 RESID 131 (E): HA 4.163 4.163 4.041 0.122 RESID 131 (E): CA 59.288 59.288 59.484 -0.196 RESID 131 (E): CB 29.422 29.422 29.509 -0.087 RESID 131 (E): H 7.922 7.922 8.018 -0.096 RESID 132 (E): N 119.241 119.241 118.907 0.334 RESID 132 (E): HA 3.998 3.998 4.014 -0.016 RESID 132 (E): CA 59.327 59.327 59.316 0.011 RESID 132 (E): CB 29.421 29.421 29.508 -0.087 RESID 132 (E): H 8.099 8.099 7.811 0.288 RESID 133 (A): N 121.302 121.302 121.508 -0.206 RESID 133 (A): HA 4.053 4.053 4.063 -0.010 RESID 133 (A): CA 54.973 54.973 55.065 -0.092 RESID 133 (A): CB 18.154 18.154 18.381 -0.227 RESID 133 (A): H 7.795 7.795 7.715 0.080 RESID 134 (R): N 118.757 118.757 118.821 -0.064 RESID 134 (R): HA 4.143 4.143 4.059 0.084 RESID 134 (R): CA 59.438 59.438 59.011 0.427 RESID 134 (R): CB 30.148 30.148 30.055 0.093 RESID 134 (R): H 8.145 8.145 7.811 0.334 RESID 135 (K): N 119.496 119.496 119.982 -0.486 RESID 135 (K): HA 4.073 4.073 4.130 -0.057 RESID 135 (K): CA 59.327 59.327 58.761 0.566 RESID 135 (K): CB 32.539 32.539 32.396 0.143 RESID 135 (K): H 8.036 8.036 7.602 0.434 RESID 136 (K): N 116.645 116.645 117.087 -0.442 RESID 136 (K): HA 4.362 4.362 4.497 -0.135 RESID 136 (K): CA 56.575 56.575 55.018 1.557 RESID 136 (K): CB 33.629 33.629 32.182 1.447 RESID 136 (K): H 7.682 7.682 7.428 0.254 RESID 137 (G): N 109.349 109.349 108.741 0.608 RESID 137 (G): CA 46.358 46.358 46.273 0.085 RESID 137 (G): H 8.064 8.064 7.607 0.457 RESID 138 (T): N 112.870 112.870 113.586 -0.716 RESID 138 (T): HA 4.735 4.735 4.628 0.107 RESID 138 (T): CA 59.308 59.308 60.649 -1.341 RESID 138 (T): CB 70.755 70.755 70.638 0.117 RESID 138 (T): H 8.111 8.111 8.187 -0.076 RESID 139 (Q): N 118.177 118.177 119.927 -1.750 RESID 139 (Q): HA 4.609 4.609 4.623 -0.014 RESID 139 (Q): CA 54.435 54.435 54.907 -0.472 RESID 139 (Q): CB 30.777 30.777 31.447 -0.670 RESID 139 (Q): H 8.227 8.227 8.447 -0.220 RESID 140 (V): N 123.601 123.601 122.318 1.283 RESID 140 (V): HA 3.790 3.790 4.597 -0.807 RESID 140 (V): CA 63.934 63.934 60.816 3.118 RESID 140 (V): CB 32.154 32.154 33.864 -1.710 RESID 140 (V): H 8.839 8.839 8.630 0.209 RESID 141 (S): HA 4.524 4.524 4.682 -0.158 RESID 141 (S): CA 57.841 57.841 58.010 -0.169 RESID 141 (S): CB 64.174 64.174 63.597 0.577 RESID 142 (F): N 123.726 123.726 124.831 -1.105 RESID 142 (F): HA 4.458 4.458 4.801 -0.343 RESID 142 (F): CA 58.673 58.673 58.237 0.436 RESID 142 (F): CB 40.055 40.055 40.325 -0.270 RESID 142 (F): H 7.534 7.534 8.286 -0.752 RESID 143 (H): N 126.548 126.548 118.858 7.690 RESID 143 (H): HA 4.336 4.336 4.334 0.002 RESID 143 (H): CA 56.837 56.837 56.037 0.800 RESID 143 (H): CB 31.949 31.949 31.767 0.182 RESID 143 (H): H 8.308 8.308 7.295 1.013 RESID 144 (Q): N 115.094 115.094 116.153 -1.059 RESID 144 (Q): HA 4.433 4.433 4.445 -0.012 RESID 144 (Q): CA 54.210 54.210 53.192 1.018 RESID 144 (Q): CB 32.925 32.925 32.051 0.874 RESID 144 (Q): H 7.203 7.203 7.006 0.197 RESID 145 (C): N 123.088 123.088 118.039 5.049 RESID 145 (C): HA 4.961 4.961 5.076 -0.115 RESID 145 (C): CA 57.978 57.978 57.083 0.895 RESID 145 (C): CB 33.555 33.555 29.872 3.683 RESID 145 (C): H 8.668 8.668 8.489 0.179 RESID 146 (V): N 113.265 113.265 120.988 -7.723 RESID 146 (V): HA 4.238 4.238 4.218 0.020 RESID 146 (V): CA 64.001 64.001 64.945 -0.944 RESID 146 (V): CB 32.157 32.157 32.514 -0.357 RESID 146 (V): H 8.198 8.198 8.459 -0.261 RESID 147 (H): N 120.556 120.556 118.379 2.177 RESID 147 (H): HA 4.604 4.604 4.327 0.277 RESID 147 (H): CA 58.708 58.708 58.079 0.629 RESID 147 (H): CB 32.204 32.204 29.189 3.014 RESID 147 (H): H 7.151 7.151 8.365 -1.214 RESID 148 (C): N 112.110 112.110 112.205 -0.095 RESID 148 (C): HA 4.889 4.889 4.832 0.057 RESID 148 (C): CA 57.952 57.952 55.589 2.363 RESID 148 (C): CB 32.956 32.956 30.222 2.734 RESID 148 (C): H 7.413 7.413 7.286 0.127 RESID 149 (G): N 112.797 112.797 108.247 4.550 RESID 149 (G): CA 45.327 45.327 44.333 0.994 RESID 149 (G): H 6.949 6.949 8.275 -1.326 RESID 150 (C): N 127.277 127.277 120.038 7.239 RESID 150 (C): HA 3.932 3.932 4.568 -0.636 RESID 150 (C): CA 61.362 61.362 56.996 4.366 RESID 150 (C): CB 30.632 30.632 29.863 0.769 RESID 150 (C): H 8.240 8.240 7.130 1.110 RESID 151 (R): N 125.476 125.476 126.549 -1.073 RESID 151 (R): HA 4.775 4.775 4.308 0.467 RESID 151 (R): CA 56.164 56.164 55.300 0.864 RESID 151 (R): CB 30.354 30.354 29.711 0.643 RESID 151 (R): H 8.492 8.492 8.628 -0.136 RESID 152 (G): N 117.275 117.275 108.398 8.877 RESID 152 (G): CA 45.523 45.523 45.160 0.363 RESID 152 (G): H 9.812 9.812 7.854 1.958 RESID 153 (C): N 126.187 126.187 118.688 7.499 RESID 153 (C): HA 4.842 4.842 4.819 0.023 RESID 153 (C): CA 57.130 57.130 55.799 1.331 RESID 153 (C): CB 31.368 31.368 28.241 3.127 RESID 153 (C): H 8.930 8.930 8.215 0.715 RESID 154 (A): N 125.869 125.869 126.180 -0.311 RESID 154 (A): HA 4.159 4.159 4.884 -0.725 RESID 154 (A): CA 53.187 53.187 51.974 1.214 RESID 154 (A): CB 18.937 18.937 21.488 -2.551 RESID 154 (A): H 8.616 8.616 8.283 0.333 RESID 155 (S): N 116.724 116.724 116.718 0.006 RESID 155 (S): HA 4.283 4.283 4.563 -0.280 RESID 155 (S): CA 60.136 60.136 59.564 0.572 RESID 155 (S): CB 63.575 63.575 64.356 -0.781 RESID 155 (S): H 9.358 9.358 9.007 0.351 RESID 156 (T): N 111.893 111.893 112.009 -0.116 RESID 156 (T): HA 4.358 4.358 4.501 -0.143 RESID 156 (T): CA 61.264 61.264 62.391 -1.127 RESID 156 (T): CB 69.999 69.999 69.097 0.902 RESID 156 (T): H 7.638 7.638 7.947 -0.309 N HA C CA CB H RESID 1 (S): 1.360 -0.213 ----- -0.185 -1.631 -0.183 RESID 2 (P): ----- -0.095 ----- 0.418 -0.020 ----- RESID 3 (R): 3.653 0.280 ----- -0.343 0.888 0.105 RESID 4 (I): 2.176 -0.211 ----- 0.052 -1.212 -0.120 RESID 5 (K): 0.033 -0.336 ----- 0.954 -1.247 0.162 RESID 6 (T): 1.393 -0.240 ----- 0.171 1.284 -0.166 RESID 7 (R): 1.037 -0.107 ----- 0.318 -1.464 0.151 RESID 8 (R): 0.940 -0.209 ----- 0.284 0.743 -0.021 RESID 9 (S): -1.642 -0.105 ----- 0.416 0.548 -0.142 RESID 10 (K): 1.624 0.556 ----- -2.283 0.537 0.063 RESID 11 (P): ----- 0.021 ----- -0.049 0.077 ----- RESID 12 (A): 3.988 0.105 ----- -1.160 1.686 0.076 RESID 13 (P): ----- -0.242 ----- 0.271 0.290 ----- RESID 14 (D): -0.468 0.110 ----- -1.017 1.349 -0.486 RESID 15 (G): 5.231 ----- ----- -1.472 ----- 0.224 RESID 16 (F): 0.523 -0.127 ----- 1.105 0.579 -0.176 RESID 17 (E): -3.628 -0.065 ----- -0.282 -0.657 0.975 RESID 18 (K): -1.708 0.088 ----- -0.578 -0.077 -0.470 RESID 19 (I): -0.956 0.055 ----- 1.287 0.994 -0.451 RESID 20 (K): 1.959 -0.150 ----- 1.175 -0.267 0.225 RESID 21 (P): ----- -0.324 ----- 1.741 -0.775 ----- RESID 22 (T): -0.115 -0.210 ----- 0.002 0.530 -1.008 RESID 23 (L): -0.041 0.333 ----- 0.969 -1.443 0.308 RESID 24 (T): 3.241 0.182 ----- -0.364 0.299 1.609 RESID 25 (D): 1.456 0.111 ----- 0.792 -0.141 0.038 RESID 26 (F): -2.466 0.387 ----- 0.333 0.735 -0.151 RESID 27 (E): 1.012 0.091 ----- -0.148 0.496 0.050 RESID 28 (I): 1.477 -0.029 ----- -0.101 0.164 1.185 RESID 29 (Q): -0.989 0.129 ----- 0.545 1.016 0.532 RESID 30 (L): 0.645 -0.038 ----- 0.354 0.487 -0.147 RESID 31 (R): 1.449 0.141 ----- -0.866 0.370 -0.351 RESID 32 (D): 0.184 0.104 ----- -0.323 -0.343 0.731 RESID 33 (A): -0.590 0.426 ----- -0.898 0.386 0.542 RESID 34 (Q): -2.895 0.211 ----- -2.341 0.970 -0.891 RESID 35 (K): 1.865 0.074 ----- -1.049 0.634 -0.583 RESID 36 (D): 0.349 0.210 ----- -2.293 0.213 0.063 RESID 37 (K): 3.512 0.277 ----- -1.957 0.167 0.930 RESID 38 (S): 2.816 -0.175 ----- 1.340 0.189 0.724 RESID 39 (S): 0.779 -0.210 ----- -1.259 -0.524 0.313 RESID 40 (K): 1.613 -0.160 ----- 0.838 -1.124 0.567 RESID 41 (L): 2.026 0.355 ----- 0.376 1.250 -0.329 RESID 42 (A): 1.485 -0.046 ----- 0.322 -0.479 -0.178 RESID 43 (A): -0.302 -0.100 ----- 1.297 -1.018 0.228 RESID 44 (K): -1.973 0.348 ----- -0.708 1.805 -0.591 RESID 45 (S): 4.222 -0.134 ----- -0.062 -0.514 0.044 RESID 46 (N): 0.503 0.152 ----- -1.390 -0.104 -0.068 RESID 47 (E): 0.007 0.289 ----- 0.057 0.019 -0.252 RESID 48 (Q): 0.180 0.173 ----- 0.298 1.023 0.544 RESID 49 (L): 0.181 0.263 ----- -0.106 -0.294 0.188 RESID 50 (W): 1.893 0.027 ----- 1.262 0.864 0.808 RESID 51 (E): -0.200 -0.010 ----- 0.475 0.451 0.466 RESID 52 (I): -0.365 -0.054 ----- 0.282 0.519 0.071 RESID 53 (M): 0.818 0.334 ----- -0.422 -0.101 0.846 RESID 54 (Q): 1.597 0.326 ----- 0.689 -1.129 0.407 RESID 55 (L): 2.888 0.147 ----- 0.460 0.711 0.184 RESID 56 (H): 0.619 0.130 ----- 0.134 0.793 0.599 RESID 57 (H): 1.587 -0.242 ----- 1.942 -1.403 0.322 RESID 58 (Q): 0.066 -0.007 ----- 0.269 0.622 0.854 RESID 59 (R): 2.223 -0.261 ----- 0.595 ----- 0.427 RESID 60 (S): -0.395 0.240 ----- 3.098 0.254 -0.689 RESID 61 (R): 1.919 0.029 ----- -0.881 -1.158 0.718 RESID 62 (Y): 3.382 0.402 ----- -0.974 -0.277 0.302 RESID 63 (I): 0.711 -0.276 ----- 0.116 -0.274 -0.667 RESID 64 (Y): -0.510 0.259 ----- -0.334 1.292 -0.070 RESID 65 (T): 0.748 -0.365 ----- -0.229 -0.325 0.317 RESID 66 (L): 1.038 -0.459 ----- 0.518 2.294 0.595 RESID 67 (Y): -4.273 0.237 ----- -0.827 0.903 -0.453 RESID 68 (Y): -2.770 -0.561 ----- 1.251 -0.984 0.523 RESID 69 (K): -4.398 0.263 ----- -0.079 -1.269 -0.422 RESID 70 (R): -4.741 0.144 ----- -1.090 0.448 0.166 RESID 71 (K): -0.003 0.252 ----- -0.020 -1.408 -1.015 RESID 72 (A): -3.747 -0.056 ----- 0.812 1.725 0.866 RESID 73 (I): -9.258 ----- ----- ----- 1.522 -0.335 RESID 74 (S): 0.754 -0.416 ----- 0.867 0.804 0.313 RESID 75 (K): -3.534 -0.349 ----- -0.515 -0.246 -0.088 RESID 76 (D): -3.448 0.009 ----- -0.406 0.050 -0.147 RESID 77 (L): 0.492 0.071 ----- 0.006 ----- 0.646 RESID 78 (Y): 1.612 -0.225 ----- 2.301 0.582 -0.128 RESID 79 (D): -2.526 0.044 ----- -0.182 -0.648 0.453 RESID 80 (W): 1.714 0.017 ----- 0.939 0.562 -0.531 RESID 81 (L): 0.616 1.287 ----- 0.581 0.274 0.834 RESID 82 (I): -0.278 0.136 ----- -2.251 -1.579 0.272 RESID 83 (K): 5.307 -0.176 ----- 1.620 -0.612 0.312 RESID 84 (E): -2.596 -0.489 ----- 1.077 0.321 0.904 RESID 85 (K): -7.356 -0.238 ----- 0.644 -3.104 -0.010 RESID 86 (Y): -3.771 -0.306 ----- 2.386 -0.382 0.247 RESID 87 (A): -5.397 0.464 ----- -1.351 1.756 -0.868 RESID 88 (D): -0.207 -0.387 ----- -0.611 -0.305 -0.880 RESID 89 (K): -0.775 -0.236 ----- -0.353 0.304 -0.272 RESID 90 (L): -0.532 0.023 ----- -0.775 -0.496 0.237 RESID 91 (L): 2.869 -0.194 ----- -0.741 0.269 -0.787 RESID 92 (I): -1.810 -0.304 ----- -0.111 0.796 -0.535 RESID 93 (A): -5.207 -0.009 ----- -0.640 0.087 -0.965 RESID 94 (K): -2.593 0.274 ----- -1.426 -0.474 -0.297 RESID 95 (W): 1.754 0.330 ----- -2.171 -0.712 0.232 RESID 96 (R): -3.304 0.009 ----- -1.972 -0.384 -0.473 RESID 97 (K): 4.300 0.372 ----- -2.127 1.395 0.487 RESID 98 (T): 4.945 -0.221 ----- 2.148 -0.081 0.063 RESID 99 (G): 3.325 ----- ----- 0.302 ----- 0.542 RESID 100 (Y): 0.794 -0.072 ----- 0.946 1.887 0.532 RESID 101 (E): -1.874 0.080 ----- 3.518 -0.921 1.069 RESID 102 (K): -5.291 -0.321 ----- -1.317 -0.069 -0.110 RESID 103 (L): 1.735 -0.580 ----- 2.679 -1.017 -0.215 RESID 104 (C): 13.958 -0.674 ----- -0.474 3.927 -0.187 RESID 105 (C): 1.799 0.004 ----- 1.319 1.901 0.107 RESID 106 (L): -5.579 -0.206 ----- -0.508 -1.232 0.160 RESID 107 (R): 3.957 -0.280 ----- 1.600 -0.677 0.109 RESID 108 (C): 1.112 -0.622 ----- 5.834 4.239 -0.259 RESID 109 (I): -6.154 0.221 ----- -0.517 -0.525 -0.392 RESID 110 (Q): 2.522 -0.379 ----- 1.263 -3.478 -0.861 RESID 111 (K): 5.140 -0.594 ----- 2.192 -1.860 0.148 RESID 112 (N): 2.769 -0.260 ----- 0.592 -1.246 -0.140 RESID 113 (E): 2.101 -0.342 ----- 2.971 -2.203 0.425 RESID 114 (T): -5.512 0.445 ----- -1.300 1.442 -0.644 RESID 115 (N): -0.907 -0.006 ----- 0.190 -1.732 -0.372 RESID 116 (N): 0.591 0.217 ----- 0.278 0.130 -0.269 RESID 117 (G): 0.698 ----- ----- 1.017 ----- 0.177 RESID 118 (S): -4.173 -0.080 ----- -0.367 -0.351 -0.556 RESID 119 (T): -5.111 -0.333 ----- 0.456 -1.159 0.239 RESID 120 (C): 1.497 -0.498 ----- 3.906 1.667 -0.507 RESID 121 (I): 8.696 0.200 ----- 0.240 0.580 -0.146 RESID 122 (C): 5.954 0.089 ----- -0.098 4.725 1.792 RESID 123 (R): -1.637 -0.158 ----- -4.457 -2.186 0.121 RESID 124 (V): 1.185 -0.396 ----- 0.035 1.315 0.009 RESID 125 (P): ----- -0.268 ----- 0.992 -0.427 ----- RESID 126 (R): 7.519 -0.111 ----- 0.556 -0.107 0.813 RESID 127 (A): -2.961 0.143 ----- 0.068 0.487 0.721 RESID 128 (Q): -0.935 0.046 ----- -0.019 0.099 -0.986 RESID 129 (L): 0.013 0.140 ----- -0.111 -0.019 0.073 RESID 130 (E): 0.371 -0.035 ----- -0.475 -0.025 0.014 RESID 131 (E): 1.601 0.122 ----- -0.196 -0.087 -0.096 RESID 132 (E): 0.334 -0.016 ----- 0.011 -0.087 0.288 RESID 133 (A): -0.206 -0.010 ----- -0.092 -0.227 0.080 RESID 134 (R): -0.064 0.084 ----- 0.427 0.093 0.334 RESID 135 (K): -0.486 -0.057 ----- 0.566 0.143 0.434 RESID 136 (K): -0.442 -0.135 ----- 1.557 1.447 0.254 RESID 137 (G): 0.608 ----- ----- 0.085 ----- 0.457 RESID 138 (T): -0.716 0.107 ----- -1.341 0.117 -0.076 RESID 139 (Q): -1.750 -0.014 ----- -0.472 -0.670 -0.220 RESID 140 (V): 1.283 -0.807 ----- 3.118 -1.710 0.209 RESID 141 (S): ----- -0.158 ----- -0.169 0.577 ----- RESID 142 (F): -1.105 -0.343 ----- 0.436 -0.270 -0.752 RESID 143 (H): 7.690 0.002 ----- 0.800 0.182 1.013 RESID 144 (Q): -1.059 -0.012 ----- 1.018 0.874 0.197 RESID 145 (C): 5.049 -0.115 ----- 0.895 3.683 0.179 RESID 146 (V): -7.723 0.020 ----- -0.944 -0.357 -0.261 RESID 147 (H): 2.177 0.277 ----- 0.629 3.014 -1.214 RESID 148 (C): -0.095 0.057 ----- 2.363 2.734 0.127 RESID 149 (G): 4.550 ----- ----- 0.994 ----- -1.326 RESID 150 (C): 7.239 -0.636 ----- 4.366 0.769 1.110 RESID 151 (R): -1.073 0.467 ----- 0.864 0.643 -0.136 RESID 152 (G): 8.877 ----- ----- 0.363 ----- 1.958 RESID 153 (C): 7.499 0.023 ----- 1.331 3.127 0.715 RESID 154 (A): -0.311 -0.725 ----- 1.214 -2.551 0.333 RESID 155 (S): 0.006 -0.280 ----- 0.572 -0.781 0.351 RESID 156 (T): -0.116 -0.143 ----- -1.127 0.902 -0.309 DATA CS_STAT_INFO N RMS: 3.335 ppm Count: 150 Average Difference: -0.416 +/- 3.320 ppm DATA CS_STAT_INFO HA RMS: 0.335 ppm Count: 163 Average Difference: 0.032 +/- 0.335 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.352 ppm Count: 156 Average Difference: -0.229 +/- 1.336 ppm DATA CS_STAT_INFO CB RMS: 1.280 ppm Count: 148 Average Difference: -0.158 +/- 1.275 ppm DATA CS_STAT_INFO HN RMS: 0.567 ppm Count: 150 Average Difference: -0.085 +/- 0.562 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 0 (G): CA 43.750 43.750 45.091 -1.341 RESID 1 (S): N 117.201 117.201 118.443 -1.242 RESID 1 (S): HA 4.809 4.809 4.666 0.143 RESID 1 (S): CA 56.525 56.525 56.102 0.423 RESID 1 (S): CB 63.385 63.385 64.370 -0.985 RESID 1 (S): H 8.381 8.381 8.255 0.126 RESID 2 (P): HA 4.468 4.468 4.538 -0.070 RESID 2 (P): CA 63.292 63.292 63.203 0.090 RESID 2 (P): CB 32.174 32.174 32.168 0.006 RESID 3 (R): N 121.649 121.649 124.512 -2.863 RESID 3 (R): HA 4.324 4.324 4.591 -0.267 RESID 3 (R): CA 56.226 56.226 55.779 0.447 RESID 3 (R): CB 30.732 30.732 30.556 0.176 RESID 3 (R): H 8.428 8.428 8.541 -0.113 RESID 4 (I): N 122.500 122.500 121.026 1.474 RESID 4 (I): HA 4.181 4.181 4.389 -0.208 RESID 4 (I): CA 60.943 60.943 60.897 0.046 RESID 4 (I): CB 38.751 38.751 39.690 -0.939 RESID 4 (I): H 8.165 8.165 7.867 0.298 RESID 5 (K): N 126.237 126.237 125.873 0.364 RESID 5 (K): HA 4.402 4.402 4.612 -0.210 RESID 5 (K): CA 56.422 56.422 55.880 0.542 RESID 5 (K): CB 33.130 33.130 34.377 -1.247 RESID 5 (K): H 8.500 8.500 8.396 0.104 RESID 6 (T): N 116.495 116.495 116.361 0.134 RESID 6 (T): HA 4.323 4.323 4.501 -0.178 RESID 6 (T): CA 61.918 61.918 61.765 0.153 RESID 6 (T): CB 69.963 69.963 70.113 -0.150 RESID 6 (T): H 8.194 8.194 8.359 -0.165 RESID 7 (R): N 124.128 124.128 124.644 -0.516 RESID 7 (R): HA 4.396 4.396 4.626 -0.230 RESID 7 (R): CA 56.128 56.128 56.010 0.118 RESID 7 (R): CB 30.953 30.953 31.122 -0.169 RESID 7 (R): H 8.458 8.458 8.703 -0.245 RESID 8 (R): N 123.384 123.384 122.736 0.648 RESID 8 (R): HA 4.424 4.424 4.421 0.003 RESID 8 (R): CA 56.011 56.011 56.364 -0.352 RESID 8 (R): CB 31.058 31.058 31.199 -0.141 RESID 8 (R): H 8.526 8.526 8.877 -0.351 RESID 9 (S): N 118.446 118.446 113.511 4.935 RESID 9 (S): HA 4.473 4.473 4.605 -0.132 RESID 9 (S): CA 58.568 58.568 57.763 0.805 RESID 9 (S): CB 63.986 63.986 64.001 -0.016 RESID 9 (S): H 8.450 8.450 8.097 0.353 RESID 10 (K): N 124.117 124.117 123.417 0.700 RESID 10 (K): HA 4.673 4.673 4.685 -0.012 RESID 10 (K): CA 54.412 54.412 53.667 0.744 RESID 10 (K): CB 32.693 32.693 33.171 -0.478 RESID 10 (K): H 8.426 8.426 8.466 -0.040 RESID 11 (P): HA 4.360 4.360 4.484 -0.124 RESID 11 (P): CA 62.861 62.861 62.269 0.592 RESID 11 (P): CB 32.106 32.106 32.723 -0.617 RESID 12 (A): N 124.420 124.420 122.860 1.560 RESID 12 (A): HA 2.889 2.889 3.116 -0.227 RESID 12 (A): CA 49.735 49.735 49.836 -0.101 RESID 12 (A): CB 18.066 18.066 17.025 1.041 RESID 12 (A): H 7.890 7.890 7.670 0.220 RESID 13 (P): HA 4.207 4.207 4.425 -0.218 RESID 13 (P): CA 62.111 62.111 61.864 0.247 RESID 13 (P): CB 32.582 32.582 32.358 0.224 RESID 14 (D): N 119.535 119.535 120.595 -1.060 RESID 14 (D): HA 4.379 4.379 4.289 0.090 RESID 14 (D): CA 56.427 56.427 58.011 -1.584 RESID 14 (D): CB 41.177 41.177 40.433 0.744 RESID 14 (D): H 8.206 8.206 8.694 -0.488 RESID 15 (G): N 113.273 113.273 108.368 4.905 RESID 15 (G): CA 45.146 45.146 46.843 -1.697 RESID 15 (G): H 8.723 8.723 8.526 0.197 RESID 16 (F): N 123.113 123.113 122.657 0.456 RESID 16 (F): HA 4.125 4.125 4.264 -0.139 RESID 16 (F): CA 60.715 60.715 59.479 1.236 RESID 16 (F): CB 39.639 39.639 39.111 0.528 RESID 16 (F): H 8.127 8.127 8.305 -0.178 RESID 17 (E): N 115.695 115.695 119.440 -3.745 RESID 17 (E): HA 3.768 3.768 3.824 -0.056 RESID 17 (E): CA 59.234 59.234 59.371 -0.137 RESID 17 (E): CB 28.495 28.495 29.365 -0.870 RESID 17 (E): H 9.088 9.088 8.158 0.930 RESID 18 (K): N 115.887 115.887 117.528 -1.641 RESID 18 (K): HA 4.165 4.165 4.077 0.088 RESID 18 (K): CA 58.249 58.249 58.633 -0.384 RESID 18 (K): CB 32.725 32.725 32.913 -0.188 RESID 18 (K): H 7.285 7.285 7.806 -0.521 RESID 19 (I): N 110.277 110.277 110.395 -0.118 RESID 19 (I): HA 4.722 4.722 4.693 0.029 RESID 19 (I): CA 61.093 61.093 59.866 1.227 RESID 19 (I): CB 39.139 39.139 38.353 0.785 RESID 19 (I): H 7.031 7.031 7.514 -0.483 RESID 20 (K): N 124.540 124.540 122.601 1.939 RESID 20 (K): HA 3.603 3.603 3.551 0.052 RESID 20 (K): CA 60.917 60.917 59.322 1.595 RESID 20 (K): CB 30.210 30.210 30.500 -0.290 RESID 20 (K): H 7.666 7.666 7.263 0.403 RESID 21 (P): HA 4.292 4.292 4.509 -0.217 RESID 21 (P): CA 66.990 66.990 65.135 1.855 RESID 21 (P): CB 30.779 30.779 31.421 -0.642 RESID 22 (T): N 114.917 114.917 115.195 -0.278 RESID 22 (T): HA 3.866 3.866 4.084 -0.218 RESID 22 (T): CA 66.575 66.575 66.973 -0.398 RESID 22 (T): CB 68.731 68.731 68.402 0.329 RESID 22 (T): H 7.331 7.331 8.328 -0.997 RESID 23 (L): N 120.152 120.152 120.748 -0.596 RESID 23 (L): HA 4.397 4.397 3.892 0.505 RESID 23 (L): CA 58.740 58.740 57.939 0.801 RESID 23 (L): CB 40.489 40.489 41.629 -1.140 RESID 23 (L): H 7.991 7.991 7.686 0.305 RESID 24 (T): N 119.365 119.365 113.913 5.452 RESID 24 (T): HA 4.095 4.095 3.930 0.165 RESID 24 (T): CA 66.834 66.834 67.056 -0.222 RESID 24 (T): CB 68.614 68.614 68.442 0.172 RESID 24 (T): H 9.175 9.175 7.482 1.693 RESID 25 (D): N 122.865 122.865 121.319 1.546 RESID 25 (D): HA 4.483 4.483 4.366 0.117 RESID 25 (D): CA 58.158 58.158 57.137 1.021 RESID 25 (D): CB 40.329 40.329 40.744 -0.415 RESID 25 (D): H 7.714 7.714 7.698 0.016 RESID 26 (F): N 116.182 116.182 119.191 -3.009 RESID 26 (F): HA 4.457 4.457 4.129 0.328 RESID 26 (F): CA 62.531 62.531 61.833 0.698 RESID 26 (F): CB 39.468 39.468 38.824 0.644 RESID 26 (F): H 7.816 7.816 7.856 -0.040 RESID 27 (E): N 120.107 120.107 118.490 1.617 RESID 27 (E): HA 4.113 4.113 4.048 0.065 RESID 27 (E): CA 59.852 59.852 59.546 0.306 RESID 27 (E): CB 29.692 29.692 29.061 0.631 RESID 27 (E): H 8.068 8.068 7.919 0.149 RESID 28 (I): N 121.494 121.494 118.873 2.621 RESID 28 (I): HA 3.718 3.718 3.871 -0.153 RESID 28 (I): CA 65.002 65.002 64.738 0.264 RESID 28 (I): CB 38.023 38.023 38.301 -0.278 RESID 28 (I): H 8.531 8.531 7.727 0.804 RESID 29 (Q): N 118.941 118.941 120.135 -1.194 RESID 29 (Q): HA 4.180 4.180 4.133 0.047 RESID 29 (Q): CA 59.507 59.507 58.868 0.639 RESID 29 (Q): CB 29.783 29.783 28.692 1.091 RESID 29 (Q): H 8.117 8.117 7.492 0.625 RESID 30 (L): N 121.724 121.724 120.304 1.420 RESID 30 (L): HA 4.032 4.032 4.150 -0.118 RESID 30 (L): CA 58.333 58.333 57.737 0.596 RESID 30 (L): CB 42.339 42.339 42.153 0.186 RESID 30 (L): H 8.677 8.677 8.673 0.004 RESID 31 (R): N 120.629 120.629 118.821 1.808 RESID 31 (R): HA 4.105 4.105 4.036 0.069 RESID 31 (R): CA 59.340 59.340 59.453 -0.113 RESID 31 (R): CB 30.044 30.044 29.377 0.667 RESID 31 (R): H 8.227 8.227 8.058 0.169 RESID 32 (D): N 120.233 120.233 121.201 -0.968 RESID 32 (D): HA 4.484 4.484 4.390 0.094 RESID 32 (D): CA 57.199 57.199 57.673 -0.474 RESID 32 (D): CB 40.202 40.202 40.310 -0.108 RESID 32 (D): H 8.407 8.407 7.766 0.641 RESID 33 (A): N 121.939 121.939 121.676 0.263 RESID 33 (A): HA 4.321 4.321 3.936 0.385 RESID 33 (A): CA 54.207 54.207 55.019 -0.812 RESID 33 (A): CB 18.738 18.738 18.565 0.173 RESID 33 (A): H 8.057 8.057 7.404 0.653 RESID 34 (Q): N 114.736 114.736 117.807 -3.071 RESID 34 (Q): HA 4.248 4.248 4.012 0.236 RESID 34 (Q): CA 56.567 56.567 58.833 -2.266 RESID 34 (Q): CB 29.743 29.743 28.589 1.154 RESID 34 (Q): H 7.746 7.746 8.044 -0.298 RESID 35 (K): N 120.534 120.534 118.755 1.779 RESID 35 (K): HA 4.232 4.232 4.029 0.203 RESID 35 (K): CA 57.427 57.427 59.362 -1.935 RESID 35 (K): CB 32.887 32.887 32.052 0.835 RESID 35 (K): H 7.570 7.570 8.286 -0.716 RESID 36 (D): N 120.943 120.943 119.370 1.573 RESID 36 (D): HA 4.595 4.595 4.530 0.065 RESID 36 (D): CA 54.983 54.983 57.141 -2.158 RESID 36 (D): CB 41.129 41.129 40.692 0.437 RESID 36 (D): H 8.375 8.375 7.742 0.633 RESID 37 (K): N 122.598 122.598 118.953 3.645 RESID 37 (K): HA 4.365 4.365 4.093 0.272 RESID 37 (K): CA 56.725 56.725 58.571 -1.846 RESID 37 (K): CB 32.823 32.823 32.545 0.278 RESID 37 (K): H 8.446 8.446 7.664 0.782 RESID 38 (S): N 115.849 115.849 112.728 3.121 RESID 38 (S): HA 4.423 4.423 4.592 -0.169 RESID 38 (S): CA 59.193 59.193 57.656 1.537 RESID 38 (S): CB 63.744 63.744 63.078 0.666 RESID 38 (S): H 8.392 8.392 7.654 0.738 RESID 39 (S): N 117.258 117.258 115.797 1.461 RESID 39 (S): HA 4.445 4.445 4.452 -0.007 RESID 39 (S): CA 58.933 58.933 58.316 0.616 RESID 39 (S): CB 63.711 63.711 63.906 -0.195 RESID 39 (S): H 8.283 8.283 7.781 0.502 RESID 40 (K): N 122.427 122.427 124.029 -1.602 RESID 40 (K): HA 4.321 4.321 4.039 0.282 RESID 40 (K): CA 56.847 56.847 57.133 -0.286 RESID 40 (K): CB 32.764 32.764 31.992 0.771 RESID 40 (K): H 8.263 8.263 8.665 -0.402 RESID 41 (L): N 121.281 121.281 118.982 2.299 RESID 41 (L): HA 4.308 4.308 4.922 -0.614 RESID 41 (L): CA 55.335 55.335 54.621 0.714 RESID 41 (L): CB 42.212 42.212 41.762 0.450 RESID 41 (L): H 8.068 8.068 8.077 -0.009 RESID 42 (A): N 123.964 123.964 124.435 -0.471 RESID 42 (A): HA 4.274 4.274 4.482 -0.208 RESID 42 (A): CA 52.851 52.851 52.432 0.419 RESID 42 (A): CB 19.135 19.135 19.171 -0.035 RESID 42 (A): H 8.111 8.111 8.478 -0.367 RESID 43 (A): N 122.146 122.146 121.989 0.157 RESID 43 (A): HA 4.297 4.297 4.611 -0.314 RESID 43 (A): CA 52.727 52.727 51.533 1.194 RESID 43 (A): CB 19.318 19.318 20.041 -0.723 RESID 43 (A): H 8.101 8.101 7.473 0.628 RESID 44 (K): N 119.454 119.454 120.414 -0.960 RESID 44 (K): HA 4.349 4.349 3.948 0.401 RESID 44 (K): CA 56.267 56.267 56.686 -0.419 RESID 44 (K): CB 32.825 32.825 31.608 1.217 RESID 44 (K): H 8.198 8.198 8.348 -0.150 RESID 45 (S): N 116.660 116.660 113.912 2.748 RESID 45 (S): HA 4.368 4.368 4.626 -0.258 RESID 45 (S): CA 58.477 58.477 59.758 -1.281 RESID 45 (S): CB 64.063 64.063 64.373 -0.310 RESID 45 (S): H 8.251 8.251 8.385 -0.134 RESID 46 (N): N 120.516 120.516 120.156 0.360 RESID 46 (N): HA 4.361 4.361 4.161 0.200 RESID 46 (N): CA 54.657 54.657 56.482 -1.825 RESID 46 (N): CB 37.649 37.649 37.899 -0.250 RESID 46 (N): H 8.498 8.498 8.509 -0.011 RESID 47 (E): N 117.964 117.964 117.351 0.613 RESID 47 (E): HA 3.350 3.350 2.963 0.387 RESID 47 (E): CA 59.213 59.213 58.896 0.317 RESID 47 (E): CB 28.998 28.998 28.913 0.085 RESID 47 (E): H 8.016 8.016 8.343 -0.327 RESID 48 (Q): N 119.468 119.468 119.205 0.263 RESID 48 (Q): HA 4.250 4.250 4.043 0.207 RESID 48 (Q): CA 58.529 58.529 58.256 0.273 RESID 48 (Q): CB 28.902 28.902 28.183 0.719 RESID 48 (Q): H 7.892 7.892 7.381 0.511 RESID 49 (L): N 120.145 120.145 120.109 0.036 RESID 49 (L): HA 4.232 4.232 3.966 0.266 RESID 49 (L): CA 57.479 57.479 57.934 -0.455 RESID 49 (L): CB 41.391 41.391 41.876 -0.485 RESID 49 (L): H 7.699 7.699 7.428 0.271 RESID 50 (W): N 119.596 119.596 117.996 1.600 RESID 50 (W): HA 4.520 4.520 4.437 0.083 RESID 50 (W): CA 58.353 58.353 57.849 0.504 RESID 50 (W): CB 28.880 28.880 27.978 0.902 RESID 50 (W): H 8.385 8.385 7.601 0.784 RESID 51 (E): N 119.362 119.362 118.485 0.877 RESID 51 (E): HA 4.145 4.145 4.086 0.059 RESID 51 (E): CA 60.035 60.035 59.320 0.715 RESID 51 (E): CB 29.675 29.675 29.296 0.379 RESID 51 (E): H 8.223 8.223 7.799 0.424 RESID 52 (I): N 119.018 119.018 120.208 -1.190 RESID 52 (I): HA 3.673 3.673 3.722 -0.049 RESID 52 (I): CA 65.511 65.511 65.294 0.217 RESID 52 (I): CB 38.532 38.532 38.146 0.386 RESID 52 (I): H 7.801 7.801 7.626 0.175 RESID 53 (M): N 118.133 118.133 116.854 1.279 RESID 53 (M): HA 4.452 4.452 4.114 0.338 RESID 53 (M): CA 58.216 58.216 58.579 -0.363 RESID 53 (M): CB 31.838 31.838 31.816 0.022 RESID 53 (M): H 8.411 8.411 7.651 0.760 RESID 54 (Q): N 120.855 120.855 118.788 2.067 RESID 54 (Q): HA 4.333 4.333 4.067 0.266 RESID 54 (Q): CA 59.004 59.004 58.714 0.290 RESID 54 (Q): CB 27.824 27.824 28.885 -1.061 RESID 54 (Q): H 8.860 8.860 8.486 0.374 RESID 55 (L): N 122.788 122.788 120.169 2.619 RESID 55 (L): HA 4.302 4.302 4.188 0.114 RESID 55 (L): CA 58.685 58.685 58.198 0.487 RESID 55 (L): CB 42.695 42.695 41.834 0.861 RESID 55 (L): H 8.298 8.298 8.146 0.152 RESID 56 (H): N 118.426 118.426 117.776 0.650 RESID 56 (H): HA 4.317 4.317 4.220 0.097 RESID 56 (H): CA 60.732 60.732 60.498 0.234 RESID 56 (H): CB 30.530 30.530 29.707 0.823 RESID 56 (H): H 8.416 8.416 7.880 0.536 RESID 57 (H): N 121.197 121.197 119.817 1.380 RESID 57 (H): HA 4.318 4.318 4.603 -0.285 RESID 57 (H): CA 60.739 60.739 58.939 1.800 RESID 57 (H): CB 28.726 28.726 30.171 -1.444 RESID 57 (H): H 8.608 8.608 8.193 0.415 RESID 58 (Q): N 118.739 118.739 118.914 -0.175 RESID 58 (Q): HA 4.202 4.202 4.101 0.101 RESID 58 (Q): CA 59.507 59.507 59.760 -0.252 RESID 58 (Q): CB 29.111 29.111 28.915 0.196 RESID 58 (Q): H 9.206 9.206 8.227 0.979 RESID 59 (R): N 122.498 122.498 120.069 2.429 RESID 59 (R): HA 3.437 3.437 3.586 -0.149 RESID 59 (R): CA 60.361 60.361 59.687 0.674 RESID 59 (R): H 8.623 8.623 8.408 0.215 RESID 60 (S): N 114.930 114.930 115.550 -0.620 RESID 60 (S): HA 4.515 4.515 4.244 0.271 RESID 60 (S): CA 64.832 64.832 61.560 3.272 RESID 60 (S): CB 63.583 63.583 63.159 0.424 RESID 60 (S): H 7.993 7.993 8.669 -0.676 RESID 61 (R): N 124.417 124.417 122.642 1.775 RESID 61 (R): HA 4.204 4.204 4.165 0.039 RESID 61 (R): CA 58.852 58.852 59.141 -0.289 RESID 61 (R): CB 29.077 29.077 29.893 -0.816 RESID 61 (R): H 9.569 9.569 8.560 1.009 RESID 62 (Y): N 124.484 124.484 120.967 3.517 RESID 62 (Y): HA 4.676 4.676 4.286 0.390 RESID 62 (Y): CA 61.006 61.006 62.062 -1.056 RESID 62 (Y): CB 38.392 38.392 38.623 -0.231 RESID 62 (Y): H 8.622 8.622 8.191 0.431 RESID 63 (I): N 119.789 119.789 119.123 0.666 RESID 63 (I): HA 3.492 3.492 3.783 -0.291 RESID 63 (I): CA 65.693 65.693 65.714 -0.021 RESID 63 (I): CB 38.023 38.023 38.269 -0.246 RESID 63 (I): H 7.588 7.588 8.209 -0.621 RESID 64 (Y): N 120.485 120.485 121.464 -0.979 RESID 64 (Y): HA 4.577 4.577 4.264 0.313 RESID 64 (Y): CA 61.759 61.759 62.972 -1.213 RESID 64 (Y): CB 39.772 39.772 38.539 1.233 RESID 64 (Y): H 9.166 9.166 9.233 -0.067 RESID 65 (T): N 117.072 117.072 116.925 0.147 RESID 65 (T): HA 3.562 3.562 3.945 -0.383 RESID 65 (T): CA 67.016 67.016 67.617 -0.601 RESID 65 (T): CB 68.711 68.711 68.569 0.142 RESID 65 (T): H 8.987 8.987 8.837 0.150 RESID 66 (L): N 122.107 122.107 120.638 1.469 RESID 66 (L): HA 3.782 3.782 4.300 -0.518 RESID 66 (L): CA 58.476 58.476 58.038 0.438 RESID 66 (L): CB 43.183 43.183 41.040 2.143 RESID 66 (L): H 8.286 8.286 7.609 0.677 RESID 67 (Y): N 115.264 115.264 119.405 -4.141 RESID 67 (Y): HA 4.344 4.344 4.088 0.256 RESID 67 (Y): CA 60.830 60.830 61.515 -0.685 RESID 67 (Y): CB 40.376 40.376 39.490 0.886 RESID 67 (Y): H 7.983 7.983 8.386 -0.403 RESID 68 (Y): N 113.945 113.945 115.509 -1.564 RESID 68 (Y): HA 3.699 3.699 4.285 -0.586 RESID 68 (Y): CA 62.030 62.030 59.961 2.069 RESID 68 (Y): CB 38.046 38.046 38.768 -0.722 RESID 68 (Y): H 8.297 8.297 7.743 0.554 RESID 69 (K): N 114.346 114.346 117.410 -3.064 RESID 69 (K): HA 4.564 4.564 4.374 0.190 RESID 69 (K): CA 56.821 56.821 56.768 0.053 RESID 69 (K): CB 31.980 31.980 33.341 -1.361 RESID 69 (K): H 7.084 7.084 7.440 -0.356 RESID 70 (R): N 114.676 114.676 119.567 -4.891 RESID 70 (R): HA 4.251 4.251 4.153 0.098 RESID 70 (R): CA 56.314 56.314 56.654 -0.340 RESID 70 (R): CB 31.128 31.128 30.476 0.652 RESID 70 (R): H 8.178 8.178 7.831 0.347 RESID 71 (K): N 115.371 115.371 114.434 0.937 RESID 71 (K): HA 4.036 4.036 3.748 0.288 RESID 71 (K): CA 57.121 57.121 57.294 -0.173 RESID 71 (K): CB 28.897 28.897 29.154 -0.257 RESID 71 (K): H 6.843 6.843 7.833 -0.990 RESID 72 (A): N 117.701 117.701 121.050 -3.349 RESID 72 (A): HA 4.395 4.395 4.411 -0.016 RESID 72 (A): CA 52.597 52.597 51.944 0.653 RESID 72 (A): CB 21.560 21.560 19.984 1.576 RESID 72 (A): H 8.560 8.560 7.645 0.915 RESID 73 (I): N 107.605 107.605 117.584 -9.979 RESID 73 (I): CB 42.724 42.724 41.140 1.584 RESID 73 (I): H 7.074 7.074 7.410 -0.336 RESID 74 (S): N 118.425 118.425 117.608 0.817 RESID 74 (S): HA 4.484 4.484 4.877 -0.393 RESID 74 (S): CA 57.082 57.082 57.421 -0.339 RESID 74 (S): CB 65.396 65.396 65.049 0.347 RESID 74 (S): H 8.797 8.797 8.454 0.343 RESID 75 (K): N 121.891 121.891 125.645 -3.754 RESID 75 (K): HA 3.851 3.851 4.234 -0.383 RESID 75 (K): CA 59.624 59.624 60.234 -0.610 RESID 75 (K): CB 32.368 32.368 32.569 -0.201 RESID 75 (K): H 9.024 9.024 9.121 -0.097 RESID 76 (D): N 115.908 115.908 118.509 -2.601 RESID 76 (D): HA 4.423 4.423 4.412 0.011 RESID 76 (D): CA 57.362 57.362 57.512 -0.150 RESID 76 (D): CB 40.391 40.391 40.179 0.212 RESID 76 (D): H 8.161 8.161 8.472 -0.311 RESID 77 (L): N 121.705 121.705 121.099 0.606 RESID 77 (L): HA 4.180 4.180 4.151 0.029 RESID 77 (L): CA 57.818 57.818 57.820 -0.002 RESID 77 (L): H 8.345 8.345 7.710 0.635 RESID 78 (Y): N 121.511 121.511 119.876 1.635 RESID 78 (Y): HA 3.789 3.789 4.032 -0.243 RESID 78 (Y): CA 62.857 62.857 60.410 2.447 RESID 78 (Y): CB 38.369 38.369 37.832 0.537 RESID 78 (Y): H 8.598 8.598 8.650 -0.052 RESID 79 (D): N 117.189 117.189 119.728 -2.539 RESID 79 (D): HA 4.066 4.066 4.006 0.060 RESID 79 (D): CA 57.219 57.219 57.501 -0.282 RESID 79 (D): CB 40.003 40.003 40.676 -0.673 RESID 79 (D): H 9.106 9.106 8.556 0.550 RESID 80 (W): N 123.400 123.400 122.601 0.799 RESID 80 (W): HA 4.160 4.160 4.126 0.034 RESID 80 (W): CA 62.368 62.368 61.854 0.514 RESID 80 (W): CB 29.969 29.969 29.235 0.734 RESID 80 (W): H 7.931 7.931 8.250 -0.319 RESID 81 (L): N 119.674 119.674 118.909 0.765 RESID 81 (L): HA 3.971 3.971 2.437 1.534 RESID 81 (L): CA 58.294 58.294 58.330 -0.036 RESID 81 (L): CB 41.818 41.818 41.481 0.337 RESID 81 (L): H 8.814 8.814 7.837 0.977 RESID 82 (I): N 118.746 118.746 119.017 -0.271 RESID 82 (I): HA 3.861 3.861 3.729 0.132 RESID 82 (I): CA 62.734 62.734 63.372 -0.638 RESID 82 (I): CB 36.236 36.236 36.469 -0.233 RESID 82 (I): H 7.886 7.886 7.545 0.341 RESID 83 (K): N 124.819 124.819 118.058 6.761 RESID 83 (K): HA 3.911 3.911 4.167 -0.256 RESID 83 (K): CA 59.643 59.643 57.036 2.607 RESID 83 (K): CB 32.027 32.027 32.378 -0.351 RESID 83 (K): H 8.224 8.224 7.763 0.461 RESID 84 (E): N 115.404 115.404 118.343 -2.939 RESID 84 (E): HA 3.841 3.841 4.374 -0.533 RESID 84 (E): CA 55.582 55.582 54.711 0.871 RESID 84 (E): CB 29.459 29.459 28.901 0.558 RESID 84 (E): H 8.138 8.138 7.265 0.873 RESID 85 (K): N 111.563 111.563 118.446 -6.883 RESID 85 (K): HA 3.820 3.820 4.025 -0.205 RESID 85 (K): CA 57.890 57.890 57.344 0.546 RESID 85 (K): CB 28.005 28.005 30.710 -2.705 RESID 85 (K): H 7.719 7.719 7.980 -0.261 RESID 86 (Y): N 116.916 116.916 118.103 -1.187 RESID 86 (Y): HA 4.137 4.137 4.356 -0.219 RESID 86 (Y): CA 61.228 61.228 58.445 2.783 RESID 86 (Y): CB 39.535 39.535 41.157 -1.622 RESID 86 (Y): H 8.521 8.521 8.301 0.220 RESID 87 (A): N 113.715 113.715 119.166 -5.451 RESID 87 (A): HA 4.738 4.738 4.191 0.547 RESID 87 (A): CA 49.121 49.121 50.736 -1.615 RESID 87 (A): CB 23.295 23.295 21.979 1.316 RESID 87 (A): H 6.959 6.959 7.620 -0.661 RESID 88 (D): N 119.344 119.344 119.455 -0.111 RESID 88 (D): HA 4.544 4.544 4.964 -0.420 RESID 88 (D): CA 52.714 52.714 52.907 -0.193 RESID 88 (D): CB 41.845 41.845 42.558 -0.713 RESID 88 (D): H 7.870 7.870 8.744 -0.874 RESID 89 (K): N 125.312 125.312 126.662 -1.350 RESID 89 (K): HA 3.834 3.834 4.064 -0.230 RESID 89 (K): CA 59.409 59.409 59.760 -0.351 RESID 89 (K): CB 32.848 32.848 32.504 0.344 RESID 89 (K): H 8.467 8.467 8.779 -0.312 RESID 90 (L): N 119.899 119.899 120.414 -0.515 RESID 90 (L): HA 4.023 4.023 4.018 0.005 RESID 90 (L): CA 57.049 57.049 57.905 -0.856 RESID 90 (L): CB 41.099 41.099 41.690 -0.591 RESID 90 (L): H 8.076 8.076 7.927 0.149 RESID 91 (L): N 123.148 123.148 120.455 2.693 RESID 91 (L): HA 3.498 3.498 3.697 -0.199 RESID 91 (L): CA 56.971 56.971 57.758 -0.787 RESID 91 (L): CB 41.823 41.823 41.591 0.232 RESID 91 (L): H 7.120 7.120 8.094 -0.974 RESID 92 (I): N 116.780 116.780 118.892 -2.112 RESID 92 (I): HA 3.265 3.265 3.680 -0.415 RESID 92 (I): CA 65.178 65.178 65.474 -0.296 RESID 92 (I): CB 38.209 38.209 37.622 0.587 RESID 92 (I): H 7.384 7.384 7.904 -0.520 RESID 93 (A): N 117.061 117.061 121.723 -4.662 RESID 93 (A): HA 3.930 3.930 4.082 -0.152 RESID 93 (A): CA 54.839 54.839 55.171 -0.332 RESID 93 (A): CB 18.125 18.125 18.243 -0.118 RESID 93 (A): H 7.437 7.437 8.425 -0.988 RESID 94 (K): N 116.036 116.036 119.724 -3.688 RESID 94 (K): HA 3.803 3.803 3.879 -0.076 RESID 94 (K): CA 56.945 56.945 58.697 -1.752 RESID 94 (K): CB 31.047 31.047 31.601 -0.554 RESID 94 (K): H 7.012 7.012 7.709 -0.697 RESID 95 (W): N 118.700 118.700 116.851 1.849 RESID 95 (W): HA 4.814 4.814 4.571 0.243 RESID 95 (W): CA 57.136 57.136 59.983 -2.847 RESID 95 (W): CB 28.171 28.171 28.878 -0.707 RESID 95 (W): H 7.611 7.611 7.544 0.067 RESID 96 (R): N 113.031 113.031 116.742 -3.711 RESID 96 (R): HA 4.233 4.233 4.521 -0.288 RESID 96 (R): CA 56.234 56.234 56.134 0.100 RESID 96 (R): CB 30.245 30.245 30.407 -0.161 RESID 96 (R): H 7.066 7.066 7.547 -0.481 RESID 97 (K): N 123.252 123.252 119.932 3.320 RESID 97 (K): HA 4.634 4.634 4.526 0.108 RESID 97 (K): CA 54.937 54.937 57.157 -2.220 RESID 97 (K): CB 34.166 34.166 33.803 0.363 RESID 97 (K): H 8.467 8.467 8.099 0.368 RESID 98 (T): N 119.993 119.993 111.647 8.346 RESID 98 (T): HA 4.224 4.224 4.352 -0.128 RESID 98 (T): CA 64.670 64.670 62.377 2.293 RESID 98 (T): CB 69.200 69.200 69.381 -0.181 RESID 98 (T): H 8.329 8.329 8.196 0.133 RESID 99 (G): N 116.645 116.645 114.215 2.430 RESID 99 (G): CA 45.047 45.047 45.546 -0.499 RESID 99 (G): H 9.273 9.273 8.541 0.732 RESID 100 (Y): N 120.784 120.784 118.480 2.304 RESID 100 (Y): HA 4.704 4.704 4.638 0.066 RESID 100 (Y): CA 57.697 57.697 55.074 2.623 RESID 100 (Y): CB 39.413 39.413 36.541 2.872 RESID 100 (Y): H 8.457 8.457 8.194 0.263 RESID 101 (E): N 119.482 119.482 120.916 -1.434 RESID 101 (E): HA 4.601 4.601 4.178 0.423 RESID 101 (E): CA 61.207 61.207 58.926 2.281 RESID 101 (E): CB 29.648 29.648 29.952 -0.304 RESID 101 (E): H 9.836 9.836 8.223 1.613 RESID 102 (K): N 115.179 115.179 120.207 -5.028 RESID 102 (K): HA 4.295 4.295 4.552 -0.257 RESID 102 (K): CA 54.207 54.207 55.471 -1.264 RESID 102 (K): CB 32.489 32.489 32.796 -0.307 RESID 102 (K): H 8.291 8.291 8.018 0.273 RESID 103 (L): N 119.637 119.637 124.633 -4.996 RESID 103 (L): HA 4.385 4.385 4.827 -0.442 RESID 103 (L): CA 56.549 56.549 54.574 1.975 RESID 103 (L): CB 43.864 43.864 44.307 -0.443 RESID 103 (L): H 7.642 7.642 8.418 -0.776 RESID 104 (C): N 129.651 129.651 121.598 8.053 RESID 104 (C): HA 4.498 4.498 5.151 -0.653 RESID 104 (C): CA 58.076 58.076 58.437 -0.360 RESID 104 (C): CB 32.301 32.301 28.216 4.085 RESID 104 (C): H 8.638 8.638 8.981 -0.343 RESID 105 (C): N 120.206 120.206 118.218 1.988 RESID 105 (C): HA 4.806 4.806 4.764 0.042 RESID 105 (C): CA 58.271 58.271 56.931 1.340 RESID 105 (C): CB 32.062 32.062 30.178 1.883 RESID 105 (C): H 8.158 8.158 8.012 0.146 RESID 106 (L): N 115.513 115.513 120.940 -5.427 RESID 106 (L): HA 4.054 4.054 4.211 -0.157 RESID 106 (L): CA 56.110 56.110 56.684 -0.574 RESID 106 (L): CB 41.227 41.227 42.349 -1.122 RESID 106 (L): H 8.466 8.466 8.275 0.191 RESID 107 (R): N 122.711 122.711 118.735 3.976 RESID 107 (R): HA 3.993 3.993 4.521 -0.528 RESID 107 (R): CA 58.311 58.311 56.244 2.067 RESID 107 (R): CB 28.965 28.965 29.280 -0.315 RESID 107 (R): H 8.131 8.131 8.129 0.002 RESID 108 (C): N 119.055 119.055 117.988 1.067 RESID 108 (C): HA 4.101 4.101 4.707 -0.606 RESID 108 (C): CA 63.936 63.936 57.410 6.526 RESID 108 (C): CB 30.934 30.934 27.421 3.513 RESID 108 (C): H 8.010 8.010 7.877 0.133 RESID 109 (I): N 107.315 107.315 113.744 -6.429 RESID 109 (I): HA 4.684 4.684 4.457 0.227 RESID 109 (I): CA 60.483 60.483 60.807 -0.324 RESID 109 (I): CB 38.320 38.320 38.536 -0.216 RESID 109 (I): H 7.105 7.105 7.546 -0.441 RESID 110 (Q): N 122.468 122.468 120.313 2.155 RESID 110 (Q): HA 4.268 4.268 4.695 -0.427 RESID 110 (Q): CA 55.981 55.981 54.578 1.403 RESID 110 (Q): CB 29.656 29.656 32.280 -2.624 RESID 110 (Q): H 7.156 7.156 8.128 -0.972 RESID 111 (K): N 124.650 124.650 121.206 3.444 RESID 111 (K): HA 4.246 4.246 5.019 -0.773 RESID 111 (K): CA 56.546 56.546 55.166 1.380 RESID 111 (K): CB 32.846 32.846 35.380 -2.534 RESID 111 (K): H 8.522 8.522 8.453 0.069 RESID 112 (N): N 120.972 120.972 119.282 1.690 RESID 112 (N): HA 4.778 4.778 4.774 0.004 RESID 112 (N): CA 52.902 52.902 53.851 -0.949 RESID 112 (N): CB 39.328 39.328 39.790 -0.462 RESID 112 (N): H 8.360 8.360 8.815 -0.455 RESID 113 (E): N 121.710 121.710 119.805 1.905 RESID 113 (E): HA 4.248 4.248 4.686 -0.438 RESID 113 (E): CA 58.611 58.611 55.925 2.686 RESID 113 (E): CB 29.590 29.590 31.582 -1.992 RESID 113 (E): H 9.023 9.023 8.304 0.719 RESID 114 (T): N 112.186 112.186 112.378 -0.192 RESID 114 (T): HA 4.321 4.321 4.630 -0.309 RESID 114 (T): CA 63.161 63.161 62.215 0.946 RESID 114 (T): CB 69.481 69.481 68.292 1.189 RESID 114 (T): H 8.112 8.112 8.356 -0.244 RESID 115 (N): N 119.112 119.112 119.792 -0.680 RESID 115 (N): HA 4.829 4.829 4.855 -0.026 RESID 115 (N): CA 53.110 53.110 53.926 -0.816 RESID 115 (N): CB 38.659 38.659 39.672 -1.013 RESID 115 (N): H 8.047 8.047 8.926 -0.879 RESID 116 (N): N 117.175 117.175 118.809 -1.634 RESID 116 (N): HA 4.615 4.615 4.858 -0.243 RESID 116 (N): CA 53.965 53.965 52.593 1.372 RESID 116 (N): CB 38.173 38.173 39.139 -0.966 RESID 116 (N): H 8.364 8.364 8.280 0.084 RESID 117 (G): N 107.294 107.294 107.091 0.203 RESID 117 (G): CA 45.882 45.882 45.757 0.125 RESID 117 (G): H 8.264 8.264 8.442 -0.178 RESID 118 (S): N 115.475 115.475 118.255 -2.780 RESID 118 (S): HA 4.586 4.586 4.649 -0.063 RESID 118 (S): CA 57.974 57.974 58.688 -0.714 RESID 118 (S): CB 64.479 64.479 64.370 0.109 RESID 118 (S): H 7.905 7.905 8.313 -0.408 RESID 119 (T): N 111.360 111.360 115.403 -4.043 RESID 119 (T): HA 4.450 4.450 4.605 -0.155 RESID 119 (T): CA 61.215 61.215 61.009 0.206 RESID 119 (T): CB 70.569 70.569 71.155 -0.586 RESID 119 (T): H 8.044 8.044 7.824 0.220 RESID 120 (C): N 122.708 122.708 120.541 2.167 RESID 120 (C): HA 4.255 4.255 4.746 -0.491 RESID 120 (C): CA 61.469 61.469 57.675 3.795 RESID 120 (C): CB 30.892 30.892 29.463 1.429 RESID 120 (C): H 8.045 8.045 8.527 -0.482 RESID 121 (I): N 132.463 132.463 123.813 8.650 RESID 121 (I): HA 4.025 4.025 3.807 0.218 RESID 121 (I): CA 63.353 63.353 63.138 0.215 RESID 121 (I): CB 38.222 38.222 37.566 0.656 RESID 121 (I): H 8.237 8.237 8.416 -0.179 RESID 122 (C): N 123.931 123.931 117.289 6.642 RESID 122 (C): HA 4.233 4.233 4.206 0.027 RESID 122 (C): CA 60.230 60.230 60.420 -0.190 RESID 122 (C): CB 30.602 30.602 26.017 4.585 RESID 122 (C): H 9.355 9.355 7.538 1.817 RESID 123 (R): N 119.561 119.561 121.573 -2.012 RESID 123 (R): HA 4.150 4.150 4.315 -0.165 RESID 123 (R): CA 53.177 53.177 58.203 -5.026 RESID 123 (R): CB 27.961 27.961 30.743 -2.782 RESID 123 (R): H 7.677 7.677 7.458 0.219 RESID 124 (V): N 122.794 122.794 120.918 1.876 RESID 124 (V): HA 4.081 4.081 4.071 0.010 RESID 124 (V): CA 60.647 60.647 60.914 -0.267 RESID 124 (V): CB 32.857 32.857 31.988 0.869 RESID 124 (V): H 7.578 7.578 7.443 0.135 RESID 125 (P): HA 4.263 4.263 4.509 -0.246 RESID 125 (P): CA 63.268 63.268 62.240 1.028 RESID 125 (P): CB 32.379 32.379 32.816 -0.438 RESID 126 (R): N 128.350 128.350 118.953 9.397 RESID 126 (R): HA 3.912 3.912 4.098 -0.186 RESID 126 (R): CA 59.653 59.653 59.224 0.429 RESID 126 (R): CB 29.339 29.339 29.688 -0.349 RESID 126 (R): H 9.534 9.534 8.828 0.706 RESID 127 (A): N 119.169 119.169 122.008 -2.839 RESID 127 (A): HA 4.192 4.192 4.019 0.173 RESID 127 (A): CA 55.227 55.227 55.287 -0.060 RESID 127 (A): CB 18.363 18.363 18.119 0.244 RESID 127 (A): H 9.263 9.263 8.139 1.124 RESID 128 (Q): N 117.345 117.345 118.555 -1.210 RESID 128 (Q): HA 4.209 4.209 4.073 0.136 RESID 128 (Q): CA 58.506 58.506 58.780 -0.274 RESID 128 (Q): CB 28.220 28.220 28.392 -0.172 RESID 128 (Q): H 7.448 7.448 8.230 -0.782 RESID 129 (L): N 120.561 120.561 120.515 0.046 RESID 129 (L): HA 4.088 4.088 3.965 0.123 RESID 129 (L): CA 57.952 57.952 58.041 -0.090 RESID 129 (L): CB 41.817 41.817 41.983 -0.166 RESID 129 (L): H 7.622 7.622 7.559 0.063 RESID 130 (E): N 119.122 119.122 118.963 0.159 RESID 130 (E): HA 3.956 3.956 3.888 0.068 RESID 130 (E): CA 59.353 59.353 59.846 -0.493 RESID 130 (E): CB 29.337 29.337 29.346 -0.009 RESID 130 (E): H 8.656 8.656 8.665 -0.009 RESID 131 (E): N 121.469 121.469 119.158 2.311 RESID 131 (E): HA 4.163 4.163 3.990 0.173 RESID 131 (E): CA 59.288 59.288 59.812 -0.524 RESID 131 (E): CB 29.422 29.422 29.552 -0.130 RESID 131 (E): H 7.922 7.922 7.819 0.103 RESID 132 (E): N 119.241 119.241 118.808 0.433 RESID 132 (E): HA 3.998 3.998 4.025 -0.027 RESID 132 (E): CA 59.327 59.327 59.138 0.189 RESID 132 (E): CB 29.421 29.421 29.392 0.029 RESID 132 (E): H 8.099 8.099 7.572 0.527 RESID 133 (A): N 121.302 121.302 121.790 -0.488 RESID 133 (A): HA 4.053 4.053 3.938 0.115 RESID 133 (A): CA 54.973 54.973 55.418 -0.445 RESID 133 (A): CB 18.154 18.154 18.241 -0.087 RESID 133 (A): H 7.795 7.795 7.527 0.268 RESID 134 (R): N 118.757 118.757 118.491 0.266 RESID 134 (R): HA 4.143 4.143 4.071 0.072 RESID 134 (R): CA 59.438 59.438 58.669 0.769 RESID 134 (R): CB 30.148 30.148 29.654 0.494 RESID 134 (R): H 8.145 8.145 7.841 0.304 RESID 135 (K): N 119.496 119.496 119.372 0.124 RESID 135 (K): HA 4.073 4.073 4.178 -0.105 RESID 135 (K): CA 59.327 59.327 58.729 0.598 RESID 135 (K): CB 32.539 32.539 32.548 -0.009 RESID 135 (K): H 8.036 8.036 7.485 0.551 RESID 136 (K): N 116.645 116.645 117.194 -0.549 RESID 136 (K): HA 4.362 4.362 4.428 -0.066 RESID 136 (K): CA 56.575 56.575 55.434 1.141 RESID 136 (K): CB 33.629 33.629 32.432 1.197 RESID 136 (K): H 7.682 7.682 7.428 0.254 RESID 137 (G): N 109.349 109.349 108.862 0.487 RESID 137 (G): CA 46.358 46.358 46.214 0.144 RESID 137 (G): H 8.064 8.064 7.717 0.347 RESID 138 (T): N 112.870 112.870 113.315 -0.445 RESID 138 (T): HA 4.735 4.735 4.636 0.099 RESID 138 (T): CA 59.308 59.308 60.616 -1.308 RESID 138 (T): CB 70.755 70.755 70.497 0.258 RESID 138 (T): H 8.111 8.111 8.087 0.024 RESID 139 (Q): N 118.177 118.177 119.604 -1.427 RESID 139 (Q): HA 4.609 4.609 4.705 -0.096 RESID 139 (Q): CA 54.435 54.435 55.395 -0.960 RESID 139 (Q): CB 30.777 30.777 30.755 0.022 RESID 139 (Q): H 8.227 8.227 8.339 -0.112 RESID 140 (V): N 123.601 123.601 120.526 3.075 RESID 140 (V): HA 3.790 3.790 4.419 -0.629 RESID 140 (V): CA 63.934 63.934 61.480 2.454 RESID 140 (V): CB 32.154 32.154 33.266 -1.112 RESID 140 (V): H 8.839 8.839 8.228 0.611 RESID 141 (S): HA 4.524 4.524 4.683 -0.159 RESID 141 (S): CA 57.841 57.841 58.374 -0.533 RESID 141 (S): CB 64.174 64.174 64.134 0.040 RESID 142 (F): N 123.726 123.726 125.844 -2.118 RESID 142 (F): HA 4.458 4.458 4.877 -0.419 RESID 142 (F): CA 58.673 58.673 57.949 0.724 RESID 142 (F): CB 40.055 40.055 41.513 -1.458 RESID 142 (F): H 7.534 7.534 8.238 -0.704 RESID 143 (H): N 126.548 126.548 119.485 7.063 RESID 143 (H): HA 4.336 4.336 4.364 -0.028 RESID 143 (H): CA 56.837 56.837 56.228 0.609 RESID 143 (H): CB 31.949 31.949 32.849 -0.899 RESID 143 (H): H 8.308 8.308 7.478 0.830 RESID 144 (Q): N 115.094 115.094 115.597 -0.503 RESID 144 (Q): HA 4.433 4.433 4.726 -0.293 RESID 144 (Q): CA 54.210 54.210 53.238 0.972 RESID 144 (Q): CB 32.925 32.925 32.042 0.882 RESID 144 (Q): H 7.203 7.203 7.041 0.162 RESID 145 (C): N 123.088 123.088 118.994 4.094 RESID 145 (C): HA 4.961 4.961 5.066 -0.105 RESID 145 (C): CA 57.978 57.978 57.063 0.915 RESID 145 (C): CB 33.555 33.555 29.821 3.734 RESID 145 (C): H 8.668 8.668 8.423 0.245 RESID 146 (V): N 113.265 113.265 118.293 -5.028 RESID 146 (V): HA 4.238 4.238 4.198 0.040 RESID 146 (V): CA 64.001 64.001 64.797 -0.796 RESID 146 (V): CB 32.157 32.157 31.762 0.395 RESID 146 (V): H 8.198 8.198 8.368 -0.170 RESID 147 (H): N 120.556 120.556 119.190 1.366 RESID 147 (H): HA 4.604 4.604 4.316 0.288 RESID 147 (H): CA 58.708 58.708 58.287 0.421 RESID 147 (H): CB 32.204 32.204 29.227 2.977 RESID 147 (H): H 7.151 7.151 8.318 -1.167 RESID 148 (C): N 112.110 112.110 112.221 -0.111 RESID 148 (C): HA 4.889 4.889 4.709 0.180 RESID 148 (C): CA 57.952 57.952 55.735 2.217 RESID 148 (C): CB 32.956 32.956 30.231 2.725 RESID 148 (C): H 7.413 7.413 7.239 0.174 RESID 149 (G): N 112.797 112.797 108.180 4.617 RESID 149 (G): CA 45.327 45.327 44.377 0.950 RESID 149 (G): H 6.949 6.949 8.310 -1.361 RESID 150 (C): N 127.277 127.277 119.637 7.640 RESID 150 (C): HA 3.932 3.932 4.543 -0.611 RESID 150 (C): CA 61.362 61.362 57.236 4.125 RESID 150 (C): CB 30.632 30.632 29.648 0.984 RESID 150 (C): H 8.240 8.240 7.133 1.107 RESID 151 (R): N 125.476 125.476 126.816 -1.340 RESID 151 (R): HA 4.775 4.775 4.318 0.457 RESID 151 (R): CA 56.164 56.164 55.118 1.046 RESID 151 (R): CB 30.354 30.354 29.238 1.116 RESID 151 (R): H 8.492 8.492 8.671 -0.179 RESID 152 (G): N 117.275 117.275 108.272 9.003 RESID 152 (G): CA 45.523 45.523 45.450 0.073 RESID 152 (G): H 9.812 9.812 7.697 2.115 RESID 153 (C): N 126.187 126.187 118.994 7.193 RESID 153 (C): HA 4.842 4.842 4.785 0.057 RESID 153 (C): CA 57.130 57.130 55.757 1.373 RESID 153 (C): CB 31.368 31.368 27.785 3.583 RESID 153 (C): H 8.930 8.930 8.141 0.789 RESID 154 (A): N 125.869 125.869 125.551 0.318 RESID 154 (A): HA 4.159 4.159 5.056 -0.897 RESID 154 (A): CA 53.187 53.187 51.239 1.948 RESID 154 (A): CB 18.937 18.937 21.410 -2.473 RESID 154 (A): H 8.616 8.616 8.494 0.122 RESID 155 (S): N 116.724 116.724 118.394 -1.670 RESID 155 (S): HA 4.283 4.283 4.623 -0.340 RESID 155 (S): CA 60.136 60.136 58.655 1.481 RESID 155 (S): CB 63.575 63.575 63.623 -0.048 RESID 155 (S): H 9.358 9.358 8.820 0.538 RESID 156 (T): N 111.893 111.893 110.994 0.899 RESID 156 (T): HA 4.358 4.358 4.398 -0.040 RESID 156 (T): CA 61.264 61.264 62.478 -1.214 RESID 156 (T): CB 69.999 69.999 70.011 -0.012 RESID 156 (T): H 7.638 7.638 7.836 -0.198 N HA C CA CB H RESID 1 (S): -1.242 0.143 ----- 0.423 -0.985 0.126 RESID 2 (P): ----- -0.070 ----- 0.090 0.006 ----- RESID 3 (R): -2.863 -0.267 ----- 0.447 0.176 -0.113 RESID 4 (I): 1.474 -0.208 ----- 0.046 -0.939 0.298 RESID 5 (K): 0.364 -0.210 ----- 0.542 -1.247 0.104 RESID 6 (T): 0.134 -0.178 ----- 0.153 -0.150 -0.165 RESID 7 (R): -0.516 -0.230 ----- 0.118 -0.169 -0.245 RESID 8 (R): 0.648 0.003 ----- -0.352 -0.141 -0.351 RESID 9 (S): 4.935 -0.132 ----- 0.805 -0.016 0.353 RESID 10 (K): 0.700 -0.012 ----- 0.744 -0.478 -0.040 RESID 11 (P): ----- -0.124 ----- 0.592 -0.617 ----- RESID 12 (A): 1.560 -0.227 ----- -0.101 1.041 0.220 RESID 13 (P): ----- -0.218 ----- 0.247 0.224 ----- RESID 14 (D): -1.060 0.090 ----- -1.584 0.744 -0.488 RESID 15 (G): 4.905 ----- ----- -1.697 ----- 0.197 RESID 16 (F): 0.456 -0.139 ----- 1.236 0.528 -0.178 RESID 17 (E): -3.745 -0.056 ----- -0.137 -0.870 0.930 RESID 18 (K): -1.641 0.088 ----- -0.384 -0.188 -0.521 RESID 19 (I): -0.118 0.029 ----- 1.227 0.785 -0.483 RESID 20 (K): 1.939 0.052 ----- 1.595 -0.290 0.403 RESID 21 (P): ----- -0.217 ----- 1.855 -0.642 ----- RESID 22 (T): -0.278 -0.218 ----- -0.398 0.329 -0.997 RESID 23 (L): -0.596 0.505 ----- 0.801 -1.140 0.305 RESID 24 (T): 5.452 0.165 ----- -0.222 0.172 1.693 RESID 25 (D): 1.546 0.117 ----- 1.021 -0.415 0.016 RESID 26 (F): -3.009 0.328 ----- 0.698 0.644 -0.040 RESID 27 (E): 1.617 0.065 ----- 0.306 0.631 0.149 RESID 28 (I): 2.621 -0.153 ----- 0.264 -0.278 0.804 RESID 29 (Q): -1.194 0.047 ----- 0.639 1.091 0.625 RESID 30 (L): 1.420 -0.118 ----- 0.596 0.186 0.004 RESID 31 (R): 1.808 0.069 ----- -0.113 0.667 0.169 RESID 32 (D): -0.968 0.094 ----- -0.474 -0.108 0.641 RESID 33 (A): 0.263 0.385 ----- -0.812 0.173 0.653 RESID 34 (Q): -3.071 0.236 ----- -2.266 1.154 -0.298 RESID 35 (K): 1.779 0.203 ----- -1.935 0.835 -0.716 RESID 36 (D): 1.573 0.065 ----- -2.158 0.437 0.633 RESID 37 (K): 3.645 0.272 ----- -1.846 0.278 0.782 RESID 38 (S): 3.121 -0.169 ----- 1.537 0.666 0.738 RESID 39 (S): 1.461 -0.007 ----- 0.616 -0.195 0.502 RESID 40 (K): -1.602 0.282 ----- -0.286 0.771 -0.402 RESID 41 (L): 2.299 -0.614 ----- 0.714 0.450 -0.009 RESID 42 (A): -0.471 -0.208 ----- 0.419 -0.035 -0.367 RESID 43 (A): 0.157 -0.314 ----- 1.194 -0.723 0.628 RESID 44 (K): -0.960 0.401 ----- -0.419 1.217 -0.150 RESID 45 (S): 2.748 -0.258 ----- -1.281 -0.310 -0.134 RESID 46 (N): 0.360 0.200 ----- -1.825 -0.250 -0.011 RESID 47 (E): 0.613 0.387 ----- 0.317 0.085 -0.327 RESID 48 (Q): 0.263 0.207 ----- 0.273 0.719 0.511 RESID 49 (L): 0.036 0.266 ----- -0.455 -0.485 0.271 RESID 50 (W): 1.600 0.083 ----- 0.504 0.902 0.784 RESID 51 (E): 0.877 0.059 ----- 0.715 0.379 0.424 RESID 52 (I): -1.190 -0.049 ----- 0.217 0.386 0.175 RESID 53 (M): 1.279 0.338 ----- -0.363 0.022 0.760 RESID 54 (Q): 2.067 0.266 ----- 0.290 -1.061 0.374 RESID 55 (L): 2.619 0.114 ----- 0.487 0.861 0.152 RESID 56 (H): 0.650 0.097 ----- 0.234 0.823 0.536 RESID 57 (H): 1.380 -0.285 ----- 1.800 -1.444 0.415 RESID 58 (Q): -0.175 0.101 ----- -0.252 0.196 0.979 RESID 59 (R): 2.429 -0.149 ----- 0.674 ----- 0.215 RESID 60 (S): -0.620 0.271 ----- 3.272 0.424 -0.676 RESID 61 (R): 1.775 0.039 ----- -0.289 -0.816 1.009 RESID 62 (Y): 3.517 0.390 ----- -1.056 -0.231 0.431 RESID 63 (I): 0.666 -0.291 ----- -0.021 -0.246 -0.621 RESID 64 (Y): -0.979 0.313 ----- -1.213 1.233 -0.067 RESID 65 (T): 0.147 -0.383 ----- -0.601 0.142 0.150 RESID 66 (L): 1.469 -0.518 ----- 0.438 2.143 0.677 RESID 67 (Y): -4.141 0.256 ----- -0.685 0.886 -0.403 RESID 68 (Y): -1.564 -0.586 ----- 2.069 -0.722 0.554 RESID 69 (K): -3.064 0.190 ----- 0.053 -1.361 -0.356 RESID 70 (R): -4.891 0.098 ----- -0.340 0.652 0.347 RESID 71 (K): 0.937 0.288 ----- -0.173 -0.257 -0.990 RESID 72 (A): -3.349 -0.016 ----- 0.653 1.576 0.915 RESID 73 (I): -9.979 ----- ----- ----- 1.584 -0.336 RESID 74 (S): 0.817 -0.393 ----- -0.339 0.347 0.343 RESID 75 (K): -3.754 -0.383 ----- -0.610 -0.201 -0.097 RESID 76 (D): -2.601 0.011 ----- -0.150 0.212 -0.311 RESID 77 (L): 0.606 0.029 ----- -0.002 ----- 0.635 RESID 78 (Y): 1.635 -0.243 ----- 2.447 0.537 -0.052 RESID 79 (D): -2.539 0.060 ----- -0.282 -0.673 0.550 RESID 80 (W): 0.799 0.034 ----- 0.514 0.734 -0.319 RESID 81 (L): 0.765 1.534 ----- -0.036 0.337 0.977 RESID 82 (I): -0.271 0.132 ----- -0.638 -0.233 0.341 RESID 83 (K): 6.761 -0.256 ----- 2.607 -0.351 0.461 RESID 84 (E): -2.939 -0.533 ----- 0.871 0.558 0.873 RESID 85 (K): -6.883 -0.205 ----- 0.546 -2.705 -0.261 RESID 86 (Y): -1.187 -0.219 ----- 2.783 -1.622 0.220 RESID 87 (A): -5.451 0.547 ----- -1.615 1.316 -0.661 RESID 88 (D): -0.111 -0.420 ----- -0.193 -0.713 -0.874 RESID 89 (K): -1.350 -0.230 ----- -0.351 0.344 -0.312 RESID 90 (L): -0.515 0.005 ----- -0.856 -0.591 0.149 RESID 91 (L): 2.693 -0.199 ----- -0.787 0.232 -0.974 RESID 92 (I): -2.112 -0.415 ----- -0.296 0.587 -0.520 RESID 93 (A): -4.662 -0.152 ----- -0.332 -0.118 -0.988 RESID 94 (K): -3.688 -0.076 ----- -1.752 -0.554 -0.697 RESID 95 (W): 1.849 0.243 ----- -2.847 -0.707 0.067 RESID 96 (R): -3.711 -0.288 ----- 0.100 -0.161 -0.481 RESID 97 (K): 3.320 0.108 ----- -2.220 0.363 0.368 RESID 98 (T): 8.346 -0.128 ----- 2.293 -0.181 0.133 RESID 99 (G): 2.430 ----- ----- -0.499 ----- 0.732 RESID 100 (Y): 2.304 0.066 ----- 2.623 2.872 0.263 RESID 101 (E): -1.434 0.423 ----- 2.281 -0.304 1.613 RESID 102 (K): -5.028 -0.257 ----- -1.264 -0.307 0.273 RESID 103 (L): -4.996 -0.442 ----- 1.975 -0.443 -0.776 RESID 104 (C): 8.053 -0.653 ----- -0.360 4.085 -0.343 RESID 105 (C): 1.988 0.042 ----- 1.340 1.883 0.146 RESID 106 (L): -5.427 -0.157 ----- -0.574 -1.122 0.191 RESID 107 (R): 3.976 -0.528 ----- 2.067 -0.315 0.002 RESID 108 (C): 1.067 -0.606 ----- 6.526 3.513 0.133 RESID 109 (I): -6.429 0.227 ----- -0.324 -0.216 -0.441 RESID 110 (Q): 2.155 -0.427 ----- 1.403 -2.624 -0.972 RESID 111 (K): 3.444 -0.773 ----- 1.380 -2.534 0.069 RESID 112 (N): 1.690 0.004 ----- -0.949 -0.462 -0.455 RESID 113 (E): 1.905 -0.438 ----- 2.686 -1.992 0.719 RESID 114 (T): -0.192 -0.309 ----- 0.946 1.189 -0.244 RESID 115 (N): -0.680 -0.026 ----- -0.816 -1.013 -0.879 RESID 116 (N): -1.634 -0.243 ----- 1.372 -0.966 0.084 RESID 117 (G): 0.203 ----- ----- 0.125 ----- -0.178 RESID 118 (S): -2.780 -0.063 ----- -0.714 0.109 -0.408 RESID 119 (T): -4.043 -0.155 ----- 0.206 -0.586 0.220 RESID 120 (C): 2.167 -0.491 ----- 3.795 1.429 -0.482 RESID 121 (I): 8.650 0.218 ----- 0.215 0.656 -0.179 RESID 122 (C): 6.642 0.027 ----- -0.190 4.585 1.817 RESID 123 (R): -2.012 -0.165 ----- -5.026 -2.782 0.219 RESID 124 (V): 1.876 0.010 ----- -0.267 0.869 0.135 RESID 125 (P): ----- -0.246 ----- 1.028 -0.438 ----- RESID 126 (R): 9.397 -0.186 ----- 0.429 -0.349 0.706 RESID 127 (A): -2.839 0.173 ----- -0.060 0.244 1.124 RESID 128 (Q): -1.210 0.136 ----- -0.274 -0.172 -0.782 RESID 129 (L): 0.046 0.123 ----- -0.090 -0.166 0.063 RESID 130 (E): 0.159 0.068 ----- -0.493 -0.009 -0.009 RESID 131 (E): 2.311 0.173 ----- -0.524 -0.130 0.103 RESID 132 (E): 0.433 -0.027 ----- 0.189 0.029 0.527 RESID 133 (A): -0.488 0.115 ----- -0.445 -0.087 0.268 RESID 134 (R): 0.266 0.072 ----- 0.769 0.494 0.304 RESID 135 (K): 0.124 -0.105 ----- 0.598 -0.009 0.551 RESID 136 (K): -0.549 -0.066 ----- 1.141 1.197 0.254 RESID 137 (G): 0.487 ----- ----- 0.144 ----- 0.347 RESID 138 (T): -0.445 0.099 ----- -1.308 0.258 0.024 RESID 139 (Q): -1.427 -0.096 ----- -0.960 0.022 -0.112 RESID 140 (V): 3.075 -0.629 ----- 2.454 -1.112 0.611 RESID 141 (S): ----- -0.159 ----- -0.533 0.040 ----- RESID 142 (F): -2.118 -0.419 ----- 0.724 -1.458 -0.704 RESID 143 (H): 7.063 -0.028 ----- 0.609 -0.899 0.830 RESID 144 (Q): -0.503 -0.293 ----- 0.972 0.882 0.162 RESID 145 (C): 4.094 -0.105 ----- 0.915 3.734 0.245 RESID 146 (V): -5.028 0.040 ----- -0.796 0.395 -0.170 RESID 147 (H): 1.366 0.288 ----- 0.421 2.977 -1.167 RESID 148 (C): -0.111 0.180 ----- 2.217 2.725 0.174 RESID 149 (G): 4.617 ----- ----- 0.950 ----- -1.361 RESID 150 (C): 7.640 -0.611 ----- 4.125 0.984 1.107 RESID 151 (R): -1.340 0.457 ----- 1.046 1.116 -0.179 RESID 152 (G): 9.003 ----- ----- 0.073 ----- 2.115 RESID 153 (C): 7.193 0.057 ----- 1.373 3.583 0.789 RESID 154 (A): 0.318 -0.897 ----- 1.948 -2.473 0.122 RESID 155 (S): -1.670 -0.340 ----- 1.481 -0.048 0.538 RESID 156 (T): 0.899 -0.040 ----- -1.214 -0.012 -0.198 DATA CS_STAT_INFO N RMS: 3.223 ppm Count: 150 Average Difference: -0.390 +/- 3.210 ppm DATA CS_STAT_INFO HA RMS: 0.341 ppm Count: 163 Average Difference: 0.043 +/- 0.339 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.378 ppm Count: 156 Average Difference: -0.254 +/- 1.359 ppm DATA CS_STAT_INFO CB RMS: 1.194 ppm Count: 148 Average Difference: -0.155 +/- 1.188 ppm DATA CS_STAT_INFO HN RMS: 0.596 ppm Count: 150 Average Difference: -0.115 +/- 0.586 ppm ############################################################################ For conformer 21: Atom Original Corrected SPARTA Difference RESID 0 (G): CA 43.750 43.750 44.702 -0.952 RESID 1 (S): N 117.201 117.201 118.683 -1.482 RESID 1 (S): HA 4.809 4.809 4.814 -0.005 RESID 1 (S): CA 56.525 56.525 55.304 1.221 RESID 1 (S): CB 63.385 63.385 63.707 -0.322 RESID 1 (S): H 8.381 8.381 8.562 -0.181 RESID 2 (P): HA 4.468 4.468 4.538 -0.070 RESID 2 (P): CA 63.292 63.292 62.966 0.326 RESID 2 (P): CB 32.174 32.174 32.057 0.117 RESID 3 (R): N 121.649 121.649 123.954 -2.305 RESID 3 (R): HA 4.324 4.324 4.614 -0.290 RESID 3 (R): CA 56.226 56.226 55.722 0.504 RESID 3 (R): CB 30.732 30.732 30.655 0.077 RESID 3 (R): H 8.428 8.428 8.484 -0.056 RESID 4 (I): N 122.500 122.500 124.404 -1.904 RESID 4 (I): HA 4.181 4.181 4.369 -0.188 RESID 4 (I): CA 60.943 60.943 61.126 -0.183 RESID 4 (I): CB 38.751 38.751 39.971 -1.220 RESID 4 (I): H 8.165 8.165 8.482 -0.317 RESID 5 (K): N 126.237 126.237 125.369 0.868 RESID 5 (K): HA 4.402 4.402 4.471 -0.069 RESID 5 (K): CA 56.422 56.422 56.402 0.020 RESID 5 (K): CB 33.130 33.130 32.879 0.251 RESID 5 (K): H 8.500 8.500 8.498 0.002 RESID 6 (T): N 116.495 116.495 113.499 2.996 RESID 6 (T): HA 4.323 4.323 4.542 -0.219 RESID 6 (T): CA 61.918 61.918 61.412 0.506 RESID 6 (T): CB 69.963 69.963 69.610 0.353 RESID 6 (T): H 8.194 8.194 7.759 0.435 RESID 7 (R): N 124.128 124.128 125.717 -1.589 RESID 7 (R): HA 4.396 4.396 4.548 -0.152 RESID 7 (R): CA 56.128 56.128 55.858 0.270 RESID 7 (R): CB 30.953 30.953 31.220 -0.267 RESID 7 (R): H 8.458 8.458 8.574 -0.116 RESID 8 (R): N 123.384 123.384 122.698 0.686 RESID 8 (R): HA 4.424 4.424 4.623 -0.199 RESID 8 (R): CA 56.011 56.011 56.316 -0.305 RESID 8 (R): CB 31.058 31.058 30.489 0.569 RESID 8 (R): H 8.526 8.526 8.767 -0.241 RESID 9 (S): N 118.446 118.446 116.551 1.895 RESID 9 (S): HA 4.473 4.473 4.534 -0.061 RESID 9 (S): CA 58.568 58.568 58.680 -0.112 RESID 9 (S): CB 63.986 63.986 63.204 0.782 RESID 9 (S): H 8.450 8.450 8.567 -0.117 RESID 10 (K): N 124.117 124.117 123.999 0.118 RESID 10 (K): HA 4.673 4.673 4.905 -0.232 RESID 10 (K): CA 54.412 54.412 53.666 0.746 RESID 10 (K): CB 32.693 32.693 33.766 -1.073 RESID 10 (K): H 8.426 8.426 8.370 0.056 RESID 11 (P): HA 4.360 4.360 4.492 -0.132 RESID 11 (P): CA 62.861 62.861 62.511 0.350 RESID 11 (P): CB 32.106 32.106 32.603 -0.497 RESID 12 (A): N 124.420 124.420 122.981 1.439 RESID 12 (A): HA 2.889 2.889 3.321 -0.432 RESID 12 (A): CA 49.735 49.735 48.714 1.021 RESID 12 (A): CB 18.066 18.066 17.294 0.772 RESID 12 (A): H 7.890 7.890 7.753 0.137 RESID 13 (P): HA 4.207 4.207 4.451 -0.244 RESID 13 (P): CA 62.111 62.111 61.933 0.178 RESID 13 (P): CB 32.582 32.582 32.538 0.044 RESID 14 (D): N 119.535 119.535 120.140 -0.605 RESID 14 (D): HA 4.379 4.379 4.287 0.092 RESID 14 (D): CA 56.427 56.427 57.400 -0.973 RESID 14 (D): CB 41.177 41.177 40.773 0.404 RESID 14 (D): H 8.206 8.206 8.640 -0.434 RESID 15 (G): N 113.273 113.273 107.732 5.541 RESID 15 (G): CA 45.146 45.146 46.696 -1.550 RESID 15 (G): H 8.723 8.723 8.449 0.274 RESID 16 (F): N 123.113 123.113 122.747 0.366 RESID 16 (F): HA 4.125 4.125 4.272 -0.147 RESID 16 (F): CA 60.715 60.715 59.497 1.218 RESID 16 (F): CB 39.639 39.639 39.158 0.481 RESID 16 (F): H 8.127 8.127 8.314 -0.187 RESID 17 (E): N 115.695 115.695 119.324 -3.629 RESID 17 (E): HA 3.768 3.768 3.884 -0.116 RESID 17 (E): CA 59.234 59.234 59.435 -0.201 RESID 17 (E): CB 28.495 28.495 29.331 -0.836 RESID 17 (E): H 9.088 9.088 8.112 0.976 RESID 18 (K): N 115.887 115.887 117.498 -1.611 RESID 18 (K): HA 4.165 4.165 4.077 0.088 RESID 18 (K): CA 58.249 58.249 58.689 -0.440 RESID 18 (K): CB 32.725 32.725 32.816 -0.091 RESID 18 (K): H 7.285 7.285 7.799 -0.514 RESID 19 (I): N 110.277 110.277 110.864 -0.587 RESID 19 (I): HA 4.722 4.722 4.678 0.044 RESID 19 (I): CA 61.093 61.093 60.069 1.024 RESID 19 (I): CB 39.139 39.139 38.170 0.969 RESID 19 (I): H 7.031 7.031 7.521 -0.490 RESID 20 (K): N 124.540 124.540 122.376 2.164 RESID 20 (K): HA 3.603 3.603 3.723 -0.120 RESID 20 (K): CA 60.917 60.917 60.278 0.639 RESID 20 (K): CB 30.210 30.210 30.754 -0.544 RESID 20 (K): H 7.666 7.666 7.365 0.301 RESID 21 (P): HA 4.292 4.292 4.544 -0.252 RESID 21 (P): CA 66.990 66.990 65.322 1.668 RESID 21 (P): CB 30.779 30.779 31.521 -0.742 RESID 22 (T): N 114.917 114.917 115.397 -0.480 RESID 22 (T): HA 3.866 3.866 4.059 -0.193 RESID 22 (T): CA 66.575 66.575 66.559 0.016 RESID 22 (T): CB 68.731 68.731 68.514 0.217 RESID 22 (T): H 7.331 7.331 8.247 -0.916 RESID 23 (L): N 120.152 120.152 120.359 -0.207 RESID 23 (L): HA 4.397 4.397 3.965 0.432 RESID 23 (L): CA 58.740 58.740 57.793 0.947 RESID 23 (L): CB 40.489 40.489 41.879 -1.390 RESID 23 (L): H 7.991 7.991 7.521 0.470 RESID 24 (T): N 119.365 119.365 115.022 4.343 RESID 24 (T): HA 4.095 4.095 3.967 0.128 RESID 24 (T): CA 66.834 66.834 66.117 0.717 RESID 24 (T): CB 68.614 68.614 68.140 0.474 RESID 24 (T): H 9.175 9.175 7.597 1.578 RESID 25 (D): N 122.865 122.865 121.558 1.307 RESID 25 (D): HA 4.483 4.483 4.407 0.076 RESID 25 (D): CA 58.158 58.158 57.527 0.631 RESID 25 (D): CB 40.329 40.329 40.546 -0.217 RESID 25 (D): H 7.714 7.714 7.758 -0.043 RESID 26 (F): N 116.182 116.182 119.011 -2.829 RESID 26 (F): HA 4.457 4.457 4.184 0.273 RESID 26 (F): CA 62.531 62.531 61.824 0.707 RESID 26 (F): CB 39.468 39.468 38.921 0.547 RESID 26 (F): H 7.816 7.816 7.926 -0.110 RESID 27 (E): N 120.107 120.107 117.726 2.381 RESID 27 (E): HA 4.113 4.113 4.057 0.056 RESID 27 (E): CA 59.852 59.852 59.276 0.576 RESID 27 (E): CB 29.692 29.692 29.357 0.335 RESID 27 (E): H 8.068 8.068 8.109 -0.041 RESID 28 (I): N 121.494 121.494 118.413 3.081 RESID 28 (I): HA 3.718 3.718 3.922 -0.204 RESID 28 (I): CA 65.002 65.002 64.285 0.717 RESID 28 (I): CB 38.023 38.023 38.337 -0.314 RESID 28 (I): H 8.531 8.531 7.738 0.793 RESID 29 (Q): N 118.941 118.941 119.947 -1.006 RESID 29 (Q): HA 4.180 4.180 4.170 0.010 RESID 29 (Q): CA 59.507 59.507 58.681 0.826 RESID 29 (Q): CB 29.783 29.783 28.461 1.322 RESID 29 (Q): H 8.117 8.117 7.521 0.596 RESID 30 (L): N 121.724 121.724 120.333 1.391 RESID 30 (L): HA 4.032 4.032 4.152 -0.120 RESID 30 (L): CA 58.333 58.333 57.670 0.663 RESID 30 (L): CB 42.339 42.339 42.076 0.263 RESID 30 (L): H 8.677 8.677 8.688 -0.011 RESID 31 (R): N 120.629 120.629 118.662 1.967 RESID 31 (R): HA 4.105 4.105 4.051 0.054 RESID 31 (R): CA 59.340 59.340 59.229 0.111 RESID 31 (R): CB 30.044 30.044 29.354 0.690 RESID 31 (R): H 8.227 8.227 7.939 0.288 RESID 32 (D): N 120.233 120.233 121.356 -1.123 RESID 32 (D): HA 4.484 4.484 4.404 0.080 RESID 32 (D): CA 57.199 57.199 57.761 -0.562 RESID 32 (D): CB 40.202 40.202 40.173 0.029 RESID 32 (D): H 8.407 8.407 7.797 0.610 RESID 33 (A): N 121.939 121.939 122.065 -0.126 RESID 33 (A): HA 4.321 4.321 4.087 0.234 RESID 33 (A): CA 54.207 54.207 55.120 -0.913 RESID 33 (A): CB 18.738 18.738 18.402 0.336 RESID 33 (A): H 8.057 8.057 7.530 0.527 RESID 34 (Q): N 114.736 114.736 117.291 -2.555 RESID 34 (Q): HA 4.248 4.248 4.052 0.196 RESID 34 (Q): CA 56.567 56.567 58.857 -2.290 RESID 34 (Q): CB 29.743 29.743 28.878 0.865 RESID 34 (Q): H 7.746 7.746 8.091 -0.345 RESID 35 (K): N 120.534 120.534 118.097 2.437 RESID 35 (K): HA 4.232 4.232 4.225 0.007 RESID 35 (K): CA 57.427 57.427 58.439 -1.012 RESID 35 (K): CB 32.887 32.887 32.697 0.190 RESID 35 (K): H 7.570 7.570 7.891 -0.321 RESID 36 (D): N 120.943 120.943 120.307 0.636 RESID 36 (D): HA 4.595 4.595 4.356 0.239 RESID 36 (D): CA 54.983 54.983 57.282 -2.299 RESID 36 (D): CB 41.129 41.129 41.163 -0.034 RESID 36 (D): H 8.375 8.375 8.362 0.013 RESID 37 (K): N 122.598 122.598 117.846 4.752 RESID 37 (K): HA 4.365 4.365 4.076 0.289 RESID 37 (K): CA 56.725 56.725 58.679 -1.954 RESID 37 (K): CB 32.823 32.823 32.684 0.139 RESID 37 (K): H 8.446 8.446 7.314 1.132 RESID 38 (S): N 115.849 115.849 112.304 3.545 RESID 38 (S): HA 4.423 4.423 4.606 -0.183 RESID 38 (S): CA 59.193 59.193 57.731 1.462 RESID 38 (S): CB 63.744 63.744 62.658 1.086 RESID 38 (S): H 8.392 8.392 7.596 0.796 RESID 39 (S): N 117.258 117.258 116.177 1.081 RESID 39 (S): HA 4.445 4.445 4.564 -0.119 RESID 39 (S): CA 58.933 58.933 59.573 -0.640 RESID 39 (S): CB 63.711 63.711 63.882 -0.171 RESID 39 (S): H 8.283 8.283 7.841 0.442 RESID 40 (K): N 122.427 122.427 121.636 0.791 RESID 40 (K): HA 4.321 4.321 4.354 -0.033 RESID 40 (K): CA 56.847 56.847 56.450 0.397 RESID 40 (K): CB 32.764 32.764 33.666 -0.902 RESID 40 (K): H 8.263 8.263 7.735 0.528 RESID 41 (L): N 121.281 121.281 120.112 1.169 RESID 41 (L): HA 4.308 4.308 3.959 0.348 RESID 41 (L): CA 55.335 55.335 55.145 0.190 RESID 41 (L): CB 42.212 42.212 41.082 1.130 RESID 41 (L): H 8.068 8.068 7.703 0.365 RESID 42 (A): N 123.964 123.964 127.585 -3.621 RESID 42 (A): HA 4.274 4.274 4.523 -0.249 RESID 42 (A): CA 52.851 52.851 51.567 1.284 RESID 42 (A): CB 19.135 19.135 20.711 -1.576 RESID 42 (A): H 8.111 8.111 8.279 -0.168 RESID 43 (A): N 122.146 122.146 121.269 0.877 RESID 43 (A): HA 4.297 4.297 4.582 -0.285 RESID 43 (A): CA 52.727 52.727 51.625 1.102 RESID 43 (A): CB 19.318 19.318 19.425 -0.107 RESID 43 (A): H 8.101 8.101 8.000 0.101 RESID 44 (K): N 119.454 119.454 118.514 0.940 RESID 44 (K): HA 4.349 4.349 3.994 0.355 RESID 44 (K): CA 56.267 56.267 56.730 -0.463 RESID 44 (K): CB 32.825 32.825 31.287 1.538 RESID 44 (K): H 8.198 8.198 8.357 -0.159 RESID 45 (S): N 116.660 116.660 114.599 2.061 RESID 45 (S): HA 4.368 4.368 4.407 -0.039 RESID 45 (S): CA 58.477 58.477 59.659 -1.182 RESID 45 (S): CB 64.063 64.063 63.493 0.570 RESID 45 (S): H 8.251 8.251 8.260 -0.009 RESID 46 (N): N 120.516 120.516 119.950 0.566 RESID 46 (N): HA 4.361 4.361 4.270 0.091 RESID 46 (N): CA 54.657 54.657 55.635 -0.978 RESID 46 (N): CB 37.649 37.649 37.769 -0.120 RESID 46 (N): H 8.498 8.498 8.488 0.010 RESID 47 (E): N 117.964 117.964 117.476 0.488 RESID 47 (E): HA 3.350 3.350 3.024 0.326 RESID 47 (E): CA 59.213 59.213 59.175 0.038 RESID 47 (E): CB 28.998 28.998 29.011 -0.013 RESID 47 (E): H 8.016 8.016 8.349 -0.333 RESID 48 (Q): N 119.468 119.468 118.740 0.728 RESID 48 (Q): HA 4.250 4.250 4.047 0.203 RESID 48 (Q): CA 58.529 58.529 58.458 0.071 RESID 48 (Q): CB 28.902 28.902 27.912 0.990 RESID 48 (Q): H 7.892 7.892 7.474 0.418 RESID 49 (L): N 120.145 120.145 118.799 1.346 RESID 49 (L): HA 4.232 4.232 3.986 0.246 RESID 49 (L): CA 57.479 57.479 57.922 -0.443 RESID 49 (L): CB 41.391 41.391 41.602 -0.211 RESID 49 (L): H 7.699 7.699 7.329 0.370 RESID 50 (W): N 119.596 119.596 117.873 1.723 RESID 50 (W): HA 4.520 4.520 4.488 0.032 RESID 50 (W): CA 58.353 58.353 57.535 0.818 RESID 50 (W): CB 28.880 28.880 27.920 0.960 RESID 50 (W): H 8.385 8.385 7.286 1.099 RESID 51 (E): N 119.362 119.362 118.194 1.168 RESID 51 (E): HA 4.145 4.145 4.123 0.022 RESID 51 (E): CA 60.035 60.035 59.608 0.428 RESID 51 (E): CB 29.675 29.675 29.025 0.650 RESID 51 (E): H 8.223 8.223 7.799 0.424 RESID 52 (I): N 119.018 119.018 120.056 -1.038 RESID 52 (I): HA 3.673 3.673 3.721 -0.048 RESID 52 (I): CA 65.511 65.511 65.263 0.248 RESID 52 (I): CB 38.532 38.532 38.018 0.514 RESID 52 (I): H 7.801 7.801 7.613 0.188 RESID 53 (M): N 118.133 118.133 116.734 1.399 RESID 53 (M): HA 4.452 4.452 4.064 0.388 RESID 53 (M): CA 58.216 58.216 58.695 -0.479 RESID 53 (M): CB 31.838 31.838 31.915 -0.077 RESID 53 (M): H 8.411 8.411 7.488 0.923 RESID 54 (Q): N 120.855 120.855 118.745 2.110 RESID 54 (Q): HA 4.333 4.333 4.096 0.237 RESID 54 (Q): CA 59.004 59.004 58.677 0.327 RESID 54 (Q): CB 27.824 27.824 28.864 -1.040 RESID 54 (Q): H 8.860 8.860 8.599 0.261 RESID 55 (L): N 122.788 122.788 120.034 2.754 RESID 55 (L): HA 4.302 4.302 4.181 0.121 RESID 55 (L): CA 58.685 58.685 57.957 0.728 RESID 55 (L): CB 42.695 42.695 41.732 0.963 RESID 55 (L): H 8.298 8.298 8.130 0.169 RESID 56 (H): N 118.426 118.426 118.215 0.211 RESID 56 (H): HA 4.317 4.317 4.220 0.097 RESID 56 (H): CA 60.732 60.732 59.702 1.030 RESID 56 (H): CB 30.530 30.530 29.401 1.129 RESID 56 (H): H 8.416 8.416 7.807 0.609 RESID 57 (H): N 121.197 121.197 119.374 1.823 RESID 57 (H): HA 4.318 4.318 4.463 -0.145 RESID 57 (H): CA 60.739 60.739 58.714 2.025 RESID 57 (H): CB 28.726 28.726 30.109 -1.383 RESID 57 (H): H 8.608 8.608 8.185 0.423 RESID 58 (Q): N 118.739 118.739 118.954 -0.215 RESID 58 (Q): HA 4.202 4.202 4.227 -0.025 RESID 58 (Q): CA 59.507 59.507 59.249 0.258 RESID 58 (Q): CB 29.111 29.111 28.727 0.384 RESID 58 (Q): H 9.206 9.206 8.156 1.050 RESID 59 (R): N 122.498 122.498 120.407 2.091 RESID 59 (R): HA 3.437 3.437 3.731 -0.294 RESID 59 (R): CA 60.361 60.361 59.241 1.120 RESID 59 (R): H 8.623 8.623 8.352 0.271 RESID 60 (S): N 114.930 114.930 115.446 -0.516 RESID 60 (S): HA 4.515 4.515 4.168 0.347 RESID 60 (S): CA 64.832 64.832 61.540 3.292 RESID 60 (S): CB 63.583 63.583 62.946 0.637 RESID 60 (S): H 7.993 7.993 8.559 -0.566 RESID 61 (R): N 124.417 124.417 122.635 1.782 RESID 61 (R): HA 4.204 4.204 4.135 0.069 RESID 61 (R): CA 58.852 58.852 59.602 -0.750 RESID 61 (R): CB 29.077 29.077 30.224 -1.147 RESID 61 (R): H 9.569 9.569 8.812 0.757 RESID 62 (Y): N 124.484 124.484 121.134 3.350 RESID 62 (Y): HA 4.676 4.676 4.280 0.396 RESID 62 (Y): CA 61.006 61.006 62.004 -0.998 RESID 62 (Y): CB 38.392 38.392 38.659 -0.267 RESID 62 (Y): H 8.622 8.622 8.195 0.427 RESID 63 (I): N 119.789 119.789 119.196 0.593 RESID 63 (I): HA 3.492 3.492 3.814 -0.322 RESID 63 (I): CA 65.693 65.693 65.501 0.192 RESID 63 (I): CB 38.023 38.023 38.365 -0.342 RESID 63 (I): H 7.588 7.588 8.075 -0.487 RESID 64 (Y): N 120.485 120.485 120.826 -0.341 RESID 64 (Y): HA 4.577 4.577 4.411 0.166 RESID 64 (Y): CA 61.759 61.759 61.844 -0.085 RESID 64 (Y): CB 39.772 39.772 38.391 1.381 RESID 64 (Y): H 9.166 9.166 9.243 -0.077 RESID 65 (T): N 117.072 117.072 116.095 0.977 RESID 65 (T): HA 3.562 3.562 4.141 -0.579 RESID 65 (T): CA 67.016 67.016 65.528 1.488 RESID 65 (T): CB 68.711 68.711 69.048 -0.337 RESID 65 (T): H 8.987 8.987 8.208 0.779 RESID 66 (L): N 122.107 122.107 121.638 0.469 RESID 66 (L): HA 3.782 3.782 4.313 -0.531 RESID 66 (L): CA 58.476 58.476 58.080 0.396 RESID 66 (L): CB 43.183 43.183 41.017 2.166 RESID 66 (L): H 8.286 8.286 7.667 0.619 RESID 67 (Y): N 115.264 115.264 119.067 -3.803 RESID 67 (Y): HA 4.344 4.344 4.139 0.205 RESID 67 (Y): CA 60.830 60.830 61.517 -0.686 RESID 67 (Y): CB 40.376 40.376 39.536 0.840 RESID 67 (Y): H 7.983 7.983 8.362 -0.379 RESID 68 (Y): N 113.945 113.945 115.443 -1.498 RESID 68 (Y): HA 3.699 3.699 4.207 -0.508 RESID 68 (Y): CA 62.030 62.030 60.603 1.427 RESID 68 (Y): CB 38.046 38.046 38.888 -0.842 RESID 68 (Y): H 8.297 8.297 7.502 0.795 RESID 69 (K): N 114.346 114.346 117.748 -3.402 RESID 69 (K): HA 4.564 4.564 4.350 0.214 RESID 69 (K): CA 56.821 56.821 56.952 -0.131 RESID 69 (K): CB 31.980 31.980 33.248 -1.268 RESID 69 (K): H 7.084 7.084 7.476 -0.392 RESID 70 (R): N 114.676 114.676 118.968 -4.292 RESID 70 (R): HA 4.251 4.251 4.042 0.209 RESID 70 (R): CA 56.314 56.314 57.521 -1.207 RESID 70 (R): CB 31.128 31.128 30.636 0.492 RESID 70 (R): H 8.178 8.178 7.948 0.230 RESID 71 (K): N 115.371 115.371 114.761 0.610 RESID 71 (K): HA 4.036 4.036 3.752 0.284 RESID 71 (K): CA 57.121 57.121 57.157 -0.036 RESID 71 (K): CB 28.897 28.897 30.071 -1.174 RESID 71 (K): H 6.843 6.843 7.680 -0.837 RESID 72 (A): N 117.701 117.701 121.665 -3.964 RESID 72 (A): HA 4.395 4.395 4.387 0.008 RESID 72 (A): CA 52.597 52.597 52.541 0.056 RESID 72 (A): CB 21.560 21.560 20.355 1.205 RESID 72 (A): H 8.560 8.560 7.659 0.901 RESID 73 (I): N 107.605 107.605 120.060 -12.455 RESID 73 (I): CB 42.724 42.724 39.035 3.689 RESID 73 (I): H 7.074 7.074 8.063 -0.989 RESID 74 (S): N 118.425 118.425 118.606 -0.181 RESID 74 (S): HA 4.484 4.484 4.707 -0.223 RESID 74 (S): CA 57.082 57.082 56.449 0.633 RESID 74 (S): CB 65.396 65.396 64.888 0.508 RESID 74 (S): H 8.797 8.797 8.368 0.429 RESID 75 (K): N 121.891 121.891 126.768 -4.877 RESID 75 (K): HA 3.851 3.851 4.289 -0.438 RESID 75 (K): CA 59.624 59.624 59.876 -0.252 RESID 75 (K): CB 32.368 32.368 32.613 -0.245 RESID 75 (K): H 9.024 9.024 9.136 -0.112 RESID 76 (D): N 115.908 115.908 119.699 -3.791 RESID 76 (D): HA 4.423 4.423 4.421 0.001 RESID 76 (D): CA 57.362 57.362 57.868 -0.506 RESID 76 (D): CB 40.391 40.391 40.527 -0.136 RESID 76 (D): H 8.161 8.161 8.131 0.030 RESID 77 (L): N 121.705 121.705 121.063 0.642 RESID 77 (L): HA 4.180 4.180 4.140 0.040 RESID 77 (L): CA 57.818 57.818 57.783 0.035 RESID 77 (L): H 8.345 8.345 7.714 0.631 RESID 78 (Y): N 121.511 121.511 120.076 1.435 RESID 78 (Y): HA 3.789 3.789 3.988 -0.199 RESID 78 (Y): CA 62.857 62.857 60.843 2.014 RESID 78 (Y): CB 38.369 38.369 37.785 0.584 RESID 78 (Y): H 8.598 8.598 8.704 -0.106 RESID 79 (D): N 117.189 117.189 119.781 -2.592 RESID 79 (D): HA 4.066 4.066 4.049 0.017 RESID 79 (D): CA 57.219 57.219 57.114 0.105 RESID 79 (D): CB 40.003 40.003 40.549 -0.546 RESID 79 (D): H 9.106 9.106 8.609 0.497 RESID 80 (W): N 123.400 123.400 121.744 1.656 RESID 80 (W): HA 4.160 4.160 4.156 0.004 RESID 80 (W): CA 62.368 62.368 61.454 0.914 RESID 80 (W): CB 29.969 29.969 29.424 0.545 RESID 80 (W): H 7.931 7.931 8.165 -0.234 RESID 81 (L): N 119.674 119.674 118.799 0.875 RESID 81 (L): HA 3.971 3.971 2.676 1.295 RESID 81 (L): CA 58.294 58.294 57.799 0.495 RESID 81 (L): CB 41.818 41.818 41.518 0.300 RESID 81 (L): H 8.814 8.814 8.122 0.692 RESID 82 (I): N 118.746 118.746 118.716 0.030 RESID 82 (I): HA 3.861 3.861 3.735 0.126 RESID 82 (I): CA 62.734 62.734 63.048 -0.314 RESID 82 (I): CB 36.236 36.236 36.547 -0.312 RESID 82 (I): H 7.886 7.886 7.621 0.265 RESID 83 (K): N 124.819 124.819 119.172 5.647 RESID 83 (K): HA 3.911 3.911 4.107 -0.196 RESID 83 (K): CA 59.643 59.643 57.576 2.067 RESID 83 (K): CB 32.027 32.027 32.805 -0.778 RESID 83 (K): H 8.224 8.224 7.615 0.609 RESID 84 (E): N 115.404 115.404 118.153 -2.749 RESID 84 (E): HA 3.841 3.841 4.269 -0.428 RESID 84 (E): CA 55.582 55.582 55.128 0.454 RESID 84 (E): CB 29.459 29.459 28.843 0.616 RESID 84 (E): H 8.138 8.138 7.186 0.952 RESID 85 (K): N 111.563 111.563 118.044 -6.481 RESID 85 (K): HA 3.820 3.820 3.956 -0.136 RESID 85 (K): CA 57.890 57.890 57.051 0.839 RESID 85 (K): CB 28.005 28.005 30.438 -2.433 RESID 85 (K): H 7.719 7.719 7.858 -0.139 RESID 86 (Y): N 116.916 116.916 118.553 -1.637 RESID 86 (Y): HA 4.137 4.137 4.450 -0.313 RESID 86 (Y): CA 61.228 61.228 58.892 2.336 RESID 86 (Y): CB 39.535 39.535 41.140 -1.605 RESID 86 (Y): H 8.521 8.521 7.989 0.532 RESID 87 (A): N 113.715 113.715 118.494 -4.779 RESID 87 (A): HA 4.738 4.738 4.674 0.064 RESID 87 (A): CA 49.121 49.121 50.744 -1.623 RESID 87 (A): CB 23.295 23.295 21.538 1.757 RESID 87 (A): H 6.959 6.959 7.705 -0.746 RESID 88 (D): N 119.344 119.344 120.097 -0.753 RESID 88 (D): HA 4.544 4.544 4.837 -0.293 RESID 88 (D): CA 52.714 52.714 53.023 -0.309 RESID 88 (D): CB 41.845 41.845 42.574 -0.729 RESID 88 (D): H 7.870 7.870 8.512 -0.642 RESID 89 (K): N 125.312 125.312 126.420 -1.108 RESID 89 (K): HA 3.834 3.834 4.019 -0.185 RESID 89 (K): CA 59.409 59.409 59.728 -0.320 RESID 89 (K): CB 32.848 32.848 32.578 0.270 RESID 89 (K): H 8.467 8.467 8.833 -0.366 RESID 90 (L): N 119.899 119.899 120.467 -0.568 RESID 90 (L): HA 4.023 4.023 4.019 0.004 RESID 90 (L): CA 57.049 57.049 57.853 -0.804 RESID 90 (L): CB 41.099 41.099 41.710 -0.611 RESID 90 (L): H 8.076 8.076 7.778 0.298 RESID 91 (L): N 123.148 123.148 120.248 2.900 RESID 91 (L): HA 3.498 3.498 3.746 -0.248 RESID 91 (L): CA 56.971 56.971 57.712 -0.741 RESID 91 (L): CB 41.823 41.823 40.922 0.901 RESID 91 (L): H 7.120 7.120 7.578 -0.458 RESID 92 (I): N 116.780 116.780 117.840 -1.060 RESID 92 (I): HA 3.265 3.265 3.610 -0.345 RESID 92 (I): CA 65.178 65.178 64.874 0.304 RESID 92 (I): CB 38.209 38.209 37.477 0.732 RESID 92 (I): H 7.384 7.384 7.657 -0.273 RESID 93 (A): N 117.061 117.061 122.306 -5.245 RESID 93 (A): HA 3.930 3.930 4.027 -0.097 RESID 93 (A): CA 54.839 54.839 55.394 -0.555 RESID 93 (A): CB 18.125 18.125 18.186 -0.061 RESID 93 (A): H 7.437 7.437 8.595 -1.158 RESID 94 (K): N 116.036 116.036 118.992 -2.956 RESID 94 (K): HA 3.803 3.803 3.874 -0.071 RESID 94 (K): CA 56.945 56.945 58.657 -1.712 RESID 94 (K): CB 31.047 31.047 31.799 -0.752 RESID 94 (K): H 7.012 7.012 7.835 -0.823 RESID 95 (W): N 118.700 118.700 116.360 2.340 RESID 95 (W): HA 4.814 4.814 4.530 0.284 RESID 95 (W): CA 57.136 57.136 59.386 -2.250 RESID 95 (W): CB 28.171 28.171 28.833 -0.662 RESID 95 (W): H 7.611 7.611 7.453 0.158 RESID 96 (R): N 113.031 113.031 116.861 -3.830 RESID 96 (R): HA 4.233 4.233 4.310 -0.077 RESID 96 (R): CA 56.234 56.234 57.384 -1.150 RESID 96 (R): CB 30.245 30.245 30.684 -0.439 RESID 96 (R): H 7.066 7.066 7.524 -0.458 RESID 97 (K): N 123.252 123.252 119.846 3.406 RESID 97 (K): HA 4.634 4.634 4.241 0.393 RESID 97 (K): CA 54.937 54.937 57.607 -2.670 RESID 97 (K): CB 34.166 34.166 32.977 1.189 RESID 97 (K): H 8.467 8.467 7.812 0.655 RESID 98 (T): N 119.993 119.993 114.583 5.410 RESID 98 (T): HA 4.224 4.224 4.464 -0.240 RESID 98 (T): CA 64.670 64.670 62.069 2.601 RESID 98 (T): CB 69.200 69.200 69.645 -0.445 RESID 98 (T): H 8.329 8.329 8.090 0.239 RESID 99 (G): N 116.645 116.645 113.212 3.433 RESID 99 (G): CA 45.047 45.047 45.141 -0.094 RESID 99 (G): H 9.273 9.273 8.744 0.529 RESID 100 (Y): N 120.784 120.784 122.336 -1.552 RESID 100 (Y): HA 4.704 4.704 4.643 0.061 RESID 100 (Y): CA 57.697 57.697 55.599 2.098 RESID 100 (Y): CB 39.413 39.413 35.917 3.496 RESID 100 (Y): H 8.457 8.457 8.062 0.395 RESID 101 (E): N 119.482 119.482 121.703 -2.221 RESID 101 (E): HA 4.601 4.601 4.322 0.279 RESID 101 (E): CA 61.207 61.207 58.438 2.769 RESID 101 (E): CB 29.648 29.648 30.213 -0.565 RESID 101 (E): H 9.836 9.836 7.933 1.903 RESID 102 (K): N 115.179 115.179 120.384 -5.205 RESID 102 (K): HA 4.295 4.295 4.667 -0.372 RESID 102 (K): CA 54.207 54.207 55.202 -0.995 RESID 102 (K): CB 32.489 32.489 32.338 0.151 RESID 102 (K): H 8.291 8.291 7.795 0.496 RESID 103 (L): N 119.637 119.637 118.931 0.706 RESID 103 (L): HA 4.385 4.385 4.970 -0.585 RESID 103 (L): CA 56.549 56.549 53.953 2.595 RESID 103 (L): CB 43.864 43.864 44.441 -0.577 RESID 103 (L): H 7.642 7.642 7.954 -0.312 RESID 104 (C): N 129.651 129.651 116.859 12.792 RESID 104 (C): HA 4.498 4.498 5.073 -0.575 RESID 104 (C): CA 58.076 58.076 58.456 -0.380 RESID 104 (C): CB 32.301 32.301 28.108 4.193 RESID 104 (C): H 8.638 8.638 8.868 -0.230 RESID 105 (C): N 120.206 120.206 117.797 2.409 RESID 105 (C): HA 4.806 4.806 4.716 0.090 RESID 105 (C): CA 58.271 58.271 57.230 1.041 RESID 105 (C): CB 32.062 32.062 29.989 2.073 RESID 105 (C): H 8.158 8.158 7.801 0.357 RESID 106 (L): N 115.513 115.513 120.485 -4.972 RESID 106 (L): HA 4.054 4.054 4.219 -0.165 RESID 106 (L): CA 56.110 56.110 56.771 -0.661 RESID 106 (L): CB 41.227 41.227 42.129 -0.902 RESID 106 (L): H 8.466 8.466 8.003 0.463 RESID 107 (R): N 122.711 122.711 118.998 3.713 RESID 107 (R): HA 3.993 3.993 4.347 -0.354 RESID 107 (R): CA 58.311 58.311 56.256 2.055 RESID 107 (R): CB 28.965 28.965 29.662 -0.697 RESID 107 (R): H 8.131 8.131 8.186 -0.055 RESID 108 (C): N 119.055 119.055 117.965 1.090 RESID 108 (C): HA 4.101 4.101 4.735 -0.634 RESID 108 (C): CA 63.936 63.936 57.564 6.372 RESID 108 (C): CB 30.934 30.934 27.296 3.638 RESID 108 (C): H 8.010 8.010 7.887 0.123 RESID 109 (I): N 107.315 107.315 114.175 -6.860 RESID 109 (I): HA 4.684 4.684 4.443 0.241 RESID 109 (I): CA 60.483 60.483 60.944 -0.460 RESID 109 (I): CB 38.320 38.320 38.975 -0.655 RESID 109 (I): H 7.105 7.105 7.443 -0.338 RESID 110 (Q): N 122.468 122.468 123.080 -0.612 RESID 110 (Q): HA 4.268 4.268 4.108 0.160 RESID 110 (Q): CA 55.981 55.981 56.831 -0.851 RESID 110 (Q): CB 29.656 29.656 26.874 2.782 RESID 110 (Q): H 7.156 7.156 8.325 -1.169 RESID 111 (K): N 124.650 124.650 121.704 2.946 RESID 111 (K): HA 4.246 4.246 4.582 -0.336 RESID 111 (K): CA 56.546 56.546 55.561 0.985 RESID 111 (K): CB 32.846 32.846 34.459 -1.613 RESID 111 (K): H 8.522 8.522 8.442 0.080 RESID 112 (N): N 120.972 120.972 118.550 2.422 RESID 112 (N): HA 4.778 4.778 4.657 0.121 RESID 112 (N): CA 52.902 52.902 54.330 -1.428 RESID 112 (N): CB 39.328 39.328 39.851 -0.523 RESID 112 (N): H 8.360 8.360 8.677 -0.317 RESID 113 (E): N 121.710 121.710 118.897 2.813 RESID 113 (E): HA 4.248 4.248 4.570 -0.322 RESID 113 (E): CA 58.611 58.611 56.503 2.108 RESID 113 (E): CB 29.590 29.590 29.653 -0.063 RESID 113 (E): H 9.023 9.023 8.300 0.723 RESID 114 (T): N 112.186 112.186 112.935 -0.749 RESID 114 (T): HA 4.321 4.321 4.570 -0.249 RESID 114 (T): CA 63.161 63.161 60.903 2.258 RESID 114 (T): CB 69.481 69.481 70.152 -0.671 RESID 114 (T): H 8.112 8.112 7.740 0.372 RESID 115 (N): N 119.112 119.112 119.173 -0.061 RESID 115 (N): HA 4.829 4.829 4.943 -0.114 RESID 115 (N): CA 53.110 53.110 53.488 -0.378 RESID 115 (N): CB 38.659 38.659 38.624 0.035 RESID 115 (N): H 8.047 8.047 8.518 -0.471 RESID 116 (N): N 117.175 117.175 120.698 -3.523 RESID 116 (N): HA 4.615 4.615 4.982 -0.367 RESID 116 (N): CA 53.965 53.965 53.107 0.858 RESID 116 (N): CB 38.173 38.173 40.362 -2.189 RESID 116 (N): H 8.364 8.364 8.400 -0.036 RESID 117 (G): N 107.294 107.294 107.159 0.135 RESID 117 (G): CA 45.882 45.882 45.344 0.538 RESID 117 (G): H 8.264 8.264 8.564 -0.300 RESID 118 (S): N 115.475 115.475 115.724 -0.249 RESID 118 (S): HA 4.586 4.586 4.630 -0.044 RESID 118 (S): CA 57.974 57.974 58.322 -0.348 RESID 118 (S): CB 64.479 64.479 64.067 0.412 RESID 118 (S): H 7.905 7.905 8.309 -0.404 RESID 119 (T): N 111.360 111.360 113.965 -2.605 RESID 119 (T): HA 4.450 4.450 4.594 -0.144 RESID 119 (T): CA 61.215 61.215 60.683 0.532 RESID 119 (T): CB 70.569 70.569 71.724 -1.155 RESID 119 (T): H 8.044 8.044 7.509 0.535 RESID 120 (C): N 122.708 122.708 121.679 1.029 RESID 120 (C): HA 4.255 4.255 4.710 -0.455 RESID 120 (C): CA 61.469 61.469 58.536 2.933 RESID 120 (C): CB 30.892 30.892 28.453 2.439 RESID 120 (C): H 8.045 8.045 8.526 -0.481 RESID 121 (I): N 132.463 132.463 123.931 8.532 RESID 121 (I): HA 4.025 4.025 3.958 0.067 RESID 121 (I): CA 63.353 63.353 63.088 0.265 RESID 121 (I): CB 38.222 38.222 38.504 -0.282 RESID 121 (I): H 8.237 8.237 8.308 -0.071 RESID 122 (C): N 123.931 123.931 118.137 5.794 RESID 122 (C): HA 4.233 4.233 3.319 0.914 RESID 122 (C): CA 60.230 60.230 60.431 -0.201 RESID 122 (C): CB 30.602 30.602 25.703 4.899 RESID 122 (C): H 9.355 9.355 7.698 1.657 RESID 123 (R): N 119.561 119.561 120.648 -1.087 RESID 123 (R): HA 4.150 4.150 4.334 -0.184 RESID 123 (R): CA 53.177 53.177 58.147 -4.970 RESID 123 (R): CB 27.961 27.961 30.484 -2.523 RESID 123 (R): H 7.677 7.677 7.824 -0.147 RESID 124 (V): N 122.794 122.794 121.587 1.207 RESID 124 (V): HA 4.081 4.081 4.024 0.057 RESID 124 (V): CA 60.647 60.647 60.133 0.513 RESID 124 (V): CB 32.857 32.857 30.654 2.203 RESID 124 (V): H 7.578 7.578 7.587 -0.009 RESID 125 (P): HA 4.263 4.263 4.517 -0.254 RESID 125 (P): CA 63.268 63.268 62.484 0.784 RESID 125 (P): CB 32.379 32.379 32.909 -0.530 RESID 126 (R): N 128.350 128.350 120.142 8.208 RESID 126 (R): HA 3.912 3.912 4.068 -0.156 RESID 126 (R): CA 59.653 59.653 59.514 0.139 RESID 126 (R): CB 29.339 29.339 29.496 -0.157 RESID 126 (R): H 9.534 9.534 8.788 0.746 RESID 127 (A): N 119.169 119.169 120.887 -1.718 RESID 127 (A): HA 4.192 4.192 4.089 0.103 RESID 127 (A): CA 55.227 55.227 55.234 -0.007 RESID 127 (A): CB 18.363 18.363 17.997 0.366 RESID 127 (A): H 9.263 9.263 8.339 0.924 RESID 128 (Q): N 117.345 117.345 118.353 -1.008 RESID 128 (Q): HA 4.209 4.209 4.093 0.116 RESID 128 (Q): CA 58.506 58.506 58.487 0.019 RESID 128 (Q): CB 28.220 28.220 28.306 -0.086 RESID 128 (Q): H 7.448 7.448 8.217 -0.769 RESID 129 (L): N 120.561 120.561 120.383 0.178 RESID 129 (L): HA 4.088 4.088 3.908 0.180 RESID 129 (L): CA 57.952 57.952 58.028 -0.076 RESID 129 (L): CB 41.817 41.817 41.723 0.094 RESID 129 (L): H 7.622 7.622 7.480 0.142 RESID 130 (E): N 119.122 119.122 118.577 0.545 RESID 130 (E): HA 3.956 3.956 3.904 0.052 RESID 130 (E): CA 59.353 59.353 59.867 -0.513 RESID 130 (E): CB 29.337 29.337 29.153 0.184 RESID 130 (E): H 8.656 8.656 8.433 0.223 RESID 131 (E): N 121.469 121.469 119.826 1.643 RESID 131 (E): HA 4.163 4.163 3.992 0.171 RESID 131 (E): CA 59.288 59.288 59.466 -0.178 RESID 131 (E): CB 29.422 29.422 29.558 -0.136 RESID 131 (E): H 7.922 7.922 7.780 0.142 RESID 132 (E): N 119.241 119.241 118.998 0.243 RESID 132 (E): HA 3.998 3.998 4.024 -0.026 RESID 132 (E): CA 59.327 59.327 59.153 0.174 RESID 132 (E): CB 29.421 29.421 29.548 -0.127 RESID 132 (E): H 8.099 8.099 7.514 0.585 RESID 133 (A): N 121.302 121.302 121.813 -0.511 RESID 133 (A): HA 4.053 4.053 4.003 0.050 RESID 133 (A): CA 54.973 54.973 55.197 -0.224 RESID 133 (A): CB 18.154 18.154 18.319 -0.165 RESID 133 (A): H 7.795 7.795 7.681 0.114 RESID 134 (R): N 118.757 118.757 117.940 0.817 RESID 134 (R): HA 4.143 4.143 4.059 0.084 RESID 134 (R): CA 59.438 59.438 58.570 0.868 RESID 134 (R): CB 30.148 30.148 29.594 0.554 RESID 134 (R): H 8.145 8.145 7.891 0.254 RESID 135 (K): N 119.496 119.496 119.769 -0.273 RESID 135 (K): HA 4.073 4.073 4.128 -0.055 RESID 135 (K): CA 59.327 59.327 58.875 0.452 RESID 135 (K): CB 32.539 32.539 32.357 0.182 RESID 135 (K): H 8.036 8.036 7.564 0.472 RESID 136 (K): N 116.645 116.645 116.786 -0.141 RESID 136 (K): HA 4.362 4.362 4.479 -0.117 RESID 136 (K): CA 56.575 56.575 55.127 1.448 RESID 136 (K): CB 33.629 33.629 32.375 1.254 RESID 136 (K): H 7.682 7.682 7.388 0.294 RESID 137 (G): N 109.349 109.349 109.428 -0.079 RESID 137 (G): CA 46.358 46.358 46.220 0.138 RESID 137 (G): H 8.064 8.064 7.684 0.380 RESID 138 (T): N 112.870 112.870 113.284 -0.414 RESID 138 (T): HA 4.735 4.735 4.659 0.076 RESID 138 (T): CA 59.308 59.308 60.390 -1.082 RESID 138 (T): CB 70.755 70.755 71.103 -0.348 RESID 138 (T): H 8.111 8.111 7.965 0.146 RESID 139 (Q): N 118.177 118.177 118.866 -0.689 RESID 139 (Q): HA 4.609 4.609 4.730 -0.121 RESID 139 (Q): CA 54.435 54.435 54.979 -0.544 RESID 139 (Q): CB 30.777 30.777 31.708 -0.931 RESID 139 (Q): H 8.227 8.227 8.254 -0.027 RESID 140 (V): N 123.601 123.601 119.074 4.527 RESID 140 (V): HA 3.790 3.790 4.451 -0.661 RESID 140 (V): CA 63.934 63.934 61.966 1.968 RESID 140 (V): CB 32.154 32.154 33.666 -1.512 RESID 140 (V): H 8.839 8.839 8.350 0.489 RESID 141 (S): HA 4.524 4.524 4.673 -0.149 RESID 141 (S): CA 57.841 57.841 57.938 -0.097 RESID 141 (S): CB 64.174 64.174 64.224 -0.050 RESID 142 (F): N 123.726 123.726 125.970 -2.244 RESID 142 (F): HA 4.458 4.458 4.753 -0.295 RESID 142 (F): CA 58.673 58.673 57.752 0.922 RESID 142 (F): CB 40.055 40.055 41.378 -1.323 RESID 142 (F): H 7.534 7.534 8.368 -0.834 RESID 143 (H): N 126.548 126.548 118.355 8.193 RESID 143 (H): HA 4.336 4.336 4.534 -0.198 RESID 143 (H): CA 56.837 56.837 56.395 0.442 RESID 143 (H): CB 31.949 31.949 32.291 -0.342 RESID 143 (H): H 8.308 8.308 7.134 1.174 RESID 144 (Q): N 115.094 115.094 115.859 -0.765 RESID 144 (Q): HA 4.433 4.433 4.745 -0.312 RESID 144 (Q): CA 54.210 54.210 53.678 0.532 RESID 144 (Q): CB 32.925 32.925 31.845 1.080 RESID 144 (Q): H 7.203 7.203 6.978 0.225 RESID 145 (C): N 123.088 123.088 118.841 4.247 RESID 145 (C): HA 4.961 4.961 4.877 0.084 RESID 145 (C): CA 57.978 57.978 57.218 0.760 RESID 145 (C): CB 33.555 33.555 29.782 3.773 RESID 145 (C): H 8.668 8.668 8.631 0.037 RESID 146 (V): N 113.265 113.265 121.176 -7.911 RESID 146 (V): HA 4.238 4.238 4.196 0.042 RESID 146 (V): CA 64.001 64.001 64.791 -0.790 RESID 146 (V): CB 32.157 32.157 32.372 -0.215 RESID 146 (V): H 8.198 8.198 8.502 -0.304 RESID 147 (H): N 120.556 120.556 118.511 2.045 RESID 147 (H): HA 4.604 4.604 4.335 0.269 RESID 147 (H): CA 58.708 58.708 58.246 0.462 RESID 147 (H): CB 32.204 32.204 29.136 3.068 RESID 147 (H): H 7.151 7.151 8.402 -1.251 RESID 148 (C): N 112.110 112.110 112.129 -0.019 RESID 148 (C): HA 4.889 4.889 4.840 0.049 RESID 148 (C): CA 57.952 57.952 55.584 2.368 RESID 148 (C): CB 32.956 32.956 30.253 2.703 RESID 148 (C): H 7.413 7.413 7.283 0.130 RESID 149 (G): N 112.797 112.797 108.169 4.628 RESID 149 (G): CA 45.327 45.327 44.350 0.977 RESID 149 (G): H 6.949 6.949 8.329 -1.380 RESID 150 (C): N 127.277 127.277 120.359 6.918 RESID 150 (C): HA 3.932 3.932 4.555 -0.623 RESID 150 (C): CA 61.362 61.362 57.486 3.876 RESID 150 (C): CB 30.632 30.632 29.460 1.172 RESID 150 (C): H 8.240 8.240 7.169 1.071 RESID 151 (R): N 125.476 125.476 127.474 -1.998 RESID 151 (R): HA 4.775 4.775 4.472 0.303 RESID 151 (R): CA 56.164 56.164 54.694 1.470 RESID 151 (R): CB 30.354 30.354 29.321 1.033 RESID 151 (R): H 8.492 8.492 8.644 -0.152 RESID 152 (G): N 117.275 117.275 108.423 8.852 RESID 152 (G): CA 45.523 45.523 45.325 0.198 RESID 152 (G): H 9.812 9.812 7.756 2.056 RESID 153 (C): N 126.187 126.187 118.923 7.264 RESID 153 (C): HA 4.842 4.842 4.814 0.028 RESID 153 (C): CA 57.130 57.130 55.925 1.205 RESID 153 (C): CB 31.368 31.368 27.772 3.596 RESID 153 (C): H 8.930 8.930 8.267 0.663 RESID 154 (A): N 125.869 125.869 126.448 -0.579 RESID 154 (A): HA 4.159 4.159 4.747 -0.588 RESID 154 (A): CA 53.187 53.187 51.649 1.538 RESID 154 (A): CB 18.937 18.937 21.188 -2.251 RESID 154 (A): H 8.616 8.616 8.329 0.287 RESID 155 (S): N 116.724 116.724 117.372 -0.648 RESID 155 (S): HA 4.283 4.283 4.471 -0.188 RESID 155 (S): CA 60.136 60.136 59.805 0.331 RESID 155 (S): CB 63.575 63.575 63.966 -0.391 RESID 155 (S): H 9.358 9.358 8.755 0.603 RESID 156 (T): N 111.893 111.893 116.217 -4.324 RESID 156 (T): HA 4.358 4.358 4.115 0.243 RESID 156 (T): CA 61.264 61.264 65.079 -3.815 RESID 156 (T): CB 69.999 69.999 69.198 0.801 RESID 156 (T): H 7.638 7.638 8.303 -0.665 N HA C CA CB H RESID 1 (S): -1.482 -0.005 ----- 1.221 -0.322 -0.181 RESID 2 (P): ----- -0.070 ----- 0.326 0.117 ----- RESID 3 (R): -2.305 -0.290 ----- 0.504 0.077 -0.056 RESID 4 (I): -1.904 -0.188 ----- -0.183 -1.220 -0.317 RESID 5 (K): 0.868 -0.069 ----- 0.020 0.251 0.002 RESID 6 (T): 2.996 -0.219 ----- 0.506 0.353 0.435 RESID 7 (R): -1.589 -0.152 ----- 0.270 -0.267 -0.116 RESID 8 (R): 0.686 -0.199 ----- -0.305 0.569 -0.241 RESID 9 (S): 1.895 -0.061 ----- -0.112 0.782 -0.117 RESID 10 (K): 0.118 -0.232 ----- 0.746 -1.073 0.056 RESID 11 (P): ----- -0.132 ----- 0.350 -0.497 ----- RESID 12 (A): 1.439 -0.432 ----- 1.021 0.772 0.137 RESID 13 (P): ----- -0.244 ----- 0.178 0.044 ----- RESID 14 (D): -0.605 0.092 ----- -0.973 0.404 -0.434 RESID 15 (G): 5.541 ----- ----- -1.550 ----- 0.274 RESID 16 (F): 0.366 -0.147 ----- 1.218 0.481 -0.187 RESID 17 (E): -3.629 -0.116 ----- -0.201 -0.836 0.976 RESID 18 (K): -1.611 0.088 ----- -0.440 -0.091 -0.514 RESID 19 (I): -0.587 0.044 ----- 1.024 0.969 -0.490 RESID 20 (K): 2.164 -0.120 ----- 0.639 -0.544 0.301 RESID 21 (P): ----- -0.252 ----- 1.668 -0.742 ----- RESID 22 (T): -0.480 -0.193 ----- 0.016 0.217 -0.916 RESID 23 (L): -0.207 0.432 ----- 0.947 -1.390 0.470 RESID 24 (T): 4.343 0.128 ----- 0.717 0.474 1.578 RESID 25 (D): 1.307 0.076 ----- 0.631 -0.217 -0.043 RESID 26 (F): -2.829 0.273 ----- 0.707 0.547 -0.110 RESID 27 (E): 2.381 0.056 ----- 0.576 0.335 -0.041 RESID 28 (I): 3.081 -0.204 ----- 0.717 -0.314 0.793 RESID 29 (Q): -1.006 0.010 ----- 0.826 1.322 0.596 RESID 30 (L): 1.391 -0.120 ----- 0.663 0.263 -0.011 RESID 31 (R): 1.967 0.054 ----- 0.111 0.690 0.288 RESID 32 (D): -1.123 0.080 ----- -0.562 0.029 0.610 RESID 33 (A): -0.126 0.234 ----- -0.913 0.336 0.527 RESID 34 (Q): -2.555 0.196 ----- -2.290 0.865 -0.345 RESID 35 (K): 2.437 0.007 ----- -1.012 0.190 -0.321 RESID 36 (D): 0.636 0.239 ----- -2.299 -0.034 0.013 RESID 37 (K): 4.752 0.289 ----- -1.954 0.139 1.132 RESID 38 (S): 3.545 -0.183 ----- 1.462 1.086 0.796 RESID 39 (S): 1.081 -0.119 ----- -0.640 -0.171 0.442 RESID 40 (K): 0.791 -0.033 ----- 0.397 -0.902 0.528 RESID 41 (L): 1.169 0.348 ----- 0.190 1.130 0.365 RESID 42 (A): -3.621 -0.249 ----- 1.284 -1.576 -0.168 RESID 43 (A): 0.877 -0.285 ----- 1.102 -0.107 0.101 RESID 44 (K): 0.940 0.355 ----- -0.463 1.538 -0.159 RESID 45 (S): 2.061 -0.039 ----- -1.182 0.570 -0.009 RESID 46 (N): 0.566 0.091 ----- -0.978 -0.120 0.010 RESID 47 (E): 0.488 0.326 ----- 0.038 -0.013 -0.333 RESID 48 (Q): 0.728 0.203 ----- 0.071 0.990 0.418 RESID 49 (L): 1.346 0.246 ----- -0.443 -0.211 0.370 RESID 50 (W): 1.723 0.032 ----- 0.818 0.960 1.099 RESID 51 (E): 1.168 0.022 ----- 0.428 0.650 0.424 RESID 52 (I): -1.038 -0.048 ----- 0.248 0.514 0.188 RESID 53 (M): 1.399 0.388 ----- -0.479 -0.077 0.923 RESID 54 (Q): 2.110 0.237 ----- 0.327 -1.040 0.261 RESID 55 (L): 2.754 0.121 ----- 0.728 0.963 0.169 RESID 56 (H): 0.211 0.097 ----- 1.030 1.129 0.609 RESID 57 (H): 1.823 -0.145 ----- 2.025 -1.383 0.423 RESID 58 (Q): -0.215 -0.025 ----- 0.258 0.384 1.050 RESID 59 (R): 2.091 -0.294 ----- 1.120 ----- 0.271 RESID 60 (S): -0.516 0.347 ----- 3.292 0.637 -0.566 RESID 61 (R): 1.782 0.069 ----- -0.750 -1.147 0.757 RESID 62 (Y): 3.350 0.396 ----- -0.998 -0.267 0.427 RESID 63 (I): 0.593 -0.322 ----- 0.192 -0.342 -0.487 RESID 64 (Y): -0.341 0.166 ----- -0.085 1.381 -0.077 RESID 65 (T): 0.977 -0.579 ----- 1.488 -0.337 0.779 RESID 66 (L): 0.469 -0.531 ----- 0.396 2.166 0.619 RESID 67 (Y): -3.803 0.205 ----- -0.686 0.840 -0.379 RESID 68 (Y): -1.498 -0.508 ----- 1.427 -0.842 0.795 RESID 69 (K): -3.402 0.214 ----- -0.131 -1.268 -0.392 RESID 70 (R): -4.292 0.209 ----- -1.207 0.492 0.230 RESID 71 (K): 0.610 0.284 ----- -0.036 -1.174 -0.837 RESID 72 (A): -3.964 0.008 ----- 0.056 1.205 0.901 RESID 73 (I): -12.455 ----- ----- ----- 3.689 -0.989 RESID 74 (S): -0.181 -0.223 ----- 0.633 0.508 0.429 RESID 75 (K): -4.877 -0.438 ----- -0.252 -0.245 -0.112 RESID 76 (D): -3.791 0.001 ----- -0.506 -0.136 0.030 RESID 77 (L): 0.642 0.040 ----- 0.035 ----- 0.631 RESID 78 (Y): 1.435 -0.199 ----- 2.014 0.584 -0.106 RESID 79 (D): -2.592 0.017 ----- 0.105 -0.546 0.497 RESID 80 (W): 1.656 0.004 ----- 0.914 0.545 -0.234 RESID 81 (L): 0.875 1.295 ----- 0.495 0.300 0.692 RESID 82 (I): 0.030 0.126 ----- -0.314 -0.312 0.265 RESID 83 (K): 5.647 -0.196 ----- 2.067 -0.778 0.609 RESID 84 (E): -2.749 -0.428 ----- 0.454 0.616 0.952 RESID 85 (K): -6.481 -0.136 ----- 0.839 -2.433 -0.139 RESID 86 (Y): -1.637 -0.313 ----- 2.336 -1.605 0.532 RESID 87 (A): -4.779 0.064 ----- -1.623 1.757 -0.746 RESID 88 (D): -0.753 -0.293 ----- -0.309 -0.729 -0.642 RESID 89 (K): -1.108 -0.185 ----- -0.320 0.270 -0.366 RESID 90 (L): -0.568 0.004 ----- -0.804 -0.611 0.298 RESID 91 (L): 2.900 -0.248 ----- -0.741 0.901 -0.458 RESID 92 (I): -1.060 -0.345 ----- 0.304 0.732 -0.273 RESID 93 (A): -5.245 -0.097 ----- -0.555 -0.061 -1.158 RESID 94 (K): -2.956 -0.071 ----- -1.712 -0.752 -0.823 RESID 95 (W): 2.340 0.284 ----- -2.250 -0.662 0.158 RESID 96 (R): -3.830 -0.077 ----- -1.150 -0.439 -0.458 RESID 97 (K): 3.406 0.393 ----- -2.670 1.189 0.655 RESID 98 (T): 5.410 -0.240 ----- 2.601 -0.445 0.239 RESID 99 (G): 3.433 ----- ----- -0.094 ----- 0.529 RESID 100 (Y): -1.552 0.061 ----- 2.098 3.496 0.395 RESID 101 (E): -2.221 0.279 ----- 2.769 -0.565 1.903 RESID 102 (K): -5.205 -0.372 ----- -0.995 0.151 0.496 RESID 103 (L): 0.706 -0.585 ----- 2.595 -0.577 -0.312 RESID 104 (C): 12.792 -0.575 ----- -0.380 4.193 -0.230 RESID 105 (C): 2.409 0.090 ----- 1.041 2.073 0.357 RESID 106 (L): -4.972 -0.165 ----- -0.661 -0.902 0.463 RESID 107 (R): 3.713 -0.354 ----- 2.055 -0.697 -0.055 RESID 108 (C): 1.090 -0.634 ----- 6.372 3.638 0.123 RESID 109 (I): -6.860 0.241 ----- -0.460 -0.655 -0.338 RESID 110 (Q): -0.612 0.160 ----- -0.851 2.782 -1.169 RESID 111 (K): 2.946 -0.336 ----- 0.985 -1.613 0.080 RESID 112 (N): 2.422 0.121 ----- -1.428 -0.523 -0.317 RESID 113 (E): 2.813 -0.322 ----- 2.108 -0.063 0.723 RESID 114 (T): -0.749 -0.249 ----- 2.258 -0.671 0.372 RESID 115 (N): -0.061 -0.114 ----- -0.378 0.035 -0.471 RESID 116 (N): -3.523 -0.367 ----- 0.858 -2.189 -0.036 RESID 117 (G): 0.135 ----- ----- 0.538 ----- -0.300 RESID 118 (S): -0.249 -0.044 ----- -0.348 0.412 -0.404 RESID 119 (T): -2.605 -0.144 ----- 0.532 -1.155 0.535 RESID 120 (C): 1.029 -0.455 ----- 2.933 2.439 -0.481 RESID 121 (I): 8.532 0.067 ----- 0.265 -0.282 -0.071 RESID 122 (C): 5.794 0.914 ----- -0.201 4.899 1.657 RESID 123 (R): -1.087 -0.184 ----- -4.970 -2.523 -0.147 RESID 124 (V): 1.207 0.057 ----- 0.513 2.203 -0.009 RESID 125 (P): ----- -0.254 ----- 0.784 -0.530 ----- RESID 126 (R): 8.208 -0.156 ----- 0.139 -0.157 0.746 RESID 127 (A): -1.718 0.103 ----- -0.007 0.366 0.924 RESID 128 (Q): -1.008 0.116 ----- 0.019 -0.086 -0.769 RESID 129 (L): 0.178 0.180 ----- -0.076 0.094 0.142 RESID 130 (E): 0.545 0.052 ----- -0.513 0.184 0.223 RESID 131 (E): 1.643 0.171 ----- -0.178 -0.136 0.142 RESID 132 (E): 0.243 -0.026 ----- 0.174 -0.127 0.585 RESID 133 (A): -0.511 0.050 ----- -0.224 -0.165 0.114 RESID 134 (R): 0.817 0.084 ----- 0.868 0.554 0.254 RESID 135 (K): -0.273 -0.055 ----- 0.452 0.182 0.472 RESID 136 (K): -0.141 -0.117 ----- 1.448 1.254 0.294 RESID 137 (G): -0.079 ----- ----- 0.138 ----- 0.380 RESID 138 (T): -0.414 0.076 ----- -1.082 -0.348 0.146 RESID 139 (Q): -0.689 -0.121 ----- -0.544 -0.931 -0.027 RESID 140 (V): 4.527 -0.661 ----- 1.968 -1.512 0.489 RESID 141 (S): ----- -0.149 ----- -0.097 -0.050 ----- RESID 142 (F): -2.244 -0.295 ----- 0.922 -1.323 -0.834 RESID 143 (H): 8.193 -0.198 ----- 0.442 -0.342 1.174 RESID 144 (Q): -0.765 -0.312 ----- 0.532 1.080 0.225 RESID 145 (C): 4.247 0.084 ----- 0.760 3.773 0.037 RESID 146 (V): -7.911 0.042 ----- -0.790 -0.215 -0.304 RESID 147 (H): 2.045 0.269 ----- 0.462 3.068 -1.251 RESID 148 (C): -0.019 0.049 ----- 2.368 2.703 0.130 RESID 149 (G): 4.628 ----- ----- 0.977 ----- -1.380 RESID 150 (C): 6.918 -0.623 ----- 3.876 1.172 1.071 RESID 151 (R): -1.998 0.303 ----- 1.470 1.033 -0.152 RESID 152 (G): 8.852 ----- ----- 0.198 ----- 2.056 RESID 153 (C): 7.264 0.028 ----- 1.205 3.596 0.663 RESID 154 (A): -0.579 -0.588 ----- 1.538 -2.251 0.287 RESID 155 (S): -0.648 -0.188 ----- 0.331 -0.391 0.603 RESID 156 (T): -4.324 0.243 ----- -3.815 0.801 -0.665 DATA CS_STAT_INFO N RMS: 3.335 ppm Count: 150 Average Difference: -0.346 +/- 3.328 ppm DATA CS_STAT_INFO HA RMS: 0.319 ppm Count: 163 Average Difference: 0.032 +/- 0.318 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.350 ppm Count: 156 Average Difference: -0.273 +/- 1.326 ppm DATA CS_STAT_INFO CB RMS: 1.292 ppm Count: 148 Average Difference: -0.236 +/- 1.274 ppm DATA CS_STAT_INFO HN RMS: 0.602 ppm Count: 150 Average Difference: -0.146 +/- 0.586 ppm ############################################################################ For conformer 22: Atom Original Corrected SPARTA Difference RESID 0 (G): CA 43.750 43.750 45.899 -2.149 RESID 1 (S): N 117.201 117.201 116.097 1.104 RESID 1 (S): HA 4.809 4.809 4.593 0.216 RESID 1 (S): CA 56.525 56.525 56.602 -0.077 RESID 1 (S): CB 63.385 63.385 63.922 -0.537 RESID 1 (S): H 8.381 8.381 8.065 0.316 RESID 2 (P): HA 4.468 4.468 4.514 -0.046 RESID 2 (P): CA 63.292 63.292 62.973 0.319 RESID 2 (P): CB 32.174 32.174 32.189 -0.015 RESID 3 (R): N 121.649 121.649 124.033 -2.384 RESID 3 (R): HA 4.324 4.324 4.604 -0.280 RESID 3 (R): CA 56.226 56.226 55.650 0.576 RESID 3 (R): CB 30.732 30.732 30.248 0.484 RESID 3 (R): H 8.428 8.428 8.421 0.008 RESID 4 (I): N 122.500 122.500 119.682 2.818 RESID 4 (I): HA 4.181 4.181 4.616 -0.435 RESID 4 (I): CA 60.943 60.943 60.967 -0.024 RESID 4 (I): CB 38.751 38.751 40.188 -1.437 RESID 4 (I): H 8.165 8.165 8.447 -0.282 RESID 5 (K): N 126.237 126.237 122.546 3.691 RESID 5 (K): HA 4.402 4.402 4.657 -0.255 RESID 5 (K): CA 56.422 56.422 55.321 1.101 RESID 5 (K): CB 33.130 33.130 34.484 -1.354 RESID 5 (K): H 8.500 8.500 8.435 0.065 RESID 6 (T): N 116.495 116.495 113.499 2.996 RESID 6 (T): HA 4.323 4.323 4.652 -0.329 RESID 6 (T): CA 61.918 61.918 61.184 0.734 RESID 6 (T): CB 69.963 69.963 70.104 -0.141 RESID 6 (T): H 8.194 8.194 8.168 0.026 RESID 7 (R): N 124.128 124.128 121.467 2.661 RESID 7 (R): HA 4.396 4.396 4.558 -0.162 RESID 7 (R): CA 56.128 56.128 55.949 0.179 RESID 7 (R): CB 30.953 30.953 30.863 0.090 RESID 7 (R): H 8.458 8.458 8.528 -0.070 RESID 8 (R): N 123.384 123.384 120.402 2.982 RESID 8 (R): HA 4.424 4.424 4.559 -0.135 RESID 8 (R): CA 56.011 56.011 55.364 0.647 RESID 8 (R): CB 31.058 31.058 31.591 -0.533 RESID 8 (R): H 8.526 8.526 8.170 0.356 RESID 9 (S): N 118.446 118.446 115.886 2.560 RESID 9 (S): HA 4.473 4.473 4.321 0.152 RESID 9 (S): CA 58.568 58.568 58.579 -0.011 RESID 9 (S): CB 63.986 63.986 63.422 0.564 RESID 9 (S): H 8.450 8.450 8.538 -0.088 RESID 10 (K): N 124.117 124.117 123.386 0.731 RESID 10 (K): HA 4.673 4.673 4.669 0.004 RESID 10 (K): CA 54.412 54.412 53.515 0.897 RESID 10 (K): CB 32.693 32.693 33.097 -0.404 RESID 10 (K): H 8.426 8.426 7.986 0.440 RESID 11 (P): HA 4.360 4.360 4.489 -0.129 RESID 11 (P): CA 62.861 62.861 62.577 0.284 RESID 11 (P): CB 32.106 32.106 32.708 -0.602 RESID 12 (A): N 124.420 124.420 120.535 3.885 RESID 12 (A): HA 2.889 2.889 2.732 0.157 RESID 12 (A): CA 49.735 49.735 50.738 -1.003 RESID 12 (A): CB 18.066 18.066 16.614 1.452 RESID 12 (A): H 7.890 7.890 7.567 0.323 RESID 13 (P): HA 4.207 4.207 4.466 -0.259 RESID 13 (P): CA 62.111 62.111 61.598 0.513 RESID 13 (P): CB 32.582 32.582 32.441 0.141 RESID 14 (D): N 119.535 119.535 120.643 -1.108 RESID 14 (D): HA 4.379 4.379 4.305 0.074 RESID 14 (D): CA 56.427 56.427 57.823 -1.396 RESID 14 (D): CB 41.177 41.177 40.379 0.798 RESID 14 (D): H 8.206 8.206 8.714 -0.508 RESID 15 (G): N 113.273 113.273 108.153 5.120 RESID 15 (G): CA 45.146 45.146 46.798 -1.652 RESID 15 (G): H 8.723 8.723 8.513 0.210 RESID 16 (F): N 123.113 123.113 122.645 0.468 RESID 16 (F): HA 4.125 4.125 4.232 -0.107 RESID 16 (F): CA 60.715 60.715 59.502 1.213 RESID 16 (F): CB 39.639 39.639 39.049 0.590 RESID 16 (F): H 8.127 8.127 8.275 -0.148 RESID 17 (E): N 115.695 115.695 119.412 -3.717 RESID 17 (E): HA 3.768 3.768 3.800 -0.032 RESID 17 (E): CA 59.234 59.234 59.400 -0.166 RESID 17 (E): CB 28.495 28.495 29.293 -0.798 RESID 17 (E): H 9.088 9.088 8.140 0.948 RESID 18 (K): N 115.887 115.887 117.084 -1.197 RESID 18 (K): HA 4.165 4.165 4.070 0.095 RESID 18 (K): CA 58.249 58.249 58.801 -0.552 RESID 18 (K): CB 32.725 32.725 32.920 -0.195 RESID 18 (K): H 7.285 7.285 7.795 -0.510 RESID 19 (I): N 110.277 110.277 110.759 -0.482 RESID 19 (I): HA 4.722 4.722 4.740 -0.018 RESID 19 (I): CA 61.093 61.093 59.789 1.304 RESID 19 (I): CB 39.139 39.139 38.222 0.917 RESID 19 (I): H 7.031 7.031 7.481 -0.450 RESID 20 (K): N 124.540 124.540 122.802 1.738 RESID 20 (K): HA 3.603 3.603 3.866 -0.263 RESID 20 (K): CA 60.917 60.917 59.895 1.022 RESID 20 (K): CB 30.210 30.210 30.521 -0.311 RESID 20 (K): H 7.666 7.666 7.580 0.086 RESID 21 (P): HA 4.292 4.292 4.587 -0.295 RESID 21 (P): CA 66.990 66.990 65.214 1.776 RESID 21 (P): CB 30.779 30.779 31.400 -0.621 RESID 22 (T): N 114.917 114.917 115.743 -0.826 RESID 22 (T): HA 3.866 3.866 4.048 -0.182 RESID 22 (T): CA 66.575 66.575 66.633 -0.059 RESID 22 (T): CB 68.731 68.731 68.067 0.664 RESID 22 (T): H 7.331 7.331 8.354 -1.023 RESID 23 (L): N 120.152 120.152 120.467 -0.315 RESID 23 (L): HA 4.397 4.397 4.038 0.359 RESID 23 (L): CA 58.740 58.740 57.873 0.867 RESID 23 (L): CB 40.489 40.489 41.907 -1.418 RESID 23 (L): H 7.991 7.991 7.496 0.495 RESID 24 (T): N 119.365 119.365 115.426 3.939 RESID 24 (T): HA 4.095 4.095 3.920 0.175 RESID 24 (T): CA 66.834 66.834 67.073 -0.239 RESID 24 (T): CB 68.614 68.614 68.427 0.187 RESID 24 (T): H 9.175 9.175 7.541 1.634 RESID 25 (D): N 122.865 122.865 121.268 1.597 RESID 25 (D): HA 4.483 4.483 4.339 0.144 RESID 25 (D): CA 58.158 58.158 57.107 1.051 RESID 25 (D): CB 40.329 40.329 40.678 -0.349 RESID 25 (D): H 7.714 7.714 7.731 -0.017 RESID 26 (F): N 116.182 116.182 118.412 -2.230 RESID 26 (F): HA 4.457 4.457 4.171 0.286 RESID 26 (F): CA 62.531 62.531 61.781 0.750 RESID 26 (F): CB 39.468 39.468 38.909 0.559 RESID 26 (F): H 7.816 7.816 7.795 0.021 RESID 27 (E): N 120.107 120.107 119.330 0.777 RESID 27 (E): HA 4.113 4.113 3.993 0.120 RESID 27 (E): CA 59.852 59.852 59.946 -0.094 RESID 27 (E): CB 29.692 29.692 29.317 0.375 RESID 27 (E): H 8.068 8.068 7.935 0.133 RESID 28 (I): N 121.494 121.494 119.799 1.695 RESID 28 (I): HA 3.718 3.718 3.751 -0.033 RESID 28 (I): CA 65.002 65.002 65.092 -0.090 RESID 28 (I): CB 38.023 38.023 37.805 0.218 RESID 28 (I): H 8.531 8.531 7.345 1.186 RESID 29 (Q): N 118.941 118.941 120.209 -1.268 RESID 29 (Q): HA 4.180 4.180 4.223 -0.043 RESID 29 (Q): CA 59.507 59.507 58.778 0.729 RESID 29 (Q): CB 29.783 29.783 28.710 1.073 RESID 29 (Q): H 8.117 8.117 7.637 0.480 RESID 30 (L): N 121.724 121.724 121.032 0.692 RESID 30 (L): HA 4.032 4.032 4.003 0.029 RESID 30 (L): CA 58.333 58.333 58.176 0.157 RESID 30 (L): CB 42.339 42.339 41.868 0.471 RESID 30 (L): H 8.677 8.677 8.824 -0.147 RESID 31 (R): N 120.629 120.629 119.055 1.574 RESID 31 (R): HA 4.105 4.105 4.113 -0.008 RESID 31 (R): CA 59.340 59.340 59.950 -0.610 RESID 31 (R): CB 30.044 30.044 29.698 0.346 RESID 31 (R): H 8.227 8.227 8.610 -0.383 RESID 32 (D): N 120.233 120.233 120.095 0.138 RESID 32 (D): HA 4.484 4.484 4.376 0.108 RESID 32 (D): CA 57.199 57.199 57.434 -0.235 RESID 32 (D): CB 40.202 40.202 40.386 -0.184 RESID 32 (D): H 8.407 8.407 7.693 0.714 RESID 33 (A): N 121.939 121.939 122.602 -0.663 RESID 33 (A): HA 4.321 4.321 4.113 0.208 RESID 33 (A): CA 54.207 54.207 55.062 -0.855 RESID 33 (A): CB 18.738 18.738 18.379 0.359 RESID 33 (A): H 8.057 8.057 7.492 0.565 RESID 34 (Q): N 114.736 114.736 117.546 -2.810 RESID 34 (Q): HA 4.248 4.248 4.024 0.224 RESID 34 (Q): CA 56.567 56.567 58.943 -2.376 RESID 34 (Q): CB 29.743 29.743 28.773 0.970 RESID 34 (Q): H 7.746 7.746 8.653 -0.907 RESID 35 (K): N 120.534 120.534 118.069 2.465 RESID 35 (K): HA 4.232 4.232 4.299 -0.067 RESID 35 (K): CA 57.427 57.427 58.135 -0.708 RESID 35 (K): CB 32.887 32.887 32.847 0.040 RESID 35 (K): H 7.570 7.570 7.974 -0.404 RESID 36 (D): N 120.943 120.943 120.792 0.151 RESID 36 (D): HA 4.595 4.595 4.378 0.217 RESID 36 (D): CA 54.983 54.983 56.895 -1.912 RESID 36 (D): CB 41.129 41.129 40.282 0.847 RESID 36 (D): H 8.375 8.375 8.592 -0.217 RESID 37 (K): N 122.598 122.598 119.195 3.403 RESID 37 (K): HA 4.365 4.365 3.976 0.389 RESID 37 (K): CA 56.725 56.725 58.413 -1.688 RESID 37 (K): CB 32.823 32.823 32.819 0.004 RESID 37 (K): H 8.446 8.446 7.893 0.553 RESID 38 (S): N 115.849 115.849 113.882 1.967 RESID 38 (S): HA 4.423 4.423 4.200 0.223 RESID 38 (S): CA 59.193 59.193 58.656 0.537 RESID 38 (S): CB 63.744 63.744 61.808 1.936 RESID 38 (S): H 8.392 8.392 7.968 0.424 RESID 39 (S): N 117.258 117.258 114.374 2.884 RESID 39 (S): HA 4.445 4.445 4.123 0.322 RESID 39 (S): CA 58.933 58.933 59.974 -1.041 RESID 39 (S): CB 63.711 63.711 63.794 -0.083 RESID 39 (S): H 8.283 8.283 8.349 -0.066 RESID 40 (K): N 122.427 122.427 122.000 0.427 RESID 40 (K): HA 4.321 4.321 4.331 -0.010 RESID 40 (K): CA 56.847 56.847 57.033 -0.186 RESID 40 (K): CB 32.764 32.764 30.879 1.885 RESID 40 (K): H 8.263 8.263 8.384 -0.121 RESID 41 (L): N 121.281 121.281 120.103 1.178 RESID 41 (L): HA 4.308 4.308 4.402 -0.094 RESID 41 (L): CA 55.335 55.335 55.766 -0.431 RESID 41 (L): CB 42.212 42.212 42.745 -0.533 RESID 41 (L): H 8.068 8.068 8.098 -0.030 RESID 42 (A): N 123.964 123.964 121.648 2.316 RESID 42 (A): HA 4.274 4.274 4.581 -0.307 RESID 42 (A): CA 52.851 52.851 51.793 1.058 RESID 42 (A): CB 19.135 19.135 20.440 -1.305 RESID 42 (A): H 8.111 8.111 7.976 0.135 RESID 43 (A): N 122.146 122.146 121.141 1.005 RESID 43 (A): HA 4.297 4.297 4.750 -0.453 RESID 43 (A): CA 52.727 52.727 51.247 1.480 RESID 43 (A): CB 19.318 19.318 20.043 -0.725 RESID 43 (A): H 8.101 8.101 8.185 -0.084 RESID 44 (K): N 119.454 119.454 119.560 -0.106 RESID 44 (K): HA 4.349 4.349 3.919 0.430 RESID 44 (K): CA 56.267 56.267 56.676 -0.409 RESID 44 (K): CB 32.825 32.825 31.295 1.530 RESID 44 (K): H 8.198 8.198 8.635 -0.437 RESID 45 (S): N 116.660 116.660 114.086 2.574 RESID 45 (S): HA 4.368 4.368 4.284 0.084 RESID 45 (S): CA 58.477 58.477 60.458 -1.981 RESID 45 (S): CB 64.063 64.063 63.873 0.190 RESID 45 (S): H 8.251 8.251 8.533 -0.282 RESID 46 (N): N 120.516 120.516 119.531 0.985 RESID 46 (N): HA 4.361 4.361 4.129 0.232 RESID 46 (N): CA 54.657 54.657 56.628 -1.971 RESID 46 (N): CB 37.649 37.649 37.795 -0.146 RESID 46 (N): H 8.498 8.498 8.493 0.005 RESID 47 (E): N 117.964 117.964 117.979 -0.015 RESID 47 (E): HA 3.350 3.350 2.893 0.457 RESID 47 (E): CA 59.213 59.213 59.159 0.054 RESID 47 (E): CB 28.998 28.998 28.769 0.229 RESID 47 (E): H 8.016 8.016 8.140 -0.124 RESID 48 (Q): N 119.468 119.468 119.667 -0.199 RESID 48 (Q): HA 4.250 4.250 4.034 0.216 RESID 48 (Q): CA 58.529 58.529 58.539 -0.010 RESID 48 (Q): CB 28.902 28.902 28.653 0.249 RESID 48 (Q): H 7.892 7.892 7.455 0.437 RESID 49 (L): N 120.145 120.145 120.017 0.128 RESID 49 (L): HA 4.232 4.232 3.990 0.242 RESID 49 (L): CA 57.479 57.479 57.645 -0.166 RESID 49 (L): CB 41.391 41.391 41.631 -0.240 RESID 49 (L): H 7.699 7.699 8.339 -0.641 RESID 50 (W): N 119.596 119.596 118.275 1.321 RESID 50 (W): HA 4.520 4.520 4.463 0.057 RESID 50 (W): CA 58.353 58.353 57.733 0.620 RESID 50 (W): CB 28.880 28.880 27.865 1.015 RESID 50 (W): H 8.385 8.385 8.207 0.178 RESID 51 (E): N 119.362 119.362 118.709 0.653 RESID 51 (E): HA 4.145 4.145 4.108 0.037 RESID 51 (E): CA 60.035 60.035 59.390 0.645 RESID 51 (E): CB 29.675 29.675 29.330 0.345 RESID 51 (E): H 8.223 8.223 7.920 0.303 RESID 52 (I): N 119.018 119.018 120.175 -1.157 RESID 52 (I): HA 3.673 3.673 3.724 -0.051 RESID 52 (I): CA 65.511 65.511 65.264 0.246 RESID 52 (I): CB 38.532 38.532 38.130 0.402 RESID 52 (I): H 7.801 7.801 7.605 0.196 RESID 53 (M): N 118.133 118.133 116.823 1.310 RESID 53 (M): HA 4.452 4.452 4.064 0.388 RESID 53 (M): CA 58.216 58.216 58.668 -0.452 RESID 53 (M): CB 31.838 31.838 31.880 -0.042 RESID 53 (M): H 8.411 8.411 7.790 0.621 RESID 54 (Q): N 120.855 120.855 118.835 2.020 RESID 54 (Q): HA 4.333 4.333 4.060 0.273 RESID 54 (Q): CA 59.004 59.004 58.757 0.247 RESID 54 (Q): CB 27.824 27.824 28.888 -1.064 RESID 54 (Q): H 8.860 8.860 8.491 0.369 RESID 55 (L): N 122.788 122.788 119.886 2.902 RESID 55 (L): HA 4.302 4.302 4.185 0.117 RESID 55 (L): CA 58.685 58.685 57.991 0.694 RESID 55 (L): CB 42.695 42.695 41.800 0.895 RESID 55 (L): H 8.298 8.298 8.168 0.131 RESID 56 (H): N 118.426 118.426 117.920 0.506 RESID 56 (H): HA 4.317 4.317 4.157 0.160 RESID 56 (H): CA 60.732 60.732 60.199 0.533 RESID 56 (H): CB 30.530 30.530 29.643 0.887 RESID 56 (H): H 8.416 8.416 7.773 0.643 RESID 57 (H): N 121.197 121.197 119.307 1.890 RESID 57 (H): HA 4.318 4.318 4.528 -0.210 RESID 57 (H): CA 60.739 60.739 58.602 2.137 RESID 57 (H): CB 28.726 28.726 30.182 -1.456 RESID 57 (H): H 8.608 8.608 8.143 0.465 RESID 58 (Q): N 118.739 118.739 118.570 0.169 RESID 58 (Q): HA 4.202 4.202 4.161 0.041 RESID 58 (Q): CA 59.507 59.507 59.444 0.063 RESID 58 (Q): CB 29.111 29.111 28.662 0.449 RESID 58 (Q): H 9.206 9.206 8.272 0.934 RESID 59 (R): N 122.498 122.498 120.396 2.102 RESID 59 (R): HA 3.437 3.437 3.729 -0.292 RESID 59 (R): CA 60.361 60.361 59.054 1.307 RESID 59 (R): H 8.623 8.623 8.068 0.555 RESID 60 (S): N 114.930 114.930 115.415 -0.485 RESID 60 (S): HA 4.515 4.515 4.211 0.304 RESID 60 (S): CA 64.832 64.832 61.585 3.247 RESID 60 (S): CB 63.583 63.583 62.983 0.600 RESID 60 (S): H 7.993 7.993 8.326 -0.333 RESID 61 (R): N 124.417 124.417 122.601 1.816 RESID 61 (R): HA 4.204 4.204 4.061 0.143 RESID 61 (R): CA 58.852 58.852 59.758 -0.906 RESID 61 (R): CB 29.077 29.077 30.182 -1.105 RESID 61 (R): H 9.569 9.569 8.446 1.123 RESID 62 (Y): N 124.484 124.484 121.043 3.441 RESID 62 (Y): HA 4.676 4.676 4.289 0.387 RESID 62 (Y): CA 61.006 61.006 62.026 -1.020 RESID 62 (Y): CB 38.392 38.392 38.704 -0.312 RESID 62 (Y): H 8.622 8.622 8.215 0.407 RESID 63 (I): N 119.789 119.789 119.090 0.699 RESID 63 (I): HA 3.492 3.492 3.732 -0.240 RESID 63 (I): CA 65.693 65.693 65.680 0.013 RESID 63 (I): CB 38.023 38.023 38.204 -0.181 RESID 63 (I): H 7.588 7.588 8.227 -0.639 RESID 64 (Y): N 120.485 120.485 121.513 -1.028 RESID 64 (Y): HA 4.577 4.577 4.256 0.321 RESID 64 (Y): CA 61.759 61.759 62.884 -1.125 RESID 64 (Y): CB 39.772 39.772 38.484 1.288 RESID 64 (Y): H 9.166 9.166 9.215 -0.049 RESID 65 (T): N 117.072 117.072 117.304 -0.232 RESID 65 (T): HA 3.562 3.562 4.048 -0.486 RESID 65 (T): CA 67.016 67.016 67.876 -0.860 RESID 65 (T): CB 68.711 68.711 68.527 0.184 RESID 65 (T): H 8.987 8.987 8.914 0.073 RESID 66 (L): N 122.107 122.107 120.506 1.601 RESID 66 (L): HA 3.782 3.782 4.320 -0.538 RESID 66 (L): CA 58.476 58.476 58.147 0.329 RESID 66 (L): CB 43.183 43.183 41.013 2.170 RESID 66 (L): H 8.286 8.286 7.654 0.632 RESID 67 (Y): N 115.264 115.264 119.486 -4.222 RESID 67 (Y): HA 4.344 4.344 4.052 0.292 RESID 67 (Y): CA 60.830 60.830 61.422 -0.592 RESID 67 (Y): CB 40.376 40.376 39.429 0.946 RESID 67 (Y): H 7.983 7.983 8.211 -0.228 RESID 68 (Y): N 113.945 113.945 116.514 -2.569 RESID 68 (Y): HA 3.699 3.699 4.228 -0.529 RESID 68 (Y): CA 62.030 62.030 60.201 1.829 RESID 68 (Y): CB 38.046 38.046 38.733 -0.687 RESID 68 (Y): H 8.297 8.297 8.210 0.087 RESID 69 (K): N 114.346 114.346 118.495 -4.149 RESID 69 (K): HA 4.564 4.564 4.567 -0.003 RESID 69 (K): CA 56.821 56.821 56.719 0.102 RESID 69 (K): CB 31.980 31.980 33.678 -1.698 RESID 69 (K): H 7.084 7.084 7.542 -0.458 RESID 70 (R): N 114.676 114.676 118.871 -4.195 RESID 70 (R): HA 4.251 4.251 4.123 0.128 RESID 70 (R): CA 56.314 56.314 56.983 -0.669 RESID 70 (R): CB 31.128 31.128 30.533 0.595 RESID 70 (R): H 8.178 8.178 8.238 -0.060 RESID 71 (K): N 115.371 115.371 115.783 -0.412 RESID 71 (K): HA 4.036 4.036 3.797 0.239 RESID 71 (K): CA 57.121 57.121 57.294 -0.173 RESID 71 (K): CB 28.897 28.897 30.222 -1.325 RESID 71 (K): H 6.843 6.843 7.823 -0.980 RESID 72 (A): N 117.701 117.701 121.104 -3.403 RESID 72 (A): HA 4.395 4.395 4.460 -0.065 RESID 72 (A): CA 52.597 52.597 52.052 0.545 RESID 72 (A): CB 21.560 21.560 19.837 1.723 RESID 72 (A): H 8.560 8.560 7.655 0.905 RESID 73 (I): N 107.605 107.605 117.634 -10.029 RESID 73 (I): CB 42.724 42.724 41.173 1.550 RESID 73 (I): H 7.074 7.074 7.420 -0.346 RESID 74 (S): N 118.425 118.425 118.370 0.055 RESID 74 (S): HA 4.484 4.484 4.890 -0.406 RESID 74 (S): CA 57.082 57.082 57.309 -0.227 RESID 74 (S): CB 65.396 65.396 65.101 0.295 RESID 74 (S): H 8.797 8.797 8.384 0.413 RESID 75 (K): N 121.891 121.891 124.541 -2.650 RESID 75 (K): HA 3.851 3.851 4.216 -0.365 RESID 75 (K): CA 59.624 59.624 60.056 -0.432 RESID 75 (K): CB 32.368 32.368 32.456 -0.088 RESID 75 (K): H 9.024 9.024 9.138 -0.114 RESID 76 (D): N 115.908 115.908 118.760 -2.852 RESID 76 (D): HA 4.423 4.423 4.415 0.008 RESID 76 (D): CA 57.362 57.362 57.332 0.030 RESID 76 (D): CB 40.391 40.391 40.278 0.113 RESID 76 (D): H 8.161 8.161 8.503 -0.342 RESID 77 (L): N 121.705 121.705 121.454 0.251 RESID 77 (L): HA 4.180 4.180 4.098 0.082 RESID 77 (L): CA 57.818 57.818 57.847 -0.029 RESID 77 (L): H 8.345 8.345 7.730 0.615 RESID 78 (Y): N 121.511 121.511 119.674 1.837 RESID 78 (Y): HA 3.789 3.789 3.984 -0.195 RESID 78 (Y): CA 62.857 62.857 60.602 2.255 RESID 78 (Y): CB 38.369 38.369 37.764 0.605 RESID 78 (Y): H 8.598 8.598 8.522 0.076 RESID 79 (D): N 117.189 117.189 119.628 -2.439 RESID 79 (D): HA 4.066 4.066 3.988 0.078 RESID 79 (D): CA 57.219 57.219 57.399 -0.180 RESID 79 (D): CB 40.003 40.003 40.722 -0.719 RESID 79 (D): H 9.106 9.106 8.510 0.596 RESID 80 (W): N 123.400 123.400 122.580 0.820 RESID 80 (W): HA 4.160 4.160 4.134 0.026 RESID 80 (W): CA 62.368 62.368 61.904 0.464 RESID 80 (W): CB 29.969 29.969 29.334 0.635 RESID 80 (W): H 7.931 7.931 8.500 -0.569 RESID 81 (L): N 119.674 119.674 118.714 0.960 RESID 81 (L): HA 3.971 3.971 2.808 1.163 RESID 81 (L): CA 58.294 58.294 57.537 0.757 RESID 81 (L): CB 41.818 41.818 41.550 0.268 RESID 81 (L): H 8.814 8.814 7.990 0.824 RESID 82 (I): N 118.746 118.746 118.940 -0.194 RESID 82 (I): HA 3.861 3.861 3.885 -0.024 RESID 82 (I): CA 62.734 62.734 63.124 -0.390 RESID 82 (I): CB 36.236 36.236 36.436 -0.200 RESID 82 (I): H 7.886 7.886 7.585 0.301 RESID 83 (K): N 124.819 124.819 119.084 5.735 RESID 83 (K): HA 3.911 3.911 4.106 -0.195 RESID 83 (K): CA 59.643 59.643 57.790 1.853 RESID 83 (K): CB 32.027 32.027 32.860 -0.833 RESID 83 (K): H 8.224 8.224 7.595 0.629 RESID 84 (E): N 115.404 115.404 117.885 -2.481 RESID 84 (E): HA 3.841 3.841 4.259 -0.418 RESID 84 (E): CA 55.582 55.582 55.419 0.163 RESID 84 (E): CB 29.459 29.459 28.683 0.776 RESID 84 (E): H 8.138 8.138 7.251 0.887 RESID 85 (K): N 111.563 111.563 118.894 -7.331 RESID 85 (K): HA 3.820 3.820 3.957 -0.137 RESID 85 (K): CA 57.890 57.890 57.100 0.790 RESID 85 (K): CB 28.005 28.005 30.480 -2.475 RESID 85 (K): H 7.719 7.719 7.815 -0.096 RESID 86 (Y): N 116.916 116.916 117.535 -0.619 RESID 86 (Y): HA 4.137 4.137 4.457 -0.320 RESID 86 (Y): CA 61.228 61.228 58.838 2.390 RESID 86 (Y): CB 39.535 39.535 41.046 -1.511 RESID 86 (Y): H 8.521 8.521 7.934 0.587 RESID 87 (A): N 113.715 113.715 118.960 -5.245 RESID 87 (A): HA 4.738 4.738 4.384 0.354 RESID 87 (A): CA 49.121 49.121 50.538 -1.417 RESID 87 (A): CB 23.295 23.295 21.948 1.347 RESID 87 (A): H 6.959 6.959 7.652 -0.693 RESID 88 (D): N 119.344 119.344 121.029 -1.685 RESID 88 (D): HA 4.544 4.544 4.938 -0.394 RESID 88 (D): CA 52.714 52.714 52.822 -0.108 RESID 88 (D): CB 41.845 41.845 42.987 -1.142 RESID 88 (D): H 7.870 7.870 8.492 -0.622 RESID 89 (K): N 125.312 125.312 126.336 -1.024 RESID 89 (K): HA 3.834 3.834 4.091 -0.257 RESID 89 (K): CA 59.409 59.409 59.447 -0.038 RESID 89 (K): CB 32.848 32.848 32.338 0.510 RESID 89 (K): H 8.467 8.467 8.807 -0.340 RESID 90 (L): N 119.899 119.899 121.544 -1.645 RESID 90 (L): HA 4.023 4.023 4.022 0.001 RESID 90 (L): CA 57.049 57.049 57.953 -0.904 RESID 90 (L): CB 41.099 41.099 41.664 -0.565 RESID 90 (L): H 8.076 8.076 8.065 0.011 RESID 91 (L): N 123.148 123.148 120.550 2.598 RESID 91 (L): HA 3.498 3.498 3.774 -0.276 RESID 91 (L): CA 56.971 56.971 57.996 -1.025 RESID 91 (L): CB 41.823 41.823 41.076 0.747 RESID 91 (L): H 7.120 7.120 8.430 -1.310 RESID 92 (I): N 116.780 116.780 118.738 -1.958 RESID 92 (I): HA 3.265 3.265 3.864 -0.599 RESID 92 (I): CA 65.178 65.178 65.533 -0.355 RESID 92 (I): CB 38.209 38.209 37.785 0.424 RESID 92 (I): H 7.384 7.384 7.847 -0.463 RESID 93 (A): N 117.061 117.061 122.557 -5.496 RESID 93 (A): HA 3.930 3.930 4.056 -0.126 RESID 93 (A): CA 54.839 54.839 55.548 -0.709 RESID 93 (A): CB 18.125 18.125 18.171 -0.045 RESID 93 (A): H 7.437 7.437 8.846 -1.409 RESID 94 (K): N 116.036 116.036 118.732 -2.696 RESID 94 (K): HA 3.803 3.803 3.554 0.249 RESID 94 (K): CA 56.945 56.945 58.436 -1.491 RESID 94 (K): CB 31.047 31.047 31.653 -0.606 RESID 94 (K): H 7.012 7.012 7.906 -0.894 RESID 95 (W): N 118.700 118.700 116.727 1.973 RESID 95 (W): HA 4.814 4.814 4.512 0.302 RESID 95 (W): CA 57.136 57.136 59.409 -2.273 RESID 95 (W): CB 28.171 28.171 29.111 -0.941 RESID 95 (W): H 7.611 7.611 7.494 0.117 RESID 96 (R): N 113.031 113.031 116.297 -3.266 RESID 96 (R): HA 4.233 4.233 4.299 -0.066 RESID 96 (R): CA 56.234 56.234 57.842 -1.607 RESID 96 (R): CB 30.245 30.245 30.762 -0.517 RESID 96 (R): H 7.066 7.066 7.505 -0.439 RESID 97 (K): N 123.252 123.252 119.163 4.089 RESID 97 (K): HA 4.634 4.634 4.304 0.330 RESID 97 (K): CA 54.937 54.937 57.134 -2.197 RESID 97 (K): CB 34.166 34.166 32.788 1.378 RESID 97 (K): H 8.467 8.467 8.162 0.305 RESID 98 (T): N 119.993 119.993 112.690 7.303 RESID 98 (T): HA 4.224 4.224 4.483 -0.259 RESID 98 (T): CA 64.670 64.670 61.850 2.820 RESID 98 (T): CB 69.200 69.200 69.355 -0.155 RESID 98 (T): H 8.329 8.329 8.251 0.078 RESID 99 (G): N 116.645 116.645 112.424 4.221 RESID 99 (G): CA 45.047 45.047 44.868 0.179 RESID 99 (G): H 9.273 9.273 8.726 0.547 RESID 100 (Y): N 120.784 120.784 119.929 0.855 RESID 100 (Y): HA 4.704 4.704 4.777 -0.073 RESID 100 (Y): CA 57.697 57.697 55.945 1.752 RESID 100 (Y): CB 39.413 39.413 37.292 2.121 RESID 100 (Y): H 8.457 8.457 8.233 0.224 RESID 101 (E): N 119.482 119.482 121.549 -2.067 RESID 101 (E): HA 4.601 4.601 4.494 0.107 RESID 101 (E): CA 61.207 61.207 57.477 3.730 RESID 101 (E): CB 29.648 29.648 30.527 -0.879 RESID 101 (E): H 9.836 9.836 8.688 1.148 RESID 102 (K): N 115.179 115.179 120.813 -5.634 RESID 102 (K): HA 4.295 4.295 4.691 -0.396 RESID 102 (K): CA 54.207 54.207 55.620 -1.413 RESID 102 (K): CB 32.489 32.489 32.656 -0.167 RESID 102 (K): H 8.291 8.291 7.817 0.474 RESID 103 (L): N 119.637 119.637 118.949 0.688 RESID 103 (L): HA 4.385 4.385 5.025 -0.640 RESID 103 (L): CA 56.549 56.549 53.959 2.590 RESID 103 (L): CB 43.864 43.864 44.652 -0.788 RESID 103 (L): H 7.642 7.642 7.930 -0.288 RESID 104 (C): N 129.651 129.651 117.425 12.226 RESID 104 (C): HA 4.498 4.498 4.895 -0.397 RESID 104 (C): CA 58.076 58.076 58.410 -0.334 RESID 104 (C): CB 32.301 32.301 28.199 4.102 RESID 104 (C): H 8.638 8.638 8.770 -0.132 RESID 105 (C): N 120.206 120.206 117.938 2.268 RESID 105 (C): HA 4.806 4.806 4.710 0.096 RESID 105 (C): CA 58.271 58.271 57.186 1.085 RESID 105 (C): CB 32.062 32.062 29.900 2.162 RESID 105 (C): H 8.158 8.158 7.859 0.299 RESID 106 (L): N 115.513 115.513 120.500 -4.987 RESID 106 (L): HA 4.054 4.054 4.234 -0.180 RESID 106 (L): CA 56.110 56.110 56.785 -0.675 RESID 106 (L): CB 41.227 41.227 42.138 -0.911 RESID 106 (L): H 8.466 8.466 7.976 0.490 RESID 107 (R): N 122.711 122.711 118.907 3.804 RESID 107 (R): HA 3.993 3.993 4.312 -0.319 RESID 107 (R): CA 58.311 58.311 56.278 2.033 RESID 107 (R): CB 28.965 28.965 29.730 -0.765 RESID 107 (R): H 8.131 8.131 8.115 0.016 RESID 108 (C): N 119.055 119.055 118.007 1.048 RESID 108 (C): HA 4.101 4.101 4.738 -0.637 RESID 108 (C): CA 63.936 63.936 57.603 6.333 RESID 108 (C): CB 30.934 30.934 27.273 3.661 RESID 108 (C): H 8.010 8.010 7.902 0.108 RESID 109 (I): N 107.315 107.315 114.204 -6.889 RESID 109 (I): HA 4.684 4.684 4.469 0.215 RESID 109 (I): CA 60.483 60.483 60.857 -0.374 RESID 109 (I): CB 38.320 38.320 38.919 -0.598 RESID 109 (I): H 7.105 7.105 7.564 -0.459 RESID 110 (Q): N 122.468 122.468 121.238 1.230 RESID 110 (Q): HA 4.268 4.268 4.427 -0.159 RESID 110 (Q): CA 55.981 55.981 55.819 0.162 RESID 110 (Q): CB 29.656 29.656 28.291 1.365 RESID 110 (Q): H 7.156 7.156 8.128 -0.972 RESID 111 (K): N 124.650 124.650 123.178 1.472 RESID 111 (K): HA 4.246 4.246 4.326 -0.080 RESID 111 (K): CA 56.546 56.546 56.944 -0.398 RESID 111 (K): CB 32.846 32.846 33.602 -0.756 RESID 111 (K): H 8.522 8.522 8.186 0.336 RESID 112 (N): N 120.972 120.972 116.049 4.923 RESID 112 (N): HA 4.778 4.778 4.699 0.079 RESID 112 (N): CA 52.902 52.902 52.712 0.191 RESID 112 (N): CB 39.328 39.328 39.663 -0.334 RESID 112 (N): H 8.360 8.360 8.166 0.194 RESID 113 (E): N 121.710 121.710 117.893 3.817 RESID 113 (E): HA 4.248 4.248 4.102 0.146 RESID 113 (E): CA 58.611 58.611 57.614 0.997 RESID 113 (E): CB 29.590 29.590 28.111 1.479 RESID 113 (E): H 9.023 9.023 8.816 0.207 RESID 114 (T): N 112.186 112.186 109.835 2.351 RESID 114 (T): HA 4.321 4.321 4.662 -0.341 RESID 114 (T): CA 63.161 63.161 61.087 2.074 RESID 114 (T): CB 69.481 69.481 70.951 -1.470 RESID 114 (T): H 8.112 8.112 7.897 0.215 RESID 115 (N): N 119.112 119.112 118.208 0.904 RESID 115 (N): HA 4.829 4.829 4.742 0.087 RESID 115 (N): CA 53.110 53.110 53.266 -0.156 RESID 115 (N): CB 38.659 38.659 39.467 -0.808 RESID 115 (N): H 8.047 8.047 8.658 -0.611 RESID 116 (N): N 117.175 117.175 120.022 -2.847 RESID 116 (N): HA 4.615 4.615 4.948 -0.333 RESID 116 (N): CA 53.965 53.965 52.788 1.177 RESID 116 (N): CB 38.173 38.173 38.897 -0.724 RESID 116 (N): H 8.364 8.364 8.219 0.145 RESID 117 (G): N 107.294 107.294 110.965 -3.671 RESID 117 (G): CA 45.882 45.882 44.567 1.315 RESID 117 (G): H 8.264 8.264 8.179 0.085 RESID 118 (S): N 115.475 115.475 114.505 0.970 RESID 118 (S): HA 4.586 4.586 4.676 -0.090 RESID 118 (S): CA 57.974 57.974 57.685 0.289 RESID 118 (S): CB 64.479 64.479 65.494 -1.015 RESID 118 (S): H 7.905 7.905 8.377 -0.472 RESID 119 (T): N 111.360 111.360 116.543 -5.183 RESID 119 (T): HA 4.450 4.450 4.589 -0.139 RESID 119 (T): CA 61.215 61.215 61.319 -0.104 RESID 119 (T): CB 70.569 70.569 70.490 0.079 RESID 119 (T): H 8.044 8.044 8.106 -0.062 RESID 120 (C): N 122.708 122.708 122.624 0.084 RESID 120 (C): HA 4.255 4.255 4.521 -0.266 RESID 120 (C): CA 61.469 61.469 58.473 2.996 RESID 120 (C): CB 30.892 30.892 28.332 2.560 RESID 120 (C): H 8.045 8.045 8.609 -0.564 RESID 121 (I): N 132.463 132.463 124.091 8.372 RESID 121 (I): HA 4.025 4.025 3.733 0.292 RESID 121 (I): CA 63.353 63.353 63.181 0.172 RESID 121 (I): CB 38.222 38.222 37.515 0.707 RESID 121 (I): H 8.237 8.237 8.611 -0.374 RESID 122 (C): N 123.931 123.931 117.299 6.632 RESID 122 (C): HA 4.233 4.233 3.873 0.360 RESID 122 (C): CA 60.230 60.230 60.361 -0.132 RESID 122 (C): CB 30.602 30.602 25.908 4.694 RESID 122 (C): H 9.355 9.355 7.392 1.963 RESID 123 (R): N 119.561 119.561 120.990 -1.429 RESID 123 (R): HA 4.150 4.150 4.312 -0.162 RESID 123 (R): CA 53.177 53.177 57.959 -4.782 RESID 123 (R): CB 27.961 27.961 30.171 -2.210 RESID 123 (R): H 7.677 7.677 7.667 0.010 RESID 124 (V): N 122.794 122.794 120.978 1.816 RESID 124 (V): HA 4.081 4.081 3.977 0.104 RESID 124 (V): CA 60.647 60.647 61.187 -0.540 RESID 124 (V): CB 32.857 32.857 31.470 1.387 RESID 124 (V): H 7.578 7.578 7.236 0.342 RESID 125 (P): HA 4.263 4.263 4.468 -0.205 RESID 125 (P): CA 63.268 63.268 62.345 0.923 RESID 125 (P): CB 32.379 32.379 32.891 -0.512 RESID 126 (R): N 128.350 128.350 118.714 9.636 RESID 126 (R): HA 3.912 3.912 4.083 -0.171 RESID 126 (R): CA 59.653 59.653 58.969 0.683 RESID 126 (R): CB 29.339 29.339 29.788 -0.449 RESID 126 (R): H 9.534 9.534 8.856 0.678 RESID 127 (A): N 119.169 119.169 121.589 -2.420 RESID 127 (A): HA 4.192 4.192 3.870 0.322 RESID 127 (A): CA 55.227 55.227 55.450 -0.223 RESID 127 (A): CB 18.363 18.363 18.100 0.263 RESID 127 (A): H 9.263 9.263 8.559 0.704 RESID 128 (Q): N 117.345 117.345 118.304 -0.959 RESID 128 (Q): HA 4.209 4.209 4.082 0.127 RESID 128 (Q): CA 58.506 58.506 58.587 -0.081 RESID 128 (Q): CB 28.220 28.220 28.504 -0.284 RESID 128 (Q): H 7.448 7.448 7.901 -0.453 RESID 129 (L): N 120.561 120.561 120.284 0.277 RESID 129 (L): HA 4.088 4.088 4.236 -0.148 RESID 129 (L): CA 57.952 57.952 57.645 0.307 RESID 129 (L): CB 41.817 41.817 41.935 -0.118 RESID 129 (L): H 7.622 7.622 7.607 0.015 RESID 130 (E): N 119.122 119.122 118.433 0.689 RESID 130 (E): HA 3.956 3.956 3.932 0.024 RESID 130 (E): CA 59.353 59.353 59.850 -0.497 RESID 130 (E): CB 29.337 29.337 29.184 0.153 RESID 130 (E): H 8.656 8.656 8.584 0.072 RESID 131 (E): N 121.469 121.469 119.079 2.390 RESID 131 (E): HA 4.163 4.163 4.015 0.148 RESID 131 (E): CA 59.288 59.288 59.530 -0.242 RESID 131 (E): CB 29.422 29.422 29.391 0.031 RESID 131 (E): H 7.922 7.922 7.897 0.025 RESID 132 (E): N 119.241 119.241 119.746 -0.505 RESID 132 (E): HA 3.998 3.998 3.988 0.010 RESID 132 (E): CA 59.327 59.327 59.423 -0.096 RESID 132 (E): CB 29.421 29.421 29.313 0.108 RESID 132 (E): H 8.099 8.099 7.527 0.572 RESID 133 (A): N 121.302 121.302 122.206 -0.904 RESID 133 (A): HA 4.053 4.053 4.011 0.042 RESID 133 (A): CA 54.973 54.973 55.184 -0.211 RESID 133 (A): CB 18.154 18.154 18.379 -0.225 RESID 133 (A): H 7.795 7.795 7.607 0.188 RESID 134 (R): N 118.757 118.757 117.983 0.774 RESID 134 (R): HA 4.143 4.143 4.033 0.110 RESID 134 (R): CA 59.438 59.438 59.036 0.402 RESID 134 (R): CB 30.148 30.148 30.289 -0.141 RESID 134 (R): H 8.145 8.145 8.029 0.116 RESID 135 (K): N 119.496 119.496 117.397 2.099 RESID 135 (K): HA 4.073 4.073 4.275 -0.202 RESID 135 (K): CA 59.327 59.327 58.318 1.009 RESID 135 (K): CB 32.539 32.539 32.836 -0.297 RESID 135 (K): H 8.036 8.036 7.628 0.408 RESID 136 (K): N 116.645 116.645 117.586 -0.941 RESID 136 (K): HA 4.362 4.362 4.278 0.084 RESID 136 (K): CA 56.575 56.575 56.780 -0.205 RESID 136 (K): CB 33.629 33.629 33.268 0.361 RESID 136 (K): H 7.682 7.682 8.255 -0.573 RESID 137 (G): N 109.349 109.349 106.796 2.553 RESID 137 (G): CA 46.358 46.358 45.428 0.930 RESID 137 (G): H 8.064 8.064 8.334 -0.270 RESID 138 (T): N 112.870 112.870 114.564 -1.694 RESID 138 (T): HA 4.735 4.735 4.512 0.223 RESID 138 (T): CA 59.308 59.308 60.947 -1.639 RESID 138 (T): CB 70.755 70.755 69.302 1.453 RESID 138 (T): H 8.111 8.111 7.877 0.234 RESID 139 (Q): N 118.177 118.177 118.372 -0.195 RESID 139 (Q): HA 4.609 4.609 3.907 0.702 RESID 139 (Q): CA 54.435 54.435 57.339 -2.904 RESID 139 (Q): CB 30.777 30.777 28.742 2.035 RESID 139 (Q): H 8.227 8.227 8.259 -0.032 RESID 140 (V): N 123.601 123.601 117.177 6.424 RESID 140 (V): HA 3.790 3.790 4.225 -0.435 RESID 140 (V): CA 63.934 63.934 61.884 2.050 RESID 140 (V): CB 32.154 32.154 34.684 -2.530 RESID 140 (V): H 8.839 8.839 8.345 0.494 RESID 141 (S): HA 4.524 4.524 4.598 -0.074 RESID 141 (S): CA 57.841 57.841 58.198 -0.357 RESID 141 (S): CB 64.174 64.174 63.807 0.367 RESID 142 (F): N 123.726 123.726 125.982 -2.256 RESID 142 (F): HA 4.458 4.458 4.657 -0.199 RESID 142 (F): CA 58.673 58.673 57.617 1.056 RESID 142 (F): CB 40.055 40.055 41.343 -1.288 RESID 142 (F): H 7.534 7.534 8.116 -0.582 RESID 143 (H): N 126.548 126.548 118.911 7.637 RESID 143 (H): HA 4.336 4.336 4.484 -0.148 RESID 143 (H): CA 56.837 56.837 56.328 0.509 RESID 143 (H): CB 31.949 31.949 32.636 -0.687 RESID 143 (H): H 8.308 8.308 7.145 1.163 RESID 144 (Q): N 115.094 115.094 115.990 -0.896 RESID 144 (Q): HA 4.433 4.433 4.467 -0.034 RESID 144 (Q): CA 54.210 54.210 53.288 0.922 RESID 144 (Q): CB 32.925 32.925 31.727 1.198 RESID 144 (Q): H 7.203 7.203 7.005 0.198 RESID 145 (C): N 123.088 123.088 118.081 5.007 RESID 145 (C): HA 4.961 4.961 5.015 -0.054 RESID 145 (C): CA 57.978 57.978 56.911 1.067 RESID 145 (C): CB 33.555 33.555 29.782 3.773 RESID 145 (C): H 8.668 8.668 8.515 0.153 RESID 146 (V): N 113.265 113.265 121.412 -8.147 RESID 146 (V): HA 4.238 4.238 4.158 0.080 RESID 146 (V): CA 64.001 64.001 65.081 -1.080 RESID 146 (V): CB 32.157 32.157 32.277 -0.120 RESID 146 (V): H 8.198 8.198 8.464 -0.266 RESID 147 (H): N 120.556 120.556 118.204 2.352 RESID 147 (H): HA 4.604 4.604 4.347 0.257 RESID 147 (H): CA 58.708 58.708 58.367 0.341 RESID 147 (H): CB 32.204 32.204 29.297 2.907 RESID 147 (H): H 7.151 7.151 8.331 -1.180 RESID 148 (C): N 112.110 112.110 112.170 -0.060 RESID 148 (C): HA 4.889 4.889 4.843 0.046 RESID 148 (C): CA 57.952 57.952 55.559 2.393 RESID 148 (C): CB 32.956 32.956 30.234 2.722 RESID 148 (C): H 7.413 7.413 7.274 0.140 RESID 149 (G): N 112.797 112.797 108.285 4.512 RESID 149 (G): CA 45.327 45.327 44.379 0.948 RESID 149 (G): H 6.949 6.949 8.332 -1.383 RESID 150 (C): N 127.277 127.277 120.416 6.861 RESID 150 (C): HA 3.932 3.932 4.552 -0.620 RESID 150 (C): CA 61.362 61.362 57.312 4.050 RESID 150 (C): CB 30.632 30.632 29.957 0.675 RESID 150 (C): H 8.240 8.240 7.155 1.085 RESID 151 (R): N 125.476 125.476 127.604 -2.128 RESID 151 (R): HA 4.775 4.775 4.367 0.408 RESID 151 (R): CA 56.164 56.164 55.633 0.531 RESID 151 (R): CB 30.354 30.354 29.835 0.519 RESID 151 (R): H 8.492 8.492 8.627 -0.135 RESID 152 (G): N 117.275 117.275 108.595 8.680 RESID 152 (G): CA 45.523 45.523 45.316 0.207 RESID 152 (G): H 9.812 9.812 7.642 2.170 RESID 153 (C): N 126.187 126.187 118.759 7.428 RESID 153 (C): HA 4.842 4.842 4.827 0.015 RESID 153 (C): CA 57.130 57.130 55.775 1.355 RESID 153 (C): CB 31.368 31.368 27.925 3.443 RESID 153 (C): H 8.930 8.930 8.231 0.699 RESID 154 (A): N 125.869 125.869 126.069 -0.200 RESID 154 (A): HA 4.159 4.159 4.976 -0.817 RESID 154 (A): CA 53.187 53.187 51.365 1.822 RESID 154 (A): CB 18.937 18.937 21.193 -2.256 RESID 154 (A): H 8.616 8.616 8.455 0.161 RESID 155 (S): N 116.724 116.724 118.335 -1.611 RESID 155 (S): HA 4.283 4.283 4.393 -0.110 RESID 155 (S): CA 60.136 60.136 60.266 -0.130 RESID 155 (S): CB 63.575 63.575 63.465 0.110 RESID 155 (S): H 9.358 9.358 8.810 0.548 RESID 156 (T): N 111.893 111.893 114.321 -2.428 RESID 156 (T): HA 4.358 4.358 4.210 0.148 RESID 156 (T): CA 61.264 61.264 63.413 -2.148 RESID 156 (T): CB 69.999 69.999 69.203 0.796 RESID 156 (T): H 7.638 7.638 8.147 -0.509 N HA C CA CB H RESID 1 (S): 1.104 0.216 ----- -0.077 -0.537 0.316 RESID 2 (P): ----- -0.046 ----- 0.319 -0.015 ----- RESID 3 (R): -2.384 -0.280 ----- 0.576 0.484 0.008 RESID 4 (I): 2.818 -0.435 ----- -0.024 -1.437 -0.282 RESID 5 (K): 3.691 -0.255 ----- 1.101 -1.354 0.065 RESID 6 (T): 2.996 -0.329 ----- 0.734 -0.141 0.026 RESID 7 (R): 2.661 -0.162 ----- 0.179 0.090 -0.070 RESID 8 (R): 2.982 -0.135 ----- 0.647 -0.533 0.356 RESID 9 (S): 2.560 0.152 ----- -0.011 0.564 -0.088 RESID 10 (K): 0.731 0.004 ----- 0.897 -0.404 0.440 RESID 11 (P): ----- -0.129 ----- 0.284 -0.602 ----- RESID 12 (A): 3.885 0.157 ----- -1.003 1.452 0.323 RESID 13 (P): ----- -0.259 ----- 0.513 0.141 ----- RESID 14 (D): -1.108 0.074 ----- -1.396 0.798 -0.508 RESID 15 (G): 5.120 ----- ----- -1.652 ----- 0.210 RESID 16 (F): 0.468 -0.107 ----- 1.213 0.590 -0.148 RESID 17 (E): -3.717 -0.032 ----- -0.166 -0.798 0.948 RESID 18 (K): -1.197 0.095 ----- -0.552 -0.195 -0.510 RESID 19 (I): -0.482 -0.018 ----- 1.304 0.917 -0.450 RESID 20 (K): 1.738 -0.263 ----- 1.022 -0.311 0.086 RESID 21 (P): ----- -0.295 ----- 1.776 -0.621 ----- RESID 22 (T): -0.826 -0.182 ----- -0.059 0.664 -1.023 RESID 23 (L): -0.315 0.359 ----- 0.867 -1.418 0.495 RESID 24 (T): 3.939 0.175 ----- -0.239 0.187 1.634 RESID 25 (D): 1.597 0.144 ----- 1.051 -0.349 -0.017 RESID 26 (F): -2.230 0.286 ----- 0.750 0.559 0.021 RESID 27 (E): 0.777 0.120 ----- -0.094 0.375 0.133 RESID 28 (I): 1.695 -0.033 ----- -0.090 0.218 1.186 RESID 29 (Q): -1.268 -0.043 ----- 0.729 1.073 0.480 RESID 30 (L): 0.692 0.029 ----- 0.157 0.471 -0.147 RESID 31 (R): 1.574 -0.008 ----- -0.610 0.346 -0.383 RESID 32 (D): 0.138 0.108 ----- -0.235 -0.184 0.714 RESID 33 (A): -0.663 0.208 ----- -0.855 0.359 0.565 RESID 34 (Q): -2.810 0.224 ----- -2.376 0.970 -0.907 RESID 35 (K): 2.465 -0.067 ----- -0.708 0.040 -0.404 RESID 36 (D): 0.151 0.217 ----- -1.912 0.847 -0.217 RESID 37 (K): 3.403 0.389 ----- -1.688 0.004 0.553 RESID 38 (S): 1.967 0.223 ----- 0.537 1.936 0.424 RESID 39 (S): 2.884 0.322 ----- -1.041 -0.083 -0.066 RESID 40 (K): 0.427 -0.010 ----- -0.186 1.885 -0.121 RESID 41 (L): 1.178 -0.094 ----- -0.431 -0.533 -0.030 RESID 42 (A): 2.316 -0.307 ----- 1.058 -1.305 0.135 RESID 43 (A): 1.005 -0.453 ----- 1.480 -0.725 -0.084 RESID 44 (K): -0.106 0.430 ----- -0.409 1.530 -0.437 RESID 45 (S): 2.574 0.084 ----- -1.981 0.190 -0.282 RESID 46 (N): 0.985 0.232 ----- -1.971 -0.146 0.005 RESID 47 (E): -0.015 0.457 ----- 0.054 0.229 -0.124 RESID 48 (Q): -0.199 0.216 ----- -0.010 0.249 0.437 RESID 49 (L): 0.128 0.242 ----- -0.166 -0.240 -0.641 RESID 50 (W): 1.321 0.057 ----- 0.620 1.015 0.178 RESID 51 (E): 0.653 0.037 ----- 0.645 0.345 0.303 RESID 52 (I): -1.157 -0.051 ----- 0.246 0.402 0.196 RESID 53 (M): 1.310 0.388 ----- -0.452 -0.042 0.621 RESID 54 (Q): 2.020 0.273 ----- 0.247 -1.064 0.369 RESID 55 (L): 2.902 0.117 ----- 0.694 0.895 0.131 RESID 56 (H): 0.506 0.160 ----- 0.533 0.887 0.643 RESID 57 (H): 1.890 -0.210 ----- 2.137 -1.456 0.465 RESID 58 (Q): 0.169 0.041 ----- 0.063 0.449 0.934 RESID 59 (R): 2.102 -0.292 ----- 1.307 ----- 0.555 RESID 60 (S): -0.485 0.304 ----- 3.247 0.600 -0.333 RESID 61 (R): 1.816 0.143 ----- -0.906 -1.105 1.123 RESID 62 (Y): 3.441 0.387 ----- -1.020 -0.312 0.407 RESID 63 (I): 0.699 -0.240 ----- 0.013 -0.181 -0.639 RESID 64 (Y): -1.028 0.321 ----- -1.125 1.288 -0.049 RESID 65 (T): -0.232 -0.486 ----- -0.860 0.184 0.073 RESID 66 (L): 1.601 -0.538 ----- 0.329 2.170 0.632 RESID 67 (Y): -4.222 0.292 ----- -0.592 0.946 -0.228 RESID 68 (Y): -2.569 -0.529 ----- 1.829 -0.687 0.087 RESID 69 (K): -4.149 -0.003 ----- 0.102 -1.698 -0.458 RESID 70 (R): -4.195 0.128 ----- -0.669 0.595 -0.060 RESID 71 (K): -0.412 0.239 ----- -0.173 -1.325 -0.980 RESID 72 (A): -3.403 -0.065 ----- 0.545 1.723 0.905 RESID 73 (I): -10.029 ----- ----- ----- 1.550 -0.346 RESID 74 (S): 0.055 -0.406 ----- -0.227 0.295 0.413 RESID 75 (K): -2.650 -0.365 ----- -0.432 -0.088 -0.114 RESID 76 (D): -2.852 0.008 ----- 0.030 0.113 -0.342 RESID 77 (L): 0.251 0.082 ----- -0.029 ----- 0.615 RESID 78 (Y): 1.837 -0.195 ----- 2.255 0.605 0.076 RESID 79 (D): -2.439 0.078 ----- -0.180 -0.719 0.596 RESID 80 (W): 0.820 0.026 ----- 0.464 0.635 -0.569 RESID 81 (L): 0.960 1.163 ----- 0.757 0.268 0.824 RESID 82 (I): -0.194 -0.024 ----- -0.390 -0.200 0.301 RESID 83 (K): 5.735 -0.195 ----- 1.853 -0.833 0.629 RESID 84 (E): -2.481 -0.418 ----- 0.163 0.776 0.887 RESID 85 (K): -7.331 -0.137 ----- 0.790 -2.475 -0.096 RESID 86 (Y): -0.619 -0.320 ----- 2.390 -1.511 0.587 RESID 87 (A): -5.245 0.354 ----- -1.417 1.347 -0.693 RESID 88 (D): -1.685 -0.394 ----- -0.108 -1.142 -0.622 RESID 89 (K): -1.024 -0.257 ----- -0.038 0.510 -0.340 RESID 90 (L): -1.645 0.001 ----- -0.904 -0.565 0.011 RESID 91 (L): 2.598 -0.276 ----- -1.025 0.747 -1.310 RESID 92 (I): -1.958 -0.599 ----- -0.355 0.424 -0.463 RESID 93 (A): -5.496 -0.126 ----- -0.709 -0.045 -1.409 RESID 94 (K): -2.696 0.249 ----- -1.491 -0.606 -0.894 RESID 95 (W): 1.973 0.302 ----- -2.273 -0.941 0.117 RESID 96 (R): -3.266 -0.066 ----- -1.607 -0.517 -0.439 RESID 97 (K): 4.089 0.330 ----- -2.197 1.378 0.305 RESID 98 (T): 7.303 -0.259 ----- 2.820 -0.155 0.078 RESID 99 (G): 4.221 ----- ----- 0.179 ----- 0.547 RESID 100 (Y): 0.855 -0.073 ----- 1.752 2.121 0.224 RESID 101 (E): -2.067 0.107 ----- 3.730 -0.879 1.148 RESID 102 (K): -5.634 -0.396 ----- -1.413 -0.167 0.474 RESID 103 (L): 0.688 -0.640 ----- 2.590 -0.788 -0.288 RESID 104 (C): 12.226 -0.397 ----- -0.334 4.102 -0.132 RESID 105 (C): 2.268 0.096 ----- 1.085 2.162 0.299 RESID 106 (L): -4.987 -0.180 ----- -0.675 -0.911 0.490 RESID 107 (R): 3.804 -0.319 ----- 2.033 -0.765 0.016 RESID 108 (C): 1.048 -0.637 ----- 6.333 3.661 0.108 RESID 109 (I): -6.889 0.215 ----- -0.374 -0.598 -0.459 RESID 110 (Q): 1.230 -0.159 ----- 0.162 1.365 -0.972 RESID 111 (K): 1.472 -0.080 ----- -0.398 -0.756 0.336 RESID 112 (N): 4.923 0.079 ----- 0.191 -0.334 0.194 RESID 113 (E): 3.817 0.146 ----- 0.997 1.479 0.207 RESID 114 (T): 2.351 -0.341 ----- 2.074 -1.470 0.215 RESID 115 (N): 0.904 0.087 ----- -0.156 -0.808 -0.611 RESID 116 (N): -2.847 -0.333 ----- 1.177 -0.724 0.145 RESID 117 (G): -3.671 ----- ----- 1.315 ----- 0.085 RESID 118 (S): 0.970 -0.090 ----- 0.289 -1.015 -0.472 RESID 119 (T): -5.183 -0.139 ----- -0.104 0.079 -0.062 RESID 120 (C): 0.084 -0.266 ----- 2.996 2.560 -0.564 RESID 121 (I): 8.372 0.292 ----- 0.172 0.707 -0.374 RESID 122 (C): 6.632 0.360 ----- -0.132 4.694 1.963 RESID 123 (R): -1.429 -0.162 ----- -4.782 -2.210 0.010 RESID 124 (V): 1.816 0.104 ----- -0.540 1.387 0.342 RESID 125 (P): ----- -0.205 ----- 0.923 -0.512 ----- RESID 126 (R): 9.636 -0.171 ----- 0.683 -0.449 0.678 RESID 127 (A): -2.420 0.322 ----- -0.223 0.263 0.704 RESID 128 (Q): -0.959 0.127 ----- -0.081 -0.284 -0.453 RESID 129 (L): 0.277 -0.148 ----- 0.307 -0.118 0.015 RESID 130 (E): 0.689 0.024 ----- -0.497 0.153 0.072 RESID 131 (E): 2.390 0.148 ----- -0.242 0.031 0.025 RESID 132 (E): -0.505 0.010 ----- -0.096 0.108 0.572 RESID 133 (A): -0.904 0.042 ----- -0.211 -0.225 0.188 RESID 134 (R): 0.774 0.110 ----- 0.402 -0.141 0.116 RESID 135 (K): 2.099 -0.202 ----- 1.009 -0.297 0.408 RESID 136 (K): -0.941 0.084 ----- -0.205 0.361 -0.573 RESID 137 (G): 2.553 ----- ----- 0.930 ----- -0.270 RESID 138 (T): -1.694 0.223 ----- -1.639 1.453 0.234 RESID 139 (Q): -0.195 0.702 ----- -2.904 2.035 -0.032 RESID 140 (V): 6.424 -0.435 ----- 2.050 -2.530 0.494 RESID 141 (S): ----- -0.074 ----- -0.357 0.367 ----- RESID 142 (F): -2.256 -0.199 ----- 1.056 -1.288 -0.582 RESID 143 (H): 7.637 -0.148 ----- 0.509 -0.687 1.163 RESID 144 (Q): -0.896 -0.034 ----- 0.922 1.198 0.198 RESID 145 (C): 5.007 -0.054 ----- 1.067 3.773 0.153 RESID 146 (V): -8.147 0.080 ----- -1.080 -0.120 -0.266 RESID 147 (H): 2.352 0.257 ----- 0.341 2.907 -1.180 RESID 148 (C): -0.060 0.046 ----- 2.393 2.722 0.140 RESID 149 (G): 4.512 ----- ----- 0.948 ----- -1.383 RESID 150 (C): 6.861 -0.620 ----- 4.050 0.675 1.085 RESID 151 (R): -2.128 0.408 ----- 0.531 0.519 -0.135 RESID 152 (G): 8.680 ----- ----- 0.207 ----- 2.170 RESID 153 (C): 7.428 0.015 ----- 1.355 3.443 0.699 RESID 154 (A): -0.200 -0.817 ----- 1.822 -2.256 0.161 RESID 155 (S): -1.611 -0.110 ----- -0.130 0.110 0.548 RESID 156 (T): -2.428 0.148 ----- -2.148 0.796 -0.509 DATA CS_STAT_INFO N RMS: 3.427 ppm Count: 150 Average Difference: -0.552 +/- 3.393 ppm DATA CS_STAT_INFO HA RMS: 0.317 ppm Count: 163 Average Difference: 0.010 +/- 0.318 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.368 ppm Count: 156 Average Difference: -0.192 +/- 1.359 ppm DATA CS_STAT_INFO CB RMS: 1.242 ppm Count: 148 Average Difference: -0.220 +/- 1.226 ppm DATA CS_STAT_INFO HN RMS: 0.585 ppm Count: 150 Average Difference: -0.084 +/- 0.581 ppm ############################################################################ For conformer 23: Atom Original Corrected SPARTA Difference RESID 0 (G): CA 43.750 43.750 44.594 -0.845 RESID 1 (S): N 117.201 117.201 117.896 -0.695 RESID 1 (S): HA 4.809 4.809 4.679 0.130 RESID 1 (S): CA 56.525 56.525 56.186 0.339 RESID 1 (S): CB 63.385 63.385 64.300 -0.915 RESID 1 (S): H 8.381 8.381 8.078 0.303 RESID 2 (P): HA 4.468 4.468 4.422 0.046 RESID 2 (P): CA 63.292 63.292 62.978 0.314 RESID 2 (P): CB 32.174 32.174 32.201 -0.027 RESID 3 (R): N 121.649 121.649 126.404 -4.755 RESID 3 (R): HA 4.324 4.324 4.562 -0.238 RESID 3 (R): CA 56.226 56.226 55.922 0.304 RESID 3 (R): CB 30.732 30.732 30.273 0.459 RESID 3 (R): H 8.428 8.428 8.562 -0.134 RESID 4 (I): N 122.500 122.500 121.723 0.777 RESID 4 (I): HA 4.181 4.181 4.332 -0.151 RESID 4 (I): CA 60.943 60.943 59.869 1.074 RESID 4 (I): CB 38.751 38.751 39.288 -0.537 RESID 4 (I): H 8.165 8.165 7.983 0.182 RESID 5 (K): N 126.237 126.237 124.435 1.802 RESID 5 (K): HA 4.402 4.402 4.664 -0.262 RESID 5 (K): CA 56.422 56.422 55.862 0.560 RESID 5 (K): CB 33.130 33.130 34.062 -0.932 RESID 5 (K): H 8.500 8.500 8.647 -0.147 RESID 6 (T): N 116.495 116.495 113.707 2.788 RESID 6 (T): HA 4.323 4.323 4.434 -0.111 RESID 6 (T): CA 61.918 61.918 61.741 0.177 RESID 6 (T): CB 69.963 69.963 69.268 0.695 RESID 6 (T): H 8.194 8.194 8.334 -0.140 RESID 7 (R): N 124.128 124.128 123.344 0.784 RESID 7 (R): HA 4.396 4.396 4.586 -0.190 RESID 7 (R): CA 56.128 56.128 56.050 0.078 RESID 7 (R): CB 30.953 30.953 29.954 0.999 RESID 7 (R): H 8.458 8.458 8.426 0.032 RESID 8 (R): N 123.384 123.384 123.124 0.260 RESID 8 (R): HA 4.424 4.424 4.436 -0.012 RESID 8 (R): CA 56.011 56.011 56.111 -0.100 RESID 8 (R): CB 31.058 31.058 31.180 -0.122 RESID 8 (R): H 8.526 8.526 8.451 0.075 RESID 9 (S): N 118.446 118.446 116.736 1.710 RESID 9 (S): HA 4.473 4.473 4.535 -0.062 RESID 9 (S): CA 58.568 58.568 58.047 0.521 RESID 9 (S): CB 63.986 63.986 63.197 0.789 RESID 9 (S): H 8.450 8.450 8.138 0.312 RESID 10 (K): N 124.117 124.117 128.206 -4.089 RESID 10 (K): HA 4.673 4.673 4.703 -0.030 RESID 10 (K): CA 54.412 54.412 53.019 1.393 RESID 10 (K): CB 32.693 32.693 33.048 -0.355 RESID 10 (K): H 8.426 8.426 8.503 -0.077 RESID 11 (P): HA 4.360 4.360 4.444 -0.084 RESID 11 (P): CA 62.861 62.861 62.145 0.716 RESID 11 (P): CB 32.106 32.106 32.577 -0.471 RESID 12 (A): N 124.420 124.420 122.748 1.672 RESID 12 (A): HA 2.889 2.889 3.069 -0.180 RESID 12 (A): CA 49.735 49.735 50.255 -0.520 RESID 12 (A): CB 18.066 18.066 16.931 1.135 RESID 12 (A): H 7.890 7.890 7.792 0.098 RESID 13 (P): HA 4.207 4.207 4.414 -0.207 RESID 13 (P): CA 62.111 62.111 61.795 0.316 RESID 13 (P): CB 32.582 32.582 32.478 0.104 RESID 14 (D): N 119.535 119.535 120.680 -1.145 RESID 14 (D): HA 4.379 4.379 4.299 0.080 RESID 14 (D): CA 56.427 56.427 57.703 -1.276 RESID 14 (D): CB 41.177 41.177 40.626 0.551 RESID 14 (D): H 8.206 8.206 8.743 -0.537 RESID 15 (G): N 113.273 113.273 107.916 5.357 RESID 15 (G): CA 45.146 45.146 46.739 -1.593 RESID 15 (G): H 8.723 8.723 8.513 0.210 RESID 16 (F): N 123.113 123.113 122.665 0.448 RESID 16 (F): HA 4.125 4.125 4.280 -0.155 RESID 16 (F): CA 60.715 60.715 59.360 1.355 RESID 16 (F): CB 39.639 39.639 39.060 0.579 RESID 16 (F): H 8.127 8.127 8.339 -0.212 RESID 17 (E): N 115.695 115.695 119.334 -3.639 RESID 17 (E): HA 3.768 3.768 3.793 -0.025 RESID 17 (E): CA 59.234 59.234 59.398 -0.164 RESID 17 (E): CB 28.495 28.495 29.311 -0.816 RESID 17 (E): H 9.088 9.088 8.167 0.921 RESID 18 (K): N 115.887 115.887 117.609 -1.722 RESID 18 (K): HA 4.165 4.165 4.072 0.093 RESID 18 (K): CA 58.249 58.249 58.831 -0.582 RESID 18 (K): CB 32.725 32.725 32.813 -0.088 RESID 18 (K): H 7.285 7.285 7.774 -0.489 RESID 19 (I): N 110.277 110.277 111.918 -1.641 RESID 19 (I): HA 4.722 4.722 4.710 0.012 RESID 19 (I): CA 61.093 61.093 59.762 1.331 RESID 19 (I): CB 39.139 39.139 37.832 1.307 RESID 19 (I): H 7.031 7.031 7.511 -0.480 RESID 20 (K): N 124.540 124.540 122.995 1.545 RESID 20 (K): HA 3.603 3.603 3.964 -0.361 RESID 20 (K): CA 60.917 60.917 59.072 1.845 RESID 20 (K): CB 30.210 30.210 30.232 -0.022 RESID 20 (K): H 7.666 7.666 7.687 -0.021 RESID 21 (P): HA 4.292 4.292 4.593 -0.301 RESID 21 (P): CA 66.990 66.990 65.280 1.710 RESID 21 (P): CB 30.779 30.779 31.483 -0.704 RESID 22 (T): N 114.917 114.917 115.361 -0.444 RESID 22 (T): HA 3.866 3.866 4.075 -0.209 RESID 22 (T): CA 66.575 66.575 66.659 -0.084 RESID 22 (T): CB 68.731 68.731 68.219 0.513 RESID 22 (T): H 7.331 7.331 8.440 -1.109 RESID 23 (L): N 120.152 120.152 120.030 0.122 RESID 23 (L): HA 4.397 4.397 4.178 0.219 RESID 23 (L): CA 58.740 58.740 57.752 0.988 RESID 23 (L): CB 40.489 40.489 41.646 -1.157 RESID 23 (L): H 7.991 7.991 7.566 0.425 RESID 24 (T): N 119.365 119.365 114.726 4.639 RESID 24 (T): HA 4.095 4.095 3.960 0.135 RESID 24 (T): CA 66.834 66.834 65.960 0.874 RESID 24 (T): CB 68.614 68.614 67.812 0.802 RESID 24 (T): H 9.175 9.175 7.683 1.492 RESID 25 (D): N 122.865 122.865 122.063 0.802 RESID 25 (D): HA 4.483 4.483 4.341 0.142 RESID 25 (D): CA 58.158 58.158 57.058 1.100 RESID 25 (D): CB 40.329 40.329 40.392 -0.063 RESID 25 (D): H 7.714 7.714 7.694 0.020 RESID 26 (F): N 116.182 116.182 119.361 -3.179 RESID 26 (F): HA 4.457 4.457 4.141 0.316 RESID 26 (F): CA 62.531 62.531 61.720 0.811 RESID 26 (F): CB 39.468 39.468 38.768 0.700 RESID 26 (F): H 7.816 7.816 7.858 -0.042 RESID 27 (E): N 120.107 120.107 118.546 1.561 RESID 27 (E): HA 4.113 4.113 4.076 0.037 RESID 27 (E): CA 59.852 59.852 59.445 0.407 RESID 27 (E): CB 29.692 29.692 29.132 0.560 RESID 27 (E): H 8.068 8.068 7.960 0.108 RESID 28 (I): N 121.494 121.494 119.344 2.150 RESID 28 (I): HA 3.718 3.718 3.888 -0.170 RESID 28 (I): CA 65.002 65.002 64.315 0.687 RESID 28 (I): CB 38.023 38.023 38.203 -0.180 RESID 28 (I): H 8.531 8.531 7.757 0.774 RESID 29 (Q): N 118.941 118.941 120.390 -1.449 RESID 29 (Q): HA 4.180 4.180 4.119 0.061 RESID 29 (Q): CA 59.507 59.507 58.900 0.607 RESID 29 (Q): CB 29.783 29.783 28.752 1.032 RESID 29 (Q): H 8.117 8.117 7.569 0.548 RESID 30 (L): N 121.724 121.724 120.265 1.459 RESID 30 (L): HA 4.032 4.032 4.173 -0.141 RESID 30 (L): CA 58.333 58.333 57.779 0.554 RESID 30 (L): CB 42.339 42.339 42.184 0.156 RESID 30 (L): H 8.677 8.677 8.831 -0.154 RESID 31 (R): N 120.629 120.629 118.943 1.686 RESID 31 (R): HA 4.105 4.105 4.020 0.085 RESID 31 (R): CA 59.340 59.340 59.325 0.015 RESID 31 (R): CB 30.044 30.044 29.368 0.676 RESID 31 (R): H 8.227 8.227 7.872 0.355 RESID 32 (D): N 120.233 120.233 120.838 -0.605 RESID 32 (D): HA 4.484 4.484 4.421 0.063 RESID 32 (D): CA 57.199 57.199 57.280 -0.081 RESID 32 (D): CB 40.202 40.202 40.531 -0.329 RESID 32 (D): H 8.407 8.407 7.681 0.726 RESID 33 (A): N 121.939 121.939 122.756 -0.817 RESID 33 (A): HA 4.321 4.321 3.882 0.439 RESID 33 (A): CA 54.207 54.207 55.251 -1.044 RESID 33 (A): CB 18.738 18.738 18.360 0.378 RESID 33 (A): H 8.057 8.057 7.559 0.498 RESID 34 (Q): N 114.736 114.736 117.643 -2.907 RESID 34 (Q): HA 4.248 4.248 4.018 0.230 RESID 34 (Q): CA 56.567 56.567 59.053 -2.486 RESID 34 (Q): CB 29.743 29.743 28.544 1.199 RESID 34 (Q): H 7.746 7.746 8.189 -0.443 RESID 35 (K): N 120.534 120.534 118.094 2.440 RESID 35 (K): HA 4.232 4.232 4.207 0.025 RESID 35 (K): CA 57.427 57.427 58.221 -0.794 RESID 35 (K): CB 32.887 32.887 32.146 0.741 RESID 35 (K): H 7.570 7.570 7.716 -0.146 RESID 36 (D): N 120.943 120.943 120.640 0.303 RESID 36 (D): HA 4.595 4.595 4.391 0.204 RESID 36 (D): CA 54.983 54.983 56.983 -2.000 RESID 36 (D): CB 41.129 41.129 41.011 0.118 RESID 36 (D): H 8.375 8.375 8.269 0.106 RESID 37 (K): N 122.598 122.598 118.360 4.238 RESID 37 (K): HA 4.365 4.365 4.054 0.311 RESID 37 (K): CA 56.725 56.725 58.362 -1.637 RESID 37 (K): CB 32.823 32.823 32.506 0.317 RESID 37 (K): H 8.446 8.446 7.957 0.489 RESID 38 (S): N 115.849 115.849 113.157 2.692 RESID 38 (S): HA 4.423 4.423 4.585 -0.162 RESID 38 (S): CA 59.193 59.193 57.467 1.726 RESID 38 (S): CB 63.744 63.744 62.862 0.882 RESID 38 (S): H 8.392 8.392 7.584 0.808 RESID 39 (S): N 117.258 117.258 116.911 0.347 RESID 39 (S): HA 4.445 4.445 4.591 -0.146 RESID 39 (S): CA 58.933 58.933 59.408 -0.475 RESID 39 (S): CB 63.711 63.711 63.800 -0.089 RESID 39 (S): H 8.283 8.283 7.936 0.347 RESID 40 (K): N 122.427 122.427 121.037 1.390 RESID 40 (K): HA 4.321 4.321 4.398 -0.077 RESID 40 (K): CA 56.847 56.847 56.422 0.425 RESID 40 (K): CB 32.764 32.764 33.782 -1.018 RESID 40 (K): H 8.263 8.263 7.791 0.472 RESID 41 (L): N 121.281 121.281 119.401 1.880 RESID 41 (L): HA 4.308 4.308 3.977 0.331 RESID 41 (L): CA 55.335 55.335 55.653 -0.318 RESID 41 (L): CB 42.212 42.212 39.733 2.479 RESID 41 (L): H 8.068 8.068 8.406 -0.338 RESID 42 (A): N 123.964 123.964 122.641 1.323 RESID 42 (A): HA 4.274 4.274 4.459 -0.185 RESID 42 (A): CA 52.851 52.851 52.638 0.213 RESID 42 (A): CB 19.135 19.135 20.257 -1.122 RESID 42 (A): H 8.111 8.111 8.386 -0.275 RESID 43 (A): N 122.146 122.146 121.977 0.169 RESID 43 (A): HA 4.297 4.297 4.608 -0.311 RESID 43 (A): CA 52.727 52.727 51.512 1.215 RESID 43 (A): CB 19.318 19.318 20.224 -0.906 RESID 43 (A): H 8.101 8.101 7.893 0.208 RESID 44 (K): N 119.454 119.454 120.390 -0.936 RESID 44 (K): HA 4.349 4.349 3.938 0.411 RESID 44 (K): CA 56.267 56.267 56.583 -0.316 RESID 44 (K): CB 32.825 32.825 31.433 1.392 RESID 44 (K): H 8.198 8.198 8.779 -0.581 RESID 45 (S): N 116.660 116.660 112.748 3.912 RESID 45 (S): HA 4.368 4.368 4.512 -0.144 RESID 45 (S): CA 58.477 58.477 59.906 -1.429 RESID 45 (S): CB 64.063 64.063 64.451 -0.388 RESID 45 (S): H 8.251 8.251 8.361 -0.110 RESID 46 (N): N 120.516 120.516 119.427 1.089 RESID 46 (N): HA 4.361 4.361 4.121 0.240 RESID 46 (N): CA 54.657 54.657 56.497 -1.840 RESID 46 (N): CB 37.649 37.649 37.911 -0.263 RESID 46 (N): H 8.498 8.498 8.491 0.007 RESID 47 (E): N 117.964 117.964 117.761 0.203 RESID 47 (E): HA 3.350 3.350 3.205 0.145 RESID 47 (E): CA 59.213 59.213 58.951 0.262 RESID 47 (E): CB 28.998 28.998 29.020 -0.023 RESID 47 (E): H 8.016 8.016 8.244 -0.228 RESID 48 (Q): N 119.468 119.468 119.343 0.125 RESID 48 (Q): HA 4.250 4.250 4.068 0.182 RESID 48 (Q): CA 58.529 58.529 58.221 0.308 RESID 48 (Q): CB 28.902 28.902 27.923 0.979 RESID 48 (Q): H 7.892 7.892 7.317 0.575 RESID 49 (L): N 120.145 120.145 120.111 0.034 RESID 49 (L): HA 4.232 4.232 3.935 0.297 RESID 49 (L): CA 57.479 57.479 57.960 -0.481 RESID 49 (L): CB 41.391 41.391 41.876 -0.485 RESID 49 (L): H 7.699 7.699 7.545 0.154 RESID 50 (W): N 119.596 119.596 117.705 1.891 RESID 50 (W): HA 4.520 4.520 4.500 0.020 RESID 50 (W): CA 58.353 58.353 57.640 0.713 RESID 50 (W): CB 28.880 28.880 28.012 0.868 RESID 50 (W): H 8.385 8.385 7.570 0.815 RESID 51 (E): N 119.362 119.362 119.345 0.017 RESID 51 (E): HA 4.145 4.145 4.133 0.012 RESID 51 (E): CA 60.035 60.035 59.811 0.224 RESID 51 (E): CB 29.675 29.675 29.026 0.649 RESID 51 (E): H 8.223 8.223 7.895 0.328 RESID 52 (I): N 119.018 119.018 119.770 -0.752 RESID 52 (I): HA 3.673 3.673 3.722 -0.049 RESID 52 (I): CA 65.511 65.511 65.412 0.099 RESID 52 (I): CB 38.532 38.532 38.165 0.367 RESID 52 (I): H 7.801 7.801 7.546 0.255 RESID 53 (M): N 118.133 118.133 117.007 1.126 RESID 53 (M): HA 4.452 4.452 4.090 0.362 RESID 53 (M): CA 58.216 58.216 58.684 -0.468 RESID 53 (M): CB 31.838 31.838 31.959 -0.121 RESID 53 (M): H 8.411 8.411 7.509 0.902 RESID 54 (Q): N 120.855 120.855 118.695 2.160 RESID 54 (Q): HA 4.333 4.333 4.057 0.276 RESID 54 (Q): CA 59.004 59.004 58.695 0.309 RESID 54 (Q): CB 27.824 27.824 28.914 -1.090 RESID 54 (Q): H 8.860 8.860 8.735 0.125 RESID 55 (L): N 122.788 122.788 119.925 2.863 RESID 55 (L): HA 4.302 4.302 4.173 0.129 RESID 55 (L): CA 58.685 58.685 58.326 0.359 RESID 55 (L): CB 42.695 42.695 41.914 0.781 RESID 55 (L): H 8.298 8.298 8.167 0.131 RESID 56 (H): N 118.426 118.426 117.702 0.724 RESID 56 (H): HA 4.317 4.317 4.113 0.204 RESID 56 (H): CA 60.732 60.732 60.307 0.425 RESID 56 (H): CB 30.530 30.530 29.677 0.853 RESID 56 (H): H 8.416 8.416 7.907 0.509 RESID 57 (H): N 121.197 121.197 119.083 2.114 RESID 57 (H): HA 4.318 4.318 4.569 -0.251 RESID 57 (H): CA 60.739 60.739 59.104 1.635 RESID 57 (H): CB 28.726 28.726 30.194 -1.468 RESID 57 (H): H 8.608 8.608 8.220 0.388 RESID 58 (Q): N 118.739 118.739 118.770 -0.031 RESID 58 (Q): HA 4.202 4.202 4.173 0.029 RESID 58 (Q): CA 59.507 59.507 59.550 -0.043 RESID 58 (Q): CB 29.111 29.111 28.421 0.690 RESID 58 (Q): H 9.206 9.206 8.431 0.775 RESID 59 (R): N 122.498 122.498 119.548 2.950 RESID 59 (R): HA 3.437 3.437 3.849 -0.412 RESID 59 (R): CA 60.361 60.361 58.552 1.809 RESID 59 (R): H 8.623 8.623 8.101 0.522 RESID 60 (S): N 114.930 114.930 115.206 -0.276 RESID 60 (S): HA 4.515 4.515 4.254 0.261 RESID 60 (S): CA 64.832 64.832 62.068 2.764 RESID 60 (S): CB 63.583 63.583 62.914 0.669 RESID 60 (S): H 7.993 7.993 8.504 -0.511 RESID 61 (R): N 124.417 124.417 122.682 1.735 RESID 61 (R): HA 4.204 4.204 4.164 0.040 RESID 61 (R): CA 58.852 58.852 59.631 -0.779 RESID 61 (R): CB 29.077 29.077 30.146 -1.069 RESID 61 (R): H 9.569 9.569 8.500 1.069 RESID 62 (Y): N 124.484 124.484 120.686 3.798 RESID 62 (Y): HA 4.676 4.676 4.271 0.405 RESID 62 (Y): CA 61.006 61.006 62.022 -1.016 RESID 62 (Y): CB 38.392 38.392 38.717 -0.325 RESID 62 (Y): H 8.622 8.622 8.284 0.338 RESID 63 (I): N 119.789 119.789 119.106 0.683 RESID 63 (I): HA 3.492 3.492 3.830 -0.338 RESID 63 (I): CA 65.693 65.693 65.511 0.182 RESID 63 (I): CB 38.023 38.023 38.376 -0.353 RESID 63 (I): H 7.588 7.588 8.204 -0.616 RESID 64 (Y): N 120.485 120.485 120.922 -0.437 RESID 64 (Y): HA 4.577 4.577 4.445 0.132 RESID 64 (Y): CA 61.759 61.759 61.682 0.077 RESID 64 (Y): CB 39.772 39.772 38.329 1.443 RESID 64 (Y): H 9.166 9.166 9.195 -0.029 RESID 65 (T): N 117.072 117.072 116.416 0.656 RESID 65 (T): HA 3.562 3.562 4.083 -0.521 RESID 65 (T): CA 67.016 67.016 66.999 0.018 RESID 65 (T): CB 68.711 68.711 69.200 -0.489 RESID 65 (T): H 8.987 8.987 8.137 0.850 RESID 66 (L): N 122.107 122.107 121.801 0.306 RESID 66 (L): HA 3.782 3.782 4.296 -0.514 RESID 66 (L): CA 58.476 58.476 58.075 0.401 RESID 66 (L): CB 43.183 43.183 41.058 2.125 RESID 66 (L): H 8.286 8.286 7.650 0.636 RESID 67 (Y): N 115.264 115.264 119.156 -3.892 RESID 67 (Y): HA 4.344 4.344 4.120 0.224 RESID 67 (Y): CA 60.830 60.830 61.610 -0.780 RESID 67 (Y): CB 40.376 40.376 39.365 1.011 RESID 67 (Y): H 7.983 7.983 8.290 -0.307 RESID 68 (Y): N 113.945 113.945 115.318 -1.373 RESID 68 (Y): HA 3.699 3.699 4.258 -0.559 RESID 68 (Y): CA 62.030 62.030 60.234 1.796 RESID 68 (Y): CB 38.046 38.046 38.623 -0.577 RESID 68 (Y): H 8.297 8.297 7.526 0.771 RESID 69 (K): N 114.346 114.346 116.983 -2.637 RESID 69 (K): HA 4.564 4.564 4.362 0.202 RESID 69 (K): CA 56.821 56.821 56.519 0.302 RESID 69 (K): CB 31.980 31.980 33.403 -1.423 RESID 69 (K): H 7.084 7.084 7.442 -0.358 RESID 70 (R): N 114.676 114.676 119.708 -5.032 RESID 70 (R): HA 4.251 4.251 4.099 0.152 RESID 70 (R): CA 56.314 56.314 57.419 -1.105 RESID 70 (R): CB 31.128 31.128 30.590 0.538 RESID 70 (R): H 8.178 8.178 7.932 0.246 RESID 71 (K): N 115.371 115.371 115.363 0.008 RESID 71 (K): HA 4.036 4.036 3.767 0.269 RESID 71 (K): CA 57.121 57.121 57.149 -0.028 RESID 71 (K): CB 28.897 28.897 30.543 -1.646 RESID 71 (K): H 6.843 6.843 7.851 -1.008 RESID 72 (A): N 117.701 117.701 120.637 -2.936 RESID 72 (A): HA 4.395 4.395 4.442 -0.047 RESID 72 (A): CA 52.597 52.597 51.918 0.679 RESID 72 (A): CB 21.560 21.560 19.866 1.694 RESID 72 (A): H 8.560 8.560 7.617 0.943 RESID 73 (I): N 107.605 107.605 117.277 -9.672 RESID 73 (I): CB 42.724 42.724 41.254 1.470 RESID 73 (I): H 7.074 7.074 7.409 -0.335 RESID 74 (S): N 118.425 118.425 117.836 0.589 RESID 74 (S): HA 4.484 4.484 4.907 -0.423 RESID 74 (S): CA 57.082 57.082 57.360 -0.278 RESID 74 (S): CB 65.396 65.396 65.175 0.221 RESID 74 (S): H 8.797 8.797 8.430 0.367 RESID 75 (K): N 121.891 121.891 124.919 -3.028 RESID 75 (K): HA 3.851 3.851 4.208 -0.357 RESID 75 (K): CA 59.624 59.624 60.200 -0.576 RESID 75 (K): CB 32.368 32.368 32.577 -0.208 RESID 75 (K): H 9.024 9.024 9.129 -0.105 RESID 76 (D): N 115.908 115.908 118.057 -2.149 RESID 76 (D): HA 4.423 4.423 4.402 0.021 RESID 76 (D): CA 57.362 57.362 58.133 -0.771 RESID 76 (D): CB 40.391 40.391 40.318 0.073 RESID 76 (D): H 8.161 8.161 8.487 -0.326 RESID 77 (L): N 121.705 121.705 121.171 0.534 RESID 77 (L): HA 4.180 4.180 4.122 0.058 RESID 77 (L): CA 57.818 57.818 57.850 -0.032 RESID 77 (L): H 8.345 8.345 7.686 0.659 RESID 78 (Y): N 121.511 121.511 119.912 1.599 RESID 78 (Y): HA 3.789 3.789 3.993 -0.204 RESID 78 (Y): CA 62.857 62.857 60.695 2.162 RESID 78 (Y): CB 38.369 38.369 37.748 0.621 RESID 78 (Y): H 8.598 8.598 8.692 -0.094 RESID 79 (D): N 117.189 117.189 119.835 -2.646 RESID 79 (D): HA 4.066 4.066 4.051 0.015 RESID 79 (D): CA 57.219 57.219 57.067 0.152 RESID 79 (D): CB 40.003 40.003 40.560 -0.557 RESID 79 (D): H 9.106 9.106 8.582 0.524 RESID 80 (W): N 123.400 123.400 121.964 1.436 RESID 80 (W): HA 4.160 4.160 4.121 0.039 RESID 80 (W): CA 62.368 62.368 61.896 0.472 RESID 80 (W): CB 29.969 29.969 29.338 0.631 RESID 80 (W): H 7.931 7.931 8.407 -0.476 RESID 81 (L): N 119.674 119.674 118.805 0.869 RESID 81 (L): HA 3.971 3.971 2.622 1.349 RESID 81 (L): CA 58.294 58.294 57.675 0.619 RESID 81 (L): CB 41.818 41.818 41.544 0.274 RESID 81 (L): H 8.814 8.814 8.104 0.710 RESID 82 (I): N 118.746 118.746 119.028 -0.282 RESID 82 (I): HA 3.861 3.861 3.773 0.088 RESID 82 (I): CA 62.734 62.734 62.786 -0.052 RESID 82 (I): CB 36.236 36.236 36.439 -0.203 RESID 82 (I): H 7.886 7.886 7.609 0.277 RESID 83 (K): N 124.819 124.819 118.773 6.046 RESID 83 (K): HA 3.911 3.911 4.159 -0.248 RESID 83 (K): CA 59.643 59.643 57.339 2.304 RESID 83 (K): CB 32.027 32.027 32.495 -0.468 RESID 83 (K): H 8.224 8.224 7.746 0.478 RESID 84 (E): N 115.404 115.404 118.182 -2.778 RESID 84 (E): HA 3.841 3.841 4.314 -0.473 RESID 84 (E): CA 55.582 55.582 54.879 0.703 RESID 84 (E): CB 29.459 29.459 29.232 0.227 RESID 84 (E): H 8.138 8.138 7.227 0.911 RESID 85 (K): N 111.563 111.563 118.140 -6.577 RESID 85 (K): HA 3.820 3.820 4.002 -0.182 RESID 85 (K): CA 57.890 57.890 57.112 0.778 RESID 85 (K): CB 28.005 28.005 30.372 -2.367 RESID 85 (K): H 7.719 7.719 7.895 -0.176 RESID 86 (Y): N 116.916 116.916 119.418 -2.502 RESID 86 (Y): HA 4.137 4.137 4.390 -0.253 RESID 86 (Y): CA 61.228 61.228 58.772 2.456 RESID 86 (Y): CB 39.535 39.535 40.462 -0.927 RESID 86 (Y): H 8.521 8.521 7.957 0.564 RESID 87 (A): N 113.715 113.715 119.478 -5.763 RESID 87 (A): HA 4.738 4.738 4.309 0.429 RESID 87 (A): CA 49.121 49.121 50.585 -1.464 RESID 87 (A): CB 23.295 23.295 22.111 1.184 RESID 87 (A): H 6.959 6.959 7.586 -0.627 RESID 88 (D): N 119.344 119.344 120.679 -1.335 RESID 88 (D): HA 4.544 4.544 4.927 -0.383 RESID 88 (D): CA 52.714 52.714 52.740 -0.026 RESID 88 (D): CB 41.845 41.845 42.534 -0.689 RESID 88 (D): H 7.870 7.870 8.589 -0.719 RESID 89 (K): N 125.312 125.312 126.394 -1.082 RESID 89 (K): HA 3.834 3.834 4.061 -0.227 RESID 89 (K): CA 59.409 59.409 59.558 -0.149 RESID 89 (K): CB 32.848 32.848 32.369 0.479 RESID 89 (K): H 8.467 8.467 8.746 -0.279 RESID 90 (L): N 119.899 119.899 120.983 -1.084 RESID 90 (L): HA 4.023 4.023 4.009 0.014 RESID 90 (L): CA 57.049 57.049 57.879 -0.830 RESID 90 (L): CB 41.099 41.099 41.626 -0.527 RESID 90 (L): H 8.076 8.076 7.882 0.194 RESID 91 (L): N 123.148 123.148 120.281 2.867 RESID 91 (L): HA 3.498 3.498 3.702 -0.204 RESID 91 (L): CA 56.971 56.971 57.686 -0.715 RESID 91 (L): CB 41.823 41.823 41.618 0.205 RESID 91 (L): H 7.120 7.120 8.473 -1.353 RESID 92 (I): N 116.780 116.780 118.914 -2.134 RESID 92 (I): HA 3.265 3.265 3.603 -0.338 RESID 92 (I): CA 65.178 65.178 65.327 -0.149 RESID 92 (I): CB 38.209 38.209 37.568 0.641 RESID 92 (I): H 7.384 7.384 7.796 -0.412 RESID 93 (A): N 117.061 117.061 122.254 -5.193 RESID 93 (A): HA 3.930 3.930 3.961 -0.031 RESID 93 (A): CA 54.839 54.839 55.576 -0.737 RESID 93 (A): CB 18.125 18.125 18.103 0.022 RESID 93 (A): H 7.437 7.437 8.676 -1.239 RESID 94 (K): N 116.036 116.036 118.893 -2.857 RESID 94 (K): HA 3.803 3.803 3.638 0.165 RESID 94 (K): CA 56.945 56.945 58.554 -1.609 RESID 94 (K): CB 31.047 31.047 31.595 -0.548 RESID 94 (K): H 7.012 7.012 7.461 -0.449 RESID 95 (W): N 118.700 118.700 116.935 1.765 RESID 95 (W): HA 4.814 4.814 4.467 0.347 RESID 95 (W): CA 57.136 57.136 59.629 -2.493 RESID 95 (W): CB 28.171 28.171 28.857 -0.686 RESID 95 (W): H 7.611 7.611 7.503 0.108 RESID 96 (R): N 113.031 113.031 115.973 -2.942 RESID 96 (R): HA 4.233 4.233 4.312 -0.079 RESID 96 (R): CA 56.234 56.234 57.776 -1.542 RESID 96 (R): CB 30.245 30.245 30.866 -0.621 RESID 96 (R): H 7.066 7.066 7.508 -0.442 RESID 97 (K): N 123.252 123.252 119.819 3.433 RESID 97 (K): HA 4.634 4.634 4.250 0.384 RESID 97 (K): CA 54.937 54.937 57.213 -2.276 RESID 97 (K): CB 34.166 34.166 32.774 1.392 RESID 97 (K): H 8.467 8.467 8.108 0.359 RESID 98 (T): N 119.993 119.993 114.865 5.128 RESID 98 (T): HA 4.224 4.224 4.454 -0.230 RESID 98 (T): CA 64.670 64.670 62.397 2.273 RESID 98 (T): CB 69.200 69.200 69.311 -0.111 RESID 98 (T): H 8.329 8.329 8.294 0.035 RESID 99 (G): N 116.645 116.645 115.065 1.580 RESID 99 (G): CA 45.047 45.047 44.905 0.142 RESID 99 (G): H 9.273 9.273 8.831 0.442 RESID 100 (Y): N 120.784 120.784 122.246 -1.462 RESID 100 (Y): HA 4.704 4.704 4.582 0.122 RESID 100 (Y): CA 57.697 57.697 56.440 1.257 RESID 100 (Y): CB 39.413 39.413 36.101 3.312 RESID 100 (Y): H 8.457 8.457 8.143 0.314 RESID 101 (E): N 119.482 119.482 120.704 -1.222 RESID 101 (E): HA 4.601 4.601 4.233 0.368 RESID 101 (E): CA 61.207 61.207 58.663 2.544 RESID 101 (E): CB 29.648 29.648 30.241 -0.593 RESID 101 (E): H 9.836 9.836 7.921 1.915 RESID 102 (K): N 115.179 115.179 120.146 -4.967 RESID 102 (K): HA 4.295 4.295 4.618 -0.323 RESID 102 (K): CA 54.207 54.207 55.528 -1.321 RESID 102 (K): CB 32.489 32.489 33.093 -0.604 RESID 102 (K): H 8.291 8.291 7.828 0.463 RESID 103 (L): N 119.637 119.637 120.720 -1.083 RESID 103 (L): HA 4.385 4.385 5.039 -0.654 RESID 103 (L): CA 56.549 56.549 54.179 2.370 RESID 103 (L): CB 43.864 43.864 44.439 -0.575 RESID 103 (L): H 7.642 7.642 8.221 -0.579 RESID 104 (C): N 129.651 129.651 118.628 11.023 RESID 104 (C): HA 4.498 4.498 4.918 -0.420 RESID 104 (C): CA 58.076 58.076 58.521 -0.445 RESID 104 (C): CB 32.301 32.301 28.104 4.197 RESID 104 (C): H 8.638 8.638 8.819 -0.181 RESID 105 (C): N 120.206 120.206 117.876 2.330 RESID 105 (C): HA 4.806 4.806 4.743 0.063 RESID 105 (C): CA 58.271 58.271 56.995 1.276 RESID 105 (C): CB 32.062 32.062 29.833 2.229 RESID 105 (C): H 8.158 8.158 7.903 0.255 RESID 106 (L): N 115.513 115.513 121.006 -5.493 RESID 106 (L): HA 4.054 4.054 4.207 -0.153 RESID 106 (L): CA 56.110 56.110 56.884 -0.774 RESID 106 (L): CB 41.227 41.227 42.283 -1.056 RESID 106 (L): H 8.466 8.466 8.097 0.369 RESID 107 (R): N 122.711 122.711 118.308 4.403 RESID 107 (R): HA 3.993 3.993 4.241 -0.248 RESID 107 (R): CA 58.311 58.311 57.501 0.810 RESID 107 (R): CB 28.965 28.965 29.849 -0.884 RESID 107 (R): H 8.131 8.131 8.374 -0.243 RESID 108 (C): N 119.055 119.055 116.940 2.115 RESID 108 (C): HA 4.101 4.101 4.386 -0.285 RESID 108 (C): CA 63.936 63.936 60.554 3.382 RESID 108 (C): CB 30.934 30.934 27.257 3.677 RESID 108 (C): H 8.010 8.010 8.158 -0.148 RESID 109 (I): N 107.315 107.315 113.917 -6.602 RESID 109 (I): HA 4.684 4.684 3.971 0.713 RESID 109 (I): CA 60.483 60.483 63.006 -2.523 RESID 109 (I): CB 38.320 38.320 38.115 0.205 RESID 109 (I): H 7.105 7.105 7.727 -0.622 RESID 110 (Q): N 122.468 122.468 116.651 5.817 RESID 110 (Q): HA 4.268 4.268 4.527 -0.259 RESID 110 (Q): CA 55.981 55.981 54.559 1.422 RESID 110 (Q): CB 29.656 29.656 32.568 -2.912 RESID 110 (Q): H 7.156 7.156 7.442 -0.286 RESID 111 (K): N 124.650 124.650 115.763 8.887 RESID 111 (K): HA 4.246 4.246 4.625 -0.379 RESID 111 (K): CA 56.546 56.546 54.605 1.941 RESID 111 (K): CB 32.846 32.846 34.395 -1.549 RESID 111 (K): H 8.522 8.522 8.127 0.395 RESID 112 (N): N 120.972 120.972 117.529 3.443 RESID 112 (N): HA 4.778 4.778 4.778 -0.000 RESID 112 (N): CA 52.902 52.902 53.748 -0.846 RESID 112 (N): CB 39.328 39.328 40.712 -1.384 RESID 112 (N): H 8.360 8.360 8.408 -0.048 RESID 113 (E): N 121.710 121.710 119.934 1.776 RESID 113 (E): HA 4.248 4.248 4.651 -0.403 RESID 113 (E): CA 58.611 58.611 56.266 2.345 RESID 113 (E): CB 29.590 29.590 30.240 -0.650 RESID 113 (E): H 9.023 9.023 8.354 0.669 RESID 114 (T): N 112.186 112.186 113.430 -1.244 RESID 114 (T): HA 4.321 4.321 4.546 -0.225 RESID 114 (T): CA 63.161 63.161 60.652 2.509 RESID 114 (T): CB 69.481 69.481 70.230 -0.749 RESID 114 (T): H 8.112 8.112 7.939 0.173 RESID 115 (N): N 119.112 119.112 119.096 0.016 RESID 115 (N): HA 4.829 4.829 4.947 -0.118 RESID 115 (N): CA 53.110 53.110 51.946 1.164 RESID 115 (N): CB 38.659 38.659 39.789 -1.130 RESID 115 (N): H 8.047 8.047 8.515 -0.469 RESID 116 (N): N 117.175 117.175 117.915 -0.740 RESID 116 (N): HA 4.615 4.615 4.546 0.069 RESID 116 (N): CA 53.965 53.965 54.692 -0.727 RESID 116 (N): CB 38.173 38.173 38.480 -0.307 RESID 116 (N): H 8.364 8.364 8.458 -0.094 RESID 117 (G): N 107.294 107.294 109.880 -2.586 RESID 117 (G): CA 45.882 45.882 45.390 0.492 RESID 117 (G): H 8.264 8.264 8.794 -0.530 RESID 118 (S): N 115.475 115.475 115.148 0.327 RESID 118 (S): HA 4.586 4.586 4.628 -0.042 RESID 118 (S): CA 57.974 57.974 57.487 0.487 RESID 118 (S): CB 64.479 64.479 64.158 0.321 RESID 118 (S): H 7.905 7.905 8.387 -0.482 RESID 119 (T): N 111.360 111.360 115.590 -4.230 RESID 119 (T): HA 4.450 4.450 4.539 -0.089 RESID 119 (T): CA 61.215 61.215 60.796 0.419 RESID 119 (T): CB 70.569 70.569 70.056 0.513 RESID 119 (T): H 8.044 8.044 7.748 0.296 RESID 120 (C): N 122.708 122.708 121.955 0.753 RESID 120 (C): HA 4.255 4.255 4.454 -0.199 RESID 120 (C): CA 61.469 61.469 59.703 1.766 RESID 120 (C): CB 30.892 30.892 28.275 2.617 RESID 120 (C): H 8.045 8.045 8.249 -0.204 RESID 121 (I): N 132.463 132.463 124.235 8.228 RESID 121 (I): HA 4.025 4.025 3.754 0.271 RESID 121 (I): CA 63.353 63.353 63.250 0.103 RESID 121 (I): CB 38.222 38.222 37.478 0.744 RESID 121 (I): H 8.237 8.237 8.544 -0.307 RESID 122 (C): N 123.931 123.931 117.596 6.335 RESID 122 (C): HA 4.233 4.233 4.159 0.074 RESID 122 (C): CA 60.230 60.230 60.407 -0.177 RESID 122 (C): CB 30.602 30.602 26.024 4.578 RESID 122 (C): H 9.355 9.355 7.529 1.826 RESID 123 (R): N 119.561 119.561 121.155 -1.594 RESID 123 (R): HA 4.150 4.150 4.277 -0.127 RESID 123 (R): CA 53.177 53.177 58.433 -5.256 RESID 123 (R): CB 27.961 27.961 30.582 -2.621 RESID 123 (R): H 7.677 7.677 7.593 0.084 RESID 124 (V): N 122.794 122.794 120.769 2.025 RESID 124 (V): HA 4.081 4.081 4.078 0.003 RESID 124 (V): CA 60.647 60.647 60.845 -0.198 RESID 124 (V): CB 32.857 32.857 31.514 1.343 RESID 124 (V): H 7.578 7.578 7.400 0.178 RESID 125 (P): HA 4.263 4.263 4.557 -0.294 RESID 125 (P): CA 63.268 63.268 62.332 0.936 RESID 125 (P): CB 32.379 32.379 32.849 -0.469 RESID 126 (R): N 128.350 128.350 120.877 7.473 RESID 126 (R): HA 3.912 3.912 4.044 -0.132 RESID 126 (R): CA 59.653 59.653 59.608 0.046 RESID 126 (R): CB 29.339 29.339 29.709 -0.370 RESID 126 (R): H 9.534 9.534 9.000 0.534 RESID 127 (A): N 119.169 119.169 121.333 -2.164 RESID 127 (A): HA 4.192 4.192 4.063 0.129 RESID 127 (A): CA 55.227 55.227 55.035 0.192 RESID 127 (A): CB 18.363 18.363 17.671 0.692 RESID 127 (A): H 9.263 9.263 8.478 0.785 RESID 128 (Q): N 117.345 117.345 118.274 -0.929 RESID 128 (Q): HA 4.209 4.209 4.082 0.127 RESID 128 (Q): CA 58.506 58.506 58.415 0.091 RESID 128 (Q): CB 28.220 28.220 28.150 0.070 RESID 128 (Q): H 7.448 7.448 8.158 -0.710 RESID 129 (L): N 120.561 120.561 120.250 0.311 RESID 129 (L): HA 4.088 4.088 3.949 0.139 RESID 129 (L): CA 57.952 57.952 57.924 0.028 RESID 129 (L): CB 41.817 41.817 41.877 -0.060 RESID 129 (L): H 7.622 7.622 7.665 -0.043 RESID 130 (E): N 119.122 119.122 118.817 0.305 RESID 130 (E): HA 3.956 3.956 3.899 0.057 RESID 130 (E): CA 59.353 59.353 59.709 -0.356 RESID 130 (E): CB 29.337 29.337 29.295 0.042 RESID 130 (E): H 8.656 8.656 8.636 0.020 RESID 131 (E): N 121.469 121.469 118.988 2.481 RESID 131 (E): HA 4.163 4.163 3.998 0.165 RESID 131 (E): CA 59.288 59.288 59.615 -0.327 RESID 131 (E): CB 29.422 29.422 29.554 -0.132 RESID 131 (E): H 7.922 7.922 7.786 0.136 RESID 132 (E): N 119.241 119.241 118.783 0.458 RESID 132 (E): HA 3.998 3.998 4.032 -0.034 RESID 132 (E): CA 59.327 59.327 59.307 0.020 RESID 132 (E): CB 29.421 29.421 29.236 0.185 RESID 132 (E): H 8.099 8.099 7.643 0.456 RESID 133 (A): N 121.302 121.302 121.726 -0.424 RESID 133 (A): HA 4.053 4.053 4.031 0.022 RESID 133 (A): CA 54.973 54.973 55.068 -0.095 RESID 133 (A): CB 18.154 18.154 18.211 -0.057 RESID 133 (A): H 7.795 7.795 7.456 0.339 RESID 134 (R): N 118.757 118.757 117.448 1.309 RESID 134 (R): HA 4.143 4.143 4.061 0.082 RESID 134 (R): CA 59.438 59.438 58.665 0.773 RESID 134 (R): CB 30.148 30.148 29.706 0.443 RESID 134 (R): H 8.145 8.145 7.799 0.346 RESID 135 (K): N 119.496 119.496 119.610 -0.114 RESID 135 (K): HA 4.073 4.073 4.202 -0.129 RESID 135 (K): CA 59.327 59.327 58.531 0.796 RESID 135 (K): CB 32.539 32.539 32.590 -0.051 RESID 135 (K): H 8.036 8.036 7.639 0.397 RESID 136 (K): N 116.645 116.645 117.539 -0.894 RESID 136 (K): HA 4.362 4.362 4.442 -0.080 RESID 136 (K): CA 56.575 56.575 55.453 1.122 RESID 136 (K): CB 33.629 33.629 32.240 1.389 RESID 136 (K): H 7.682 7.682 7.552 0.130 RESID 137 (G): N 109.349 109.349 108.883 0.466 RESID 137 (G): CA 46.358 46.358 46.219 0.139 RESID 137 (G): H 8.064 8.064 7.794 0.270 RESID 138 (T): N 112.870 112.870 112.449 0.421 RESID 138 (T): HA 4.735 4.735 4.623 0.112 RESID 138 (T): CA 59.308 59.308 60.655 -1.347 RESID 138 (T): CB 70.755 70.755 70.275 0.480 RESID 138 (T): H 8.111 8.111 8.027 0.084 RESID 139 (Q): N 118.177 118.177 119.107 -0.930 RESID 139 (Q): HA 4.609 4.609 4.687 -0.078 RESID 139 (Q): CA 54.435 54.435 55.063 -0.628 RESID 139 (Q): CB 30.777 30.777 31.033 -0.256 RESID 139 (Q): H 8.227 8.227 8.261 -0.034 RESID 140 (V): N 123.601 123.601 118.664 4.937 RESID 140 (V): HA 3.790 3.790 4.334 -0.544 RESID 140 (V): CA 63.934 63.934 61.671 2.263 RESID 140 (V): CB 32.154 32.154 34.500 -2.346 RESID 140 (V): H 8.839 8.839 8.222 0.617 RESID 141 (S): HA 4.524 4.524 4.611 -0.087 RESID 141 (S): CA 57.841 57.841 57.970 -0.129 RESID 141 (S): CB 64.174 64.174 63.426 0.748 RESID 142 (F): N 123.726 123.726 126.656 -2.930 RESID 142 (F): HA 4.458 4.458 4.718 -0.260 RESID 142 (F): CA 58.673 58.673 57.666 1.007 RESID 142 (F): CB 40.055 40.055 41.350 -1.295 RESID 142 (F): H 7.534 7.534 8.244 -0.710 RESID 143 (H): N 126.548 126.548 117.947 8.601 RESID 143 (H): HA 4.336 4.336 4.356 -0.020 RESID 143 (H): CA 56.837 56.837 55.789 1.048 RESID 143 (H): CB 31.949 31.949 32.256 -0.307 RESID 143 (H): H 8.308 8.308 7.352 0.956 RESID 144 (Q): N 115.094 115.094 116.222 -1.128 RESID 144 (Q): HA 4.433 4.433 4.449 -0.016 RESID 144 (Q): CA 54.210 54.210 53.371 0.839 RESID 144 (Q): CB 32.925 32.925 31.749 1.176 RESID 144 (Q): H 7.203 7.203 7.020 0.183 RESID 145 (C): N 123.088 123.088 119.018 4.070 RESID 145 (C): HA 4.961 4.961 4.957 0.004 RESID 145 (C): CA 57.978 57.978 57.312 0.666 RESID 145 (C): CB 33.555 33.555 29.604 3.951 RESID 145 (C): H 8.668 8.668 8.681 -0.013 RESID 146 (V): N 113.265 113.265 121.489 -8.224 RESID 146 (V): HA 4.238 4.238 4.261 -0.023 RESID 146 (V): CA 64.001 64.001 64.778 -0.777 RESID 146 (V): CB 32.157 32.157 32.191 -0.033 RESID 146 (V): H 8.198 8.198 8.515 -0.317 RESID 147 (H): N 120.556 120.556 118.906 1.650 RESID 147 (H): HA 4.604 4.604 4.364 0.240 RESID 147 (H): CA 58.708 58.708 58.527 0.181 RESID 147 (H): CB 32.204 32.204 29.168 3.036 RESID 147 (H): H 7.151 7.151 8.408 -1.257 RESID 148 (C): N 112.110 112.110 112.396 -0.286 RESID 148 (C): HA 4.889 4.889 4.729 0.160 RESID 148 (C): CA 57.952 57.952 55.461 2.491 RESID 148 (C): CB 32.956 32.956 30.285 2.671 RESID 148 (C): H 7.413 7.413 7.289 0.124 RESID 149 (G): N 112.797 112.797 108.247 4.550 RESID 149 (G): CA 45.327 45.327 44.374 0.953 RESID 149 (G): H 6.949 6.949 8.279 -1.330 RESID 150 (C): N 127.277 127.277 120.363 6.914 RESID 150 (C): HA 3.932 3.932 4.564 -0.632 RESID 150 (C): CA 61.362 61.362 57.042 4.320 RESID 150 (C): CB 30.632 30.632 29.788 0.844 RESID 150 (C): H 8.240 8.240 7.171 1.069 RESID 151 (R): N 125.476 125.476 126.594 -1.118 RESID 151 (R): HA 4.775 4.775 4.295 0.480 RESID 151 (R): CA 56.164 56.164 55.127 1.037 RESID 151 (R): CB 30.354 30.354 29.270 1.084 RESID 151 (R): H 8.492 8.492 8.615 -0.123 RESID 152 (G): N 117.275 117.275 108.619 8.656 RESID 152 (G): CA 45.523 45.523 45.339 0.184 RESID 152 (G): H 9.812 9.812 7.662 2.150 RESID 153 (C): N 126.187 126.187 119.011 7.176 RESID 153 (C): HA 4.842 4.842 4.829 0.013 RESID 153 (C): CA 57.130 57.130 55.843 1.287 RESID 153 (C): CB 31.368 31.368 28.158 3.210 RESID 153 (C): H 8.930 8.930 8.254 0.676 RESID 154 (A): N 125.869 125.869 126.273 -0.404 RESID 154 (A): HA 4.159 4.159 5.037 -0.878 RESID 154 (A): CA 53.187 53.187 51.365 1.822 RESID 154 (A): CB 18.937 18.937 21.318 -2.381 RESID 154 (A): H 8.616 8.616 8.393 0.223 RESID 155 (S): N 116.724 116.724 118.754 -2.030 RESID 155 (S): HA 4.283 4.283 4.408 -0.125 RESID 155 (S): CA 60.136 60.136 59.854 0.282 RESID 155 (S): CB 63.575 63.575 64.217 -0.642 RESID 155 (S): H 9.358 9.358 8.839 0.519 RESID 156 (T): N 111.893 111.893 114.738 -2.845 RESID 156 (T): HA 4.358 4.358 4.064 0.294 RESID 156 (T): CA 61.264 61.264 64.356 -3.092 RESID 156 (T): CB 69.999 69.999 69.070 0.929 RESID 156 (T): H 7.638 7.638 8.157 -0.519 N HA C CA CB H RESID 1 (S): -0.695 0.130 ----- 0.339 -0.915 0.303 RESID 2 (P): ----- 0.046 ----- 0.314 -0.027 ----- RESID 3 (R): -4.755 -0.238 ----- 0.304 0.459 -0.134 RESID 4 (I): 0.777 -0.151 ----- 1.074 -0.537 0.182 RESID 5 (K): 1.802 -0.262 ----- 0.560 -0.932 -0.147 RESID 6 (T): 2.788 -0.111 ----- 0.177 0.695 -0.140 RESID 7 (R): 0.784 -0.190 ----- 0.078 0.999 0.032 RESID 8 (R): 0.260 -0.012 ----- -0.100 -0.122 0.075 RESID 9 (S): 1.710 -0.062 ----- 0.521 0.789 0.312 RESID 10 (K): -4.089 -0.030 ----- 1.393 -0.355 -0.077 RESID 11 (P): ----- -0.084 ----- 0.716 -0.471 ----- RESID 12 (A): 1.672 -0.180 ----- -0.520 1.135 0.098 RESID 13 (P): ----- -0.207 ----- 0.316 0.104 ----- RESID 14 (D): -1.145 0.080 ----- -1.276 0.551 -0.537 RESID 15 (G): 5.357 ----- ----- -1.593 ----- 0.210 RESID 16 (F): 0.448 -0.155 ----- 1.355 0.579 -0.212 RESID 17 (E): -3.639 -0.025 ----- -0.164 -0.816 0.921 RESID 18 (K): -1.722 0.093 ----- -0.582 -0.088 -0.489 RESID 19 (I): -1.641 0.012 ----- 1.331 1.307 -0.480 RESID 20 (K): 1.545 -0.361 ----- 1.845 -0.022 -0.021 RESID 21 (P): ----- -0.301 ----- 1.710 -0.704 ----- RESID 22 (T): -0.444 -0.209 ----- -0.084 0.513 -1.109 RESID 23 (L): 0.122 0.219 ----- 0.988 -1.157 0.425 RESID 24 (T): 4.639 0.135 ----- 0.874 0.802 1.492 RESID 25 (D): 0.802 0.142 ----- 1.100 -0.063 0.020 RESID 26 (F): -3.179 0.316 ----- 0.811 0.700 -0.042 RESID 27 (E): 1.561 0.037 ----- 0.407 0.560 0.108 RESID 28 (I): 2.150 -0.170 ----- 0.687 -0.180 0.774 RESID 29 (Q): -1.449 0.061 ----- 0.607 1.032 0.548 RESID 30 (L): 1.459 -0.141 ----- 0.554 0.156 -0.154 RESID 31 (R): 1.686 0.085 ----- 0.015 0.676 0.355 RESID 32 (D): -0.605 0.063 ----- -0.081 -0.329 0.726 RESID 33 (A): -0.817 0.439 ----- -1.044 0.378 0.498 RESID 34 (Q): -2.907 0.230 ----- -2.486 1.199 -0.443 RESID 35 (K): 2.440 0.025 ----- -0.794 0.741 -0.146 RESID 36 (D): 0.303 0.204 ----- -2.000 0.118 0.106 RESID 37 (K): 4.238 0.311 ----- -1.637 0.317 0.489 RESID 38 (S): 2.692 -0.162 ----- 1.726 0.882 0.808 RESID 39 (S): 0.347 -0.146 ----- -0.475 -0.089 0.347 RESID 40 (K): 1.390 -0.077 ----- 0.425 -1.018 0.472 RESID 41 (L): 1.880 0.331 ----- -0.318 2.479 -0.338 RESID 42 (A): 1.323 -0.185 ----- 0.213 -1.122 -0.275 RESID 43 (A): 0.169 -0.311 ----- 1.215 -0.906 0.208 RESID 44 (K): -0.936 0.411 ----- -0.316 1.392 -0.581 RESID 45 (S): 3.912 -0.144 ----- -1.429 -0.388 -0.110 RESID 46 (N): 1.089 0.240 ----- -1.840 -0.263 0.007 RESID 47 (E): 0.203 0.145 ----- 0.262 -0.023 -0.228 RESID 48 (Q): 0.125 0.182 ----- 0.308 0.979 0.575 RESID 49 (L): 0.034 0.297 ----- -0.481 -0.485 0.154 RESID 50 (W): 1.891 0.020 ----- 0.713 0.868 0.815 RESID 51 (E): 0.017 0.012 ----- 0.224 0.649 0.328 RESID 52 (I): -0.752 -0.049 ----- 0.099 0.367 0.255 RESID 53 (M): 1.126 0.362 ----- -0.468 -0.121 0.902 RESID 54 (Q): 2.160 0.276 ----- 0.309 -1.090 0.125 RESID 55 (L): 2.863 0.129 ----- 0.359 0.781 0.131 RESID 56 (H): 0.724 0.204 ----- 0.425 0.853 0.509 RESID 57 (H): 2.114 -0.251 ----- 1.635 -1.468 0.388 RESID 58 (Q): -0.031 0.029 ----- -0.043 0.690 0.775 RESID 59 (R): 2.950 -0.412 ----- 1.809 ----- 0.522 RESID 60 (S): -0.276 0.261 ----- 2.764 0.669 -0.511 RESID 61 (R): 1.735 0.040 ----- -0.779 -1.069 1.069 RESID 62 (Y): 3.798 0.405 ----- -1.016 -0.325 0.338 RESID 63 (I): 0.683 -0.338 ----- 0.182 -0.353 -0.616 RESID 64 (Y): -0.437 0.132 ----- 0.077 1.443 -0.029 RESID 65 (T): 0.656 -0.521 ----- 0.018 -0.489 0.850 RESID 66 (L): 0.306 -0.514 ----- 0.401 2.125 0.636 RESID 67 (Y): -3.892 0.224 ----- -0.780 1.011 -0.307 RESID 68 (Y): -1.373 -0.559 ----- 1.796 -0.577 0.771 RESID 69 (K): -2.637 0.202 ----- 0.302 -1.423 -0.358 RESID 70 (R): -5.032 0.152 ----- -1.105 0.538 0.246 RESID 71 (K): 0.008 0.269 ----- -0.028 -1.646 -1.008 RESID 72 (A): -2.936 -0.047 ----- 0.679 1.694 0.943 RESID 73 (I): -9.672 ----- ----- ----- 1.470 -0.335 RESID 74 (S): 0.589 -0.423 ----- -0.278 0.221 0.367 RESID 75 (K): -3.028 -0.357 ----- -0.576 -0.208 -0.105 RESID 76 (D): -2.149 0.021 ----- -0.771 0.073 -0.326 RESID 77 (L): 0.534 0.058 ----- -0.032 ----- 0.659 RESID 78 (Y): 1.599 -0.204 ----- 2.162 0.621 -0.094 RESID 79 (D): -2.646 0.015 ----- 0.152 -0.557 0.524 RESID 80 (W): 1.436 0.039 ----- 0.472 0.631 -0.476 RESID 81 (L): 0.869 1.349 ----- 0.619 0.274 0.710 RESID 82 (I): -0.282 0.088 ----- -0.052 -0.203 0.277 RESID 83 (K): 6.046 -0.248 ----- 2.304 -0.468 0.478 RESID 84 (E): -2.778 -0.473 ----- 0.703 0.227 0.911 RESID 85 (K): -6.577 -0.182 ----- 0.778 -2.367 -0.176 RESID 86 (Y): -2.502 -0.253 ----- 2.456 -0.927 0.564 RESID 87 (A): -5.763 0.429 ----- -1.464 1.184 -0.627 RESID 88 (D): -1.335 -0.383 ----- -0.026 -0.689 -0.719 RESID 89 (K): -1.082 -0.227 ----- -0.149 0.479 -0.279 RESID 90 (L): -1.084 0.014 ----- -0.830 -0.527 0.194 RESID 91 (L): 2.867 -0.204 ----- -0.715 0.205 -1.353 RESID 92 (I): -2.134 -0.338 ----- -0.149 0.641 -0.412 RESID 93 (A): -5.193 -0.031 ----- -0.737 0.022 -1.239 RESID 94 (K): -2.857 0.165 ----- -1.609 -0.548 -0.449 RESID 95 (W): 1.765 0.347 ----- -2.493 -0.686 0.108 RESID 96 (R): -2.942 -0.079 ----- -1.542 -0.621 -0.442 RESID 97 (K): 3.433 0.384 ----- -2.276 1.392 0.359 RESID 98 (T): 5.128 -0.230 ----- 2.273 -0.111 0.035 RESID 99 (G): 1.580 ----- ----- 0.142 ----- 0.442 RESID 100 (Y): -1.462 0.122 ----- 1.257 3.312 0.314 RESID 101 (E): -1.222 0.368 ----- 2.544 -0.593 1.915 RESID 102 (K): -4.967 -0.323 ----- -1.321 -0.604 0.463 RESID 103 (L): -1.083 -0.654 ----- 2.370 -0.575 -0.579 RESID 104 (C): 11.023 -0.420 ----- -0.445 4.197 -0.181 RESID 105 (C): 2.330 0.063 ----- 1.276 2.229 0.255 RESID 106 (L): -5.493 -0.153 ----- -0.774 -1.056 0.369 RESID 107 (R): 4.403 -0.248 ----- 0.810 -0.884 -0.243 RESID 108 (C): 2.115 -0.285 ----- 3.382 3.677 -0.148 RESID 109 (I): -6.602 0.713 ----- -2.523 0.205 -0.622 RESID 110 (Q): 5.817 -0.259 ----- 1.422 -2.912 -0.286 RESID 111 (K): 8.887 -0.379 ----- 1.941 -1.549 0.395 RESID 112 (N): 3.443 -0.000 ----- -0.846 -1.384 -0.048 RESID 113 (E): 1.776 -0.403 ----- 2.345 -0.650 0.669 RESID 114 (T): -1.244 -0.225 ----- 2.509 -0.749 0.173 RESID 115 (N): 0.016 -0.118 ----- 1.164 -1.130 -0.469 RESID 116 (N): -0.740 0.069 ----- -0.727 -0.307 -0.094 RESID 117 (G): -2.586 ----- ----- 0.492 ----- -0.530 RESID 118 (S): 0.327 -0.042 ----- 0.487 0.321 -0.482 RESID 119 (T): -4.230 -0.089 ----- 0.419 0.513 0.296 RESID 120 (C): 0.753 -0.199 ----- 1.766 2.617 -0.204 RESID 121 (I): 8.228 0.271 ----- 0.103 0.744 -0.307 RESID 122 (C): 6.335 0.074 ----- -0.177 4.578 1.826 RESID 123 (R): -1.594 -0.127 ----- -5.256 -2.621 0.084 RESID 124 (V): 2.025 0.003 ----- -0.198 1.343 0.178 RESID 125 (P): ----- -0.294 ----- 0.936 -0.469 ----- RESID 126 (R): 7.473 -0.132 ----- 0.046 -0.370 0.534 RESID 127 (A): -2.164 0.129 ----- 0.192 0.692 0.785 RESID 128 (Q): -0.929 0.127 ----- 0.091 0.070 -0.710 RESID 129 (L): 0.311 0.139 ----- 0.028 -0.060 -0.043 RESID 130 (E): 0.305 0.057 ----- -0.356 0.042 0.020 RESID 131 (E): 2.481 0.165 ----- -0.327 -0.132 0.136 RESID 132 (E): 0.458 -0.034 ----- 0.020 0.185 0.456 RESID 133 (A): -0.424 0.022 ----- -0.095 -0.057 0.339 RESID 134 (R): 1.309 0.082 ----- 0.773 0.443 0.346 RESID 135 (K): -0.114 -0.129 ----- 0.796 -0.051 0.397 RESID 136 (K): -0.894 -0.080 ----- 1.122 1.389 0.130 RESID 137 (G): 0.466 ----- ----- 0.139 ----- 0.270 RESID 138 (T): 0.421 0.112 ----- -1.347 0.480 0.084 RESID 139 (Q): -0.930 -0.078 ----- -0.628 -0.256 -0.034 RESID 140 (V): 4.937 -0.544 ----- 2.263 -2.346 0.617 RESID 141 (S): ----- -0.087 ----- -0.129 0.748 ----- RESID 142 (F): -2.930 -0.260 ----- 1.007 -1.295 -0.710 RESID 143 (H): 8.601 -0.020 ----- 1.048 -0.307 0.956 RESID 144 (Q): -1.128 -0.016 ----- 0.839 1.176 0.183 RESID 145 (C): 4.070 0.004 ----- 0.666 3.951 -0.013 RESID 146 (V): -8.224 -0.023 ----- -0.777 -0.033 -0.317 RESID 147 (H): 1.650 0.240 ----- 0.181 3.036 -1.257 RESID 148 (C): -0.286 0.160 ----- 2.491 2.671 0.124 RESID 149 (G): 4.550 ----- ----- 0.953 ----- -1.330 RESID 150 (C): 6.914 -0.632 ----- 4.320 0.844 1.069 RESID 151 (R): -1.118 0.480 ----- 1.037 1.084 -0.123 RESID 152 (G): 8.656 ----- ----- 0.184 ----- 2.150 RESID 153 (C): 7.176 0.013 ----- 1.287 3.210 0.676 RESID 154 (A): -0.404 -0.878 ----- 1.822 -2.381 0.223 RESID 155 (S): -2.030 -0.125 ----- 0.282 -0.642 0.519 RESID 156 (T): -2.845 0.294 ----- -3.092 0.929 -0.519 DATA CS_STAT_INFO N RMS: 3.348 ppm Count: 150 Average Difference: -0.405 +/- 3.334 ppm DATA CS_STAT_INFO HA RMS: 0.316 ppm Count: 163 Average Difference: 0.010 +/- 0.317 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.294 ppm Count: 156 Average Difference: -0.243 +/- 1.276 ppm DATA CS_STAT_INFO CB RMS: 1.264 ppm Count: 148 Average Difference: -0.219 +/- 1.250 ppm DATA CS_STAT_INFO HN RMS: 0.587 ppm Count: 150 Average Difference: -0.118 +/- 0.577 ppm ############################################################################ For conformer 24: Atom Original Corrected SPARTA Difference RESID 0 (G): CA 43.750 43.750 44.378 -0.628 RESID 1 (S): N 117.201 117.201 115.072 2.129 RESID 1 (S): HA 4.809 4.809 4.682 0.127 RESID 1 (S): CA 56.525 56.525 56.719 -0.194 RESID 1 (S): CB 63.385 63.385 64.339 -0.954 RESID 1 (S): H 8.381 8.381 8.287 0.094 RESID 2 (P): HA 4.468 4.468 4.476 -0.008 RESID 2 (P): CA 63.292 63.292 62.850 0.442 RESID 2 (P): CB 32.174 32.174 32.079 0.095 RESID 3 (R): N 121.649 121.649 123.826 -2.177 RESID 3 (R): HA 4.324 4.324 4.637 -0.313 RESID 3 (R): CA 56.226 56.226 55.528 0.698 RESID 3 (R): CB 30.732 30.732 29.623 1.109 RESID 3 (R): H 8.428 8.428 8.594 -0.166 RESID 4 (I): N 122.500 122.500 118.288 4.212 RESID 4 (I): HA 4.181 4.181 4.395 -0.214 RESID 4 (I): CA 60.943 60.943 61.442 -0.499 RESID 4 (I): CB 38.751 38.751 40.200 -1.449 RESID 4 (I): H 8.165 8.165 7.973 0.192 RESID 5 (K): N 126.237 126.237 127.423 -1.186 RESID 5 (K): HA 4.402 4.402 4.636 -0.234 RESID 5 (K): CA 56.422 56.422 56.425 -0.003 RESID 5 (K): CB 33.130 33.130 33.022 0.108 RESID 5 (K): H 8.500 8.500 8.563 -0.063 RESID 6 (T): N 116.495 116.495 114.088 2.407 RESID 6 (T): HA 4.323 4.323 4.591 -0.268 RESID 6 (T): CA 61.918 61.918 61.339 0.579 RESID 6 (T): CB 69.963 69.963 70.529 -0.566 RESID 6 (T): H 8.194 8.194 8.331 -0.137 RESID 7 (R): N 124.128 124.128 120.992 3.136 RESID 7 (R): HA 4.396 4.396 4.599 -0.203 RESID 7 (R): CA 56.128 56.128 55.463 0.665 RESID 7 (R): CB 30.953 30.953 31.920 -0.967 RESID 7 (R): H 8.458 8.458 8.426 0.032 RESID 8 (R): N 123.384 123.384 120.757 2.627 RESID 8 (R): HA 4.424 4.424 4.589 -0.165 RESID 8 (R): CA 56.011 56.011 56.143 -0.132 RESID 8 (R): CB 31.058 31.058 30.839 0.219 RESID 8 (R): H 8.526 8.526 8.419 0.107 RESID 9 (S): N 118.446 118.446 115.019 3.427 RESID 9 (S): HA 4.473 4.473 4.599 -0.126 RESID 9 (S): CA 58.568 58.568 58.943 -0.375 RESID 9 (S): CB 63.986 63.986 63.194 0.792 RESID 9 (S): H 8.450 8.450 7.960 0.490 RESID 10 (K): N 124.117 124.117 122.654 1.463 RESID 10 (K): HA 4.673 4.673 4.864 -0.191 RESID 10 (K): CA 54.412 54.412 53.755 0.657 RESID 10 (K): CB 32.693 32.693 33.444 -0.751 RESID 10 (K): H 8.426 8.426 8.184 0.242 RESID 11 (P): HA 4.360 4.360 4.513 -0.153 RESID 11 (P): CA 62.861 62.861 62.603 0.258 RESID 11 (P): CB 32.106 32.106 32.616 -0.510 RESID 12 (A): N 124.420 124.420 123.038 1.382 RESID 12 (A): HA 2.889 2.889 3.550 -0.661 RESID 12 (A): CA 49.735 49.735 48.563 1.172 RESID 12 (A): CB 18.066 18.066 17.723 0.343 RESID 12 (A): H 7.890 7.890 7.779 0.111 RESID 13 (P): HA 4.207 4.207 4.454 -0.247 RESID 13 (P): CA 62.111 62.111 61.942 0.169 RESID 13 (P): CB 32.582 32.582 32.239 0.343 RESID 14 (D): N 119.535 119.535 120.198 -0.663 RESID 14 (D): HA 4.379 4.379 4.313 0.066 RESID 14 (D): CA 56.427 56.427 57.334 -0.907 RESID 14 (D): CB 41.177 41.177 40.426 0.751 RESID 14 (D): H 8.206 8.206 8.640 -0.434 RESID 15 (G): N 113.273 113.273 108.034 5.239 RESID 15 (G): CA 45.146 45.146 46.823 -1.677 RESID 15 (G): H 8.723 8.723 8.445 0.278 RESID 16 (F): N 123.113 123.113 122.634 0.479 RESID 16 (F): HA 4.125 4.125 4.299 -0.174 RESID 16 (F): CA 60.715 60.715 59.367 1.348 RESID 16 (F): CB 39.639 39.639 39.096 0.543 RESID 16 (F): H 8.127 8.127 8.272 -0.145 RESID 17 (E): N 115.695 115.695 119.337 -3.642 RESID 17 (E): HA 3.768 3.768 3.824 -0.056 RESID 17 (E): CA 59.234 59.234 59.453 -0.219 RESID 17 (E): CB 28.495 28.495 29.032 -0.537 RESID 17 (E): H 9.088 9.088 8.136 0.952 RESID 18 (K): N 115.887 115.887 117.575 -1.688 RESID 18 (K): HA 4.165 4.165 4.097 0.068 RESID 18 (K): CA 58.249 58.249 58.804 -0.555 RESID 18 (K): CB 32.725 32.725 32.955 -0.230 RESID 18 (K): H 7.285 7.285 7.711 -0.426 RESID 19 (I): N 110.277 110.277 110.570 -0.293 RESID 19 (I): HA 4.722 4.722 4.684 0.038 RESID 19 (I): CA 61.093 61.093 59.861 1.232 RESID 19 (I): CB 39.139 39.139 38.218 0.922 RESID 19 (I): H 7.031 7.031 7.609 -0.578 RESID 20 (K): N 124.540 124.540 122.445 2.095 RESID 20 (K): HA 3.603 3.603 3.683 -0.080 RESID 20 (K): CA 60.917 60.917 60.371 0.546 RESID 20 (K): CB 30.210 30.210 30.739 -0.529 RESID 20 (K): H 7.666 7.666 7.357 0.309 RESID 21 (P): HA 4.292 4.292 4.581 -0.289 RESID 21 (P): CA 66.990 66.990 65.257 1.733 RESID 21 (P): CB 30.779 30.779 31.486 -0.707 RESID 22 (T): N 114.917 114.917 115.504 -0.587 RESID 22 (T): HA 3.866 3.866 4.074 -0.208 RESID 22 (T): CA 66.575 66.575 66.850 -0.275 RESID 22 (T): CB 68.731 68.731 68.126 0.605 RESID 22 (T): H 7.331 7.331 8.415 -1.084 RESID 23 (L): N 120.152 120.152 120.038 0.114 RESID 23 (L): HA 4.397 4.397 3.994 0.403 RESID 23 (L): CA 58.740 58.740 57.959 0.781 RESID 23 (L): CB 40.489 40.489 41.750 -1.261 RESID 23 (L): H 7.991 7.991 7.515 0.476 RESID 24 (T): N 119.365 119.365 115.016 4.349 RESID 24 (T): HA 4.095 4.095 4.047 0.048 RESID 24 (T): CA 66.834 66.834 65.669 1.165 RESID 24 (T): CB 68.614 68.614 68.013 0.601 RESID 24 (T): H 9.175 9.175 7.616 1.559 RESID 25 (D): N 122.865 122.865 121.773 1.092 RESID 25 (D): HA 4.483 4.483 4.414 0.069 RESID 25 (D): CA 58.158 58.158 57.283 0.875 RESID 25 (D): CB 40.329 40.329 40.273 0.056 RESID 25 (D): H 7.714 7.714 7.935 -0.221 RESID 26 (F): N 116.182 116.182 119.680 -3.498 RESID 26 (F): HA 4.457 4.457 4.073 0.384 RESID 26 (F): CA 62.531 62.531 62.391 0.140 RESID 26 (F): CB 39.468 39.468 38.843 0.625 RESID 26 (F): H 7.816 7.816 7.914 -0.098 RESID 27 (E): N 120.107 120.107 118.803 1.304 RESID 27 (E): HA 4.113 4.113 4.034 0.079 RESID 27 (E): CA 59.852 59.852 59.285 0.567 RESID 27 (E): CB 29.692 29.692 29.289 0.403 RESID 27 (E): H 8.068 8.068 7.981 0.087 RESID 28 (I): N 121.494 121.494 120.058 1.436 RESID 28 (I): HA 3.718 3.718 3.815 -0.097 RESID 28 (I): CA 65.002 65.002 63.055 1.947 RESID 28 (I): CB 38.023 38.023 36.707 1.316 RESID 28 (I): H 8.531 8.531 7.964 0.567 RESID 29 (Q): N 118.941 118.941 120.088 -1.147 RESID 29 (Q): HA 4.180 4.180 4.060 0.120 RESID 29 (Q): CA 59.507 59.507 58.795 0.712 RESID 29 (Q): CB 29.783 29.783 28.480 1.303 RESID 29 (Q): H 8.117 8.117 7.515 0.602 RESID 30 (L): N 121.724 121.724 120.817 0.907 RESID 30 (L): HA 4.032 4.032 3.997 0.035 RESID 30 (L): CA 58.333 58.333 58.236 0.097 RESID 30 (L): CB 42.339 42.339 41.938 0.401 RESID 30 (L): H 8.677 8.677 8.717 -0.040 RESID 31 (R): N 120.629 120.629 119.701 0.928 RESID 31 (R): HA 4.105 4.105 3.885 0.220 RESID 31 (R): CA 59.340 59.340 60.207 -0.867 RESID 31 (R): CB 30.044 30.044 29.780 0.264 RESID 31 (R): H 8.227 8.227 8.407 -0.180 RESID 32 (D): N 120.233 120.233 119.810 0.423 RESID 32 (D): HA 4.484 4.484 4.378 0.106 RESID 32 (D): CA 57.199 57.199 57.828 -0.629 RESID 32 (D): CB 40.202 40.202 40.768 -0.566 RESID 32 (D): H 8.407 8.407 7.711 0.696 RESID 33 (A): N 121.939 121.939 122.327 -0.388 RESID 33 (A): HA 4.321 4.321 3.927 0.394 RESID 33 (A): CA 54.207 54.207 55.282 -1.075 RESID 33 (A): CB 18.738 18.738 18.428 0.310 RESID 33 (A): H 8.057 8.057 7.523 0.534 RESID 34 (Q): N 114.736 114.736 117.133 -2.397 RESID 34 (Q): HA 4.248 4.248 4.114 0.134 RESID 34 (Q): CA 56.567 56.567 58.599 -2.031 RESID 34 (Q): CB 29.743 29.743 28.711 1.032 RESID 34 (Q): H 7.746 7.746 8.482 -0.736 RESID 35 (K): N 120.534 120.534 117.916 2.618 RESID 35 (K): HA 4.232 4.232 4.428 -0.196 RESID 35 (K): CA 57.427 57.427 57.135 0.292 RESID 35 (K): CB 32.887 32.887 32.911 -0.024 RESID 35 (K): H 7.570 7.570 8.060 -0.490 RESID 36 (D): N 120.943 120.943 121.393 -0.450 RESID 36 (D): HA 4.595 4.595 4.398 0.197 RESID 36 (D): CA 54.983 54.983 57.262 -2.279 RESID 36 (D): CB 41.129 41.129 40.231 0.898 RESID 36 (D): H 8.375 8.375 8.721 -0.346 RESID 37 (K): N 122.598 122.598 116.382 6.216 RESID 37 (K): HA 4.365 4.365 4.004 0.361 RESID 37 (K): CA 56.725 56.725 58.751 -2.026 RESID 37 (K): CB 32.823 32.823 32.761 0.062 RESID 37 (K): H 8.446 8.446 7.598 0.848 RESID 38 (S): N 115.849 115.849 111.840 4.009 RESID 38 (S): HA 4.423 4.423 4.585 -0.162 RESID 38 (S): CA 59.193 59.193 58.089 1.104 RESID 38 (S): CB 63.744 63.744 63.472 0.272 RESID 38 (S): H 8.392 8.392 7.575 0.817 RESID 39 (S): N 117.258 117.258 118.033 -0.775 RESID 39 (S): HA 4.445 4.445 4.522 -0.077 RESID 39 (S): CA 58.933 58.933 58.850 0.083 RESID 39 (S): CB 63.711 63.711 63.509 0.202 RESID 39 (S): H 8.283 8.283 7.799 0.484 RESID 40 (K): N 122.427 122.427 125.444 -3.017 RESID 40 (K): HA 4.321 4.321 4.063 0.258 RESID 40 (K): CA 56.847 56.847 57.133 -0.286 RESID 40 (K): CB 32.764 32.764 32.357 0.407 RESID 40 (K): H 8.263 8.263 8.369 -0.106 RESID 41 (L): N 121.281 121.281 122.598 -1.317 RESID 41 (L): HA 4.308 4.308 4.472 -0.164 RESID 41 (L): CA 55.335 55.335 55.350 -0.015 RESID 41 (L): CB 42.212 42.212 42.284 -0.072 RESID 41 (L): H 8.068 8.068 8.083 -0.015 RESID 42 (A): N 123.964 123.964 126.697 -2.733 RESID 42 (A): HA 4.274 4.274 4.466 -0.192 RESID 42 (A): CA 52.851 52.851 52.574 0.278 RESID 42 (A): CB 19.135 19.135 19.061 0.074 RESID 42 (A): H 8.111 8.111 8.248 -0.137 RESID 43 (A): N 122.146 122.146 122.125 0.021 RESID 43 (A): HA 4.297 4.297 4.538 -0.241 RESID 43 (A): CA 52.727 52.727 51.383 1.344 RESID 43 (A): CB 19.318 19.318 20.117 -0.799 RESID 43 (A): H 8.101 8.101 7.473 0.628 RESID 44 (K): N 119.454 119.454 119.749 -0.295 RESID 44 (K): HA 4.349 4.349 3.989 0.360 RESID 44 (K): CA 56.267 56.267 56.844 -0.577 RESID 44 (K): CB 32.825 32.825 31.170 1.655 RESID 44 (K): H 8.198 8.198 8.455 -0.257 RESID 45 (S): N 116.660 116.660 115.230 1.430 RESID 45 (S): HA 4.368 4.368 4.361 0.007 RESID 45 (S): CA 58.477 58.477 58.743 -0.266 RESID 45 (S): CB 64.063 64.063 64.082 -0.019 RESID 45 (S): H 8.251 8.251 8.255 -0.004 RESID 46 (N): N 120.516 120.516 120.045 0.471 RESID 46 (N): HA 4.361 4.361 4.199 0.162 RESID 46 (N): CA 54.657 54.657 55.789 -1.132 RESID 46 (N): CB 37.649 37.649 37.702 -0.053 RESID 46 (N): H 8.498 8.498 8.510 -0.012 RESID 47 (E): N 117.964 117.964 118.142 -0.178 RESID 47 (E): HA 3.350 3.350 3.236 0.114 RESID 47 (E): CA 59.213 59.213 58.984 0.229 RESID 47 (E): CB 28.998 28.998 28.822 0.176 RESID 47 (E): H 8.016 8.016 8.297 -0.281 RESID 48 (Q): N 119.468 119.468 119.486 -0.018 RESID 48 (Q): HA 4.250 4.250 4.026 0.224 RESID 48 (Q): CA 58.529 58.529 58.520 0.009 RESID 48 (Q): CB 28.902 28.902 28.668 0.234 RESID 48 (Q): H 7.892 7.892 7.356 0.536 RESID 49 (L): N 120.145 120.145 119.923 0.222 RESID 49 (L): HA 4.232 4.232 4.022 0.210 RESID 49 (L): CA 57.479 57.479 57.568 -0.089 RESID 49 (L): CB 41.391 41.391 41.787 -0.396 RESID 49 (L): H 7.699 7.699 7.418 0.281 RESID 50 (W): N 119.596 119.596 118.864 0.732 RESID 50 (W): HA 4.520 4.520 4.394 0.126 RESID 50 (W): CA 58.353 58.353 58.184 0.169 RESID 50 (W): CB 28.880 28.880 28.044 0.836 RESID 50 (W): H 8.385 8.385 8.029 0.356 RESID 51 (E): N 119.362 119.362 118.645 0.717 RESID 51 (E): HA 4.145 4.145 4.085 0.060 RESID 51 (E): CA 60.035 60.035 59.389 0.646 RESID 51 (E): CB 29.675 29.675 29.436 0.239 RESID 51 (E): H 8.223 8.223 7.820 0.403 RESID 52 (I): N 119.018 119.018 120.172 -1.154 RESID 52 (I): HA 3.673 3.673 3.726 -0.053 RESID 52 (I): CA 65.511 65.511 65.250 0.261 RESID 52 (I): CB 38.532 38.532 38.162 0.370 RESID 52 (I): H 7.801 7.801 7.594 0.207 RESID 53 (M): N 118.133 118.133 116.630 1.503 RESID 53 (M): HA 4.452 4.452 4.059 0.393 RESID 53 (M): CA 58.216 58.216 58.599 -0.383 RESID 53 (M): CB 31.838 31.838 31.772 0.066 RESID 53 (M): H 8.411 8.411 7.794 0.617 RESID 54 (Q): N 120.855 120.855 118.708 2.147 RESID 54 (Q): HA 4.333 4.333 4.056 0.277 RESID 54 (Q): CA 59.004 59.004 58.640 0.364 RESID 54 (Q): CB 27.824 27.824 28.812 -0.988 RESID 54 (Q): H 8.860 8.860 8.498 0.362 RESID 55 (L): N 122.788 122.788 120.084 2.704 RESID 55 (L): HA 4.302 4.302 4.195 0.107 RESID 55 (L): CA 58.685 58.685 58.016 0.669 RESID 55 (L): CB 42.695 42.695 41.779 0.916 RESID 55 (L): H 8.298 8.298 8.075 0.223 RESID 56 (H): N 118.426 118.426 117.827 0.599 RESID 56 (H): HA 4.317 4.317 4.211 0.106 RESID 56 (H): CA 60.732 60.732 60.085 0.647 RESID 56 (H): CB 30.530 30.530 29.566 0.964 RESID 56 (H): H 8.416 8.416 7.797 0.619 RESID 57 (H): N 121.197 121.197 119.594 1.603 RESID 57 (H): HA 4.318 4.318 4.496 -0.178 RESID 57 (H): CA 60.739 60.739 59.008 1.731 RESID 57 (H): CB 28.726 28.726 30.085 -1.359 RESID 57 (H): H 8.608 8.608 8.207 0.401 RESID 58 (Q): N 118.739 118.739 118.770 -0.031 RESID 58 (Q): HA 4.202 4.202 4.080 0.122 RESID 58 (Q): CA 59.507 59.507 59.602 -0.095 RESID 58 (Q): CB 29.111 29.111 28.887 0.224 RESID 58 (Q): H 9.206 9.206 8.258 0.948 RESID 59 (R): N 122.498 122.498 120.127 2.371 RESID 59 (R): HA 3.437 3.437 3.689 -0.252 RESID 59 (R): CA 60.361 60.361 58.675 1.686 RESID 59 (R): H 8.623 8.623 8.022 0.601 RESID 60 (S): N 114.930 114.930 115.245 -0.315 RESID 60 (S): HA 4.515 4.515 4.185 0.330 RESID 60 (S): CA 64.832 64.832 61.533 3.299 RESID 60 (S): CB 63.583 63.583 63.028 0.555 RESID 60 (S): H 7.993 7.993 8.352 -0.359 RESID 61 (R): N 124.417 124.417 122.492 1.925 RESID 61 (R): HA 4.204 4.204 4.139 0.065 RESID 61 (R): CA 58.852 58.852 59.530 -0.678 RESID 61 (R): CB 29.077 29.077 30.205 -1.128 RESID 61 (R): H 9.569 9.569 8.604 0.965 RESID 62 (Y): N 124.484 124.484 121.216 3.268 RESID 62 (Y): HA 4.676 4.676 4.286 0.390 RESID 62 (Y): CA 61.006 61.006 62.059 -1.052 RESID 62 (Y): CB 38.392 38.392 38.592 -0.200 RESID 62 (Y): H 8.622 8.622 8.207 0.415 RESID 63 (I): N 119.789 119.789 119.072 0.717 RESID 63 (I): HA 3.492 3.492 3.788 -0.296 RESID 63 (I): CA 65.693 65.693 65.621 0.072 RESID 63 (I): CB 38.023 38.023 38.289 -0.266 RESID 63 (I): H 7.588 7.588 8.088 -0.500 RESID 64 (Y): N 120.485 120.485 121.246 -0.761 RESID 64 (Y): HA 4.577 4.577 4.278 0.299 RESID 64 (Y): CA 61.759 61.759 62.547 -0.788 RESID 64 (Y): CB 39.772 39.772 38.445 1.327 RESID 64 (Y): H 9.166 9.166 9.218 -0.052 RESID 65 (T): N 117.072 117.072 116.841 0.231 RESID 65 (T): HA 3.562 3.562 3.928 -0.366 RESID 65 (T): CA 67.016 67.016 67.185 -0.169 RESID 65 (T): CB 68.711 68.711 68.981 -0.270 RESID 65 (T): H 8.987 8.987 8.621 0.366 RESID 66 (L): N 122.107 122.107 121.184 0.923 RESID 66 (L): HA 3.782 3.782 4.247 -0.465 RESID 66 (L): CA 58.476 58.476 57.985 0.491 RESID 66 (L): CB 43.183 43.183 41.014 2.169 RESID 66 (L): H 8.286 8.286 7.676 0.610 RESID 67 (Y): N 115.264 115.264 119.497 -4.233 RESID 67 (Y): HA 4.344 4.344 4.105 0.239 RESID 67 (Y): CA 60.830 60.830 61.675 -0.845 RESID 67 (Y): CB 40.376 40.376 39.633 0.743 RESID 67 (Y): H 7.983 7.983 8.540 -0.557 RESID 68 (Y): N 113.945 113.945 116.648 -2.703 RESID 68 (Y): HA 3.699 3.699 4.154 -0.455 RESID 68 (Y): CA 62.030 62.030 60.845 1.185 RESID 68 (Y): CB 38.046 38.046 38.532 -0.486 RESID 68 (Y): H 8.297 8.297 7.759 0.538 RESID 69 (K): N 114.346 114.346 118.673 -4.327 RESID 69 (K): HA 4.564 4.564 4.268 0.296 RESID 69 (K): CA 56.821 56.821 57.002 -0.180 RESID 69 (K): CB 31.980 31.980 32.906 -0.926 RESID 69 (K): H 7.084 7.084 7.474 -0.390 RESID 70 (R): N 114.676 114.676 119.626 -4.950 RESID 70 (R): HA 4.251 4.251 4.107 0.144 RESID 70 (R): CA 56.314 56.314 56.793 -0.479 RESID 70 (R): CB 31.128 31.128 30.495 0.633 RESID 70 (R): H 8.178 8.178 8.018 0.160 RESID 71 (K): N 115.371 115.371 116.032 -0.661 RESID 71 (K): HA 4.036 4.036 3.761 0.275 RESID 71 (K): CA 57.121 57.121 57.332 -0.211 RESID 71 (K): CB 28.897 28.897 30.175 -1.278 RESID 71 (K): H 6.843 6.843 7.652 -0.809 RESID 72 (A): N 117.701 117.701 122.170 -4.469 RESID 72 (A): HA 4.395 4.395 4.409 -0.014 RESID 72 (A): CA 52.597 52.597 52.365 0.232 RESID 72 (A): CB 21.560 21.560 20.132 1.428 RESID 72 (A): H 8.560 8.560 7.625 0.935 RESID 73 (I): N 107.605 107.605 120.446 -12.841 RESID 73 (I): CB 42.724 42.724 39.081 3.643 RESID 73 (I): H 7.074 7.074 7.988 -0.914 RESID 74 (S): N 118.425 118.425 119.384 -0.959 RESID 74 (S): HA 4.484 4.484 4.704 -0.220 RESID 74 (S): CA 57.082 57.082 56.516 0.566 RESID 74 (S): CB 65.396 65.396 64.509 0.887 RESID 74 (S): H 8.797 8.797 8.350 0.447 RESID 75 (K): N 121.891 121.891 127.178 -5.287 RESID 75 (K): HA 3.851 3.851 4.300 -0.449 RESID 75 (K): CA 59.624 59.624 59.730 -0.106 RESID 75 (K): CB 32.368 32.368 32.547 -0.179 RESID 75 (K): H 9.024 9.024 9.135 -0.111 RESID 76 (D): N 115.908 115.908 120.121 -4.213 RESID 76 (D): HA 4.423 4.423 4.390 0.033 RESID 76 (D): CA 57.362 57.362 57.810 -0.449 RESID 76 (D): CB 40.391 40.391 40.586 -0.195 RESID 76 (D): H 8.161 8.161 7.997 0.164 RESID 77 (L): N 121.705 121.705 120.938 0.767 RESID 77 (L): HA 4.180 4.180 4.156 0.024 RESID 77 (L): CA 57.818 57.818 57.769 0.049 RESID 77 (L): H 8.345 8.345 7.815 0.530 RESID 78 (Y): N 121.511 121.511 120.106 1.405 RESID 78 (Y): HA 3.789 3.789 3.997 -0.208 RESID 78 (Y): CA 62.857 62.857 60.854 2.003 RESID 78 (Y): CB 38.369 38.369 37.857 0.512 RESID 78 (Y): H 8.598 8.598 8.582 0.016 RESID 79 (D): N 117.189 117.189 119.797 -2.608 RESID 79 (D): HA 4.066 4.066 4.041 0.025 RESID 79 (D): CA 57.219 57.219 57.333 -0.114 RESID 79 (D): CB 40.003 40.003 40.669 -0.666 RESID 79 (D): H 9.106 9.106 8.598 0.508 RESID 80 (W): N 123.400 123.400 122.355 1.045 RESID 80 (W): HA 4.160 4.160 4.145 0.015 RESID 80 (W): CA 62.368 62.368 61.336 1.032 RESID 80 (W): CB 29.969 29.969 29.410 0.559 RESID 80 (W): H 7.931 7.931 8.073 -0.142 RESID 81 (L): N 119.674 119.674 118.620 1.054 RESID 81 (L): HA 3.971 3.971 2.613 1.358 RESID 81 (L): CA 58.294 58.294 57.651 0.643 RESID 81 (L): CB 41.818 41.818 41.488 0.330 RESID 81 (L): H 8.814 8.814 8.039 0.775 RESID 82 (I): N 118.746 118.746 118.825 -0.079 RESID 82 (I): HA 3.861 3.861 3.714 0.147 RESID 82 (I): CA 62.734 62.734 62.755 -0.021 RESID 82 (I): CB 36.236 36.236 36.389 -0.153 RESID 82 (I): H 7.886 7.886 7.588 0.298 RESID 83 (K): N 124.819 124.819 118.084 6.735 RESID 83 (K): HA 3.911 3.911 4.106 -0.195 RESID 83 (K): CA 59.643 59.643 56.845 2.798 RESID 83 (K): CB 32.027 32.027 32.649 -0.622 RESID 83 (K): H 8.224 8.224 7.609 0.615 RESID 84 (E): N 115.404 115.404 117.755 -2.351 RESID 84 (E): HA 3.841 3.841 4.294 -0.453 RESID 84 (E): CA 55.582 55.582 55.179 0.403 RESID 84 (E): CB 29.459 29.459 29.617 -0.158 RESID 84 (E): H 8.138 8.138 7.315 0.823 RESID 85 (K): N 111.563 111.563 119.057 -7.494 RESID 85 (K): HA 3.820 3.820 4.017 -0.197 RESID 85 (K): CA 57.890 57.890 57.247 0.643 RESID 85 (K): CB 28.005 28.005 30.215 -2.210 RESID 85 (K): H 7.719 7.719 7.823 -0.104 RESID 86 (Y): N 116.916 116.916 118.101 -1.185 RESID 86 (Y): HA 4.137 4.137 4.458 -0.321 RESID 86 (Y): CA 61.228 61.228 58.713 2.515 RESID 86 (Y): CB 39.535 39.535 40.511 -0.976 RESID 86 (Y): H 8.521 8.521 8.089 0.432 RESID 87 (A): N 113.715 113.715 118.724 -5.009 RESID 87 (A): HA 4.738 4.738 4.257 0.481 RESID 87 (A): CA 49.121 49.121 50.448 -1.327 RESID 87 (A): CB 23.295 23.295 21.319 1.976 RESID 87 (A): H 6.959 6.959 7.615 -0.656 RESID 88 (D): N 119.344 119.344 119.631 -0.287 RESID 88 (D): HA 4.544 4.544 4.895 -0.351 RESID 88 (D): CA 52.714 52.714 53.259 -0.545 RESID 88 (D): CB 41.845 41.845 41.789 0.056 RESID 88 (D): H 7.870 7.870 8.527 -0.657 RESID 89 (K): N 125.312 125.312 126.233 -0.921 RESID 89 (K): HA 3.834 3.834 4.042 -0.208 RESID 89 (K): CA 59.409 59.409 59.759 -0.350 RESID 89 (K): CB 32.848 32.848 32.564 0.284 RESID 89 (K): H 8.467 8.467 8.733 -0.267 RESID 90 (L): N 119.899 119.899 119.780 0.119 RESID 90 (L): HA 4.023 4.023 4.000 0.023 RESID 90 (L): CA 57.049 57.049 57.943 -0.894 RESID 90 (L): CB 41.099 41.099 41.638 -0.539 RESID 90 (L): H 8.076 8.076 7.947 0.129 RESID 91 (L): N 123.148 123.148 119.987 3.161 RESID 91 (L): HA 3.498 3.498 3.626 -0.128 RESID 91 (L): CA 56.971 56.971 57.732 -0.761 RESID 91 (L): CB 41.823 41.823 41.539 0.284 RESID 91 (L): H 7.120 7.120 7.434 -0.314 RESID 92 (I): N 116.780 116.780 118.387 -1.607 RESID 92 (I): HA 3.265 3.265 3.650 -0.385 RESID 92 (I): CA 65.178 65.178 65.260 -0.082 RESID 92 (I): CB 38.209 38.209 37.528 0.681 RESID 92 (I): H 7.384 7.384 8.019 -0.635 RESID 93 (A): N 117.061 117.061 122.493 -5.432 RESID 93 (A): HA 3.930 3.930 3.965 -0.035 RESID 93 (A): CA 54.839 54.839 55.465 -0.626 RESID 93 (A): CB 18.125 18.125 18.046 0.079 RESID 93 (A): H 7.437 7.437 8.409 -0.972 RESID 94 (K): N 116.036 116.036 118.664 -2.628 RESID 94 (K): HA 3.803 3.803 3.426 0.377 RESID 94 (K): CA 56.945 56.945 59.022 -2.077 RESID 94 (K): CB 31.047 31.047 31.613 -0.566 RESID 94 (K): H 7.012 7.012 7.757 -0.745 RESID 95 (W): N 118.700 118.700 116.370 2.330 RESID 95 (W): HA 4.814 4.814 4.444 0.370 RESID 95 (W): CA 57.136 57.136 59.214 -2.078 RESID 95 (W): CB 28.171 28.171 29.067 -0.896 RESID 95 (W): H 7.611 7.611 7.574 0.037 RESID 96 (R): N 113.031 113.031 115.705 -2.674 RESID 96 (R): HA 4.233 4.233 4.308 -0.075 RESID 96 (R): CA 56.234 56.234 57.742 -1.508 RESID 96 (R): CB 30.245 30.245 30.771 -0.526 RESID 96 (R): H 7.066 7.066 7.496 -0.430 RESID 97 (K): N 123.252 123.252 119.480 3.772 RESID 97 (K): HA 4.634 4.634 4.263 0.371 RESID 97 (K): CA 54.937 54.937 56.979 -2.042 RESID 97 (K): CB 34.166 34.166 32.845 1.321 RESID 97 (K): H 8.467 8.467 8.046 0.421 RESID 98 (T): N 119.993 119.993 114.834 5.159 RESID 98 (T): HA 4.224 4.224 4.408 -0.184 RESID 98 (T): CA 64.670 64.670 62.620 2.050 RESID 98 (T): CB 69.200 69.200 69.301 -0.101 RESID 98 (T): H 8.329 8.329 8.273 0.056 RESID 99 (G): N 116.645 116.645 113.756 2.889 RESID 99 (G): CA 45.047 45.047 44.703 0.344 RESID 99 (G): H 9.273 9.273 8.704 0.569 RESID 100 (Y): N 120.784 120.784 120.622 0.162 RESID 100 (Y): HA 4.704 4.704 4.743 -0.039 RESID 100 (Y): CA 57.697 57.697 56.278 1.419 RESID 100 (Y): CB 39.413 39.413 37.281 2.132 RESID 100 (Y): H 8.457 8.457 8.076 0.381 RESID 101 (E): N 119.482 119.482 122.216 -2.734 RESID 101 (E): HA 4.601 4.601 4.522 0.079 RESID 101 (E): CA 61.207 61.207 57.105 4.102 RESID 101 (E): CB 29.648 29.648 30.570 -0.922 RESID 101 (E): H 9.836 9.836 8.578 1.258 RESID 102 (K): N 115.179 115.179 120.847 -5.668 RESID 102 (K): HA 4.295 4.295 4.700 -0.405 RESID 102 (K): CA 54.207 54.207 55.524 -1.317 RESID 102 (K): CB 32.489 32.489 32.785 -0.296 RESID 102 (K): H 8.291 8.291 7.941 0.350 RESID 103 (L): N 119.637 119.637 117.746 1.891 RESID 103 (L): HA 4.385 4.385 5.090 -0.705 RESID 103 (L): CA 56.549 56.549 53.812 2.737 RESID 103 (L): CB 43.864 43.864 44.711 -0.847 RESID 103 (L): H 7.642 7.642 7.877 -0.235 RESID 104 (C): N 129.651 129.651 116.101 13.550 RESID 104 (C): HA 4.498 4.498 5.016 -0.518 RESID 104 (C): CA 58.076 58.076 58.447 -0.370 RESID 104 (C): CB 32.301 32.301 28.335 3.966 RESID 104 (C): H 8.638 8.638 8.804 -0.166 RESID 105 (C): N 120.206 120.206 118.389 1.817 RESID 105 (C): HA 4.806 4.806 4.859 -0.053 RESID 105 (C): CA 58.271 58.271 56.923 1.348 RESID 105 (C): CB 32.062 32.062 30.324 1.738 RESID 105 (C): H 8.158 8.158 7.968 0.190 RESID 106 (L): N 115.513 115.513 120.699 -5.186 RESID 106 (L): HA 4.054 4.054 4.286 -0.232 RESID 106 (L): CA 56.110 56.110 56.852 -0.742 RESID 106 (L): CB 41.227 41.227 42.269 -1.042 RESID 106 (L): H 8.466 8.466 8.374 0.092 RESID 107 (R): N 122.711 122.711 119.357 3.354 RESID 107 (R): HA 3.993 3.993 4.343 -0.350 RESID 107 (R): CA 58.311 58.311 56.267 2.044 RESID 107 (R): CB 28.965 28.965 29.591 -0.626 RESID 107 (R): H 8.131 8.131 8.225 -0.094 RESID 108 (C): N 119.055 119.055 118.025 1.030 RESID 108 (C): HA 4.101 4.101 4.725 -0.624 RESID 108 (C): CA 63.936 63.936 57.415 6.521 RESID 108 (C): CB 30.934 30.934 27.352 3.582 RESID 108 (C): H 8.010 8.010 7.902 0.108 RESID 109 (I): N 107.315 107.315 113.503 -6.188 RESID 109 (I): HA 4.684 4.684 4.488 0.196 RESID 109 (I): CA 60.483 60.483 60.952 -0.469 RESID 109 (I): CB 38.320 38.320 38.968 -0.648 RESID 109 (I): H 7.105 7.105 7.487 -0.382 RESID 110 (Q): N 122.468 122.468 121.343 1.125 RESID 110 (Q): HA 4.268 4.268 4.626 -0.358 RESID 110 (Q): CA 55.981 55.981 55.131 0.850 RESID 110 (Q): CB 29.656 29.656 31.244 -1.588 RESID 110 (Q): H 7.156 7.156 7.976 -0.820 RESID 111 (K): N 124.650 124.650 121.533 3.117 RESID 111 (K): HA 4.246 4.246 4.959 -0.713 RESID 111 (K): CA 56.546 56.546 54.539 2.006 RESID 111 (K): CB 32.846 32.846 35.056 -2.210 RESID 111 (K): H 8.522 8.522 8.408 0.114 RESID 112 (N): N 120.972 120.972 116.180 4.792 RESID 112 (N): HA 4.778 4.778 4.270 0.508 RESID 112 (N): CA 52.902 52.902 55.898 -2.996 RESID 112 (N): CB 39.328 39.328 37.597 1.731 RESID 112 (N): H 8.360 8.360 8.815 -0.455 RESID 113 (E): N 121.710 121.710 123.748 -2.038 RESID 113 (E): HA 4.248 4.248 4.567 -0.319 RESID 113 (E): CA 58.611 58.611 55.757 2.854 RESID 113 (E): CB 29.590 29.590 31.274 -1.684 RESID 113 (E): H 9.023 9.023 8.431 0.592 RESID 114 (T): N 112.186 112.186 115.893 -3.707 RESID 114 (T): HA 4.321 4.321 4.947 -0.626 RESID 114 (T): CA 63.161 63.161 60.371 2.790 RESID 114 (T): CB 69.481 69.481 70.600 -1.119 RESID 114 (T): H 8.112 8.112 8.194 -0.082 RESID 115 (N): N 119.112 119.112 117.761 1.351 RESID 115 (N): HA 4.829 4.829 4.755 0.074 RESID 115 (N): CA 53.110 53.110 53.456 -0.346 RESID 115 (N): CB 38.659 38.659 39.520 -0.861 RESID 115 (N): H 8.047 8.047 8.446 -0.399 RESID 116 (N): N 117.175 117.175 119.146 -1.971 RESID 116 (N): HA 4.615 4.615 4.825 -0.210 RESID 116 (N): CA 53.965 53.965 52.561 1.404 RESID 116 (N): CB 38.173 38.173 39.050 -0.877 RESID 116 (N): H 8.364 8.364 8.316 0.048 RESID 117 (G): N 107.294 107.294 111.656 -4.362 RESID 117 (G): CA 45.882 45.882 44.621 1.261 RESID 117 (G): H 8.264 8.264 8.484 -0.220 RESID 118 (S): N 115.475 115.475 115.216 0.259 RESID 118 (S): HA 4.586 4.586 4.657 -0.071 RESID 118 (S): CA 57.974 57.974 57.122 0.852 RESID 118 (S): CB 64.479 64.479 65.522 -1.043 RESID 118 (S): H 7.905 7.905 8.266 -0.361 RESID 119 (T): N 111.360 111.360 116.009 -4.649 RESID 119 (T): HA 4.450 4.450 4.328 0.122 RESID 119 (T): CA 61.215 61.215 62.527 -1.312 RESID 119 (T): CB 70.569 70.569 69.645 0.923 RESID 119 (T): H 8.044 8.044 8.086 -0.042 RESID 120 (C): N 122.708 122.708 120.879 1.829 RESID 120 (C): HA 4.255 4.255 4.612 -0.357 RESID 120 (C): CA 61.469 61.469 58.032 3.437 RESID 120 (C): CB 30.892 30.892 28.926 1.966 RESID 120 (C): H 8.045 8.045 8.498 -0.453 RESID 121 (I): N 132.463 132.463 124.018 8.445 RESID 121 (I): HA 4.025 4.025 3.806 0.219 RESID 121 (I): CA 63.353 63.353 63.240 0.113 RESID 121 (I): CB 38.222 38.222 37.551 0.671 RESID 121 (I): H 8.237 8.237 8.404 -0.167 RESID 122 (C): N 123.931 123.931 117.713 6.218 RESID 122 (C): HA 4.233 4.233 4.171 0.062 RESID 122 (C): CA 60.230 60.230 60.490 -0.260 RESID 122 (C): CB 30.602 30.602 25.985 4.617 RESID 122 (C): H 9.355 9.355 7.537 1.818 RESID 123 (R): N 119.561 119.561 121.280 -1.719 RESID 123 (R): HA 4.150 4.150 4.276 -0.126 RESID 123 (R): CA 53.177 53.177 58.220 -5.043 RESID 123 (R): CB 27.961 27.961 30.628 -2.667 RESID 123 (R): H 7.677 7.677 7.610 0.067 RESID 124 (V): N 122.794 122.794 121.087 1.707 RESID 124 (V): HA 4.081 4.081 4.108 -0.027 RESID 124 (V): CA 60.647 60.647 60.980 -0.333 RESID 124 (V): CB 32.857 32.857 31.805 1.052 RESID 124 (V): H 7.578 7.578 7.428 0.150 RESID 125 (P): HA 4.263 4.263 4.555 -0.292 RESID 125 (P): CA 63.268 63.268 62.628 0.640 RESID 125 (P): CB 32.379 32.379 32.828 -0.449 RESID 126 (R): N 128.350 128.350 119.323 9.027 RESID 126 (R): HA 3.912 3.912 4.125 -0.213 RESID 126 (R): CA 59.653 59.653 59.449 0.204 RESID 126 (R): CB 29.339 29.339 29.204 0.135 RESID 126 (R): H 9.534 9.534 8.798 0.736 RESID 127 (A): N 119.169 119.169 122.784 -3.615 RESID 127 (A): HA 4.192 4.192 4.027 0.166 RESID 127 (A): CA 55.227 55.227 55.487 -0.260 RESID 127 (A): CB 18.363 18.363 17.955 0.408 RESID 127 (A): H 9.263 9.263 8.517 0.746 RESID 128 (Q): N 117.345 117.345 118.286 -0.941 RESID 128 (Q): HA 4.209 4.209 4.131 0.078 RESID 128 (Q): CA 58.506 58.506 58.797 -0.291 RESID 128 (Q): CB 28.220 28.220 28.265 -0.045 RESID 128 (Q): H 7.448 7.448 8.346 -0.898 RESID 129 (L): N 120.561 120.561 120.571 -0.010 RESID 129 (L): HA 4.088 4.088 4.284 -0.196 RESID 129 (L): CA 57.952 57.952 57.732 0.220 RESID 129 (L): CB 41.817 41.817 41.969 -0.152 RESID 129 (L): H 7.622 7.622 7.667 -0.045 RESID 130 (E): N 119.122 119.122 118.867 0.255 RESID 130 (E): HA 3.956 3.956 3.898 0.058 RESID 130 (E): CA 59.353 59.353 59.858 -0.505 RESID 130 (E): CB 29.337 29.337 29.391 -0.054 RESID 130 (E): H 8.656 8.656 8.566 0.090 RESID 131 (E): N 121.469 121.469 119.133 2.336 RESID 131 (E): HA 4.163 4.163 4.012 0.151 RESID 131 (E): CA 59.288 59.288 59.688 -0.400 RESID 131 (E): CB 29.422 29.422 29.313 0.109 RESID 131 (E): H 7.922 7.922 7.866 0.056 RESID 132 (E): N 119.241 119.241 119.312 -0.071 RESID 132 (E): HA 3.998 3.998 3.973 0.025 RESID 132 (E): CA 59.327 59.327 59.299 0.028 RESID 132 (E): CB 29.421 29.421 29.270 0.151 RESID 132 (E): H 8.099 8.099 7.588 0.511 RESID 133 (A): N 121.302 121.302 121.788 -0.486 RESID 133 (A): HA 4.053 4.053 4.069 -0.016 RESID 133 (A): CA 54.973 54.973 55.079 -0.106 RESID 133 (A): CB 18.154 18.154 18.335 -0.181 RESID 133 (A): H 7.795 7.795 7.565 0.230 RESID 134 (R): N 118.757 118.757 118.780 -0.023 RESID 134 (R): HA 4.143 4.143 4.084 0.059 RESID 134 (R): CA 59.438 59.438 58.634 0.804 RESID 134 (R): CB 30.148 30.148 29.885 0.263 RESID 134 (R): H 8.145 8.145 7.943 0.202 RESID 135 (K): N 119.496 119.496 119.403 0.093 RESID 135 (K): HA 4.073 4.073 4.161 -0.088 RESID 135 (K): CA 59.327 59.327 58.760 0.567 RESID 135 (K): CB 32.539 32.539 32.583 -0.044 RESID 135 (K): H 8.036 8.036 7.836 0.200 RESID 136 (K): N 116.645 116.645 118.292 -1.647 RESID 136 (K): HA 4.362 4.362 4.387 -0.025 RESID 136 (K): CA 56.575 56.575 55.195 1.380 RESID 136 (K): CB 33.629 33.629 32.446 1.183 RESID 136 (K): H 7.682 7.682 7.631 0.051 RESID 137 (G): N 109.349 109.349 109.385 -0.036 RESID 137 (G): CA 46.358 46.358 46.287 0.071 RESID 137 (G): H 8.064 8.064 7.704 0.360 RESID 138 (T): N 112.870 112.870 113.629 -0.759 RESID 138 (T): HA 4.735 4.735 4.654 0.081 RESID 138 (T): CA 59.308 59.308 60.484 -1.176 RESID 138 (T): CB 70.755 70.755 70.695 0.060 RESID 138 (T): H 8.111 8.111 8.153 -0.042 RESID 139 (Q): N 118.177 118.177 119.872 -1.695 RESID 139 (Q): HA 4.609 4.609 4.675 -0.066 RESID 139 (Q): CA 54.435 54.435 54.957 -0.522 RESID 139 (Q): CB 30.777 30.777 30.978 -0.201 RESID 139 (Q): H 8.227 8.227 8.339 -0.112 RESID 140 (V): N 123.601 123.601 120.325 3.276 RESID 140 (V): HA 3.790 3.790 4.403 -0.613 RESID 140 (V): CA 63.934 63.934 61.748 2.186 RESID 140 (V): CB 32.154 32.154 33.353 -1.200 RESID 140 (V): H 8.839 8.839 8.034 0.805 RESID 141 (S): HA 4.524 4.524 4.521 0.003 RESID 141 (S): CA 57.841 57.841 58.111 -0.270 RESID 141 (S): CB 64.174 64.174 63.608 0.566 RESID 142 (F): N 123.726 123.726 124.916 -1.190 RESID 142 (F): HA 4.458 4.458 4.785 -0.327 RESID 142 (F): CA 58.673 58.673 57.829 0.844 RESID 142 (F): CB 40.055 40.055 41.371 -1.316 RESID 142 (F): H 7.534 7.534 8.170 -0.636 RESID 143 (H): N 126.548 126.548 119.256 7.292 RESID 143 (H): HA 4.336 4.336 4.357 -0.021 RESID 143 (H): CA 56.837 56.837 55.913 0.925 RESID 143 (H): CB 31.949 31.949 32.469 -0.520 RESID 143 (H): H 8.308 8.308 7.303 1.005 RESID 144 (Q): N 115.094 115.094 116.067 -0.973 RESID 144 (Q): HA 4.433 4.433 4.593 -0.160 RESID 144 (Q): CA 54.210 54.210 53.253 0.957 RESID 144 (Q): CB 32.925 32.925 31.918 1.007 RESID 144 (Q): H 7.203 7.203 6.984 0.219 RESID 145 (C): N 123.088 123.088 118.767 4.321 RESID 145 (C): HA 4.961 4.961 5.025 -0.064 RESID 145 (C): CA 57.978 57.978 56.997 0.981 RESID 145 (C): CB 33.555 33.555 30.040 3.515 RESID 145 (C): H 8.668 8.668 8.569 0.099 RESID 146 (V): N 113.265 113.265 121.440 -8.175 RESID 146 (V): HA 4.238 4.238 4.197 0.041 RESID 146 (V): CA 64.001 64.001 65.280 -1.279 RESID 146 (V): CB 32.157 32.157 32.190 -0.033 RESID 146 (V): H 8.198 8.198 8.513 -0.315 RESID 147 (H): N 120.556 120.556 118.266 2.290 RESID 147 (H): HA 4.604 4.604 4.390 0.214 RESID 147 (H): CA 58.708 58.708 58.648 0.060 RESID 147 (H): CB 32.204 32.204 29.353 2.851 RESID 147 (H): H 7.151 7.151 8.374 -1.223 RESID 148 (C): N 112.110 112.110 112.250 -0.140 RESID 148 (C): HA 4.889 4.889 4.714 0.175 RESID 148 (C): CA 57.952 57.952 55.712 2.240 RESID 148 (C): CB 32.956 32.956 30.211 2.745 RESID 148 (C): H 7.413 7.413 7.252 0.161 RESID 149 (G): N 112.797 112.797 108.246 4.551 RESID 149 (G): CA 45.327 45.327 44.344 0.983 RESID 149 (G): H 6.949 6.949 8.272 -1.323 RESID 150 (C): N 127.277 127.277 120.525 6.752 RESID 150 (C): HA 3.932 3.932 4.546 -0.614 RESID 150 (C): CA 61.362 61.362 57.301 4.061 RESID 150 (C): CB 30.632 30.632 29.881 0.751 RESID 150 (C): H 8.240 8.240 7.175 1.065 RESID 151 (R): N 125.476 125.476 127.322 -1.846 RESID 151 (R): HA 4.775 4.775 4.248 0.527 RESID 151 (R): CA 56.164 56.164 55.178 0.986 RESID 151 (R): CB 30.354 30.354 29.466 0.888 RESID 151 (R): H 8.492 8.492 8.672 -0.180 RESID 152 (G): N 117.275 117.275 108.365 8.910 RESID 152 (G): CA 45.523 45.523 45.460 0.063 RESID 152 (G): H 9.812 9.812 7.657 2.155 RESID 153 (C): N 126.187 126.187 119.047 7.140 RESID 153 (C): HA 4.842 4.842 4.807 0.035 RESID 153 (C): CA 57.130 57.130 55.888 1.242 RESID 153 (C): CB 31.368 31.368 27.869 3.499 RESID 153 (C): H 8.930 8.930 8.231 0.699 RESID 154 (A): N 125.869 125.869 126.171 -0.302 RESID 154 (A): HA 4.159 4.159 4.913 -0.754 RESID 154 (A): CA 53.187 53.187 51.755 1.432 RESID 154 (A): CB 18.937 18.937 21.561 -2.623 RESID 154 (A): H 8.616 8.616 8.304 0.312 RESID 155 (S): N 116.724 116.724 117.057 -0.333 RESID 155 (S): HA 4.283 4.283 4.492 -0.209 RESID 155 (S): CA 60.136 60.136 60.087 0.050 RESID 155 (S): CB 63.575 63.575 64.132 -0.557 RESID 155 (S): H 9.358 9.358 8.764 0.594 RESID 156 (T): N 111.893 111.893 116.412 -4.519 RESID 156 (T): HA 4.358 4.358 4.091 0.267 RESID 156 (T): CA 61.264 61.264 65.069 -3.805 RESID 156 (T): CB 69.999 69.999 68.958 1.041 RESID 156 (T): H 7.638 7.638 8.242 -0.604 N HA C CA CB H RESID 1 (S): 2.129 0.127 ----- -0.194 -0.954 0.094 RESID 2 (P): ----- -0.008 ----- 0.442 0.095 ----- RESID 3 (R): -2.177 -0.313 ----- 0.698 1.109 -0.166 RESID 4 (I): 4.212 -0.214 ----- -0.499 -1.449 0.192 RESID 5 (K): -1.186 -0.234 ----- -0.003 0.108 -0.063 RESID 6 (T): 2.407 -0.268 ----- 0.579 -0.566 -0.137 RESID 7 (R): 3.136 -0.203 ----- 0.665 -0.967 0.032 RESID 8 (R): 2.627 -0.165 ----- -0.132 0.219 0.107 RESID 9 (S): 3.427 -0.126 ----- -0.375 0.792 0.490 RESID 10 (K): 1.463 -0.191 ----- 0.657 -0.751 0.242 RESID 11 (P): ----- -0.153 ----- 0.258 -0.510 ----- RESID 12 (A): 1.382 -0.661 ----- 1.172 0.343 0.111 RESID 13 (P): ----- -0.247 ----- 0.169 0.343 ----- RESID 14 (D): -0.663 0.066 ----- -0.907 0.751 -0.434 RESID 15 (G): 5.239 ----- ----- -1.677 ----- 0.278 RESID 16 (F): 0.479 -0.174 ----- 1.348 0.543 -0.145 RESID 17 (E): -3.642 -0.056 ----- -0.219 -0.537 0.952 RESID 18 (K): -1.688 0.068 ----- -0.555 -0.230 -0.426 RESID 19 (I): -0.293 0.038 ----- 1.232 0.922 -0.578 RESID 20 (K): 2.095 -0.080 ----- 0.546 -0.529 0.309 RESID 21 (P): ----- -0.289 ----- 1.733 -0.707 ----- RESID 22 (T): -0.587 -0.208 ----- -0.275 0.605 -1.084 RESID 23 (L): 0.114 0.403 ----- 0.781 -1.261 0.476 RESID 24 (T): 4.349 0.048 ----- 1.165 0.601 1.559 RESID 25 (D): 1.092 0.069 ----- 0.875 0.056 -0.221 RESID 26 (F): -3.498 0.384 ----- 0.140 0.625 -0.098 RESID 27 (E): 1.304 0.079 ----- 0.567 0.403 0.087 RESID 28 (I): 1.436 -0.097 ----- 1.947 1.316 0.567 RESID 29 (Q): -1.147 0.120 ----- 0.712 1.303 0.602 RESID 30 (L): 0.907 0.035 ----- 0.097 0.401 -0.040 RESID 31 (R): 0.928 0.220 ----- -0.867 0.264 -0.180 RESID 32 (D): 0.423 0.106 ----- -0.629 -0.566 0.696 RESID 33 (A): -0.388 0.394 ----- -1.075 0.310 0.534 RESID 34 (Q): -2.397 0.134 ----- -2.031 1.032 -0.736 RESID 35 (K): 2.618 -0.196 ----- 0.292 -0.024 -0.490 RESID 36 (D): -0.450 0.197 ----- -2.279 0.898 -0.346 RESID 37 (K): 6.216 0.361 ----- -2.026 0.062 0.848 RESID 38 (S): 4.009 -0.162 ----- 1.104 0.272 0.817 RESID 39 (S): -0.775 -0.077 ----- 0.083 0.202 0.484 RESID 40 (K): -3.017 0.258 ----- -0.286 0.407 -0.106 RESID 41 (L): -1.317 -0.164 ----- -0.015 -0.072 -0.015 RESID 42 (A): -2.733 -0.192 ----- 0.278 0.074 -0.137 RESID 43 (A): 0.021 -0.241 ----- 1.344 -0.799 0.628 RESID 44 (K): -0.295 0.360 ----- -0.577 1.655 -0.257 RESID 45 (S): 1.430 0.007 ----- -0.266 -0.019 -0.004 RESID 46 (N): 0.471 0.162 ----- -1.132 -0.053 -0.012 RESID 47 (E): -0.178 0.114 ----- 0.229 0.176 -0.281 RESID 48 (Q): -0.018 0.224 ----- 0.009 0.234 0.536 RESID 49 (L): 0.222 0.210 ----- -0.089 -0.396 0.281 RESID 50 (W): 0.732 0.126 ----- 0.169 0.836 0.356 RESID 51 (E): 0.717 0.060 ----- 0.646 0.239 0.403 RESID 52 (I): -1.154 -0.053 ----- 0.261 0.370 0.207 RESID 53 (M): 1.503 0.393 ----- -0.383 0.066 0.617 RESID 54 (Q): 2.147 0.277 ----- 0.364 -0.988 0.362 RESID 55 (L): 2.704 0.107 ----- 0.669 0.916 0.223 RESID 56 (H): 0.599 0.106 ----- 0.647 0.964 0.619 RESID 57 (H): 1.603 -0.178 ----- 1.731 -1.359 0.401 RESID 58 (Q): -0.031 0.122 ----- -0.095 0.224 0.948 RESID 59 (R): 2.371 -0.252 ----- 1.686 ----- 0.601 RESID 60 (S): -0.315 0.330 ----- 3.299 0.555 -0.359 RESID 61 (R): 1.925 0.065 ----- -0.678 -1.128 0.965 RESID 62 (Y): 3.268 0.390 ----- -1.052 -0.200 0.415 RESID 63 (I): 0.717 -0.296 ----- 0.072 -0.266 -0.500 RESID 64 (Y): -0.761 0.299 ----- -0.788 1.327 -0.052 RESID 65 (T): 0.231 -0.366 ----- -0.169 -0.270 0.366 RESID 66 (L): 0.923 -0.465 ----- 0.491 2.169 0.610 RESID 67 (Y): -4.233 0.239 ----- -0.845 0.743 -0.557 RESID 68 (Y): -2.703 -0.455 ----- 1.185 -0.486 0.538 RESID 69 (K): -4.327 0.296 ----- -0.180 -0.926 -0.390 RESID 70 (R): -4.950 0.144 ----- -0.479 0.633 0.160 RESID 71 (K): -0.661 0.275 ----- -0.211 -1.278 -0.809 RESID 72 (A): -4.469 -0.014 ----- 0.232 1.428 0.935 RESID 73 (I): -12.841 ----- ----- ----- 3.643 -0.914 RESID 74 (S): -0.959 -0.220 ----- 0.566 0.887 0.447 RESID 75 (K): -5.287 -0.449 ----- -0.106 -0.179 -0.111 RESID 76 (D): -4.213 0.033 ----- -0.449 -0.195 0.164 RESID 77 (L): 0.767 0.024 ----- 0.049 ----- 0.530 RESID 78 (Y): 1.405 -0.208 ----- 2.003 0.512 0.016 RESID 79 (D): -2.608 0.025 ----- -0.114 -0.666 0.508 RESID 80 (W): 1.045 0.015 ----- 1.032 0.559 -0.142 RESID 81 (L): 1.054 1.358 ----- 0.643 0.330 0.775 RESID 82 (I): -0.079 0.147 ----- -0.021 -0.153 0.298 RESID 83 (K): 6.735 -0.195 ----- 2.798 -0.622 0.615 RESID 84 (E): -2.351 -0.453 ----- 0.403 -0.158 0.823 RESID 85 (K): -7.494 -0.197 ----- 0.643 -2.210 -0.104 RESID 86 (Y): -1.185 -0.321 ----- 2.515 -0.976 0.432 RESID 87 (A): -5.009 0.481 ----- -1.327 1.976 -0.656 RESID 88 (D): -0.287 -0.351 ----- -0.545 0.056 -0.657 RESID 89 (K): -0.921 -0.208 ----- -0.350 0.284 -0.267 RESID 90 (L): 0.119 0.023 ----- -0.894 -0.539 0.129 RESID 91 (L): 3.161 -0.128 ----- -0.761 0.284 -0.314 RESID 92 (I): -1.607 -0.385 ----- -0.082 0.681 -0.635 RESID 93 (A): -5.432 -0.035 ----- -0.626 0.079 -0.972 RESID 94 (K): -2.628 0.377 ----- -2.077 -0.566 -0.745 RESID 95 (W): 2.330 0.370 ----- -2.078 -0.896 0.037 RESID 96 (R): -2.674 -0.075 ----- -1.508 -0.526 -0.430 RESID 97 (K): 3.772 0.371 ----- -2.042 1.321 0.421 RESID 98 (T): 5.159 -0.184 ----- 2.050 -0.101 0.056 RESID 99 (G): 2.889 ----- ----- 0.344 ----- 0.569 RESID 100 (Y): 0.162 -0.039 ----- 1.419 2.132 0.381 RESID 101 (E): -2.734 0.079 ----- 4.102 -0.922 1.258 RESID 102 (K): -5.668 -0.405 ----- -1.317 -0.296 0.350 RESID 103 (L): 1.891 -0.705 ----- 2.737 -0.847 -0.235 RESID 104 (C): 13.550 -0.518 ----- -0.370 3.966 -0.166 RESID 105 (C): 1.817 -0.053 ----- 1.348 1.738 0.190 RESID 106 (L): -5.186 -0.232 ----- -0.742 -1.042 0.092 RESID 107 (R): 3.354 -0.350 ----- 2.044 -0.626 -0.094 RESID 108 (C): 1.030 -0.624 ----- 6.521 3.582 0.108 RESID 109 (I): -6.188 0.196 ----- -0.469 -0.648 -0.382 RESID 110 (Q): 1.125 -0.358 ----- 0.850 -1.588 -0.820 RESID 111 (K): 3.117 -0.713 ----- 2.006 -2.210 0.114 RESID 112 (N): 4.792 0.508 ----- -2.996 1.731 -0.455 RESID 113 (E): -2.038 -0.319 ----- 2.854 -1.684 0.592 RESID 114 (T): -3.707 -0.626 ----- 2.790 -1.119 -0.082 RESID 115 (N): 1.351 0.074 ----- -0.346 -0.861 -0.399 RESID 116 (N): -1.971 -0.210 ----- 1.404 -0.877 0.048 RESID 117 (G): -4.362 ----- ----- 1.261 ----- -0.220 RESID 118 (S): 0.259 -0.071 ----- 0.852 -1.043 -0.361 RESID 119 (T): -4.649 0.122 ----- -1.312 0.923 -0.042 RESID 120 (C): 1.829 -0.357 ----- 3.437 1.966 -0.453 RESID 121 (I): 8.445 0.219 ----- 0.113 0.671 -0.167 RESID 122 (C): 6.218 0.062 ----- -0.260 4.617 1.818 RESID 123 (R): -1.719 -0.126 ----- -5.043 -2.667 0.067 RESID 124 (V): 1.707 -0.027 ----- -0.333 1.052 0.150 RESID 125 (P): ----- -0.292 ----- 0.640 -0.449 ----- RESID 126 (R): 9.027 -0.213 ----- 0.204 0.135 0.736 RESID 127 (A): -3.615 0.166 ----- -0.260 0.408 0.746 RESID 128 (Q): -0.941 0.078 ----- -0.291 -0.045 -0.898 RESID 129 (L): -0.010 -0.196 ----- 0.220 -0.152 -0.045 RESID 130 (E): 0.255 0.058 ----- -0.505 -0.054 0.090 RESID 131 (E): 2.336 0.151 ----- -0.400 0.109 0.056 RESID 132 (E): -0.071 0.025 ----- 0.028 0.151 0.511 RESID 133 (A): -0.486 -0.016 ----- -0.106 -0.181 0.230 RESID 134 (R): -0.023 0.059 ----- 0.804 0.263 0.202 RESID 135 (K): 0.093 -0.088 ----- 0.567 -0.044 0.200 RESID 136 (K): -1.647 -0.025 ----- 1.380 1.183 0.051 RESID 137 (G): -0.036 ----- ----- 0.071 ----- 0.360 RESID 138 (T): -0.759 0.081 ----- -1.176 0.060 -0.042 RESID 139 (Q): -1.695 -0.066 ----- -0.522 -0.201 -0.112 RESID 140 (V): 3.276 -0.613 ----- 2.186 -1.200 0.805 RESID 141 (S): ----- 0.003 ----- -0.270 0.566 ----- RESID 142 (F): -1.190 -0.327 ----- 0.844 -1.316 -0.636 RESID 143 (H): 7.292 -0.021 ----- 0.925 -0.520 1.005 RESID 144 (Q): -0.973 -0.160 ----- 0.957 1.007 0.219 RESID 145 (C): 4.321 -0.064 ----- 0.981 3.515 0.099 RESID 146 (V): -8.175 0.041 ----- -1.279 -0.033 -0.315 RESID 147 (H): 2.290 0.214 ----- 0.060 2.851 -1.223 RESID 148 (C): -0.140 0.175 ----- 2.240 2.745 0.161 RESID 149 (G): 4.551 ----- ----- 0.983 ----- -1.323 RESID 150 (C): 6.752 -0.614 ----- 4.061 0.751 1.065 RESID 151 (R): -1.846 0.527 ----- 0.986 0.888 -0.180 RESID 152 (G): 8.910 ----- ----- 0.063 ----- 2.155 RESID 153 (C): 7.140 0.035 ----- 1.242 3.499 0.699 RESID 154 (A): -0.302 -0.754 ----- 1.432 -2.623 0.312 RESID 155 (S): -0.333 -0.209 ----- 0.050 -0.557 0.594 RESID 156 (T): -4.519 0.267 ----- -3.805 1.041 -0.604 DATA CS_STAT_INFO N RMS: 3.515 ppm Count: 150 Average Difference: -0.255 +/- 3.517 ppm DATA CS_STAT_INFO HA RMS: 0.338 ppm Count: 163 Average Difference: 0.035 +/- 0.338 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.428 ppm Count: 156 Average Difference: -0.268 +/- 1.407 ppm DATA CS_STAT_INFO CB RMS: 1.219 ppm Count: 148 Average Difference: -0.202 +/- 1.206 ppm DATA CS_STAT_INFO HN RMS: 0.564 ppm Count: 150 Average Difference: -0.114 +/- 0.554 ppm ############################################################################ For conformer 25: Atom Original Corrected SPARTA Difference RESID 0 (G): CA 43.750 43.750 44.422 -0.672 RESID 1 (S): N 117.201 117.201 116.387 0.814 RESID 1 (S): HA 4.809 4.809 4.554 0.255 RESID 1 (S): CA 56.525 56.525 57.010 -0.484 RESID 1 (S): CB 63.385 63.385 64.527 -1.142 RESID 1 (S): H 8.381 8.381 8.263 0.118 RESID 2 (P): HA 4.468 4.468 4.548 -0.080 RESID 2 (P): CA 63.292 63.292 62.674 0.618 RESID 2 (P): CB 32.174 32.174 32.389 -0.215 RESID 3 (R): N 121.649 121.649 120.190 1.459 RESID 3 (R): HA 4.324 4.324 4.689 -0.365 RESID 3 (R): CA 56.226 56.226 55.791 0.435 RESID 3 (R): CB 30.732 30.732 31.526 -0.794 RESID 3 (R): H 8.428 8.428 8.449 -0.021 RESID 4 (I): N 122.500 122.500 125.876 -3.376 RESID 4 (I): HA 4.181 4.181 4.292 -0.111 RESID 4 (I): CA 60.943 60.943 61.292 -0.349 RESID 4 (I): CB 38.751 38.751 38.055 0.696 RESID 4 (I): H 8.165 8.165 8.613 -0.448 RESID 5 (K): N 126.237 126.237 128.168 -1.931 RESID 5 (K): HA 4.402 4.402 4.617 -0.215 RESID 5 (K): CA 56.422 56.422 56.250 0.172 RESID 5 (K): CB 33.130 33.130 32.868 0.262 RESID 5 (K): H 8.500 8.500 8.687 -0.187 RESID 6 (T): N 116.495 116.495 118.731 -2.236 RESID 6 (T): HA 4.323 4.323 4.622 -0.299 RESID 6 (T): CA 61.918 61.918 62.432 -0.514 RESID 6 (T): CB 69.963 69.963 69.374 0.589 RESID 6 (T): H 8.194 8.194 8.433 -0.239 RESID 7 (R): N 124.128 124.128 122.031 2.097 RESID 7 (R): HA 4.396 4.396 4.565 -0.169 RESID 7 (R): CA 56.128 56.128 55.693 0.435 RESID 7 (R): CB 30.953 30.953 30.925 0.028 RESID 7 (R): H 8.458 8.458 8.125 0.333 RESID 8 (R): N 123.384 123.384 120.065 3.319 RESID 8 (R): HA 4.424 4.424 4.553 -0.129 RESID 8 (R): CA 56.011 56.011 55.414 0.597 RESID 8 (R): CB 31.058 31.058 31.622 -0.564 RESID 8 (R): H 8.526 8.526 7.884 0.642 RESID 9 (S): N 118.446 118.446 115.226 3.220 RESID 9 (S): HA 4.473 4.473 5.086 -0.613 RESID 9 (S): CA 58.568 58.568 57.750 0.818 RESID 9 (S): CB 63.986 63.986 65.805 -1.819 RESID 9 (S): H 8.450 8.450 8.221 0.229 RESID 10 (K): N 124.117 124.117 121.048 3.069 RESID 10 (K): HA 4.673 4.673 4.812 -0.139 RESID 10 (K): CA 54.412 54.412 54.303 0.108 RESID 10 (K): CB 32.693 32.693 33.055 -0.362 RESID 10 (K): H 8.426 8.426 8.504 -0.078 RESID 11 (P): HA 4.360 4.360 4.387 -0.027 RESID 11 (P): CA 62.861 62.861 62.349 0.512 RESID 11 (P): CB 32.106 32.106 32.275 -0.169 RESID 12 (A): N 124.420 124.420 122.756 1.664 RESID 12 (A): HA 2.889 2.889 3.056 -0.167 RESID 12 (A): CA 49.735 49.735 50.028 -0.293 RESID 12 (A): CB 18.066 18.066 16.958 1.108 RESID 12 (A): H 7.890 7.890 7.732 0.158 RESID 13 (P): HA 4.207 4.207 4.444 -0.237 RESID 13 (P): CA 62.111 62.111 61.746 0.365 RESID 13 (P): CB 32.582 32.582 32.378 0.204 RESID 14 (D): N 119.535 119.535 120.476 -0.941 RESID 14 (D): HA 4.379 4.379 4.295 0.084 RESID 14 (D): CA 56.427 56.427 56.705 -0.278 RESID 14 (D): CB 41.177 41.177 40.444 0.733 RESID 14 (D): H 8.206 8.206 8.765 -0.559 RESID 15 (G): N 113.273 113.273 108.086 5.187 RESID 15 (G): CA 45.146 45.146 46.772 -1.626 RESID 15 (G): H 8.723 8.723 8.398 0.325 RESID 16 (F): N 123.113 123.113 122.627 0.486 RESID 16 (F): HA 4.125 4.125 4.271 -0.146 RESID 16 (F): CA 60.715 60.715 59.489 1.226 RESID 16 (F): CB 39.639 39.639 39.095 0.544 RESID 16 (F): H 8.127 8.127 8.283 -0.156 RESID 17 (E): N 115.695 115.695 119.358 -3.663 RESID 17 (E): HA 3.768 3.768 3.794 -0.026 RESID 17 (E): CA 59.234 59.234 59.347 -0.113 RESID 17 (E): CB 28.495 28.495 29.329 -0.834 RESID 17 (E): H 9.088 9.088 8.179 0.909 RESID 18 (K): N 115.887 115.887 117.560 -1.673 RESID 18 (K): HA 4.165 4.165 4.067 0.098 RESID 18 (K): CA 58.249 58.249 58.958 -0.709 RESID 18 (K): CB 32.725 32.725 32.876 -0.151 RESID 18 (K): H 7.285 7.285 7.776 -0.491 RESID 19 (I): N 110.277 110.277 111.052 -0.775 RESID 19 (I): HA 4.722 4.722 4.674 0.048 RESID 19 (I): CA 61.093 61.093 59.808 1.285 RESID 19 (I): CB 39.139 39.139 38.099 1.040 RESID 19 (I): H 7.031 7.031 7.453 -0.422 RESID 20 (K): N 124.540 124.540 122.494 2.046 RESID 20 (K): HA 3.603 3.603 3.759 -0.156 RESID 20 (K): CA 60.917 60.917 60.083 0.834 RESID 20 (K): CB 30.210 30.210 30.733 -0.523 RESID 20 (K): H 7.666 7.666 7.422 0.244 RESID 21 (P): HA 4.292 4.292 4.526 -0.234 RESID 21 (P): CA 66.990 66.990 65.276 1.714 RESID 21 (P): CB 30.779 30.779 31.387 -0.608 RESID 22 (T): N 114.917 114.917 115.384 -0.467 RESID 22 (T): HA 3.866 3.866 4.023 -0.157 RESID 22 (T): CA 66.575 66.575 66.482 0.093 RESID 22 (T): CB 68.731 68.731 68.454 0.277 RESID 22 (T): H 7.331 7.331 8.341 -1.010 RESID 23 (L): N 120.152 120.152 120.425 -0.273 RESID 23 (L): HA 4.397 4.397 4.016 0.381 RESID 23 (L): CA 58.740 58.740 57.850 0.890 RESID 23 (L): CB 40.489 40.489 41.780 -1.291 RESID 23 (L): H 7.991 7.991 7.737 0.254 RESID 24 (T): N 119.365 119.365 115.961 3.404 RESID 24 (T): HA 4.095 4.095 3.932 0.163 RESID 24 (T): CA 66.834 66.834 67.162 -0.328 RESID 24 (T): CB 68.614 68.614 68.520 0.094 RESID 24 (T): H 9.175 9.175 7.594 1.581 RESID 25 (D): N 122.865 122.865 122.247 0.618 RESID 25 (D): HA 4.483 4.483 4.338 0.145 RESID 25 (D): CA 58.158 58.158 57.398 0.760 RESID 25 (D): CB 40.329 40.329 40.685 -0.357 RESID 25 (D): H 7.714 7.714 8.056 -0.342 RESID 26 (F): N 116.182 116.182 118.534 -2.352 RESID 26 (F): HA 4.457 4.457 4.127 0.330 RESID 26 (F): CA 62.531 62.531 61.700 0.831 RESID 26 (F): CB 39.468 39.468 38.827 0.641 RESID 26 (F): H 7.816 7.816 7.796 0.020 RESID 27 (E): N 120.107 120.107 119.653 0.454 RESID 27 (E): HA 4.113 4.113 3.996 0.117 RESID 27 (E): CA 59.852 59.852 59.757 0.095 RESID 27 (E): CB 29.692 29.692 29.321 0.371 RESID 27 (E): H 8.068 8.068 7.937 0.131 RESID 28 (I): N 121.494 121.494 119.940 1.554 RESID 28 (I): HA 3.718 3.718 3.718 0.000 RESID 28 (I): CA 65.002 65.002 64.998 0.004 RESID 28 (I): CB 38.023 38.023 37.981 0.042 RESID 28 (I): H 8.531 8.531 7.604 0.927 RESID 29 (Q): N 118.941 118.941 120.075 -1.134 RESID 29 (Q): HA 4.180 4.180 4.021 0.159 RESID 29 (Q): CA 59.507 59.507 58.996 0.511 RESID 29 (Q): CB 29.783 29.783 28.926 0.857 RESID 29 (Q): H 8.117 8.117 7.371 0.746 RESID 30 (L): N 121.724 121.724 120.906 0.818 RESID 30 (L): HA 4.032 4.032 4.027 0.005 RESID 30 (L): CA 58.333 58.333 58.179 0.154 RESID 30 (L): CB 42.339 42.339 41.966 0.373 RESID 30 (L): H 8.677 8.677 8.705 -0.028 RESID 31 (R): N 120.629 120.629 119.012 1.617 RESID 31 (R): HA 4.105 4.105 3.906 0.199 RESID 31 (R): CA 59.340 59.340 60.163 -0.823 RESID 31 (R): CB 30.044 30.044 29.688 0.356 RESID 31 (R): H 8.227 8.227 8.574 -0.347 RESID 32 (D): N 120.233 120.233 120.037 0.196 RESID 32 (D): HA 4.484 4.484 4.380 0.104 RESID 32 (D): CA 57.199 57.199 57.594 -0.395 RESID 32 (D): CB 40.202 40.202 40.618 -0.416 RESID 32 (D): H 8.407 8.407 7.639 0.768 RESID 33 (A): N 121.939 121.939 122.454 -0.515 RESID 33 (A): HA 4.321 4.321 3.874 0.447 RESID 33 (A): CA 54.207 54.207 55.211 -1.004 RESID 33 (A): CB 18.738 18.738 18.313 0.425 RESID 33 (A): H 8.057 8.057 7.458 0.599 RESID 34 (Q): N 114.736 114.736 116.649 -1.913 RESID 34 (Q): HA 4.248 4.248 4.052 0.196 RESID 34 (Q): CA 56.567 56.567 58.769 -2.202 RESID 34 (Q): CB 29.743 29.743 28.667 1.076 RESID 34 (Q): H 7.746 7.746 8.623 -0.877 RESID 35 (K): N 120.534 120.534 118.201 2.333 RESID 35 (K): HA 4.232 4.232 4.269 -0.037 RESID 35 (K): CA 57.427 57.427 58.039 -0.612 RESID 35 (K): CB 32.887 32.887 32.673 0.214 RESID 35 (K): H 7.570 7.570 8.009 -0.439 RESID 36 (D): N 120.943 120.943 120.693 0.250 RESID 36 (D): HA 4.595 4.595 4.359 0.236 RESID 36 (D): CA 54.983 54.983 56.604 -1.621 RESID 36 (D): CB 41.129 41.129 40.704 0.425 RESID 36 (D): H 8.375 8.375 8.399 -0.024 RESID 37 (K): N 122.598 122.598 118.190 4.408 RESID 37 (K): HA 4.365 4.365 3.948 0.417 RESID 37 (K): CA 56.725 56.725 58.574 -1.849 RESID 37 (K): CB 32.823 32.823 32.868 -0.045 RESID 37 (K): H 8.446 8.446 7.514 0.932 RESID 38 (S): N 115.849 115.849 111.861 3.988 RESID 38 (S): HA 4.423 4.423 4.155 0.268 RESID 38 (S): CA 59.193 59.193 58.324 0.869 RESID 38 (S): CB 63.744 63.744 63.402 0.342 RESID 38 (S): H 8.392 8.392 7.763 0.629 RESID 39 (S): N 117.258 117.258 115.968 1.290 RESID 39 (S): HA 4.445 4.445 4.659 -0.214 RESID 39 (S): CA 58.933 58.933 57.862 1.071 RESID 39 (S): CB 63.711 63.711 64.031 -0.320 RESID 39 (S): H 8.283 8.283 8.141 0.142 RESID 40 (K): N 122.427 122.427 121.327 1.100 RESID 40 (K): HA 4.321 4.321 4.077 0.244 RESID 40 (K): CA 56.847 56.847 57.267 -0.421 RESID 40 (K): CB 32.764 32.764 31.400 1.364 RESID 40 (K): H 8.263 8.263 8.601 -0.338 RESID 41 (L): N 121.281 121.281 120.544 0.737 RESID 41 (L): HA 4.308 4.308 4.371 -0.063 RESID 41 (L): CA 55.335 55.335 55.578 -0.243 RESID 41 (L): CB 42.212 42.212 43.318 -1.106 RESID 41 (L): H 8.068 8.068 7.763 0.305 RESID 42 (A): N 123.964 123.964 121.894 2.070 RESID 42 (A): HA 4.274 4.274 3.872 0.402 RESID 42 (A): CA 52.851 52.851 52.852 -0.001 RESID 42 (A): CB 19.135 19.135 17.671 1.464 RESID 42 (A): H 8.111 8.111 8.242 -0.131 RESID 43 (A): N 122.146 122.146 126.999 -4.853 RESID 43 (A): HA 4.297 4.297 4.274 0.023 RESID 43 (A): CA 52.727 52.727 52.013 0.714 RESID 43 (A): CB 19.318 19.318 20.239 -0.921 RESID 43 (A): H 8.101 8.101 8.183 -0.082 RESID 44 (K): N 119.454 119.454 121.612 -2.158 RESID 44 (K): HA 4.349 4.349 3.892 0.457 RESID 44 (K): CA 56.267 56.267 56.665 -0.398 RESID 44 (K): CB 32.825 32.825 31.612 1.213 RESID 44 (K): H 8.198 8.198 8.584 -0.386 RESID 45 (S): N 116.660 116.660 115.121 1.539 RESID 45 (S): HA 4.368 4.368 4.270 0.098 RESID 45 (S): CA 58.477 58.477 59.794 -1.317 RESID 45 (S): CB 64.063 64.063 63.532 0.531 RESID 45 (S): H 8.251 8.251 8.257 -0.006 RESID 46 (N): N 120.516 120.516 120.130 0.386 RESID 46 (N): HA 4.361 4.361 4.339 0.022 RESID 46 (N): CA 54.657 54.657 55.459 -0.802 RESID 46 (N): CB 37.649 37.649 38.192 -0.543 RESID 46 (N): H 8.498 8.498 8.459 0.039 RESID 47 (E): N 117.964 117.964 117.461 0.503 RESID 47 (E): HA 3.350 3.350 2.480 0.870 RESID 47 (E): CA 59.213 59.213 58.722 0.491 RESID 47 (E): CB 28.998 28.998 28.863 0.135 RESID 47 (E): H 8.016 8.016 8.199 -0.183 RESID 48 (Q): N 119.468 119.468 119.524 -0.056 RESID 48 (Q): HA 4.250 4.250 4.029 0.221 RESID 48 (Q): CA 58.529 58.529 58.551 -0.022 RESID 48 (Q): CB 28.902 28.902 28.296 0.606 RESID 48 (Q): H 7.892 7.892 7.530 0.362 RESID 49 (L): N 120.145 120.145 119.771 0.374 RESID 49 (L): HA 4.232 4.232 3.995 0.237 RESID 49 (L): CA 57.479 57.479 57.491 -0.012 RESID 49 (L): CB 41.391 41.391 41.493 -0.102 RESID 49 (L): H 7.699 7.699 7.528 0.171 RESID 50 (W): N 119.596 119.596 117.388 2.208 RESID 50 (W): HA 4.520 4.520 4.386 0.134 RESID 50 (W): CA 58.353 58.353 58.290 0.063 RESID 50 (W): CB 28.880 28.880 27.995 0.885 RESID 50 (W): H 8.385 8.385 7.619 0.766 RESID 51 (E): N 119.362 119.362 118.272 1.090 RESID 51 (E): HA 4.145 4.145 4.186 -0.041 RESID 51 (E): CA 60.035 60.035 59.590 0.445 RESID 51 (E): CB 29.675 29.675 29.037 0.638 RESID 51 (E): H 8.223 8.223 7.800 0.423 RESID 52 (I): N 119.018 119.018 119.175 -0.157 RESID 52 (I): HA 3.673 3.673 3.782 -0.109 RESID 52 (I): CA 65.511 65.511 65.000 0.511 RESID 52 (I): CB 38.532 38.532 37.836 0.696 RESID 52 (I): H 7.801 7.801 7.199 0.602 RESID 53 (M): N 118.133 118.133 118.259 -0.126 RESID 53 (M): HA 4.452 4.452 4.191 0.261 RESID 53 (M): CA 58.216 58.216 58.490 -0.274 RESID 53 (M): CB 31.838 31.838 32.389 -0.551 RESID 53 (M): H 8.411 8.411 8.226 0.185 RESID 54 (Q): N 120.855 120.855 119.463 1.392 RESID 54 (Q): HA 4.333 4.333 3.927 0.406 RESID 54 (Q): CA 59.004 59.004 58.608 0.396 RESID 54 (Q): CB 27.824 27.824 28.880 -1.056 RESID 54 (Q): H 8.860 8.860 7.819 1.041 RESID 55 (L): N 122.788 122.788 119.734 3.054 RESID 55 (L): HA 4.302 4.302 4.167 0.135 RESID 55 (L): CA 58.685 58.685 57.962 0.723 RESID 55 (L): CB 42.695 42.695 41.888 0.807 RESID 55 (L): H 8.298 8.298 8.003 0.295 RESID 56 (H): N 118.426 118.426 117.956 0.470 RESID 56 (H): HA 4.317 4.317 4.170 0.147 RESID 56 (H): CA 60.732 60.732 60.336 0.396 RESID 56 (H): CB 30.530 30.530 29.771 0.759 RESID 56 (H): H 8.416 8.416 7.812 0.604 RESID 57 (H): N 121.197 121.197 119.661 1.536 RESID 57 (H): HA 4.318 4.318 4.568 -0.250 RESID 57 (H): CA 60.739 60.739 59.032 1.707 RESID 57 (H): CB 28.726 28.726 30.142 -1.416 RESID 57 (H): H 8.608 8.608 8.331 0.277 RESID 58 (Q): N 118.739 118.739 118.808 -0.069 RESID 58 (Q): HA 4.202 4.202 4.079 0.123 RESID 58 (Q): CA 59.507 59.507 59.635 -0.128 RESID 58 (Q): CB 29.111 29.111 28.768 0.343 RESID 58 (Q): H 9.206 9.206 8.206 1.000 RESID 59 (R): N 122.498 122.498 119.418 3.080 RESID 59 (R): HA 3.437 3.437 3.866 -0.429 RESID 59 (R): CA 60.361 60.361 58.716 1.645 RESID 59 (R): H 8.623 8.623 8.073 0.550 RESID 60 (S): N 114.930 114.930 115.087 -0.157 RESID 60 (S): HA 4.515 4.515 4.291 0.224 RESID 60 (S): CA 64.832 64.832 61.639 3.193 RESID 60 (S): CB 63.583 63.583 63.160 0.423 RESID 60 (S): H 7.993 7.993 8.457 -0.464 RESID 61 (R): N 124.417 124.417 122.732 1.685 RESID 61 (R): HA 4.204 4.204 4.165 0.039 RESID 61 (R): CA 58.852 58.852 59.596 -0.744 RESID 61 (R): CB 29.077 29.077 30.252 -1.175 RESID 61 (R): H 9.569 9.569 8.658 0.911 RESID 62 (Y): N 124.484 124.484 120.841 3.643 RESID 62 (Y): HA 4.676 4.676 4.282 0.394 RESID 62 (Y): CA 61.006 61.006 62.047 -1.041 RESID 62 (Y): CB 38.392 38.392 38.743 -0.351 RESID 62 (Y): H 8.622 8.622 8.367 0.255 RESID 63 (I): N 119.789 119.789 119.120 0.669 RESID 63 (I): HA 3.492 3.492 3.804 -0.312 RESID 63 (I): CA 65.693 65.693 65.490 0.203 RESID 63 (I): CB 38.023 38.023 38.386 -0.363 RESID 63 (I): H 7.588 7.588 8.170 -0.582 RESID 64 (Y): N 120.485 120.485 120.277 0.208 RESID 64 (Y): HA 4.577 4.577 4.441 0.136 RESID 64 (Y): CA 61.759 61.759 61.240 0.519 RESID 64 (Y): CB 39.772 39.772 38.451 1.321 RESID 64 (Y): H 9.166 9.166 9.219 -0.053 RESID 65 (T): N 117.072 117.072 116.169 0.903 RESID 65 (T): HA 3.562 3.562 4.113 -0.551 RESID 65 (T): CA 67.016 67.016 66.163 0.853 RESID 65 (T): CB 68.711 68.711 69.364 -0.653 RESID 65 (T): H 8.987 8.987 8.148 0.839 RESID 66 (L): N 122.107 122.107 121.704 0.403 RESID 66 (L): HA 3.782 3.782 4.262 -0.480 RESID 66 (L): CA 58.476 58.476 58.093 0.383 RESID 66 (L): CB 43.183 43.183 40.935 2.248 RESID 66 (L): H 8.286 8.286 7.672 0.614 RESID 67 (Y): N 115.264 115.264 119.081 -3.817 RESID 67 (Y): HA 4.344 4.344 4.112 0.232 RESID 67 (Y): CA 60.830 60.830 61.621 -0.791 RESID 67 (Y): CB 40.376 40.376 39.370 1.006 RESID 67 (Y): H 7.983 7.983 8.234 -0.251 RESID 68 (Y): N 113.945 113.945 116.630 -2.685 RESID 68 (Y): HA 3.699 3.699 4.249 -0.550 RESID 68 (Y): CA 62.030 62.030 60.671 1.359 RESID 68 (Y): CB 38.046 38.046 38.696 -0.650 RESID 68 (Y): H 8.297 8.297 7.689 0.608 RESID 69 (K): N 114.346 114.346 118.464 -4.118 RESID 69 (K): HA 4.564 4.564 4.282 0.282 RESID 69 (K): CA 56.821 56.821 56.656 0.165 RESID 69 (K): CB 31.980 31.980 33.358 -1.378 RESID 69 (K): H 7.084 7.084 7.536 -0.452 RESID 70 (R): N 114.676 114.676 119.766 -5.090 RESID 70 (R): HA 4.251 4.251 4.112 0.139 RESID 70 (R): CA 56.314 56.314 56.953 -0.639 RESID 70 (R): CB 31.128 31.128 30.419 0.709 RESID 70 (R): H 8.178 8.178 7.951 0.227 RESID 71 (K): N 115.371 115.371 115.653 -0.282 RESID 71 (K): HA 4.036 4.036 3.778 0.258 RESID 71 (K): CA 57.121 57.121 57.297 -0.176 RESID 71 (K): CB 28.897 28.897 30.235 -1.338 RESID 71 (K): H 6.843 6.843 7.791 -0.948 RESID 72 (A): N 117.701 117.701 120.954 -3.253 RESID 72 (A): HA 4.395 4.395 4.452 -0.057 RESID 72 (A): CA 52.597 52.597 52.070 0.527 RESID 72 (A): CB 21.560 21.560 19.871 1.689 RESID 72 (A): H 8.560 8.560 7.621 0.939 RESID 73 (I): N 107.605 107.605 117.151 -9.546 RESID 73 (I): CB 42.724 42.724 41.661 1.063 RESID 73 (I): H 7.074 7.074 7.268 -0.194 RESID 74 (S): N 118.425 118.425 118.505 -0.080 RESID 74 (S): HA 4.484 4.484 4.881 -0.397 RESID 74 (S): CA 57.082 57.082 57.040 0.042 RESID 74 (S): CB 65.396 65.396 65.207 0.189 RESID 74 (S): H 8.797 8.797 8.384 0.413 RESID 75 (K): N 121.891 121.891 123.528 -1.637 RESID 75 (K): HA 3.851 3.851 4.185 -0.334 RESID 75 (K): CA 59.624 59.624 59.958 -0.334 RESID 75 (K): CB 32.368 32.368 32.413 -0.045 RESID 75 (K): H 9.024 9.024 9.170 -0.146 RESID 76 (D): N 115.908 115.908 118.636 -2.728 RESID 76 (D): HA 4.423 4.423 4.412 0.011 RESID 76 (D): CA 57.362 57.362 57.274 0.088 RESID 76 (D): CB 40.391 40.391 40.141 0.250 RESID 76 (D): H 8.161 8.161 8.555 -0.394 RESID 77 (L): N 121.705 121.705 121.454 0.251 RESID 77 (L): HA 4.180 4.180 4.133 0.047 RESID 77 (L): CA 57.818 57.818 57.797 0.021 RESID 77 (L): H 8.345 8.345 7.737 0.608 RESID 78 (Y): N 121.511 121.511 119.827 1.684 RESID 78 (Y): HA 3.789 3.789 3.994 -0.205 RESID 78 (Y): CA 62.857 62.857 60.689 2.168 RESID 78 (Y): CB 38.369 38.369 37.766 0.604 RESID 78 (Y): H 8.598 8.598 8.659 -0.061 RESID 79 (D): N 117.189 117.189 119.821 -2.632 RESID 79 (D): HA 4.066 4.066 4.057 0.009 RESID 79 (D): CA 57.219 57.219 57.250 -0.031 RESID 79 (D): CB 40.003 40.003 40.645 -0.642 RESID 79 (D): H 9.106 9.106 8.576 0.530 RESID 80 (W): N 123.400 123.400 121.879 1.521 RESID 80 (W): HA 4.160 4.160 4.133 0.027 RESID 80 (W): CA 62.368 62.368 62.022 0.346 RESID 80 (W): CB 29.969 29.969 29.360 0.609 RESID 80 (W): H 7.931 7.931 8.444 -0.513 RESID 81 (L): N 119.674 119.674 118.983 0.691 RESID 81 (L): HA 3.971 3.971 2.640 1.331 RESID 81 (L): CA 58.294 58.294 57.522 0.772 RESID 81 (L): CB 41.818 41.818 41.626 0.192 RESID 81 (L): H 8.814 8.814 7.991 0.823 RESID 82 (I): N 118.746 118.746 116.594 2.152 RESID 82 (I): HA 3.861 3.861 3.695 0.166 RESID 82 (I): CA 62.734 62.734 63.038 -0.304 RESID 82 (I): CB 36.236 36.236 36.648 -0.412 RESID 82 (I): H 7.886 7.886 7.463 0.423 RESID 83 (K): N 124.819 124.819 119.141 5.678 RESID 83 (K): HA 3.911 3.911 4.112 -0.201 RESID 83 (K): CA 59.643 59.643 57.924 1.719 RESID 83 (K): CB 32.027 32.027 32.948 -0.921 RESID 83 (K): H 8.224 8.224 7.676 0.548 RESID 84 (E): N 115.404 115.404 117.759 -2.355 RESID 84 (E): HA 3.841 3.841 4.310 -0.469 RESID 84 (E): CA 55.582 55.582 54.877 0.705 RESID 84 (E): CB 29.459 29.459 28.547 0.912 RESID 84 (E): H 8.138 8.138 7.262 0.876 RESID 85 (K): N 111.563 111.563 117.846 -6.283 RESID 85 (K): HA 3.820 3.820 3.980 -0.160 RESID 85 (K): CA 57.890 57.890 57.114 0.776 RESID 85 (K): CB 28.005 28.005 30.692 -2.687 RESID 85 (K): H 7.719 7.719 7.875 -0.156 RESID 86 (Y): N 116.916 116.916 119.522 -2.606 RESID 86 (Y): HA 4.137 4.137 4.372 -0.235 RESID 86 (Y): CA 61.228 61.228 58.885 2.343 RESID 86 (Y): CB 39.535 39.535 40.738 -1.203 RESID 86 (Y): H 8.521 8.521 7.889 0.632 RESID 87 (A): N 113.715 113.715 119.781 -6.066 RESID 87 (A): HA 4.738 4.738 4.321 0.417 RESID 87 (A): CA 49.121 49.121 50.832 -1.711 RESID 87 (A): CB 23.295 23.295 21.214 2.081 RESID 87 (A): H 6.959 6.959 7.600 -0.641 RESID 88 (D): N 119.344 119.344 119.634 -0.290 RESID 88 (D): HA 4.544 4.544 4.886 -0.342 RESID 88 (D): CA 52.714 52.714 53.168 -0.454 RESID 88 (D): CB 41.845 41.845 42.004 -0.159 RESID 88 (D): H 7.870 7.870 8.624 -0.754 RESID 89 (K): N 125.312 125.312 126.134 -0.822 RESID 89 (K): HA 3.834 3.834 4.069 -0.235 RESID 89 (K): CA 59.409 59.409 59.361 0.048 RESID 89 (K): CB 32.848 32.848 32.436 0.412 RESID 89 (K): H 8.467 8.467 8.763 -0.296 RESID 90 (L): N 119.899 119.899 119.938 -0.039 RESID 90 (L): HA 4.023 4.023 4.002 0.021 RESID 90 (L): CA 57.049 57.049 57.874 -0.825 RESID 90 (L): CB 41.099 41.099 41.710 -0.611 RESID 90 (L): H 8.076 8.076 7.898 0.178 RESID 91 (L): N 123.148 123.148 120.244 2.904 RESID 91 (L): HA 3.498 3.498 3.671 -0.173 RESID 91 (L): CA 56.971 56.971 57.708 -0.737 RESID 91 (L): CB 41.823 41.823 41.635 0.188 RESID 91 (L): H 7.120 7.120 7.379 -0.259 RESID 92 (I): N 116.780 116.780 118.548 -1.768 RESID 92 (I): HA 3.265 3.265 3.550 -0.285 RESID 92 (I): CA 65.178 65.178 65.083 0.095 RESID 92 (I): CB 38.209 38.209 37.473 0.736 RESID 92 (I): H 7.384 7.384 8.006 -0.622 RESID 93 (A): N 117.061 117.061 121.955 -4.894 RESID 93 (A): HA 3.930 3.930 4.024 -0.094 RESID 93 (A): CA 54.839 54.839 55.038 -0.199 RESID 93 (A): CB 18.125 18.125 18.138 -0.013 RESID 93 (A): H 7.437 7.437 8.194 -0.757 RESID 94 (K): N 116.036 116.036 119.250 -3.214 RESID 94 (K): HA 3.803 3.803 3.666 0.137 RESID 94 (K): CA 56.945 56.945 59.099 -2.154 RESID 94 (K): CB 31.047 31.047 31.751 -0.704 RESID 94 (K): H 7.012 7.012 7.532 -0.520 RESID 95 (W): N 118.700 118.700 117.091 1.609 RESID 95 (W): HA 4.814 4.814 4.521 0.293 RESID 95 (W): CA 57.136 57.136 59.987 -2.851 RESID 95 (W): CB 28.171 28.171 29.009 -0.838 RESID 95 (W): H 7.611 7.611 7.783 -0.172 RESID 96 (R): N 113.031 113.031 116.096 -3.065 RESID 96 (R): HA 4.233 4.233 4.440 -0.207 RESID 96 (R): CA 56.234 56.234 56.098 0.136 RESID 96 (R): CB 30.245 30.245 29.977 0.268 RESID 96 (R): H 7.066 7.066 7.357 -0.291 RESID 97 (K): N 123.252 123.252 119.722 3.530 RESID 97 (K): HA 4.634 4.634 4.631 0.003 RESID 97 (K): CA 54.937 54.937 54.677 0.260 RESID 97 (K): CB 34.166 34.166 34.053 0.113 RESID 97 (K): H 8.467 8.467 7.952 0.515 RESID 98 (T): N 119.993 119.993 115.126 4.867 RESID 98 (T): HA 4.224 4.224 4.487 -0.263 RESID 98 (T): CA 64.670 64.670 62.141 2.529 RESID 98 (T): CB 69.200 69.200 69.068 0.132 RESID 98 (T): H 8.329 8.329 8.267 0.062 RESID 99 (G): N 116.645 116.645 115.877 0.768 RESID 99 (G): CA 45.047 45.047 44.890 0.157 RESID 99 (G): H 9.273 9.273 8.759 0.514 RESID 100 (Y): N 120.784 120.784 122.193 -1.409 RESID 100 (Y): HA 4.704 4.704 4.603 0.101 RESID 100 (Y): CA 57.697 57.697 56.502 1.195 RESID 100 (Y): CB 39.413 39.413 36.160 3.253 RESID 100 (Y): H 8.457 8.457 8.081 0.376 RESID 101 (E): N 119.482 119.482 121.122 -1.640 RESID 101 (E): HA 4.601 4.601 4.301 0.300 RESID 101 (E): CA 61.207 61.207 58.561 2.646 RESID 101 (E): CB 29.648 29.648 30.258 -0.610 RESID 101 (E): H 9.836 9.836 7.877 1.959 RESID 102 (K): N 115.179 115.179 119.640 -4.461 RESID 102 (K): HA 4.295 4.295 4.673 -0.378 RESID 102 (K): CA 54.207 54.207 55.348 -1.141 RESID 102 (K): CB 32.489 32.489 32.870 -0.382 RESID 102 (K): H 8.291 8.291 8.042 0.249 RESID 103 (L): N 119.637 119.637 120.120 -0.483 RESID 103 (L): HA 4.385 4.385 5.029 -0.644 RESID 103 (L): CA 56.549 56.549 54.044 2.505 RESID 103 (L): CB 43.864 43.864 44.601 -0.737 RESID 103 (L): H 7.642 7.642 8.027 -0.385 RESID 104 (C): N 129.651 129.651 117.345 12.306 RESID 104 (C): HA 4.498 4.498 5.139 -0.641 RESID 104 (C): CA 58.076 58.076 58.432 -0.356 RESID 104 (C): CB 32.301 32.301 28.151 4.150 RESID 104 (C): H 8.638 8.638 8.918 -0.280 RESID 105 (C): N 120.206 120.206 118.020 2.186 RESID 105 (C): HA 4.806 4.806 4.874 -0.068 RESID 105 (C): CA 58.271 58.271 56.880 1.391 RESID 105 (C): CB 32.062 32.062 30.179 1.883 RESID 105 (C): H 8.158 8.158 7.915 0.243 RESID 106 (L): N 115.513 115.513 122.191 -6.678 RESID 106 (L): HA 4.054 4.054 4.210 -0.156 RESID 106 (L): CA 56.110 56.110 56.340 -0.230 RESID 106 (L): CB 41.227 41.227 42.448 -1.221 RESID 106 (L): H 8.466 8.466 8.398 0.068 RESID 107 (R): N 122.711 122.711 116.937 5.774 RESID 107 (R): HA 3.993 3.993 4.255 -0.262 RESID 107 (R): CA 58.311 58.311 56.351 1.960 RESID 107 (R): CB 28.965 28.965 28.950 0.015 RESID 107 (R): H 8.131 8.131 8.071 0.060 RESID 108 (C): N 119.055 119.055 117.925 1.130 RESID 108 (C): HA 4.101 4.101 4.718 -0.617 RESID 108 (C): CA 63.936 63.936 57.514 6.423 RESID 108 (C): CB 30.934 30.934 27.381 3.553 RESID 108 (C): H 8.010 8.010 7.895 0.115 RESID 109 (I): N 107.315 107.315 113.190 -5.875 RESID 109 (I): HA 4.684 4.684 4.434 0.250 RESID 109 (I): CA 60.483 60.483 60.881 -0.398 RESID 109 (I): CB 38.320 38.320 39.032 -0.712 RESID 109 (I): H 7.105 7.105 7.534 -0.429 RESID 110 (Q): N 122.468 122.468 121.263 1.205 RESID 110 (Q): HA 4.268 4.268 4.713 -0.445 RESID 110 (Q): CA 55.981 55.981 54.870 1.111 RESID 110 (Q): CB 29.656 29.656 31.681 -2.025 RESID 110 (Q): H 7.156 7.156 8.225 -1.069 RESID 111 (K): N 124.650 124.650 122.139 2.511 RESID 111 (K): HA 4.246 4.246 5.055 -0.809 RESID 111 (K): CA 56.546 56.546 54.942 1.604 RESID 111 (K): CB 32.846 32.846 35.342 -2.496 RESID 111 (K): H 8.522 8.522 8.484 0.038 RESID 112 (N): N 120.972 120.972 118.098 2.874 RESID 112 (N): HA 4.778 4.778 4.713 0.065 RESID 112 (N): CA 52.902 52.902 53.635 -0.733 RESID 112 (N): CB 39.328 39.328 39.867 -0.539 RESID 112 (N): H 8.360 8.360 8.737 -0.377 RESID 113 (E): N 121.710 121.710 119.503 2.207 RESID 113 (E): HA 4.248 4.248 4.712 -0.464 RESID 113 (E): CA 58.611 58.611 55.807 2.804 RESID 113 (E): CB 29.590 29.590 31.301 -1.711 RESID 113 (E): H 9.023 9.023 8.131 0.892 RESID 114 (T): N 112.186 112.186 112.192 -0.006 RESID 114 (T): HA 4.321 4.321 4.320 0.001 RESID 114 (T): CA 63.161 63.161 63.240 -0.079 RESID 114 (T): CB 69.481 69.481 69.233 0.248 RESID 114 (T): H 8.112 8.112 8.360 -0.248 RESID 115 (N): N 119.112 119.112 120.292 -1.180 RESID 115 (N): HA 4.829 4.829 4.772 0.057 RESID 115 (N): CA 53.110 53.110 52.904 0.206 RESID 115 (N): CB 38.659 38.659 39.686 -1.027 RESID 115 (N): H 8.047 8.047 8.032 0.015 RESID 116 (N): N 117.175 117.175 118.458 -1.283 RESID 116 (N): HA 4.615 4.615 4.520 0.095 RESID 116 (N): CA 53.965 53.965 53.521 0.444 RESID 116 (N): CB 38.173 38.173 37.901 0.272 RESID 116 (N): H 8.364 8.364 8.772 -0.408 RESID 117 (G): N 107.294 107.294 107.090 0.204 RESID 117 (G): CA 45.882 45.882 44.866 1.016 RESID 117 (G): H 8.264 8.264 8.326 -0.062 RESID 118 (S): N 115.475 115.475 115.234 0.241 RESID 118 (S): HA 4.586 4.586 4.626 -0.040 RESID 118 (S): CA 57.974 57.974 58.111 -0.137 RESID 118 (S): CB 64.479 64.479 63.940 0.539 RESID 118 (S): H 7.905 7.905 8.587 -0.682 RESID 119 (T): N 111.360 111.360 114.219 -2.859 RESID 119 (T): HA 4.450 4.450 4.698 -0.248 RESID 119 (T): CA 61.215 61.215 61.172 0.043 RESID 119 (T): CB 70.569 70.569 70.855 -0.286 RESID 119 (T): H 8.044 8.044 7.684 0.360 RESID 120 (C): N 122.708 122.708 120.581 2.127 RESID 120 (C): HA 4.255 4.255 4.779 -0.524 RESID 120 (C): CA 61.469 61.469 57.642 3.827 RESID 120 (C): CB 30.892 30.892 29.432 1.460 RESID 120 (C): H 8.045 8.045 8.516 -0.471 RESID 121 (I): N 132.463 132.463 123.821 8.642 RESID 121 (I): HA 4.025 4.025 3.860 0.165 RESID 121 (I): CA 63.353 63.353 63.025 0.328 RESID 121 (I): CB 38.222 38.222 37.729 0.493 RESID 121 (I): H 8.237 8.237 8.414 -0.177 RESID 122 (C): N 123.931 123.931 117.521 6.410 RESID 122 (C): HA 4.233 4.233 4.109 0.124 RESID 122 (C): CA 60.230 60.230 60.227 0.003 RESID 122 (C): CB 30.602 30.602 25.987 4.615 RESID 122 (C): H 9.355 9.355 7.584 1.771 RESID 123 (R): N 119.561 119.561 121.567 -2.006 RESID 123 (R): HA 4.150 4.150 4.272 -0.122 RESID 123 (R): CA 53.177 53.177 58.213 -5.036 RESID 123 (R): CB 27.961 27.961 30.662 -2.701 RESID 123 (R): H 7.677 7.677 7.518 0.159 RESID 124 (V): N 122.794 122.794 120.395 2.399 RESID 124 (V): HA 4.081 4.081 4.087 -0.006 RESID 124 (V): CA 60.647 60.647 60.738 -0.091 RESID 124 (V): CB 32.857 32.857 31.988 0.869 RESID 124 (V): H 7.578 7.578 7.506 0.072 RESID 125 (P): HA 4.263 4.263 4.542 -0.279 RESID 125 (P): CA 63.268 63.268 62.312 0.956 RESID 125 (P): CB 32.379 32.379 32.815 -0.436 RESID 126 (R): N 128.350 128.350 119.994 8.356 RESID 126 (R): HA 3.912 3.912 4.079 -0.167 RESID 126 (R): CA 59.653 59.653 58.862 0.791 RESID 126 (R): CB 29.339 29.339 29.784 -0.445 RESID 126 (R): H 9.534 9.534 8.982 0.552 RESID 127 (A): N 119.169 119.169 120.921 -1.752 RESID 127 (A): HA 4.192 4.192 4.078 0.114 RESID 127 (A): CA 55.227 55.227 55.020 0.207 RESID 127 (A): CB 18.363 18.363 17.989 0.374 RESID 127 (A): H 9.263 9.263 8.558 0.705 RESID 128 (Q): N 117.345 117.345 117.437 -0.092 RESID 128 (Q): HA 4.209 4.209 4.025 0.184 RESID 128 (Q): CA 58.506 58.506 58.723 -0.217 RESID 128 (Q): CB 28.220 28.220 28.142 0.078 RESID 128 (Q): H 7.448 7.448 8.158 -0.710 RESID 129 (L): N 120.561 120.561 120.866 -0.305 RESID 129 (L): HA 4.088 4.088 4.167 -0.079 RESID 129 (L): CA 57.952 57.952 57.913 0.039 RESID 129 (L): CB 41.817 41.817 42.039 -0.222 RESID 129 (L): H 7.622 7.622 7.559 0.063 RESID 130 (E): N 119.122 119.122 119.011 0.111 RESID 130 (E): HA 3.956 3.956 3.920 0.036 RESID 130 (E): CA 59.353 59.353 59.861 -0.508 RESID 130 (E): CB 29.337 29.337 29.343 -0.006 RESID 130 (E): H 8.656 8.656 8.449 0.207 RESID 131 (E): N 121.469 121.469 118.477 2.992 RESID 131 (E): HA 4.163 4.163 4.000 0.163 RESID 131 (E): CA 59.288 59.288 59.514 -0.226 RESID 131 (E): CB 29.422 29.422 29.417 0.005 RESID 131 (E): H 7.922 7.922 7.840 0.082 RESID 132 (E): N 119.241 119.241 119.735 -0.494 RESID 132 (E): HA 3.998 3.998 4.056 -0.058 RESID 132 (E): CA 59.327 59.327 59.368 -0.041 RESID 132 (E): CB 29.421 29.421 28.965 0.456 RESID 132 (E): H 8.099 8.099 7.657 0.443 RESID 133 (A): N 121.302 121.302 122.031 -0.729 RESID 133 (A): HA 4.053 4.053 4.079 -0.026 RESID 133 (A): CA 54.973 54.973 55.187 -0.214 RESID 133 (A): CB 18.154 18.154 18.340 -0.186 RESID 133 (A): H 7.795 7.795 7.596 0.199 RESID 134 (R): N 118.757 118.757 117.337 1.420 RESID 134 (R): HA 4.143 4.143 4.055 0.088 RESID 134 (R): CA 59.438 59.438 58.944 0.494 RESID 134 (R): CB 30.148 30.148 30.323 -0.175 RESID 134 (R): H 8.145 8.145 8.068 0.077 RESID 135 (K): N 119.496 119.496 117.654 1.842 RESID 135 (K): HA 4.073 4.073 4.251 -0.178 RESID 135 (K): CA 59.327 59.327 58.383 0.944 RESID 135 (K): CB 32.539 32.539 32.876 -0.337 RESID 135 (K): H 8.036 8.036 7.857 0.179 RESID 136 (K): N 116.645 116.645 117.344 -0.699 RESID 136 (K): HA 4.362 4.362 4.256 0.106 RESID 136 (K): CA 56.575 56.575 57.010 -0.435 RESID 136 (K): CB 33.629 33.629 33.188 0.441 RESID 136 (K): H 7.682 7.682 8.350 -0.668 RESID 137 (G): N 109.349 109.349 108.139 1.210 RESID 137 (G): CA 46.358 46.358 45.296 1.062 RESID 137 (G): H 8.064 8.064 8.112 -0.048 RESID 138 (T): N 112.870 112.870 113.742 -0.872 RESID 138 (T): HA 4.735 4.735 4.621 0.114 RESID 138 (T): CA 59.308 59.308 60.740 -1.432 RESID 138 (T): CB 70.755 70.755 70.621 0.134 RESID 138 (T): H 8.111 8.111 7.873 0.238 RESID 139 (Q): N 118.177 118.177 119.609 -1.432 RESID 139 (Q): HA 4.609 4.609 4.617 -0.008 RESID 139 (Q): CA 54.435 54.435 55.021 -0.586 RESID 139 (Q): CB 30.777 30.777 30.875 -0.098 RESID 139 (Q): H 8.227 8.227 8.478 -0.251 RESID 140 (V): N 123.601 123.601 121.827 1.774 RESID 140 (V): HA 3.790 3.790 4.461 -0.671 RESID 140 (V): CA 63.934 63.934 61.803 2.131 RESID 140 (V): CB 32.154 32.154 33.227 -1.073 RESID 140 (V): H 8.839 8.839 8.131 0.708 RESID 141 (S): HA 4.524 4.524 4.655 -0.131 RESID 141 (S): CA 57.841 57.841 58.267 -0.426 RESID 141 (S): CB 64.174 64.174 63.982 0.192 RESID 142 (F): N 123.726 123.726 125.950 -2.224 RESID 142 (F): HA 4.458 4.458 4.853 -0.395 RESID 142 (F): CA 58.673 58.673 57.830 0.843 RESID 142 (F): CB 40.055 40.055 40.781 -0.726 RESID 142 (F): H 7.534 7.534 8.281 -0.747 RESID 143 (H): N 126.548 126.548 119.462 7.086 RESID 143 (H): HA 4.336 4.336 4.401 -0.065 RESID 143 (H): CA 56.837 56.837 55.878 0.959 RESID 143 (H): CB 31.949 31.949 32.181 -0.232 RESID 143 (H): H 8.308 8.308 7.363 0.945 RESID 144 (Q): N 115.094 115.094 115.741 -0.647 RESID 144 (Q): HA 4.433 4.433 4.487 -0.054 RESID 144 (Q): CA 54.210 54.210 53.271 0.939 RESID 144 (Q): CB 32.925 32.925 32.113 0.812 RESID 144 (Q): H 7.203 7.203 7.025 0.178 RESID 145 (C): N 123.088 123.088 118.587 4.501 RESID 145 (C): HA 4.961 4.961 4.983 -0.022 RESID 145 (C): CA 57.978 57.978 57.015 0.963 RESID 145 (C): CB 33.555 33.555 29.969 3.586 RESID 145 (C): H 8.668 8.668 8.610 0.058 RESID 146 (V): N 113.265 113.265 121.342 -8.077 RESID 146 (V): HA 4.238 4.238 4.180 0.058 RESID 146 (V): CA 64.001 64.001 65.324 -1.323 RESID 146 (V): CB 32.157 32.157 32.173 -0.016 RESID 146 (V): H 8.198 8.198 8.477 -0.279 RESID 147 (H): N 120.556 120.556 117.376 3.180 RESID 147 (H): HA 4.604 4.604 4.376 0.228 RESID 147 (H): CA 58.708 58.708 58.585 0.123 RESID 147 (H): CB 32.204 32.204 29.496 2.708 RESID 147 (H): H 7.151 7.151 8.393 -1.242 RESID 148 (C): N 112.110 112.110 113.286 -1.176 RESID 148 (C): HA 4.889 4.889 4.578 0.311 RESID 148 (C): CA 57.952 57.952 55.645 2.307 RESID 148 (C): CB 32.956 32.956 30.133 2.823 RESID 148 (C): H 7.413 7.413 7.184 0.229 RESID 149 (G): N 112.797 112.797 108.262 4.535 RESID 149 (G): CA 45.327 45.327 44.481 0.846 RESID 149 (G): H 6.949 6.949 8.344 -1.395 RESID 150 (C): N 127.277 127.277 119.899 7.378 RESID 150 (C): HA 3.932 3.932 4.540 -0.608 RESID 150 (C): CA 61.362 61.362 57.116 4.246 RESID 150 (C): CB 30.632 30.632 29.686 0.947 RESID 150 (C): H 8.240 8.240 7.129 1.111 RESID 151 (R): N 125.476 125.476 126.505 -1.029 RESID 151 (R): HA 4.775 4.775 4.277 0.498 RESID 151 (R): CA 56.164 56.164 54.964 1.200 RESID 151 (R): CB 30.354 30.354 29.066 1.288 RESID 151 (R): H 8.492 8.492 8.598 -0.106 RESID 152 (G): N 117.275 117.275 108.365 8.910 RESID 152 (G): CA 45.523 45.523 45.380 0.142 RESID 152 (G): H 9.812 9.812 7.673 2.139 RESID 153 (C): N 126.187 126.187 119.092 7.095 RESID 153 (C): HA 4.842 4.842 4.784 0.058 RESID 153 (C): CA 57.130 57.130 55.837 1.293 RESID 153 (C): CB 31.368 31.368 27.678 3.690 RESID 153 (C): H 8.930 8.930 8.236 0.694 RESID 154 (A): N 125.869 125.869 126.127 -0.258 RESID 154 (A): HA 4.159 4.159 4.909 -0.750 RESID 154 (A): CA 53.187 53.187 51.590 1.597 RESID 154 (A): CB 18.937 18.937 21.614 -2.677 RESID 154 (A): H 8.616 8.616 8.281 0.335 RESID 155 (S): N 116.724 116.724 116.625 0.099 RESID 155 (S): HA 4.283 4.283 4.429 -0.146 RESID 155 (S): CA 60.136 60.136 60.868 -0.732 RESID 155 (S): CB 63.575 63.575 63.764 -0.189 RESID 155 (S): H 9.358 9.358 8.865 0.493 RESID 156 (T): N 111.893 111.893 116.020 -4.127 RESID 156 (T): HA 4.358 4.358 4.118 0.240 RESID 156 (T): CA 61.264 61.264 64.855 -3.591 RESID 156 (T): CB 69.999 69.999 68.947 1.052 RESID 156 (T): H 7.638 7.638 8.360 -0.722 N HA C CA CB H RESID 1 (S): 0.814 0.255 ----- -0.484 -1.142 0.118 RESID 2 (P): ----- -0.080 ----- 0.618 -0.215 ----- RESID 3 (R): 1.459 -0.365 ----- 0.435 -0.794 -0.021 RESID 4 (I): -3.376 -0.111 ----- -0.349 0.696 -0.448 RESID 5 (K): -1.931 -0.215 ----- 0.172 0.262 -0.187 RESID 6 (T): -2.236 -0.299 ----- -0.514 0.589 -0.239 RESID 7 (R): 2.097 -0.169 ----- 0.435 0.028 0.333 RESID 8 (R): 3.319 -0.129 ----- 0.597 -0.564 0.642 RESID 9 (S): 3.220 -0.613 ----- 0.818 -1.819 0.229 RESID 10 (K): 3.069 -0.139 ----- 0.108 -0.362 -0.078 RESID 11 (P): ----- -0.027 ----- 0.512 -0.169 ----- RESID 12 (A): 1.664 -0.167 ----- -0.293 1.108 0.158 RESID 13 (P): ----- -0.237 ----- 0.365 0.204 ----- RESID 14 (D): -0.941 0.084 ----- -0.278 0.733 -0.559 RESID 15 (G): 5.187 ----- ----- -1.626 ----- 0.325 RESID 16 (F): 0.486 -0.146 ----- 1.226 0.544 -0.156 RESID 17 (E): -3.663 -0.026 ----- -0.113 -0.834 0.909 RESID 18 (K): -1.673 0.098 ----- -0.709 -0.151 -0.491 RESID 19 (I): -0.775 0.048 ----- 1.285 1.040 -0.422 RESID 20 (K): 2.046 -0.156 ----- 0.834 -0.523 0.244 RESID 21 (P): ----- -0.234 ----- 1.714 -0.608 ----- RESID 22 (T): -0.467 -0.157 ----- 0.093 0.277 -1.010 RESID 23 (L): -0.273 0.381 ----- 0.890 -1.291 0.254 RESID 24 (T): 3.404 0.163 ----- -0.328 0.094 1.581 RESID 25 (D): 0.618 0.145 ----- 0.760 -0.357 -0.342 RESID 26 (F): -2.352 0.330 ----- 0.831 0.641 0.020 RESID 27 (E): 0.454 0.117 ----- 0.095 0.371 0.131 RESID 28 (I): 1.554 0.000 ----- 0.004 0.042 0.927 RESID 29 (Q): -1.134 0.159 ----- 0.511 0.857 0.746 RESID 30 (L): 0.818 0.005 ----- 0.154 0.373 -0.028 RESID 31 (R): 1.617 0.199 ----- -0.823 0.356 -0.347 RESID 32 (D): 0.196 0.104 ----- -0.395 -0.416 0.768 RESID 33 (A): -0.515 0.447 ----- -1.004 0.425 0.599 RESID 34 (Q): -1.913 0.196 ----- -2.202 1.076 -0.877 RESID 35 (K): 2.333 -0.037 ----- -0.612 0.214 -0.439 RESID 36 (D): 0.250 0.236 ----- -1.621 0.425 -0.024 RESID 37 (K): 4.408 0.417 ----- -1.849 -0.045 0.932 RESID 38 (S): 3.988 0.268 ----- 0.869 0.342 0.629 RESID 39 (S): 1.290 -0.214 ----- 1.071 -0.320 0.142 RESID 40 (K): 1.100 0.244 ----- -0.421 1.364 -0.338 RESID 41 (L): 0.737 -0.063 ----- -0.243 -1.106 0.305 RESID 42 (A): 2.070 0.402 ----- -0.001 1.464 -0.131 RESID 43 (A): -4.853 0.023 ----- 0.714 -0.921 -0.082 RESID 44 (K): -2.158 0.457 ----- -0.398 1.213 -0.386 RESID 45 (S): 1.539 0.098 ----- -1.317 0.531 -0.006 RESID 46 (N): 0.386 0.022 ----- -0.802 -0.543 0.039 RESID 47 (E): 0.503 0.870 ----- 0.491 0.135 -0.183 RESID 48 (Q): -0.056 0.221 ----- -0.022 0.606 0.362 RESID 49 (L): 0.374 0.237 ----- -0.012 -0.102 0.171 RESID 50 (W): 2.208 0.134 ----- 0.063 0.885 0.766 RESID 51 (E): 1.090 -0.041 ----- 0.445 0.638 0.423 RESID 52 (I): -0.157 -0.109 ----- 0.511 0.696 0.602 RESID 53 (M): -0.126 0.261 ----- -0.274 -0.551 0.185 RESID 54 (Q): 1.392 0.406 ----- 0.396 -1.056 1.041 RESID 55 (L): 3.054 0.135 ----- 0.723 0.807 0.295 RESID 56 (H): 0.470 0.147 ----- 0.396 0.759 0.604 RESID 57 (H): 1.536 -0.250 ----- 1.707 -1.416 0.277 RESID 58 (Q): -0.069 0.123 ----- -0.128 0.343 1.000 RESID 59 (R): 3.080 -0.429 ----- 1.645 ----- 0.550 RESID 60 (S): -0.157 0.224 ----- 3.193 0.423 -0.464 RESID 61 (R): 1.685 0.039 ----- -0.744 -1.175 0.911 RESID 62 (Y): 3.643 0.394 ----- -1.041 -0.351 0.255 RESID 63 (I): 0.669 -0.312 ----- 0.203 -0.363 -0.582 RESID 64 (Y): 0.208 0.136 ----- 0.519 1.321 -0.053 RESID 65 (T): 0.903 -0.551 ----- 0.853 -0.653 0.839 RESID 66 (L): 0.403 -0.480 ----- 0.383 2.248 0.614 RESID 67 (Y): -3.817 0.232 ----- -0.791 1.006 -0.251 RESID 68 (Y): -2.685 -0.550 ----- 1.359 -0.650 0.608 RESID 69 (K): -4.118 0.282 ----- 0.165 -1.378 -0.452 RESID 70 (R): -5.090 0.139 ----- -0.639 0.709 0.227 RESID 71 (K): -0.282 0.258 ----- -0.176 -1.338 -0.948 RESID 72 (A): -3.253 -0.057 ----- 0.527 1.689 0.939 RESID 73 (I): -9.546 ----- ----- ----- 1.063 -0.194 RESID 74 (S): -0.080 -0.397 ----- 0.042 0.189 0.413 RESID 75 (K): -1.637 -0.334 ----- -0.334 -0.045 -0.146 RESID 76 (D): -2.728 0.011 ----- 0.088 0.250 -0.394 RESID 77 (L): 0.251 0.047 ----- 0.021 ----- 0.608 RESID 78 (Y): 1.684 -0.205 ----- 2.168 0.604 -0.061 RESID 79 (D): -2.632 0.009 ----- -0.031 -0.642 0.530 RESID 80 (W): 1.521 0.027 ----- 0.346 0.609 -0.513 RESID 81 (L): 0.691 1.331 ----- 0.772 0.192 0.823 RESID 82 (I): 2.152 0.166 ----- -0.304 -0.412 0.423 RESID 83 (K): 5.678 -0.201 ----- 1.719 -0.921 0.548 RESID 84 (E): -2.355 -0.469 ----- 0.705 0.912 0.876 RESID 85 (K): -6.283 -0.160 ----- 0.776 -2.687 -0.156 RESID 86 (Y): -2.606 -0.235 ----- 2.343 -1.203 0.632 RESID 87 (A): -6.066 0.417 ----- -1.711 2.081 -0.641 RESID 88 (D): -0.290 -0.342 ----- -0.454 -0.159 -0.754 RESID 89 (K): -0.822 -0.235 ----- 0.048 0.412 -0.296 RESID 90 (L): -0.039 0.021 ----- -0.825 -0.611 0.178 RESID 91 (L): 2.904 -0.173 ----- -0.737 0.188 -0.259 RESID 92 (I): -1.768 -0.285 ----- 0.095 0.736 -0.622 RESID 93 (A): -4.894 -0.094 ----- -0.199 -0.013 -0.757 RESID 94 (K): -3.214 0.137 ----- -2.154 -0.704 -0.520 RESID 95 (W): 1.609 0.293 ----- -2.851 -0.838 -0.172 RESID 96 (R): -3.065 -0.207 ----- 0.136 0.268 -0.291 RESID 97 (K): 3.530 0.003 ----- 0.260 0.113 0.515 RESID 98 (T): 4.867 -0.263 ----- 2.529 0.132 0.062 RESID 99 (G): 0.768 ----- ----- 0.157 ----- 0.514 RESID 100 (Y): -1.409 0.101 ----- 1.195 3.253 0.376 RESID 101 (E): -1.640 0.300 ----- 2.646 -0.610 1.959 RESID 102 (K): -4.461 -0.378 ----- -1.141 -0.382 0.249 RESID 103 (L): -0.483 -0.644 ----- 2.505 -0.737 -0.385 RESID 104 (C): 12.306 -0.641 ----- -0.356 4.150 -0.280 RESID 105 (C): 2.186 -0.068 ----- 1.391 1.883 0.243 RESID 106 (L): -6.678 -0.156 ----- -0.230 -1.221 0.068 RESID 107 (R): 5.774 -0.262 ----- 1.960 0.015 0.060 RESID 108 (C): 1.130 -0.617 ----- 6.423 3.553 0.115 RESID 109 (I): -5.875 0.250 ----- -0.398 -0.712 -0.429 RESID 110 (Q): 1.205 -0.445 ----- 1.111 -2.025 -1.069 RESID 111 (K): 2.511 -0.809 ----- 1.604 -2.496 0.038 RESID 112 (N): 2.874 0.065 ----- -0.733 -0.539 -0.377 RESID 113 (E): 2.207 -0.464 ----- 2.804 -1.711 0.892 RESID 114 (T): -0.006 0.001 ----- -0.079 0.248 -0.248 RESID 115 (N): -1.180 0.057 ----- 0.206 -1.027 0.015 RESID 116 (N): -1.283 0.095 ----- 0.444 0.272 -0.408 RESID 117 (G): 0.204 ----- ----- 1.016 ----- -0.062 RESID 118 (S): 0.241 -0.040 ----- -0.137 0.539 -0.682 RESID 119 (T): -2.859 -0.248 ----- 0.043 -0.286 0.360 RESID 120 (C): 2.127 -0.524 ----- 3.827 1.460 -0.471 RESID 121 (I): 8.642 0.165 ----- 0.328 0.493 -0.177 RESID 122 (C): 6.410 0.124 ----- 0.003 4.615 1.771 RESID 123 (R): -2.006 -0.122 ----- -5.036 -2.701 0.159 RESID 124 (V): 2.399 -0.006 ----- -0.091 0.869 0.072 RESID 125 (P): ----- -0.279 ----- 0.956 -0.436 ----- RESID 126 (R): 8.356 -0.167 ----- 0.791 -0.445 0.552 RESID 127 (A): -1.752 0.114 ----- 0.207 0.374 0.705 RESID 128 (Q): -0.092 0.184 ----- -0.217 0.078 -0.710 RESID 129 (L): -0.305 -0.079 ----- 0.039 -0.222 0.063 RESID 130 (E): 0.111 0.036 ----- -0.508 -0.006 0.207 RESID 131 (E): 2.992 0.163 ----- -0.226 0.005 0.082 RESID 132 (E): -0.494 -0.058 ----- -0.041 0.456 0.443 RESID 133 (A): -0.729 -0.026 ----- -0.214 -0.186 0.199 RESID 134 (R): 1.420 0.088 ----- 0.494 -0.175 0.077 RESID 135 (K): 1.842 -0.178 ----- 0.944 -0.337 0.179 RESID 136 (K): -0.699 0.106 ----- -0.435 0.441 -0.668 RESID 137 (G): 1.210 ----- ----- 1.062 ----- -0.048 RESID 138 (T): -0.872 0.114 ----- -1.432 0.134 0.238 RESID 139 (Q): -1.432 -0.008 ----- -0.586 -0.098 -0.251 RESID 140 (V): 1.774 -0.671 ----- 2.131 -1.073 0.708 RESID 141 (S): ----- -0.131 ----- -0.426 0.192 ----- RESID 142 (F): -2.224 -0.395 ----- 0.843 -0.726 -0.747 RESID 143 (H): 7.086 -0.065 ----- 0.959 -0.232 0.945 RESID 144 (Q): -0.647 -0.054 ----- 0.939 0.812 0.178 RESID 145 (C): 4.501 -0.022 ----- 0.963 3.586 0.058 RESID 146 (V): -8.077 0.058 ----- -1.323 -0.016 -0.279 RESID 147 (H): 3.180 0.228 ----- 0.123 2.708 -1.242 RESID 148 (C): -1.176 0.311 ----- 2.307 2.823 0.229 RESID 149 (G): 4.535 ----- ----- 0.846 ----- -1.395 RESID 150 (C): 7.378 -0.608 ----- 4.246 0.947 1.111 RESID 151 (R): -1.029 0.498 ----- 1.200 1.288 -0.106 RESID 152 (G): 8.910 ----- ----- 0.142 ----- 2.139 RESID 153 (C): 7.095 0.058 ----- 1.293 3.690 0.694 RESID 154 (A): -0.258 -0.750 ----- 1.597 -2.677 0.335 RESID 155 (S): 0.099 -0.146 ----- -0.732 -0.189 0.493 RESID 156 (T): -4.127 0.240 ----- -3.591 1.052 -0.722 DATA CS_STAT_INFO N RMS: 3.270 ppm Count: 150 Average Difference: -0.399 +/- 3.257 ppm DATA CS_STAT_INFO HA RMS: 0.341 ppm Count: 163 Average Difference: 0.021 +/- 0.342 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.324 ppm Count: 156 Average Difference: -0.270 +/- 1.300 ppm DATA CS_STAT_INFO CB RMS: 1.216 ppm Count: 148 Average Difference: -0.166 +/- 1.209 ppm DATA CS_STAT_INFO HN RMS: 0.596 ppm Count: 150 Average Difference: -0.112 +/- 0.588 ppm ############################################################################ For conformer 26: Atom Original Corrected SPARTA Difference RESID 0 (G): CA 43.750 43.750 44.324 -0.574 RESID 1 (S): N 117.201 117.201 115.864 1.337 RESID 1 (S): HA 4.809 4.809 4.699 0.110 RESID 1 (S): CA 56.525 56.525 56.836 -0.311 RESID 1 (S): CB 63.385 63.385 64.259 -0.874 RESID 1 (S): H 8.381 8.381 8.303 0.078 RESID 2 (P): HA 4.468 4.468 4.508 -0.040 RESID 2 (P): CA 63.292 63.292 62.812 0.480 RESID 2 (P): CB 32.174 32.174 32.165 0.009 RESID 3 (R): N 121.649 121.649 124.568 -2.919 RESID 3 (R): HA 4.324 4.324 4.594 -0.270 RESID 3 (R): CA 56.226 56.226 55.851 0.375 RESID 3 (R): CB 30.732 30.732 30.226 0.506 RESID 3 (R): H 8.428 8.428 8.465 -0.037 RESID 4 (I): N 122.500 122.500 123.055 -0.555 RESID 4 (I): HA 4.181 4.181 4.318 -0.137 RESID 4 (I): CA 60.943 60.943 60.905 0.038 RESID 4 (I): CB 38.751 38.751 39.795 -1.044 RESID 4 (I): H 8.165 8.165 8.308 -0.143 RESID 5 (K): N 126.237 126.237 127.784 -1.547 RESID 5 (K): HA 4.402 4.402 4.652 -0.250 RESID 5 (K): CA 56.422 56.422 56.115 0.307 RESID 5 (K): CB 33.130 33.130 33.517 -0.387 RESID 5 (K): H 8.500 8.500 8.455 0.045 RESID 6 (T): N 116.495 116.495 115.466 1.029 RESID 6 (T): HA 4.323 4.323 4.500 -0.177 RESID 6 (T): CA 61.918 61.918 61.612 0.306 RESID 6 (T): CB 69.963 69.963 70.365 -0.402 RESID 6 (T): H 8.194 8.194 8.390 -0.196 RESID 7 (R): N 124.128 124.128 124.722 -0.594 RESID 7 (R): HA 4.396 4.396 4.521 -0.125 RESID 7 (R): CA 56.128 56.128 55.529 0.599 RESID 7 (R): CB 30.953 30.953 29.471 1.482 RESID 7 (R): H 8.458 8.458 8.586 -0.128 RESID 8 (R): N 123.384 123.384 122.462 0.922 RESID 8 (R): HA 4.424 4.424 4.695 -0.271 RESID 8 (R): CA 56.011 56.011 55.601 0.410 RESID 8 (R): CB 31.058 31.058 31.960 -0.902 RESID 8 (R): H 8.526 8.526 8.656 -0.130 RESID 9 (S): N 118.446 118.446 117.189 1.257 RESID 9 (S): HA 4.473 4.473 4.932 -0.459 RESID 9 (S): CA 58.568 58.568 57.791 0.777 RESID 9 (S): CB 63.986 63.986 64.694 -0.708 RESID 9 (S): H 8.450 8.450 8.307 0.143 RESID 10 (K): N 124.117 124.117 120.536 3.581 RESID 10 (K): HA 4.673 4.673 4.730 -0.057 RESID 10 (K): CA 54.412 54.412 54.830 -0.418 RESID 10 (K): CB 32.693 32.693 32.589 0.104 RESID 10 (K): H 8.426 8.426 8.444 -0.018 RESID 11 (P): HA 4.360 4.360 4.447 -0.087 RESID 11 (P): CA 62.861 62.861 62.690 0.171 RESID 11 (P): CB 32.106 32.106 32.567 -0.461 RESID 12 (A): N 124.420 124.420 123.031 1.389 RESID 12 (A): HA 2.889 2.889 3.335 -0.446 RESID 12 (A): CA 49.735 49.735 49.039 0.696 RESID 12 (A): CB 18.066 18.066 17.032 1.034 RESID 12 (A): H 7.890 7.890 7.705 0.185 RESID 13 (P): HA 4.207 4.207 4.469 -0.262 RESID 13 (P): CA 62.111 62.111 61.932 0.179 RESID 13 (P): CB 32.582 32.582 32.374 0.208 RESID 14 (D): N 119.535 119.535 120.342 -0.807 RESID 14 (D): HA 4.379 4.379 4.284 0.095 RESID 14 (D): CA 56.427 56.427 57.886 -1.459 RESID 14 (D): CB 41.177 41.177 40.580 0.597 RESID 14 (D): H 8.206 8.206 8.624 -0.418 RESID 15 (G): N 113.273 113.273 108.168 5.105 RESID 15 (G): CA 45.146 45.146 46.767 -1.621 RESID 15 (G): H 8.723 8.723 8.430 0.293 RESID 16 (F): N 123.113 123.113 122.600 0.513 RESID 16 (F): HA 4.125 4.125 4.256 -0.131 RESID 16 (F): CA 60.715 60.715 59.487 1.228 RESID 16 (F): CB 39.639 39.639 39.077 0.562 RESID 16 (F): H 8.127 8.127 8.254 -0.127 RESID 17 (E): N 115.695 115.695 119.393 -3.698 RESID 17 (E): HA 3.768 3.768 3.816 -0.048 RESID 17 (E): CA 59.234 59.234 59.394 -0.160 RESID 17 (E): CB 28.495 28.495 29.337 -0.842 RESID 17 (E): H 9.088 9.088 8.188 0.900 RESID 18 (K): N 115.887 115.887 117.269 -1.382 RESID 18 (K): HA 4.165 4.165 4.090 0.075 RESID 18 (K): CA 58.249 58.249 58.771 -0.522 RESID 18 (K): CB 32.725 32.725 32.834 -0.109 RESID 18 (K): H 7.285 7.285 7.836 -0.551 RESID 19 (I): N 110.277 110.277 110.326 -0.049 RESID 19 (I): HA 4.722 4.722 4.759 -0.037 RESID 19 (I): CA 61.093 61.093 59.704 1.389 RESID 19 (I): CB 39.139 39.139 37.932 1.206 RESID 19 (I): H 7.031 7.031 7.500 -0.469 RESID 20 (K): N 124.540 124.540 122.596 1.944 RESID 20 (K): HA 3.603 3.603 3.758 -0.155 RESID 20 (K): CA 60.917 60.917 59.794 1.123 RESID 20 (K): CB 30.210 30.210 30.427 -0.217 RESID 20 (K): H 7.666 7.666 7.485 0.181 RESID 21 (P): HA 4.292 4.292 4.554 -0.262 RESID 21 (P): CA 66.990 66.990 65.119 1.871 RESID 21 (P): CB 30.779 30.779 31.466 -0.687 RESID 22 (T): N 114.917 114.917 115.318 -0.401 RESID 22 (T): HA 3.866 3.866 4.054 -0.188 RESID 22 (T): CA 66.575 66.575 67.078 -0.503 RESID 22 (T): CB 68.731 68.731 68.345 0.386 RESID 22 (T): H 7.331 7.331 8.411 -1.080 RESID 23 (L): N 120.152 120.152 120.450 -0.298 RESID 23 (L): HA 4.397 4.397 4.124 0.273 RESID 23 (L): CA 58.740 58.740 57.755 0.985 RESID 23 (L): CB 40.489 40.489 42.020 -1.531 RESID 23 (L): H 7.991 7.991 7.587 0.404 RESID 24 (T): N 119.365 119.365 115.068 4.297 RESID 24 (T): HA 4.095 4.095 3.976 0.119 RESID 24 (T): CA 66.834 66.834 66.480 0.354 RESID 24 (T): CB 68.614 68.614 68.548 0.066 RESID 24 (T): H 9.175 9.175 7.448 1.727 RESID 25 (D): N 122.865 122.865 122.106 0.759 RESID 25 (D): HA 4.483 4.483 4.351 0.132 RESID 25 (D): CA 58.158 58.158 57.044 1.114 RESID 25 (D): CB 40.329 40.329 40.510 -0.181 RESID 25 (D): H 7.714 7.714 7.893 -0.179 RESID 26 (F): N 116.182 116.182 118.228 -2.046 RESID 26 (F): HA 4.457 4.457 4.163 0.294 RESID 26 (F): CA 62.531 62.531 61.718 0.812 RESID 26 (F): CB 39.468 39.468 39.013 0.455 RESID 26 (F): H 7.816 7.816 7.703 0.113 RESID 27 (E): N 120.107 120.107 119.016 1.091 RESID 27 (E): HA 4.113 4.113 4.001 0.112 RESID 27 (E): CA 59.852 59.852 59.641 0.211 RESID 27 (E): CB 29.692 29.692 29.466 0.226 RESID 27 (E): H 8.068 8.068 7.951 0.117 RESID 28 (I): N 121.494 121.494 120.010 1.484 RESID 28 (I): HA 3.718 3.718 3.703 0.015 RESID 28 (I): CA 65.002 65.002 65.078 -0.076 RESID 28 (I): CB 38.023 38.023 37.843 0.180 RESID 28 (I): H 8.531 8.531 7.557 0.974 RESID 29 (Q): N 118.941 118.941 120.095 -1.154 RESID 29 (Q): HA 4.180 4.180 4.052 0.128 RESID 29 (Q): CA 59.507 59.507 58.903 0.604 RESID 29 (Q): CB 29.783 29.783 28.670 1.113 RESID 29 (Q): H 8.117 8.117 7.482 0.635 RESID 30 (L): N 121.724 121.724 120.903 0.821 RESID 30 (L): HA 4.032 4.032 3.958 0.074 RESID 30 (L): CA 58.333 58.333 58.543 -0.210 RESID 30 (L): CB 42.339 42.339 41.923 0.416 RESID 30 (L): H 8.677 8.677 8.352 0.325 RESID 31 (R): N 120.629 120.629 119.819 0.810 RESID 31 (R): HA 4.105 4.105 4.151 -0.046 RESID 31 (R): CA 59.340 59.340 59.896 -0.556 RESID 31 (R): CB 30.044 30.044 29.827 0.217 RESID 31 (R): H 8.227 8.227 8.544 -0.317 RESID 32 (D): N 120.233 120.233 119.733 0.500 RESID 32 (D): HA 4.484 4.484 4.387 0.097 RESID 32 (D): CA 57.199 57.199 57.487 -0.288 RESID 32 (D): CB 40.202 40.202 40.495 -0.293 RESID 32 (D): H 8.407 8.407 7.656 0.751 RESID 33 (A): N 121.939 121.939 122.951 -1.012 RESID 33 (A): HA 4.321 4.321 3.852 0.469 RESID 33 (A): CA 54.207 54.207 55.273 -1.066 RESID 33 (A): CB 18.738 18.738 18.319 0.419 RESID 33 (A): H 8.057 8.057 7.617 0.440 RESID 34 (Q): N 114.736 114.736 117.551 -2.815 RESID 34 (Q): HA 4.248 4.248 3.941 0.307 RESID 34 (Q): CA 56.567 56.567 59.115 -2.548 RESID 34 (Q): CB 29.743 29.743 28.733 1.010 RESID 34 (Q): H 7.746 7.746 8.673 -0.927 RESID 35 (K): N 120.534 120.534 118.390 2.144 RESID 35 (K): HA 4.232 4.232 4.420 -0.188 RESID 35 (K): CA 57.427 57.427 58.022 -0.595 RESID 35 (K): CB 32.887 32.887 32.562 0.325 RESID 35 (K): H 7.570 7.570 7.818 -0.248 RESID 36 (D): N 120.943 120.943 120.385 0.558 RESID 36 (D): HA 4.595 4.595 4.351 0.244 RESID 36 (D): CA 54.983 54.983 57.736 -2.753 RESID 36 (D): CB 41.129 41.129 40.962 0.167 RESID 36 (D): H 8.375 8.375 8.696 -0.321 RESID 37 (K): N 122.598 122.598 118.452 4.146 RESID 37 (K): HA 4.365 4.365 4.152 0.213 RESID 37 (K): CA 56.725 56.725 58.578 -1.853 RESID 37 (K): CB 32.823 32.823 32.877 -0.054 RESID 37 (K): H 8.446 8.446 7.791 0.655 RESID 38 (S): N 115.849 115.849 114.088 1.761 RESID 38 (S): HA 4.423 4.423 4.354 0.069 RESID 38 (S): CA 59.193 59.193 60.547 -1.354 RESID 38 (S): CB 63.744 63.744 63.327 0.417 RESID 38 (S): H 8.392 8.392 7.665 0.727 RESID 39 (S): N 117.258 117.258 117.273 -0.015 RESID 39 (S): HA 4.445 4.445 4.327 0.118 RESID 39 (S): CA 58.933 58.933 61.152 -2.219 RESID 39 (S): CB 63.711 63.711 63.860 -0.149 RESID 39 (S): H 8.283 8.283 8.290 -0.007 RESID 40 (K): N 122.427 122.427 120.658 1.769 RESID 40 (K): HA 4.321 4.321 4.468 -0.147 RESID 40 (K): CA 56.847 56.847 55.194 1.653 RESID 40 (K): CB 32.764 32.764 34.017 -1.254 RESID 40 (K): H 8.263 8.263 7.540 0.723 RESID 41 (L): N 121.281 121.281 125.240 -3.959 RESID 41 (L): HA 4.308 4.308 4.623 -0.315 RESID 41 (L): CA 55.335 55.335 55.365 -0.030 RESID 41 (L): CB 42.212 42.212 42.122 0.090 RESID 41 (L): H 8.068 8.068 8.808 -0.740 RESID 42 (A): N 123.964 123.964 124.034 -0.070 RESID 42 (A): HA 4.274 4.274 4.599 -0.325 RESID 42 (A): CA 52.851 52.851 52.502 0.349 RESID 42 (A): CB 19.135 19.135 19.624 -0.489 RESID 42 (A): H 8.111 8.111 8.639 -0.528 RESID 43 (A): N 122.146 122.146 121.312 0.834 RESID 43 (A): HA 4.297 4.297 4.698 -0.401 RESID 43 (A): CA 52.727 52.727 51.599 1.128 RESID 43 (A): CB 19.318 19.318 20.034 -0.716 RESID 43 (A): H 8.101 8.101 7.641 0.460 RESID 44 (K): N 119.454 119.454 120.173 -0.719 RESID 44 (K): HA 4.349 4.349 3.910 0.439 RESID 44 (K): CA 56.267 56.267 56.668 -0.401 RESID 44 (K): CB 32.825 32.825 31.852 0.973 RESID 44 (K): H 8.198 8.198 8.677 -0.479 RESID 45 (S): N 116.660 116.660 113.474 3.186 RESID 45 (S): HA 4.368 4.368 4.401 -0.033 RESID 45 (S): CA 58.477 58.477 59.850 -1.373 RESID 45 (S): CB 64.063 64.063 64.538 -0.475 RESID 45 (S): H 8.251 8.251 8.240 0.011 RESID 46 (N): N 120.516 120.516 120.003 0.513 RESID 46 (N): HA 4.361 4.361 4.246 0.115 RESID 46 (N): CA 54.657 54.657 55.914 -1.257 RESID 46 (N): CB 37.649 37.649 37.726 -0.077 RESID 46 (N): H 8.498 8.498 8.577 -0.079 RESID 47 (E): N 117.964 117.964 117.258 0.706 RESID 47 (E): HA 3.350 3.350 2.889 0.461 RESID 47 (E): CA 59.213 59.213 59.163 0.050 RESID 47 (E): CB 28.998 28.998 28.812 0.186 RESID 47 (E): H 8.016 8.016 8.257 -0.241 RESID 48 (Q): N 119.468 119.468 119.294 0.174 RESID 48 (Q): HA 4.250 4.250 4.060 0.190 RESID 48 (Q): CA 58.529 58.529 58.315 0.214 RESID 48 (Q): CB 28.902 28.902 28.050 0.852 RESID 48 (Q): H 7.892 7.892 7.234 0.658 RESID 49 (L): N 120.145 120.145 120.001 0.144 RESID 49 (L): HA 4.232 4.232 3.988 0.244 RESID 49 (L): CA 57.479 57.479 57.634 -0.155 RESID 49 (L): CB 41.391 41.391 41.630 -0.239 RESID 49 (L): H 7.699 7.699 7.584 0.115 RESID 50 (W): N 119.596 119.596 117.859 1.737 RESID 50 (W): HA 4.520 4.520 4.384 0.136 RESID 50 (W): CA 58.353 58.353 58.642 -0.289 RESID 50 (W): CB 28.880 28.880 28.223 0.657 RESID 50 (W): H 8.385 8.385 8.000 0.385 RESID 51 (E): N 119.362 119.362 119.303 0.059 RESID 51 (E): HA 4.145 4.145 4.131 0.014 RESID 51 (E): CA 60.035 60.035 59.586 0.449 RESID 51 (E): CB 29.675 29.675 29.337 0.338 RESID 51 (E): H 8.223 8.223 7.862 0.361 RESID 52 (I): N 119.018 119.018 119.172 -0.154 RESID 52 (I): HA 3.673 3.673 3.728 -0.055 RESID 52 (I): CA 65.511 65.511 65.064 0.448 RESID 52 (I): CB 38.532 38.532 38.166 0.366 RESID 52 (I): H 7.801 7.801 7.274 0.527 RESID 53 (M): N 118.133 118.133 116.320 1.813 RESID 53 (M): HA 4.452 4.452 4.049 0.403 RESID 53 (M): CA 58.216 58.216 58.467 -0.251 RESID 53 (M): CB 31.838 31.838 31.576 0.262 RESID 53 (M): H 8.411 8.411 7.978 0.433 RESID 54 (Q): N 120.855 120.855 118.423 2.432 RESID 54 (Q): HA 4.333 4.333 4.063 0.270 RESID 54 (Q): CA 59.004 59.004 58.789 0.215 RESID 54 (Q): CB 27.824 27.824 28.627 -0.803 RESID 54 (Q): H 8.860 8.860 8.253 0.607 RESID 55 (L): N 122.788 122.788 119.322 3.466 RESID 55 (L): HA 4.302 4.302 4.409 -0.107 RESID 55 (L): CA 58.685 58.685 57.339 1.347 RESID 55 (L): CB 42.695 42.695 40.861 1.834 RESID 55 (L): H 8.298 8.298 7.896 0.402 RESID 56 (H): N 118.426 118.426 118.321 0.105 RESID 56 (H): HA 4.317 4.317 4.229 0.088 RESID 56 (H): CA 60.732 60.732 60.161 0.571 RESID 56 (H): CB 30.530 30.530 29.729 0.801 RESID 56 (H): H 8.416 8.416 7.826 0.590 RESID 57 (H): N 121.197 121.197 119.583 1.614 RESID 57 (H): HA 4.318 4.318 4.558 -0.240 RESID 57 (H): CA 60.739 60.739 58.790 1.949 RESID 57 (H): CB 28.726 28.726 30.209 -1.483 RESID 57 (H): H 8.608 8.608 8.027 0.581 RESID 58 (Q): N 118.739 118.739 118.715 0.024 RESID 58 (Q): HA 4.202 4.202 4.113 0.089 RESID 58 (Q): CA 59.507 59.507 59.438 0.069 RESID 58 (Q): CB 29.111 29.111 28.585 0.526 RESID 58 (Q): H 9.206 9.206 8.149 1.057 RESID 59 (R): N 122.498 122.498 119.262 3.236 RESID 59 (R): HA 3.437 3.437 3.792 -0.355 RESID 59 (R): CA 60.361 60.361 58.500 1.861 RESID 59 (R): H 8.623 8.623 8.468 0.155 RESID 60 (S): N 114.930 114.930 115.402 -0.472 RESID 60 (S): HA 4.515 4.515 4.287 0.228 RESID 60 (S): CA 64.832 64.832 62.039 2.793 RESID 60 (S): CB 63.583 63.583 62.864 0.719 RESID 60 (S): H 7.993 7.993 8.377 -0.384 RESID 61 (R): N 124.417 124.417 122.462 1.955 RESID 61 (R): HA 4.204 4.204 4.013 0.191 RESID 61 (R): CA 58.852 58.852 59.759 -0.907 RESID 61 (R): CB 29.077 29.077 30.240 -1.163 RESID 61 (R): H 9.569 9.569 8.562 1.007 RESID 62 (Y): N 124.484 124.484 121.142 3.342 RESID 62 (Y): HA 4.676 4.676 4.293 0.383 RESID 62 (Y): CA 61.006 61.006 61.998 -0.992 RESID 62 (Y): CB 38.392 38.392 38.687 -0.295 RESID 62 (Y): H 8.622 8.622 8.309 0.313 RESID 63 (I): N 119.789 119.789 119.048 0.741 RESID 63 (I): HA 3.492 3.492 3.771 -0.279 RESID 63 (I): CA 65.693 65.693 65.622 0.071 RESID 63 (I): CB 38.023 38.023 38.208 -0.185 RESID 63 (I): H 7.588 7.588 8.242 -0.654 RESID 64 (Y): N 120.485 120.485 121.236 -0.751 RESID 64 (Y): HA 4.577 4.577 4.262 0.315 RESID 64 (Y): CA 61.759 61.759 62.549 -0.790 RESID 64 (Y): CB 39.772 39.772 38.745 1.027 RESID 64 (Y): H 9.166 9.166 9.210 -0.044 RESID 65 (T): N 117.072 117.072 117.097 -0.025 RESID 65 (T): HA 3.562 3.562 4.025 -0.463 RESID 65 (T): CA 67.016 67.016 67.660 -0.644 RESID 65 (T): CB 68.711 68.711 68.864 -0.153 RESID 65 (T): H 8.987 8.987 8.932 0.055 RESID 66 (L): N 122.107 122.107 120.555 1.552 RESID 66 (L): HA 3.782 3.782 4.267 -0.485 RESID 66 (L): CA 58.476 58.476 58.180 0.296 RESID 66 (L): CB 43.183 43.183 40.899 2.284 RESID 66 (L): H 8.286 8.286 7.725 0.561 RESID 67 (Y): N 115.264 115.264 119.359 -4.095 RESID 67 (Y): HA 4.344 4.344 4.079 0.265 RESID 67 (Y): CA 60.830 60.830 61.324 -0.494 RESID 67 (Y): CB 40.376 40.376 39.601 0.775 RESID 67 (Y): H 7.983 7.983 8.255 -0.272 RESID 68 (Y): N 113.945 113.945 116.377 -2.432 RESID 68 (Y): HA 3.699 3.699 4.224 -0.525 RESID 68 (Y): CA 62.030 62.030 59.746 2.284 RESID 68 (Y): CB 38.046 38.046 38.224 -0.178 RESID 68 (Y): H 8.297 8.297 8.267 0.030 RESID 69 (K): N 114.346 114.346 118.229 -3.883 RESID 69 (K): HA 4.564 4.564 4.421 0.143 RESID 69 (K): CA 56.821 56.821 56.697 0.124 RESID 69 (K): CB 31.980 31.980 33.698 -1.718 RESID 69 (K): H 7.084 7.084 7.571 -0.487 RESID 70 (R): N 114.676 114.676 120.007 -5.331 RESID 70 (R): HA 4.251 4.251 4.141 0.110 RESID 70 (R): CA 56.314 56.314 57.449 -1.135 RESID 70 (R): CB 31.128 31.128 30.736 0.392 RESID 70 (R): H 8.178 8.178 8.243 -0.065 RESID 71 (K): N 115.371 115.371 115.090 0.281 RESID 71 (K): HA 4.036 4.036 3.808 0.228 RESID 71 (K): CA 57.121 57.121 57.050 0.071 RESID 71 (K): CB 28.897 28.897 30.489 -1.592 RESID 71 (K): H 6.843 6.843 7.850 -1.007 RESID 72 (A): N 117.701 117.701 121.386 -3.685 RESID 72 (A): HA 4.395 4.395 4.438 -0.043 RESID 72 (A): CA 52.597 52.597 51.739 0.858 RESID 72 (A): CB 21.560 21.560 19.821 1.739 RESID 72 (A): H 8.560 8.560 7.670 0.890 RESID 73 (I): N 107.605 107.605 117.374 -9.769 RESID 73 (I): CB 42.724 42.724 40.925 1.799 RESID 73 (I): H 7.074 7.074 7.501 -0.427 RESID 74 (S): N 118.425 118.425 117.664 0.761 RESID 74 (S): HA 4.484 4.484 4.900 -0.416 RESID 74 (S): CA 57.082 57.082 56.784 0.298 RESID 74 (S): CB 65.396 65.396 64.951 0.445 RESID 74 (S): H 8.797 8.797 8.494 0.303 RESID 75 (K): N 121.891 121.891 125.252 -3.361 RESID 75 (K): HA 3.851 3.851 4.202 -0.351 RESID 75 (K): CA 59.624 59.624 59.949 -0.325 RESID 75 (K): CB 32.368 32.368 32.435 -0.067 RESID 75 (K): H 9.024 9.024 9.126 -0.102 RESID 76 (D): N 115.908 115.908 118.575 -2.667 RESID 76 (D): HA 4.423 4.423 4.394 0.029 RESID 76 (D): CA 57.362 57.362 57.587 -0.226 RESID 76 (D): CB 40.391 40.391 40.436 -0.045 RESID 76 (D): H 8.161 8.161 8.510 -0.349 RESID 77 (L): N 121.705 121.705 121.463 0.242 RESID 77 (L): HA 4.180 4.180 4.108 0.072 RESID 77 (L): CA 57.818 57.818 57.868 -0.050 RESID 77 (L): H 8.345 8.345 7.769 0.576 RESID 78 (Y): N 121.511 121.511 119.680 1.831 RESID 78 (Y): HA 3.789 3.789 3.984 -0.195 RESID 78 (Y): CA 62.857 62.857 60.620 2.237 RESID 78 (Y): CB 38.369 38.369 37.715 0.654 RESID 78 (Y): H 8.598 8.598 8.448 0.150 RESID 79 (D): N 117.189 117.189 119.797 -2.608 RESID 79 (D): HA 4.066 4.066 4.004 0.062 RESID 79 (D): CA 57.219 57.219 56.838 0.381 RESID 79 (D): CB 40.003 40.003 40.506 -0.503 RESID 79 (D): H 9.106 9.106 8.527 0.579 RESID 80 (W): N 123.400 123.400 122.354 1.046 RESID 80 (W): HA 4.160 4.160 4.151 0.009 RESID 80 (W): CA 62.368 62.368 61.447 0.921 RESID 80 (W): CB 29.969 29.969 29.416 0.553 RESID 80 (W): H 7.931 7.931 8.287 -0.356 RESID 81 (L): N 119.674 119.674 118.266 1.408 RESID 81 (L): HA 3.971 3.971 2.772 1.199 RESID 81 (L): CA 58.294 58.294 57.458 0.836 RESID 81 (L): CB 41.818 41.818 41.485 0.333 RESID 81 (L): H 8.814 8.814 7.804 1.010 RESID 82 (I): N 118.746 118.746 117.873 0.873 RESID 82 (I): HA 3.861 3.861 3.726 0.135 RESID 82 (I): CA 62.734 62.734 62.968 -0.234 RESID 82 (I): CB 36.236 36.236 36.595 -0.359 RESID 82 (I): H 7.886 7.886 7.535 0.351 RESID 83 (K): N 124.819 124.819 119.628 5.191 RESID 83 (K): HA 3.911 3.911 4.090 -0.179 RESID 83 (K): CA 59.643 59.643 57.839 1.804 RESID 83 (K): CB 32.027 32.027 32.616 -0.589 RESID 83 (K): H 8.224 8.224 7.674 0.550 RESID 84 (E): N 115.404 115.404 117.895 -2.491 RESID 84 (E): HA 3.841 3.841 4.294 -0.453 RESID 84 (E): CA 55.582 55.582 55.100 0.482 RESID 84 (E): CB 29.459 29.459 28.928 0.531 RESID 84 (E): H 8.138 8.138 7.342 0.796 RESID 85 (K): N 111.563 111.563 119.026 -7.463 RESID 85 (K): HA 3.820 3.820 3.980 -0.160 RESID 85 (K): CA 57.890 57.890 57.123 0.767 RESID 85 (K): CB 28.005 28.005 31.172 -3.167 RESID 85 (K): H 7.719 7.719 7.573 0.146 RESID 86 (Y): N 116.916 116.916 120.697 -3.781 RESID 86 (Y): HA 4.137 4.137 4.474 -0.337 RESID 86 (Y): CA 61.228 61.228 59.322 1.906 RESID 86 (Y): CB 39.535 39.535 40.340 -0.805 RESID 86 (Y): H 8.521 8.521 7.994 0.527 RESID 87 (A): N 113.715 113.715 120.139 -6.424 RESID 87 (A): HA 4.738 4.738 4.434 0.304 RESID 87 (A): CA 49.121 49.121 50.617 -1.496 RESID 87 (A): CB 23.295 23.295 21.053 2.242 RESID 87 (A): H 6.959 6.959 8.011 -1.052 RESID 88 (D): N 119.344 119.344 119.300 0.044 RESID 88 (D): HA 4.544 4.544 4.830 -0.286 RESID 88 (D): CA 52.714 52.714 53.181 -0.467 RESID 88 (D): CB 41.845 41.845 41.573 0.272 RESID 88 (D): H 7.870 7.870 8.520 -0.649 RESID 89 (K): N 125.312 125.312 126.143 -0.831 RESID 89 (K): HA 3.834 3.834 4.138 -0.304 RESID 89 (K): CA 59.409 59.409 59.623 -0.214 RESID 89 (K): CB 32.848 32.848 32.687 0.161 RESID 89 (K): H 8.467 8.467 8.710 -0.243 RESID 90 (L): N 119.899 119.899 120.854 -0.955 RESID 90 (L): HA 4.023 4.023 4.043 -0.020 RESID 90 (L): CA 57.049 57.049 57.892 -0.843 RESID 90 (L): CB 41.099 41.099 41.678 -0.579 RESID 90 (L): H 8.076 8.076 7.987 0.089 RESID 91 (L): N 123.148 123.148 120.011 3.137 RESID 91 (L): HA 3.498 3.498 3.738 -0.240 RESID 91 (L): CA 56.971 56.971 57.727 -0.756 RESID 91 (L): CB 41.823 41.823 41.661 0.162 RESID 91 (L): H 7.120 7.120 8.421 -1.301 RESID 92 (I): N 116.780 116.780 118.622 -1.842 RESID 92 (I): HA 3.265 3.265 3.827 -0.562 RESID 92 (I): CA 65.178 65.178 65.372 -0.194 RESID 92 (I): CB 38.209 38.209 37.789 0.420 RESID 92 (I): H 7.384 7.384 8.164 -0.780 RESID 93 (A): N 117.061 117.061 122.325 -5.264 RESID 93 (A): HA 3.930 3.930 4.002 -0.072 RESID 93 (A): CA 54.839 54.839 55.501 -0.662 RESID 93 (A): CB 18.125 18.125 18.091 0.034 RESID 93 (A): H 7.437 7.437 8.388 -0.951 RESID 94 (K): N 116.036 116.036 118.705 -2.669 RESID 94 (K): HA 3.803 3.803 3.551 0.252 RESID 94 (K): CA 56.945 56.945 58.420 -1.475 RESID 94 (K): CB 31.047 31.047 31.578 -0.531 RESID 94 (K): H 7.012 7.012 7.330 -0.318 RESID 95 (W): N 118.700 118.700 116.546 2.154 RESID 95 (W): HA 4.814 4.814 4.476 0.338 RESID 95 (W): CA 57.136 57.136 59.392 -2.256 RESID 95 (W): CB 28.171 28.171 28.884 -0.713 RESID 95 (W): H 7.611 7.611 7.444 0.167 RESID 96 (R): N 113.031 113.031 115.978 -2.947 RESID 96 (R): HA 4.233 4.233 4.293 -0.060 RESID 96 (R): CA 56.234 56.234 57.776 -1.542 RESID 96 (R): CB 30.245 30.245 30.712 -0.467 RESID 96 (R): H 7.066 7.066 7.475 -0.409 RESID 97 (K): N 123.252 123.252 119.610 3.642 RESID 97 (K): HA 4.634 4.634 4.281 0.353 RESID 97 (K): CA 54.937 54.937 57.005 -2.068 RESID 97 (K): CB 34.166 34.166 32.813 1.353 RESID 97 (K): H 8.467 8.467 8.066 0.401 RESID 98 (T): N 119.993 119.993 114.368 5.625 RESID 98 (T): HA 4.224 4.224 4.449 -0.225 RESID 98 (T): CA 64.670 64.670 62.317 2.353 RESID 98 (T): CB 69.200 69.200 69.298 -0.098 RESID 98 (T): H 8.329 8.329 8.262 0.067 RESID 99 (G): N 116.645 116.645 113.798 2.847 RESID 99 (G): CA 45.047 45.047 44.904 0.143 RESID 99 (G): H 9.273 9.273 8.703 0.570 RESID 100 (Y): N 120.784 120.784 119.566 1.218 RESID 100 (Y): HA 4.704 4.704 4.774 -0.070 RESID 100 (Y): CA 57.697 57.697 56.350 1.347 RESID 100 (Y): CB 39.413 39.413 37.555 1.858 RESID 100 (Y): H 8.457 8.457 8.075 0.382 RESID 101 (E): N 119.482 119.482 122.212 -2.730 RESID 101 (E): HA 4.601 4.601 4.488 0.113 RESID 101 (E): CA 61.207 61.207 57.216 3.991 RESID 101 (E): CB 29.648 29.648 30.469 -0.821 RESID 101 (E): H 9.836 9.836 8.572 1.264 RESID 102 (K): N 115.179 115.179 121.003 -5.824 RESID 102 (K): HA 4.295 4.295 4.677 -0.382 RESID 102 (K): CA 54.207 54.207 55.312 -1.105 RESID 102 (K): CB 32.489 32.489 32.438 0.051 RESID 102 (K): H 8.291 8.291 8.024 0.267 RESID 103 (L): N 119.637 119.637 117.954 1.683 RESID 103 (L): HA 4.385 4.385 5.049 -0.664 RESID 103 (L): CA 56.549 56.549 53.953 2.596 RESID 103 (L): CB 43.864 43.864 44.735 -0.871 RESID 103 (L): H 7.642 7.642 7.875 -0.233 RESID 104 (C): N 129.651 129.651 116.712 12.939 RESID 104 (C): HA 4.498 4.498 5.173 -0.675 RESID 104 (C): CA 58.076 58.076 58.511 -0.435 RESID 104 (C): CB 32.301 32.301 28.339 3.962 RESID 104 (C): H 8.638 8.638 8.912 -0.274 RESID 105 (C): N 120.206 120.206 118.480 1.726 RESID 105 (C): HA 4.806 4.806 4.861 -0.055 RESID 105 (C): CA 58.271 58.271 56.900 1.371 RESID 105 (C): CB 32.062 32.062 30.127 1.935 RESID 105 (C): H 8.158 8.158 7.953 0.205 RESID 106 (L): N 115.513 115.513 120.893 -5.380 RESID 106 (L): HA 4.054 4.054 4.284 -0.230 RESID 106 (L): CA 56.110 56.110 56.923 -0.813 RESID 106 (L): CB 41.227 41.227 42.348 -1.121 RESID 106 (L): H 8.466 8.466 8.372 0.094 RESID 107 (R): N 122.711 122.711 118.560 4.151 RESID 107 (R): HA 3.993 3.993 4.320 -0.327 RESID 107 (R): CA 58.311 58.311 56.258 2.053 RESID 107 (R): CB 28.965 28.965 28.969 -0.004 RESID 107 (R): H 8.131 8.131 8.217 -0.086 RESID 108 (C): N 119.055 119.055 117.966 1.089 RESID 108 (C): HA 4.101 4.101 4.735 -0.634 RESID 108 (C): CA 63.936 63.936 57.343 6.593 RESID 108 (C): CB 30.934 30.934 27.259 3.675 RESID 108 (C): H 8.010 8.010 7.911 0.099 RESID 109 (I): N 107.315 107.315 114.807 -7.492 RESID 109 (I): HA 4.684 4.684 4.455 0.229 RESID 109 (I): CA 60.483 60.483 60.895 -0.412 RESID 109 (I): CB 38.320 38.320 38.168 0.152 RESID 109 (I): H 7.105 7.105 7.546 -0.441 RESID 110 (Q): N 122.468 122.468 117.722 4.746 RESID 110 (Q): HA 4.268 4.268 4.756 -0.488 RESID 110 (Q): CA 55.981 55.981 53.956 2.025 RESID 110 (Q): CB 29.656 29.656 31.996 -2.340 RESID 110 (Q): H 7.156 7.156 7.798 -0.642 RESID 111 (K): N 124.650 124.650 120.239 4.411 RESID 111 (K): HA 4.246 4.246 4.815 -0.569 RESID 111 (K): CA 56.546 56.546 55.171 1.375 RESID 111 (K): CB 32.846 32.846 34.769 -1.923 RESID 111 (K): H 8.522 8.522 8.211 0.311 RESID 112 (N): N 120.972 120.972 116.560 4.412 RESID 112 (N): HA 4.778 4.778 4.794 -0.016 RESID 112 (N): CA 52.902 52.902 53.778 -0.876 RESID 112 (N): CB 39.328 39.328 40.182 -0.854 RESID 112 (N): H 8.360 8.360 8.640 -0.280 RESID 113 (E): N 121.710 121.710 117.901 3.809 RESID 113 (E): HA 4.248 4.248 4.675 -0.427 RESID 113 (E): CA 58.611 58.611 55.985 2.626 RESID 113 (E): CB 29.590 29.590 31.561 -1.971 RESID 113 (E): H 9.023 9.023 7.971 1.052 RESID 114 (T): N 112.186 112.186 113.371 -1.185 RESID 114 (T): HA 4.321 4.321 4.226 0.095 RESID 114 (T): CA 63.161 63.161 63.276 -0.115 RESID 114 (T): CB 69.481 69.481 69.195 0.286 RESID 114 (T): H 8.112 8.112 8.250 -0.138 RESID 115 (N): N 119.112 119.112 119.443 -0.331 RESID 115 (N): HA 4.829 4.829 4.784 0.045 RESID 115 (N): CA 53.110 53.110 52.704 0.406 RESID 115 (N): CB 38.659 38.659 39.764 -1.105 RESID 115 (N): H 8.047 8.047 7.930 0.117 RESID 116 (N): N 117.175 117.175 116.720 0.455 RESID 116 (N): HA 4.615 4.615 4.483 0.132 RESID 116 (N): CA 53.965 53.965 53.931 0.034 RESID 116 (N): CB 38.173 38.173 37.235 0.938 RESID 116 (N): H 8.364 8.364 8.673 -0.309 RESID 117 (G): N 107.294 107.294 107.039 0.255 RESID 117 (G): CA 45.882 45.882 44.344 1.538 RESID 117 (G): H 8.264 8.264 8.263 0.001 RESID 118 (S): N 115.475 115.475 116.365 -0.890 RESID 118 (S): HA 4.586 4.586 4.754 -0.168 RESID 118 (S): CA 57.974 57.974 58.431 -0.457 RESID 118 (S): CB 64.479 64.479 63.999 0.480 RESID 118 (S): H 7.905 7.905 8.519 -0.614 RESID 119 (T): N 111.360 111.360 115.141 -3.781 RESID 119 (T): HA 4.450 4.450 4.765 -0.315 RESID 119 (T): CA 61.215 61.215 60.971 0.243 RESID 119 (T): CB 70.569 70.569 71.492 -0.923 RESID 119 (T): H 8.044 8.044 7.656 0.388 RESID 120 (C): N 122.708 122.708 121.290 1.418 RESID 120 (C): HA 4.255 4.255 4.791 -0.536 RESID 120 (C): CA 61.469 61.469 57.394 4.075 RESID 120 (C): CB 30.892 30.892 29.355 1.537 RESID 120 (C): H 8.045 8.045 8.506 -0.461 RESID 121 (I): N 132.463 132.463 123.807 8.656 RESID 121 (I): HA 4.025 4.025 3.811 0.214 RESID 121 (I): CA 63.353 63.353 63.158 0.195 RESID 121 (I): CB 38.222 38.222 37.591 0.631 RESID 121 (I): H 8.237 8.237 8.411 -0.174 RESID 122 (C): N 123.931 123.931 117.920 6.011 RESID 122 (C): HA 4.233 4.233 4.185 0.048 RESID 122 (C): CA 60.230 60.230 60.426 -0.196 RESID 122 (C): CB 30.602 30.602 25.918 4.684 RESID 122 (C): H 9.355 9.355 7.554 1.801 RESID 123 (R): N 119.561 119.561 120.871 -1.310 RESID 123 (R): HA 4.150 4.150 4.368 -0.218 RESID 123 (R): CA 53.177 53.177 57.601 -4.424 RESID 123 (R): CB 27.961 27.961 30.176 -2.215 RESID 123 (R): H 7.677 7.677 7.576 0.101 RESID 124 (V): N 122.794 122.794 121.157 1.637 RESID 124 (V): HA 4.081 4.081 4.107 -0.026 RESID 124 (V): CA 60.647 60.647 59.538 1.109 RESID 124 (V): CB 32.857 32.857 30.981 1.876 RESID 124 (V): H 7.578 7.578 7.447 0.131 RESID 125 (P): HA 4.263 4.263 4.511 -0.248 RESID 125 (P): CA 63.268 63.268 62.229 1.039 RESID 125 (P): CB 32.379 32.379 32.933 -0.554 RESID 126 (R): N 128.350 128.350 118.971 9.379 RESID 126 (R): HA 3.912 3.912 4.072 -0.160 RESID 126 (R): CA 59.653 59.653 59.421 0.232 RESID 126 (R): CB 29.339 29.339 29.684 -0.345 RESID 126 (R): H 9.534 9.534 8.891 0.643 RESID 127 (A): N 119.169 119.169 122.273 -3.104 RESID 127 (A): HA 4.192 4.192 4.064 0.128 RESID 127 (A): CA 55.227 55.227 55.130 0.097 RESID 127 (A): CB 18.363 18.363 17.915 0.448 RESID 127 (A): H 9.263 9.263 8.607 0.656 RESID 128 (Q): N 117.345 117.345 118.081 -0.736 RESID 128 (Q): HA 4.209 4.209 4.102 0.107 RESID 128 (Q): CA 58.506 58.506 58.850 -0.344 RESID 128 (Q): CB 28.220 28.220 28.342 -0.122 RESID 128 (Q): H 7.448 7.448 8.412 -0.964 RESID 129 (L): N 120.561 120.561 120.805 -0.244 RESID 129 (L): HA 4.088 4.088 4.215 -0.127 RESID 129 (L): CA 57.952 57.952 57.851 0.101 RESID 129 (L): CB 41.817 41.817 41.949 -0.132 RESID 129 (L): H 7.622 7.622 7.511 0.111 RESID 130 (E): N 119.122 119.122 118.899 0.223 RESID 130 (E): HA 3.956 3.956 3.898 0.058 RESID 130 (E): CA 59.353 59.353 59.900 -0.547 RESID 130 (E): CB 29.337 29.337 29.340 -0.003 RESID 130 (E): H 8.656 8.656 8.615 0.041 RESID 131 (E): N 121.469 121.469 119.091 2.378 RESID 131 (E): HA 4.163 4.163 3.978 0.185 RESID 131 (E): CA 59.288 59.288 59.987 -0.699 RESID 131 (E): CB 29.422 29.422 29.563 -0.141 RESID 131 (E): H 7.922 7.922 7.780 0.142 RESID 132 (E): N 119.241 119.241 118.992 0.249 RESID 132 (E): HA 3.998 3.998 4.019 -0.021 RESID 132 (E): CA 59.327 59.327 59.527 -0.200 RESID 132 (E): CB 29.421 29.421 28.967 0.454 RESID 132 (E): H 8.099 8.099 7.626 0.473 RESID 133 (A): N 121.302 121.302 122.156 -0.854 RESID 133 (A): HA 4.053 4.053 3.918 0.135 RESID 133 (A): CA 54.973 54.973 55.492 -0.519 RESID 133 (A): CB 18.154 18.154 18.308 -0.154 RESID 133 (A): H 7.795 7.795 7.514 0.281 RESID 134 (R): N 118.757 118.757 118.520 0.237 RESID 134 (R): HA 4.143 4.143 4.048 0.095 RESID 134 (R): CA 59.438 59.438 58.925 0.513 RESID 134 (R): CB 30.148 30.148 29.883 0.265 RESID 134 (R): H 8.145 8.145 7.929 0.216 RESID 135 (K): N 119.496 119.496 119.452 0.044 RESID 135 (K): HA 4.073 4.073 4.198 -0.125 RESID 135 (K): CA 59.327 59.327 58.694 0.633 RESID 135 (K): CB 32.539 32.539 32.629 -0.090 RESID 135 (K): H 8.036 8.036 7.552 0.484 RESID 136 (K): N 116.645 116.645 118.305 -1.660 RESID 136 (K): HA 4.362 4.362 4.419 -0.057 RESID 136 (K): CA 56.575 56.575 54.503 2.072 RESID 136 (K): CB 33.629 33.629 32.232 1.397 RESID 136 (K): H 7.682 7.682 7.567 0.115 RESID 137 (G): N 109.349 109.349 109.207 0.142 RESID 137 (G): CA 46.358 46.358 46.305 0.053 RESID 137 (G): H 8.064 8.064 7.700 0.364 RESID 138 (T): N 112.870 112.870 113.732 -0.862 RESID 138 (T): HA 4.735 4.735 4.651 0.084 RESID 138 (T): CA 59.308 59.308 60.628 -1.320 RESID 138 (T): CB 70.755 70.755 70.729 0.026 RESID 138 (T): H 8.111 8.111 8.052 0.059 RESID 139 (Q): N 118.177 118.177 119.831 -1.654 RESID 139 (Q): HA 4.609 4.609 4.658 -0.049 RESID 139 (Q): CA 54.435 54.435 55.232 -0.797 RESID 139 (Q): CB 30.777 30.777 30.850 -0.073 RESID 139 (Q): H 8.227 8.227 8.319 -0.092 RESID 140 (V): N 123.601 123.601 120.951 2.650 RESID 140 (V): HA 3.790 3.790 4.447 -0.657 RESID 140 (V): CA 63.934 63.934 61.305 2.629 RESID 140 (V): CB 32.154 32.154 33.941 -1.787 RESID 140 (V): H 8.839 8.839 8.019 0.820 RESID 141 (S): HA 4.524 4.524 4.549 -0.025 RESID 141 (S): CA 57.841 57.841 58.395 -0.554 RESID 141 (S): CB 64.174 64.174 63.360 0.814 RESID 142 (F): N 123.726 123.726 125.264 -1.538 RESID 142 (F): HA 4.458 4.458 4.774 -0.316 RESID 142 (F): CA 58.673 58.673 57.989 0.684 RESID 142 (F): CB 40.055 40.055 41.232 -1.177 RESID 142 (F): H 7.534 7.534 8.235 -0.701 RESID 143 (H): N 126.548 126.548 119.063 7.485 RESID 143 (H): HA 4.336 4.336 4.325 0.011 RESID 143 (H): CA 56.837 56.837 56.577 0.260 RESID 143 (H): CB 31.949 31.949 32.452 -0.503 RESID 143 (H): H 8.308 8.308 7.310 0.998 RESID 144 (Q): N 115.094 115.094 116.344 -1.250 RESID 144 (Q): HA 4.433 4.433 4.506 -0.073 RESID 144 (Q): CA 54.210 54.210 53.256 0.954 RESID 144 (Q): CB 32.925 32.925 31.784 1.141 RESID 144 (Q): H 7.203 7.203 7.025 0.178 RESID 145 (C): N 123.088 123.088 118.755 4.333 RESID 145 (C): HA 4.961 4.961 5.110 -0.149 RESID 145 (C): CA 57.978 57.978 56.977 1.000 RESID 145 (C): CB 33.555 33.555 30.240 3.315 RESID 145 (C): H 8.668 8.668 8.410 0.258 RESID 146 (V): N 113.265 113.265 118.526 -5.261 RESID 146 (V): HA 4.238 4.238 4.266 -0.028 RESID 146 (V): CA 64.001 64.001 64.820 -0.819 RESID 146 (V): CB 32.157 32.157 31.668 0.489 RESID 146 (V): H 8.198 8.198 8.405 -0.207 RESID 147 (H): N 120.556 120.556 118.803 1.753 RESID 147 (H): HA 4.604 4.604 4.355 0.249 RESID 147 (H): CA 58.708 58.708 58.773 -0.065 RESID 147 (H): CB 32.204 32.204 29.616 2.588 RESID 147 (H): H 7.151 7.151 8.340 -1.189 RESID 148 (C): N 112.110 112.110 112.269 -0.159 RESID 148 (C): HA 4.889 4.889 4.736 0.153 RESID 148 (C): CA 57.952 57.952 55.824 2.128 RESID 148 (C): CB 32.956 32.956 30.127 2.829 RESID 148 (C): H 7.413 7.413 7.268 0.145 RESID 149 (G): N 112.797 112.797 108.586 4.211 RESID 149 (G): CA 45.327 45.327 44.316 1.011 RESID 149 (G): H 6.949 6.949 8.310 -1.361 RESID 150 (C): N 127.277 127.277 119.774 7.503 RESID 150 (C): HA 3.932 3.932 4.677 -0.745 RESID 150 (C): CA 61.362 61.362 57.150 4.212 RESID 150 (C): CB 30.632 30.632 30.054 0.578 RESID 150 (C): H 8.240 8.240 7.107 1.133 RESID 151 (R): N 125.476 125.476 126.118 -0.642 RESID 151 (R): HA 4.775 4.775 4.288 0.487 RESID 151 (R): CA 56.164 56.164 55.372 0.792 RESID 151 (R): CB 30.354 30.354 29.962 0.392 RESID 151 (R): H 8.492 8.492 8.698 -0.206 RESID 152 (G): N 117.275 117.275 108.322 8.953 RESID 152 (G): CA 45.523 45.523 45.190 0.333 RESID 152 (G): H 9.812 9.812 7.939 1.873 RESID 153 (C): N 126.187 126.187 118.709 7.478 RESID 153 (C): HA 4.842 4.842 4.830 0.012 RESID 153 (C): CA 57.130 57.130 55.823 1.307 RESID 153 (C): CB 31.368 31.368 27.946 3.422 RESID 153 (C): H 8.930 8.930 8.260 0.670 RESID 154 (A): N 125.869 125.869 126.161 -0.292 RESID 154 (A): HA 4.159 4.159 4.976 -0.817 RESID 154 (A): CA 53.187 53.187 51.635 1.552 RESID 154 (A): CB 18.937 18.937 21.705 -2.768 RESID 154 (A): H 8.616 8.616 8.318 0.298 RESID 155 (S): N 116.724 116.724 116.941 -0.217 RESID 155 (S): HA 4.283 4.283 4.510 -0.227 RESID 155 (S): CA 60.136 60.136 59.589 0.547 RESID 155 (S): CB 63.575 63.575 64.298 -0.723 RESID 155 (S): H 9.358 9.358 8.752 0.606 RESID 156 (T): N 111.893 111.893 116.970 -5.077 RESID 156 (T): HA 4.358 4.358 4.082 0.276 RESID 156 (T): CA 61.264 61.264 64.835 -3.571 RESID 156 (T): CB 69.999 69.999 69.006 0.993 RESID 156 (T): H 7.638 7.638 8.317 -0.679 N HA C CA CB H RESID 1 (S): 1.337 0.110 ----- -0.311 -0.874 0.078 RESID 2 (P): ----- -0.040 ----- 0.480 0.009 ----- RESID 3 (R): -2.919 -0.270 ----- 0.375 0.506 -0.037 RESID 4 (I): -0.555 -0.137 ----- 0.038 -1.044 -0.143 RESID 5 (K): -1.547 -0.250 ----- 0.307 -0.387 0.045 RESID 6 (T): 1.029 -0.177 ----- 0.306 -0.402 -0.196 RESID 7 (R): -0.594 -0.125 ----- 0.599 1.482 -0.128 RESID 8 (R): 0.922 -0.271 ----- 0.410 -0.902 -0.130 RESID 9 (S): 1.257 -0.459 ----- 0.777 -0.708 0.143 RESID 10 (K): 3.581 -0.057 ----- -0.418 0.104 -0.018 RESID 11 (P): ----- -0.087 ----- 0.171 -0.461 ----- RESID 12 (A): 1.389 -0.446 ----- 0.696 1.034 0.185 RESID 13 (P): ----- -0.262 ----- 0.179 0.208 ----- RESID 14 (D): -0.807 0.095 ----- -1.459 0.597 -0.418 RESID 15 (G): 5.105 ----- ----- -1.621 ----- 0.293 RESID 16 (F): 0.513 -0.131 ----- 1.228 0.562 -0.127 RESID 17 (E): -3.698 -0.048 ----- -0.160 -0.842 0.900 RESID 18 (K): -1.382 0.075 ----- -0.522 -0.109 -0.551 RESID 19 (I): -0.049 -0.037 ----- 1.389 1.206 -0.469 RESID 20 (K): 1.944 -0.155 ----- 1.123 -0.217 0.181 RESID 21 (P): ----- -0.262 ----- 1.871 -0.687 ----- RESID 22 (T): -0.401 -0.188 ----- -0.503 0.386 -1.080 RESID 23 (L): -0.298 0.273 ----- 0.985 -1.531 0.404 RESID 24 (T): 4.297 0.119 ----- 0.354 0.066 1.727 RESID 25 (D): 0.759 0.132 ----- 1.114 -0.181 -0.179 RESID 26 (F): -2.046 0.294 ----- 0.812 0.455 0.113 RESID 27 (E): 1.091 0.112 ----- 0.211 0.226 0.117 RESID 28 (I): 1.484 0.015 ----- -0.076 0.180 0.974 RESID 29 (Q): -1.154 0.128 ----- 0.604 1.113 0.635 RESID 30 (L): 0.821 0.074 ----- -0.210 0.416 0.325 RESID 31 (R): 0.810 -0.046 ----- -0.556 0.217 -0.317 RESID 32 (D): 0.500 0.097 ----- -0.288 -0.293 0.751 RESID 33 (A): -1.012 0.469 ----- -1.066 0.419 0.440 RESID 34 (Q): -2.815 0.307 ----- -2.548 1.010 -0.927 RESID 35 (K): 2.144 -0.188 ----- -0.595 0.325 -0.248 RESID 36 (D): 0.558 0.244 ----- -2.753 0.167 -0.321 RESID 37 (K): 4.146 0.213 ----- -1.853 -0.054 0.655 RESID 38 (S): 1.761 0.069 ----- -1.354 0.417 0.727 RESID 39 (S): -0.015 0.118 ----- -2.219 -0.149 -0.007 RESID 40 (K): 1.769 -0.147 ----- 1.653 -1.254 0.723 RESID 41 (L): -3.959 -0.315 ----- -0.030 0.090 -0.740 RESID 42 (A): -0.070 -0.325 ----- 0.349 -0.489 -0.528 RESID 43 (A): 0.834 -0.401 ----- 1.128 -0.716 0.460 RESID 44 (K): -0.719 0.439 ----- -0.401 0.973 -0.479 RESID 45 (S): 3.186 -0.033 ----- -1.373 -0.475 0.011 RESID 46 (N): 0.513 0.115 ----- -1.257 -0.077 -0.079 RESID 47 (E): 0.706 0.461 ----- 0.050 0.186 -0.241 RESID 48 (Q): 0.174 0.190 ----- 0.214 0.852 0.658 RESID 49 (L): 0.144 0.244 ----- -0.155 -0.239 0.115 RESID 50 (W): 1.737 0.136 ----- -0.289 0.657 0.385 RESID 51 (E): 0.059 0.014 ----- 0.449 0.338 0.361 RESID 52 (I): -0.154 -0.055 ----- 0.448 0.366 0.527 RESID 53 (M): 1.813 0.403 ----- -0.251 0.262 0.433 RESID 54 (Q): 2.432 0.270 ----- 0.215 -0.803 0.607 RESID 55 (L): 3.466 -0.107 ----- 1.347 1.834 0.402 RESID 56 (H): 0.105 0.088 ----- 0.571 0.801 0.590 RESID 57 (H): 1.614 -0.240 ----- 1.949 -1.483 0.581 RESID 58 (Q): 0.024 0.089 ----- 0.069 0.526 1.057 RESID 59 (R): 3.236 -0.355 ----- 1.861 ----- 0.155 RESID 60 (S): -0.472 0.228 ----- 2.793 0.719 -0.384 RESID 61 (R): 1.955 0.191 ----- -0.907 -1.163 1.007 RESID 62 (Y): 3.342 0.383 ----- -0.992 -0.295 0.313 RESID 63 (I): 0.741 -0.279 ----- 0.071 -0.185 -0.654 RESID 64 (Y): -0.751 0.315 ----- -0.790 1.027 -0.044 RESID 65 (T): -0.025 -0.463 ----- -0.644 -0.153 0.055 RESID 66 (L): 1.552 -0.485 ----- 0.296 2.284 0.561 RESID 67 (Y): -4.095 0.265 ----- -0.494 0.775 -0.272 RESID 68 (Y): -2.432 -0.525 ----- 2.284 -0.178 0.030 RESID 69 (K): -3.883 0.143 ----- 0.124 -1.718 -0.487 RESID 70 (R): -5.331 0.110 ----- -1.135 0.392 -0.065 RESID 71 (K): 0.281 0.228 ----- 0.071 -1.592 -1.007 RESID 72 (A): -3.685 -0.043 ----- 0.858 1.739 0.890 RESID 73 (I): -9.769 ----- ----- ----- 1.799 -0.427 RESID 74 (S): 0.761 -0.416 ----- 0.298 0.445 0.303 RESID 75 (K): -3.361 -0.351 ----- -0.325 -0.067 -0.102 RESID 76 (D): -2.667 0.029 ----- -0.226 -0.045 -0.349 RESID 77 (L): 0.242 0.072 ----- -0.050 ----- 0.576 RESID 78 (Y): 1.831 -0.195 ----- 2.237 0.654 0.150 RESID 79 (D): -2.608 0.062 ----- 0.381 -0.503 0.579 RESID 80 (W): 1.046 0.009 ----- 0.921 0.553 -0.356 RESID 81 (L): 1.408 1.199 ----- 0.836 0.333 1.010 RESID 82 (I): 0.873 0.135 ----- -0.234 -0.359 0.351 RESID 83 (K): 5.191 -0.179 ----- 1.804 -0.589 0.550 RESID 84 (E): -2.491 -0.453 ----- 0.482 0.531 0.796 RESID 85 (K): -7.463 -0.160 ----- 0.767 -3.167 0.146 RESID 86 (Y): -3.781 -0.337 ----- 1.906 -0.805 0.527 RESID 87 (A): -6.424 0.304 ----- -1.496 2.242 -1.052 RESID 88 (D): 0.044 -0.286 ----- -0.467 0.272 -0.649 RESID 89 (K): -0.831 -0.304 ----- -0.214 0.161 -0.243 RESID 90 (L): -0.955 -0.020 ----- -0.843 -0.579 0.089 RESID 91 (L): 3.137 -0.240 ----- -0.756 0.162 -1.301 RESID 92 (I): -1.842 -0.562 ----- -0.194 0.420 -0.780 RESID 93 (A): -5.264 -0.072 ----- -0.662 0.034 -0.951 RESID 94 (K): -2.669 0.252 ----- -1.475 -0.531 -0.318 RESID 95 (W): 2.154 0.338 ----- -2.256 -0.713 0.167 RESID 96 (R): -2.947 -0.060 ----- -1.542 -0.467 -0.409 RESID 97 (K): 3.642 0.353 ----- -2.068 1.353 0.401 RESID 98 (T): 5.625 -0.225 ----- 2.353 -0.098 0.067 RESID 99 (G): 2.847 ----- ----- 0.143 ----- 0.570 RESID 100 (Y): 1.218 -0.070 ----- 1.347 1.858 0.382 RESID 101 (E): -2.730 0.113 ----- 3.991 -0.821 1.264 RESID 102 (K): -5.824 -0.382 ----- -1.105 0.051 0.267 RESID 103 (L): 1.683 -0.664 ----- 2.596 -0.871 -0.233 RESID 104 (C): 12.939 -0.675 ----- -0.435 3.962 -0.274 RESID 105 (C): 1.726 -0.055 ----- 1.371 1.935 0.205 RESID 106 (L): -5.380 -0.230 ----- -0.813 -1.121 0.094 RESID 107 (R): 4.151 -0.327 ----- 2.053 -0.004 -0.086 RESID 108 (C): 1.089 -0.634 ----- 6.593 3.675 0.099 RESID 109 (I): -7.492 0.229 ----- -0.412 0.152 -0.441 RESID 110 (Q): 4.746 -0.488 ----- 2.025 -2.340 -0.642 RESID 111 (K): 4.411 -0.569 ----- 1.375 -1.923 0.311 RESID 112 (N): 4.412 -0.016 ----- -0.876 -0.854 -0.280 RESID 113 (E): 3.809 -0.427 ----- 2.626 -1.971 1.052 RESID 114 (T): -1.185 0.095 ----- -0.115 0.286 -0.138 RESID 115 (N): -0.331 0.045 ----- 0.406 -1.105 0.117 RESID 116 (N): 0.455 0.132 ----- 0.034 0.938 -0.309 RESID 117 (G): 0.255 ----- ----- 1.538 ----- 0.001 RESID 118 (S): -0.890 -0.168 ----- -0.457 0.480 -0.614 RESID 119 (T): -3.781 -0.315 ----- 0.243 -0.923 0.388 RESID 120 (C): 1.418 -0.536 ----- 4.075 1.537 -0.461 RESID 121 (I): 8.656 0.214 ----- 0.195 0.631 -0.174 RESID 122 (C): 6.011 0.048 ----- -0.196 4.684 1.801 RESID 123 (R): -1.310 -0.218 ----- -4.424 -2.215 0.101 RESID 124 (V): 1.637 -0.026 ----- 1.109 1.876 0.131 RESID 125 (P): ----- -0.248 ----- 1.039 -0.554 ----- RESID 126 (R): 9.379 -0.160 ----- 0.232 -0.345 0.643 RESID 127 (A): -3.104 0.128 ----- 0.097 0.448 0.656 RESID 128 (Q): -0.736 0.107 ----- -0.344 -0.122 -0.964 RESID 129 (L): -0.244 -0.127 ----- 0.101 -0.132 0.111 RESID 130 (E): 0.223 0.058 ----- -0.547 -0.003 0.041 RESID 131 (E): 2.378 0.185 ----- -0.699 -0.141 0.142 RESID 132 (E): 0.249 -0.021 ----- -0.200 0.454 0.473 RESID 133 (A): -0.854 0.135 ----- -0.519 -0.154 0.281 RESID 134 (R): 0.237 0.095 ----- 0.513 0.265 0.216 RESID 135 (K): 0.044 -0.125 ----- 0.633 -0.090 0.484 RESID 136 (K): -1.660 -0.057 ----- 2.072 1.397 0.115 RESID 137 (G): 0.142 ----- ----- 0.053 ----- 0.364 RESID 138 (T): -0.862 0.084 ----- -1.320 0.026 0.059 RESID 139 (Q): -1.654 -0.049 ----- -0.797 -0.073 -0.092 RESID 140 (V): 2.650 -0.657 ----- 2.629 -1.787 0.820 RESID 141 (S): ----- -0.025 ----- -0.554 0.814 ----- RESID 142 (F): -1.538 -0.316 ----- 0.684 -1.177 -0.701 RESID 143 (H): 7.485 0.011 ----- 0.260 -0.503 0.998 RESID 144 (Q): -1.250 -0.073 ----- 0.954 1.141 0.178 RESID 145 (C): 4.333 -0.149 ----- 1.000 3.315 0.258 RESID 146 (V): -5.261 -0.028 ----- -0.819 0.489 -0.207 RESID 147 (H): 1.753 0.249 ----- -0.065 2.588 -1.189 RESID 148 (C): -0.159 0.153 ----- 2.128 2.829 0.145 RESID 149 (G): 4.211 ----- ----- 1.011 ----- -1.361 RESID 150 (C): 7.503 -0.745 ----- 4.212 0.578 1.133 RESID 151 (R): -0.642 0.487 ----- 0.792 0.392 -0.206 RESID 152 (G): 8.953 ----- ----- 0.333 ----- 1.873 RESID 153 (C): 7.478 0.012 ----- 1.307 3.422 0.670 RESID 154 (A): -0.292 -0.817 ----- 1.552 -2.768 0.298 RESID 155 (S): -0.217 -0.227 ----- 0.547 -0.723 0.606 RESID 156 (T): -5.077 0.276 ----- -3.571 0.993 -0.679 DATA CS_STAT_INFO N RMS: 3.358 ppm Count: 150 Average Difference: -0.394 +/- 3.346 ppm DATA CS_STAT_INFO HA RMS: 0.337 ppm Count: 163 Average Difference: 0.054 +/- 0.334 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.414 ppm Count: 156 Average Difference: -0.242 +/- 1.398 ppm DATA CS_STAT_INFO CB RMS: 1.211 ppm Count: 148 Average Difference: -0.168 +/- 1.204 ppm DATA CS_STAT_INFO HN RMS: 0.586 ppm Count: 150 Average Difference: -0.103 +/- 0.579 ppm ############################################################################ For conformer 27: Atom Original Corrected SPARTA Difference RESID 0 (G): CA 43.750 43.750 44.524 -0.774 RESID 1 (S): N 117.201 117.201 115.804 1.397 RESID 1 (S): HA 4.809 4.809 4.866 -0.057 RESID 1 (S): CA 56.525 56.525 55.508 1.017 RESID 1 (S): CB 63.385 63.385 63.805 -0.420 RESID 1 (S): H 8.381 8.381 8.408 -0.027 RESID 2 (P): HA 4.468 4.468 4.536 -0.068 RESID 2 (P): CA 63.292 63.292 62.949 0.343 RESID 2 (P): CB 32.174 32.174 32.208 -0.034 RESID 3 (R): N 121.649 121.649 122.369 -0.720 RESID 3 (R): HA 4.324 4.324 4.610 -0.286 RESID 3 (R): CA 56.226 56.226 55.890 0.336 RESID 3 (R): CB 30.732 30.732 30.899 -0.167 RESID 3 (R): H 8.428 8.428 8.444 -0.016 RESID 4 (I): N 122.500 122.500 124.370 -1.870 RESID 4 (I): HA 4.181 4.181 4.341 -0.160 RESID 4 (I): CA 60.943 60.943 61.706 -0.763 RESID 4 (I): CB 38.751 38.751 38.791 -0.040 RESID 4 (I): H 8.165 8.165 8.518 -0.353 RESID 5 (K): N 126.237 126.237 124.281 1.956 RESID 5 (K): HA 4.402 4.402 4.573 -0.171 RESID 5 (K): CA 56.422 56.422 56.766 -0.344 RESID 5 (K): CB 33.130 33.130 32.623 0.507 RESID 5 (K): H 8.500 8.500 8.124 0.376 RESID 6 (T): N 116.495 116.495 117.103 -0.608 RESID 6 (T): HA 4.323 4.323 4.602 -0.279 RESID 6 (T): CA 61.918 61.918 62.226 -0.308 RESID 6 (T): CB 69.963 69.963 69.597 0.367 RESID 6 (T): H 8.194 8.194 8.211 -0.017 RESID 7 (R): N 124.128 124.128 125.146 -1.018 RESID 7 (R): HA 4.396 4.396 4.526 -0.130 RESID 7 (R): CA 56.128 56.128 56.080 0.048 RESID 7 (R): CB 30.953 30.953 31.262 -0.309 RESID 7 (R): H 8.458 8.458 8.708 -0.250 RESID 8 (R): N 123.384 123.384 121.405 1.979 RESID 8 (R): HA 4.424 4.424 4.542 -0.118 RESID 8 (R): CA 56.011 56.011 56.137 -0.126 RESID 8 (R): CB 31.058 31.058 30.270 0.788 RESID 8 (R): H 8.526 8.526 8.532 -0.006 RESID 9 (S): N 118.446 118.446 116.396 2.050 RESID 9 (S): HA 4.473 4.473 4.569 -0.096 RESID 9 (S): CA 58.568 58.568 59.063 -0.495 RESID 9 (S): CB 63.986 63.986 64.135 -0.149 RESID 9 (S): H 8.450 8.450 8.360 0.090 RESID 10 (K): N 124.117 124.117 123.992 0.125 RESID 10 (K): HA 4.673 4.673 4.823 -0.150 RESID 10 (K): CA 54.412 54.412 53.292 1.120 RESID 10 (K): CB 32.693 32.693 33.532 -0.840 RESID 10 (K): H 8.426 8.426 8.333 0.093 RESID 11 (P): HA 4.360 4.360 4.495 -0.135 RESID 11 (P): CA 62.861 62.861 62.190 0.671 RESID 11 (P): CB 32.106 32.106 32.992 -0.886 RESID 12 (A): N 124.420 124.420 122.530 1.890 RESID 12 (A): HA 2.889 2.889 3.367 -0.478 RESID 12 (A): CA 49.735 49.735 49.177 0.558 RESID 12 (A): CB 18.066 18.066 16.807 1.259 RESID 12 (A): H 7.890 7.890 7.567 0.323 RESID 13 (P): HA 4.207 4.207 4.440 -0.233 RESID 13 (P): CA 62.111 62.111 61.764 0.347 RESID 13 (P): CB 32.582 32.582 32.436 0.146 RESID 14 (D): N 119.535 119.535 119.901 -0.366 RESID 14 (D): HA 4.379 4.379 4.314 0.065 RESID 14 (D): CA 56.427 56.427 57.266 -0.839 RESID 14 (D): CB 41.177 41.177 40.597 0.580 RESID 14 (D): H 8.206 8.206 8.668 -0.462 RESID 15 (G): N 113.273 113.273 107.749 5.524 RESID 15 (G): CA 45.146 45.146 46.687 -1.541 RESID 15 (G): H 8.723 8.723 8.480 0.243 RESID 16 (F): N 123.113 123.113 122.931 0.182 RESID 16 (F): HA 4.125 4.125 4.219 -0.094 RESID 16 (F): CA 60.715 60.715 59.483 1.232 RESID 16 (F): CB 39.639 39.639 39.026 0.613 RESID 16 (F): H 8.127 8.127 8.424 -0.297 RESID 17 (E): N 115.695 115.695 119.321 -3.626 RESID 17 (E): HA 3.768 3.768 3.770 -0.002 RESID 17 (E): CA 59.234 59.234 59.335 -0.101 RESID 17 (E): CB 28.495 28.495 29.359 -0.864 RESID 17 (E): H 9.088 9.088 8.107 0.981 RESID 18 (K): N 115.887 115.887 117.506 -1.619 RESID 18 (K): HA 4.165 4.165 4.074 0.091 RESID 18 (K): CA 58.249 58.249 58.731 -0.482 RESID 18 (K): CB 32.725 32.725 32.792 -0.067 RESID 18 (K): H 7.285 7.285 8.041 -0.756 RESID 19 (I): N 110.277 110.277 110.790 -0.513 RESID 19 (I): HA 4.722 4.722 4.707 0.015 RESID 19 (I): CA 61.093 61.093 60.037 1.056 RESID 19 (I): CB 39.139 39.139 38.071 1.068 RESID 19 (I): H 7.031 7.031 7.561 -0.530 RESID 20 (K): N 124.540 124.540 122.559 1.981 RESID 20 (K): HA 3.603 3.603 3.838 -0.235 RESID 20 (K): CA 60.917 60.917 59.795 1.122 RESID 20 (K): CB 30.210 30.210 30.444 -0.234 RESID 20 (K): H 7.666 7.666 7.453 0.213 RESID 21 (P): HA 4.292 4.292 4.602 -0.310 RESID 21 (P): CA 66.990 66.990 65.275 1.715 RESID 21 (P): CB 30.779 30.779 31.488 -0.709 RESID 22 (T): N 114.917 114.917 115.415 -0.498 RESID 22 (T): HA 3.866 3.866 4.090 -0.224 RESID 22 (T): CA 66.575 66.575 66.766 -0.191 RESID 22 (T): CB 68.731 68.731 68.200 0.531 RESID 22 (T): H 7.331 7.331 8.452 -1.121 RESID 23 (L): N 120.152 120.152 120.216 -0.064 RESID 23 (L): HA 4.397 4.397 4.089 0.308 RESID 23 (L): CA 58.740 58.740 57.580 1.160 RESID 23 (L): CB 40.489 40.489 41.663 -1.174 RESID 23 (L): H 7.991 7.991 7.602 0.389 RESID 24 (T): N 119.365 119.365 115.554 3.811 RESID 24 (T): HA 4.095 4.095 3.949 0.146 RESID 24 (T): CA 66.834 66.834 66.642 0.192 RESID 24 (T): CB 68.614 68.614 68.368 0.246 RESID 24 (T): H 9.175 9.175 7.586 1.589 RESID 25 (D): N 122.865 122.865 122.261 0.604 RESID 25 (D): HA 4.483 4.483 4.346 0.137 RESID 25 (D): CA 58.158 58.158 57.271 0.887 RESID 25 (D): CB 40.329 40.329 40.593 -0.264 RESID 25 (D): H 7.714 7.714 7.830 -0.116 RESID 26 (F): N 116.182 116.182 118.057 -1.875 RESID 26 (F): HA 4.457 4.457 4.173 0.284 RESID 26 (F): CA 62.531 62.531 61.693 0.838 RESID 26 (F): CB 39.468 39.468 38.913 0.555 RESID 26 (F): H 7.816 7.816 7.834 -0.018 RESID 27 (E): N 120.107 120.107 118.466 1.641 RESID 27 (E): HA 4.113 4.113 4.101 0.012 RESID 27 (E): CA 59.852 59.852 59.364 0.488 RESID 27 (E): CB 29.692 29.692 29.146 0.546 RESID 27 (E): H 8.068 8.068 7.956 0.112 RESID 28 (I): N 121.494 121.494 119.174 2.320 RESID 28 (I): HA 3.718 3.718 3.883 -0.165 RESID 28 (I): CA 65.002 65.002 64.343 0.659 RESID 28 (I): CB 38.023 38.023 38.135 -0.112 RESID 28 (I): H 8.531 8.531 7.637 0.894 RESID 29 (Q): N 118.941 118.941 120.031 -1.090 RESID 29 (Q): HA 4.180 4.180 4.131 0.049 RESID 29 (Q): CA 59.507 59.507 58.743 0.763 RESID 29 (Q): CB 29.783 29.783 28.492 1.291 RESID 29 (Q): H 8.117 8.117 7.626 0.491 RESID 30 (L): N 121.724 121.724 120.441 1.283 RESID 30 (L): HA 4.032 4.032 4.144 -0.112 RESID 30 (L): CA 58.333 58.333 57.720 0.613 RESID 30 (L): CB 42.339 42.339 42.095 0.244 RESID 30 (L): H 8.677 8.677 8.664 0.013 RESID 31 (R): N 120.629 120.629 118.833 1.796 RESID 31 (R): HA 4.105 4.105 4.007 0.098 RESID 31 (R): CA 59.340 59.340 59.291 0.049 RESID 31 (R): CB 30.044 30.044 29.395 0.649 RESID 31 (R): H 8.227 8.227 7.875 0.352 RESID 32 (D): N 120.233 120.233 120.892 -0.659 RESID 32 (D): HA 4.484 4.484 4.402 0.082 RESID 32 (D): CA 57.199 57.199 57.786 -0.587 RESID 32 (D): CB 40.202 40.202 40.864 -0.662 RESID 32 (D): H 8.407 8.407 7.626 0.781 RESID 33 (A): N 121.939 121.939 122.523 -0.584 RESID 33 (A): HA 4.321 4.321 4.041 0.280 RESID 33 (A): CA 54.207 54.207 55.213 -1.006 RESID 33 (A): CB 18.738 18.738 18.261 0.478 RESID 33 (A): H 8.057 8.057 7.562 0.495 RESID 34 (Q): N 114.736 114.736 116.576 -1.840 RESID 34 (Q): HA 4.248 4.248 4.001 0.247 RESID 34 (Q): CA 56.567 56.567 58.926 -2.359 RESID 34 (Q): CB 29.743 29.743 28.455 1.288 RESID 34 (Q): H 7.746 7.746 8.107 -0.361 RESID 35 (K): N 120.534 120.534 118.667 1.867 RESID 35 (K): HA 4.232 4.232 4.236 -0.004 RESID 35 (K): CA 57.427 57.427 58.358 -0.932 RESID 35 (K): CB 32.887 32.887 32.742 0.145 RESID 35 (K): H 7.570 7.570 7.503 0.067 RESID 36 (D): N 120.943 120.943 120.906 0.037 RESID 36 (D): HA 4.595 4.595 4.423 0.172 RESID 36 (D): CA 54.983 54.983 57.265 -2.282 RESID 36 (D): CB 41.129 41.129 40.650 0.479 RESID 36 (D): H 8.375 8.375 8.576 -0.201 RESID 37 (K): N 122.598 122.598 119.192 3.406 RESID 37 (K): HA 4.365 4.365 3.994 0.371 RESID 37 (K): CA 56.725 56.725 59.216 -2.491 RESID 37 (K): CB 32.823 32.823 32.699 0.124 RESID 37 (K): H 8.446 8.446 7.964 0.482 RESID 38 (S): N 115.849 115.849 113.885 1.964 RESID 38 (S): HA 4.423 4.423 4.638 -0.215 RESID 38 (S): CA 59.193 59.193 57.036 2.157 RESID 38 (S): CB 63.744 63.744 63.155 0.589 RESID 38 (S): H 8.392 8.392 7.451 0.941 RESID 39 (S): N 117.258 117.258 116.645 0.613 RESID 39 (S): HA 4.445 4.445 4.574 -0.129 RESID 39 (S): CA 58.933 58.933 57.726 1.207 RESID 39 (S): CB 63.711 63.711 63.245 0.466 RESID 39 (S): H 8.283 8.283 7.792 0.491 RESID 40 (K): N 122.427 122.427 125.194 -2.767 RESID 40 (K): HA 4.321 4.321 3.926 0.395 RESID 40 (K): CA 56.847 56.847 57.169 -0.322 RESID 40 (K): CB 32.764 32.764 31.841 0.923 RESID 40 (K): H 8.263 8.263 8.873 -0.610 RESID 41 (L): N 121.281 121.281 116.344 4.937 RESID 41 (L): HA 4.308 4.308 3.997 0.311 RESID 41 (L): CA 55.335 55.335 55.971 -0.636 RESID 41 (L): CB 42.212 42.212 41.419 0.793 RESID 41 (L): H 8.068 8.068 7.931 0.137 RESID 42 (A): N 123.964 123.964 128.934 -4.970 RESID 42 (A): HA 4.274 4.274 4.478 -0.204 RESID 42 (A): CA 52.851 52.851 51.541 1.310 RESID 42 (A): CB 19.135 19.135 20.870 -1.735 RESID 42 (A): H 8.111 8.111 8.314 -0.203 RESID 43 (A): N 122.146 122.146 121.120 1.026 RESID 43 (A): HA 4.297 4.297 4.483 -0.186 RESID 43 (A): CA 52.727 52.727 51.258 1.470 RESID 43 (A): CB 19.318 19.318 19.969 -0.651 RESID 43 (A): H 8.101 8.101 7.912 0.189 RESID 44 (K): N 119.454 119.454 118.303 1.151 RESID 44 (K): HA 4.349 4.349 3.955 0.394 RESID 44 (K): CA 56.267 56.267 56.693 -0.426 RESID 44 (K): CB 32.825 32.825 31.510 1.315 RESID 44 (K): H 8.198 8.198 8.514 -0.316 RESID 45 (S): N 116.660 116.660 113.382 3.278 RESID 45 (S): HA 4.368 4.368 4.280 0.088 RESID 45 (S): CA 58.477 58.477 59.937 -1.460 RESID 45 (S): CB 64.063 64.063 63.863 0.200 RESID 45 (S): H 8.251 8.251 8.373 -0.122 RESID 46 (N): N 120.516 120.516 120.450 0.066 RESID 46 (N): HA 4.361 4.361 4.285 0.076 RESID 46 (N): CA 54.657 54.657 55.554 -0.897 RESID 46 (N): CB 37.649 37.649 38.231 -0.582 RESID 46 (N): H 8.498 8.498 8.502 -0.004 RESID 47 (E): N 117.964 117.964 116.933 1.031 RESID 47 (E): HA 3.350 3.350 2.783 0.567 RESID 47 (E): CA 59.213 59.213 58.952 0.261 RESID 47 (E): CB 28.998 28.998 28.967 0.031 RESID 47 (E): H 8.016 8.016 8.205 -0.189 RESID 48 (Q): N 119.468 119.468 119.079 0.389 RESID 48 (Q): HA 4.250 4.250 4.043 0.207 RESID 48 (Q): CA 58.529 58.529 58.419 0.110 RESID 48 (Q): CB 28.902 28.902 27.944 0.958 RESID 48 (Q): H 7.892 7.892 7.370 0.522 RESID 49 (L): N 120.145 120.145 120.127 0.018 RESID 49 (L): HA 4.232 4.232 3.964 0.268 RESID 49 (L): CA 57.479 57.479 57.892 -0.413 RESID 49 (L): CB 41.391 41.391 41.852 -0.461 RESID 49 (L): H 7.699 7.699 7.396 0.303 RESID 50 (W): N 119.596 119.596 117.868 1.728 RESID 50 (W): HA 4.520 4.520 4.394 0.126 RESID 50 (W): CA 58.353 58.353 58.563 -0.210 RESID 50 (W): CB 28.880 28.880 28.029 0.851 RESID 50 (W): H 8.385 8.385 7.496 0.889 RESID 51 (E): N 119.362 119.362 118.536 0.826 RESID 51 (E): HA 4.145 4.145 4.078 0.067 RESID 51 (E): CA 60.035 60.035 59.479 0.556 RESID 51 (E): CB 29.675 29.675 29.269 0.406 RESID 51 (E): H 8.223 8.223 7.846 0.377 RESID 52 (I): N 119.018 119.018 119.510 -0.492 RESID 52 (I): HA 3.673 3.673 3.721 -0.048 RESID 52 (I): CA 65.511 65.511 65.192 0.319 RESID 52 (I): CB 38.532 38.532 38.071 0.461 RESID 52 (I): H 7.801 7.801 7.353 0.448 RESID 53 (M): N 118.133 118.133 117.641 0.492 RESID 53 (M): HA 4.452 4.452 4.134 0.318 RESID 53 (M): CA 58.216 58.216 58.591 -0.375 RESID 53 (M): CB 31.838 31.838 32.385 -0.547 RESID 53 (M): H 8.411 8.411 7.730 0.681 RESID 54 (Q): N 120.855 120.855 119.519 1.336 RESID 54 (Q): HA 4.333 4.333 3.968 0.365 RESID 54 (Q): CA 59.004 59.004 59.072 -0.068 RESID 54 (Q): CB 27.824 27.824 28.770 -0.946 RESID 54 (Q): H 8.860 8.860 8.364 0.496 RESID 55 (L): N 122.788 122.788 119.870 2.918 RESID 55 (L): HA 4.302 4.302 4.190 0.112 RESID 55 (L): CA 58.685 58.685 58.103 0.582 RESID 55 (L): CB 42.695 42.695 41.774 0.921 RESID 55 (L): H 8.298 8.298 8.162 0.136 RESID 56 (H): N 118.426 118.426 118.017 0.409 RESID 56 (H): HA 4.317 4.317 4.231 0.086 RESID 56 (H): CA 60.732 60.732 60.085 0.647 RESID 56 (H): CB 30.530 30.530 29.570 0.960 RESID 56 (H): H 8.416 8.416 7.852 0.564 RESID 57 (H): N 121.197 121.197 119.658 1.539 RESID 57 (H): HA 4.318 4.318 4.535 -0.217 RESID 57 (H): CA 60.739 60.739 58.827 1.912 RESID 57 (H): CB 28.726 28.726 30.130 -1.404 RESID 57 (H): H 8.608 8.608 8.309 0.299 RESID 58 (Q): N 118.739 118.739 118.778 -0.039 RESID 58 (Q): HA 4.202 4.202 4.169 0.033 RESID 58 (Q): CA 59.507 59.507 59.546 -0.039 RESID 58 (Q): CB 29.111 29.111 28.628 0.483 RESID 58 (Q): H 9.206 9.206 8.245 0.961 RESID 59 (R): N 122.498 122.498 120.235 2.263 RESID 59 (R): HA 3.437 3.437 3.749 -0.312 RESID 59 (R): CA 60.361 60.361 59.636 0.725 RESID 59 (R): H 8.623 8.623 8.287 0.336 RESID 60 (S): N 114.930 114.930 115.365 -0.435 RESID 60 (S): HA 4.515 4.515 4.236 0.279 RESID 60 (S): CA 64.832 64.832 62.145 2.688 RESID 60 (S): CB 63.583 63.583 62.907 0.676 RESID 60 (S): H 7.993 7.993 8.524 -0.531 RESID 61 (R): N 124.417 124.417 122.563 1.854 RESID 61 (R): HA 4.204 4.204 4.077 0.127 RESID 61 (R): CA 58.852 58.852 59.790 -0.938 RESID 61 (R): CB 29.077 29.077 30.267 -1.190 RESID 61 (R): H 9.569 9.569 8.707 0.862 RESID 62 (Y): N 124.484 124.484 121.143 3.341 RESID 62 (Y): HA 4.676 4.676 4.284 0.392 RESID 62 (Y): CA 61.006 61.006 62.051 -1.045 RESID 62 (Y): CB 38.392 38.392 38.706 -0.314 RESID 62 (Y): H 8.622 8.622 8.517 0.105 RESID 63 (I): N 119.789 119.789 119.124 0.665 RESID 63 (I): HA 3.492 3.492 3.749 -0.257 RESID 63 (I): CA 65.693 65.693 65.648 0.045 RESID 63 (I): CB 38.023 38.023 38.213 -0.190 RESID 63 (I): H 7.588 7.588 8.397 -0.809 RESID 64 (Y): N 120.485 120.485 121.402 -0.917 RESID 64 (Y): HA 4.577 4.577 4.264 0.313 RESID 64 (Y): CA 61.759 61.759 62.806 -1.047 RESID 64 (Y): CB 39.772 39.772 38.594 1.178 RESID 64 (Y): H 9.166 9.166 9.202 -0.036 RESID 65 (T): N 117.072 117.072 117.124 -0.052 RESID 65 (T): HA 3.562 3.562 3.895 -0.333 RESID 65 (T): CA 67.016 67.016 67.514 -0.498 RESID 65 (T): CB 68.711 68.711 68.846 -0.135 RESID 65 (T): H 8.987 8.987 8.754 0.233 RESID 66 (L): N 122.107 122.107 121.048 1.059 RESID 66 (L): HA 3.782 3.782 4.234 -0.452 RESID 66 (L): CA 58.476 58.476 58.157 0.319 RESID 66 (L): CB 43.183 43.183 40.947 2.236 RESID 66 (L): H 8.286 8.286 7.690 0.596 RESID 67 (Y): N 115.264 115.264 119.302 -4.038 RESID 67 (Y): HA 4.344 4.344 4.074 0.270 RESID 67 (Y): CA 60.830 60.830 61.329 -0.499 RESID 67 (Y): CB 40.376 40.376 39.648 0.728 RESID 67 (Y): H 7.983 7.983 8.252 -0.269 RESID 68 (Y): N 113.945 113.945 116.096 -2.151 RESID 68 (Y): HA 3.699 3.699 4.205 -0.506 RESID 68 (Y): CA 62.030 62.030 59.801 2.229 RESID 68 (Y): CB 38.046 38.046 38.337 -0.291 RESID 68 (Y): H 8.297 8.297 7.878 0.419 RESID 69 (K): N 114.346 114.346 118.292 -3.946 RESID 69 (K): HA 4.564 4.564 4.487 0.077 RESID 69 (K): CA 56.821 56.821 56.569 0.252 RESID 69 (K): CB 31.980 31.980 33.518 -1.538 RESID 69 (K): H 7.084 7.084 7.447 -0.363 RESID 70 (R): N 114.676 114.676 119.222 -4.546 RESID 70 (R): HA 4.251 4.251 4.093 0.158 RESID 70 (R): CA 56.314 56.314 57.021 -0.707 RESID 70 (R): CB 31.128 31.128 30.407 0.721 RESID 70 (R): H 8.178 8.178 8.262 -0.084 RESID 71 (K): N 115.371 115.371 115.362 0.009 RESID 71 (K): HA 4.036 4.036 3.800 0.236 RESID 71 (K): CA 57.121 57.121 57.235 -0.114 RESID 71 (K): CB 28.897 28.897 30.315 -1.418 RESID 71 (K): H 6.843 6.843 7.715 -0.872 RESID 72 (A): N 117.701 117.701 121.108 -3.407 RESID 72 (A): HA 4.395 4.395 4.466 -0.071 RESID 72 (A): CA 52.597 52.597 51.759 0.838 RESID 72 (A): CB 21.560 21.560 19.957 1.603 RESID 72 (A): H 8.560 8.560 7.604 0.956 RESID 73 (I): N 107.605 107.605 116.709 -9.104 RESID 73 (I): CB 42.724 42.724 41.233 1.491 RESID 73 (I): H 7.074 7.074 7.464 -0.390 RESID 74 (S): N 118.425 118.425 118.172 0.253 RESID 74 (S): HA 4.484 4.484 4.912 -0.427 RESID 74 (S): CA 57.082 57.082 56.326 0.756 RESID 74 (S): CB 65.396 65.396 64.688 0.708 RESID 74 (S): H 8.797 8.797 8.430 0.367 RESID 75 (K): N 121.891 121.891 126.640 -4.749 RESID 75 (K): HA 3.851 3.851 4.196 -0.345 RESID 75 (K): CA 59.624 59.624 59.710 -0.086 RESID 75 (K): CB 32.368 32.368 32.613 -0.245 RESID 75 (K): H 9.024 9.024 9.176 -0.152 RESID 76 (D): N 115.908 115.908 120.319 -4.411 RESID 76 (D): HA 4.423 4.423 4.388 0.035 RESID 76 (D): CA 57.362 57.362 57.663 -0.302 RESID 76 (D): CB 40.391 40.391 40.459 -0.068 RESID 76 (D): H 8.161 8.161 7.839 0.322 RESID 77 (L): N 121.705 121.705 121.181 0.524 RESID 77 (L): HA 4.180 4.180 4.065 0.115 RESID 77 (L): CA 57.818 57.818 57.782 0.036 RESID 77 (L): H 8.345 8.345 7.754 0.591 RESID 78 (Y): N 121.511 121.511 119.905 1.606 RESID 78 (Y): HA 3.789 3.789 3.958 -0.169 RESID 78 (Y): CA 62.857 62.857 60.388 2.469 RESID 78 (Y): CB 38.369 38.369 37.679 0.690 RESID 78 (Y): H 8.598 8.598 8.457 0.141 RESID 79 (D): N 117.189 117.189 119.792 -2.603 RESID 79 (D): HA 4.066 4.066 3.992 0.074 RESID 79 (D): CA 57.219 57.219 57.602 -0.383 RESID 79 (D): CB 40.003 40.003 40.644 -0.641 RESID 79 (D): H 9.106 9.106 8.553 0.553 RESID 80 (W): N 123.400 123.400 121.860 1.540 RESID 80 (W): HA 4.160 4.160 4.094 0.066 RESID 80 (W): CA 62.368 62.368 61.902 0.466 RESID 80 (W): CB 29.969 29.969 29.374 0.595 RESID 80 (W): H 7.931 7.931 8.280 -0.349 RESID 81 (L): N 119.674 119.674 118.850 0.824 RESID 81 (L): HA 3.971 3.971 2.566 1.405 RESID 81 (L): CA 58.294 58.294 57.735 0.559 RESID 81 (L): CB 41.818 41.818 41.529 0.289 RESID 81 (L): H 8.814 8.814 7.906 0.908 RESID 82 (I): N 118.746 118.746 118.525 0.221 RESID 82 (I): HA 3.861 3.861 3.703 0.158 RESID 82 (I): CA 62.734 62.734 63.009 -0.275 RESID 82 (I): CB 36.236 36.236 36.366 -0.130 RESID 82 (I): H 7.886 7.886 7.624 0.262 RESID 83 (K): N 124.819 124.819 119.384 5.435 RESID 83 (K): HA 3.911 3.911 4.084 -0.173 RESID 83 (K): CA 59.643 59.643 58.116 1.527 RESID 83 (K): CB 32.027 32.027 32.596 -0.569 RESID 83 (K): H 8.224 8.224 7.927 0.297 RESID 84 (E): N 115.404 115.404 117.804 -2.400 RESID 84 (E): HA 3.841 3.841 4.312 -0.471 RESID 84 (E): CA 55.582 55.582 54.942 0.640 RESID 84 (E): CB 29.459 29.459 29.069 0.390 RESID 84 (E): H 8.138 8.138 7.325 0.813 RESID 85 (K): N 111.563 111.563 118.271 -6.708 RESID 85 (K): HA 3.820 3.820 3.990 -0.170 RESID 85 (K): CA 57.890 57.890 57.167 0.723 RESID 85 (K): CB 28.005 28.005 30.720 -2.715 RESID 85 (K): H 7.719 7.719 7.700 0.019 RESID 86 (Y): N 116.916 116.916 119.449 -2.533 RESID 86 (Y): HA 4.137 4.137 4.424 -0.287 RESID 86 (Y): CA 61.228 61.228 58.809 2.419 RESID 86 (Y): CB 39.535 39.535 40.343 -0.808 RESID 86 (Y): H 8.521 8.521 8.059 0.462 RESID 87 (A): N 113.715 113.715 119.531 -5.816 RESID 87 (A): HA 4.738 4.738 4.196 0.542 RESID 87 (A): CA 49.121 49.121 50.419 -1.298 RESID 87 (A): CB 23.295 23.295 21.506 1.789 RESID 87 (A): H 6.959 6.959 7.587 -0.628 RESID 88 (D): N 119.344 119.344 119.033 0.311 RESID 88 (D): HA 4.544 4.544 4.905 -0.361 RESID 88 (D): CA 52.714 52.714 53.276 -0.562 RESID 88 (D): CB 41.845 41.845 42.764 -0.919 RESID 88 (D): H 7.870 7.870 8.544 -0.674 RESID 89 (K): N 125.312 125.312 126.339 -1.027 RESID 89 (K): HA 3.834 3.834 4.182 -0.348 RESID 89 (K): CA 59.409 59.409 59.251 0.158 RESID 89 (K): CB 32.848 32.848 32.875 -0.027 RESID 89 (K): H 8.467 8.467 8.790 -0.323 RESID 90 (L): N 119.899 119.899 120.558 -0.659 RESID 90 (L): HA 4.023 4.023 4.065 -0.042 RESID 90 (L): CA 57.049 57.049 57.624 -0.575 RESID 90 (L): CB 41.099 41.099 41.038 0.061 RESID 90 (L): H 8.076 8.076 7.918 0.158 RESID 91 (L): N 123.148 123.148 120.468 2.680 RESID 91 (L): HA 3.498 3.498 3.655 -0.157 RESID 91 (L): CA 56.971 56.971 57.825 -0.854 RESID 91 (L): CB 41.823 41.823 41.592 0.231 RESID 91 (L): H 7.120 7.120 7.656 -0.536 RESID 92 (I): N 116.780 116.780 118.323 -1.543 RESID 92 (I): HA 3.265 3.265 3.658 -0.393 RESID 92 (I): CA 65.178 65.178 65.244 -0.066 RESID 92 (I): CB 38.209 38.209 37.650 0.559 RESID 92 (I): H 7.384 7.384 7.690 -0.306 RESID 93 (A): N 117.061 117.061 122.537 -5.476 RESID 93 (A): HA 3.930 3.930 4.032 -0.102 RESID 93 (A): CA 54.839 54.839 55.444 -0.605 RESID 93 (A): CB 18.125 18.125 18.204 -0.079 RESID 93 (A): H 7.437 7.437 8.458 -1.021 RESID 94 (K): N 116.036 116.036 119.009 -2.973 RESID 94 (K): HA 3.803 3.803 3.518 0.285 RESID 94 (K): CA 56.945 56.945 58.428 -1.484 RESID 94 (K): CB 31.047 31.047 31.589 -0.542 RESID 94 (K): H 7.012 7.012 8.072 -1.060 RESID 95 (W): N 118.700 118.700 116.547 2.153 RESID 95 (W): HA 4.814 4.814 4.490 0.324 RESID 95 (W): CA 57.136 57.136 59.317 -2.181 RESID 95 (W): CB 28.171 28.171 29.012 -0.841 RESID 95 (W): H 7.611 7.611 7.766 -0.155 RESID 96 (R): N 113.031 113.031 116.165 -3.134 RESID 96 (R): HA 4.233 4.233 4.285 -0.052 RESID 96 (R): CA 56.234 56.234 57.785 -1.551 RESID 96 (R): CB 30.245 30.245 30.735 -0.490 RESID 96 (R): H 7.066 7.066 7.491 -0.425 RESID 97 (K): N 123.252 123.252 119.272 3.980 RESID 97 (K): HA 4.634 4.634 4.284 0.350 RESID 97 (K): CA 54.937 54.937 57.094 -2.157 RESID 97 (K): CB 34.166 34.166 32.754 1.412 RESID 97 (K): H 8.467 8.467 8.154 0.313 RESID 98 (T): N 119.993 119.993 114.576 5.417 RESID 98 (T): HA 4.224 4.224 4.369 -0.145 RESID 98 (T): CA 64.670 64.670 62.985 1.685 RESID 98 (T): CB 69.200 69.200 69.117 0.083 RESID 98 (T): H 8.329 8.329 8.213 0.116 RESID 99 (G): N 116.645 116.645 115.107 1.538 RESID 99 (G): CA 45.047 45.047 45.004 0.043 RESID 99 (G): H 9.273 9.273 8.656 0.617 RESID 100 (Y): N 120.784 120.784 119.422 1.362 RESID 100 (Y): HA 4.704 4.704 4.751 -0.047 RESID 100 (Y): CA 57.697 57.697 56.258 1.439 RESID 100 (Y): CB 39.413 39.413 37.197 2.216 RESID 100 (Y): H 8.457 8.457 8.082 0.375 RESID 101 (E): N 119.482 119.482 121.651 -2.169 RESID 101 (E): HA 4.601 4.601 4.537 0.064 RESID 101 (E): CA 61.207 61.207 57.339 3.868 RESID 101 (E): CB 29.648 29.648 30.574 -0.926 RESID 101 (E): H 9.836 9.836 8.567 1.269 RESID 102 (K): N 115.179 115.179 120.898 -5.719 RESID 102 (K): HA 4.295 4.295 4.695 -0.400 RESID 102 (K): CA 54.207 54.207 55.820 -1.613 RESID 102 (K): CB 32.489 32.489 32.809 -0.320 RESID 102 (K): H 8.291 8.291 7.964 0.327 RESID 103 (L): N 119.637 119.637 117.524 2.113 RESID 103 (L): HA 4.385 4.385 5.031 -0.646 RESID 103 (L): CA 56.549 56.549 53.766 2.783 RESID 103 (L): CB 43.864 43.864 44.710 -0.846 RESID 103 (L): H 7.642 7.642 7.746 -0.104 RESID 104 (C): N 129.651 129.651 116.510 13.141 RESID 104 (C): HA 4.498 4.498 4.998 -0.500 RESID 104 (C): CA 58.076 58.076 58.492 -0.416 RESID 104 (C): CB 32.301 32.301 28.332 3.969 RESID 104 (C): H 8.638 8.638 8.795 -0.157 RESID 105 (C): N 120.206 120.206 118.459 1.747 RESID 105 (C): HA 4.806 4.806 4.879 -0.073 RESID 105 (C): CA 58.271 58.271 56.964 1.307 RESID 105 (C): CB 32.062 32.062 30.213 1.849 RESID 105 (C): H 8.158 8.158 7.991 0.167 RESID 106 (L): N 115.513 115.513 122.121 -6.608 RESID 106 (L): HA 4.054 4.054 4.276 -0.222 RESID 106 (L): CA 56.110 56.110 56.310 -0.200 RESID 106 (L): CB 41.227 41.227 42.548 -1.321 RESID 106 (L): H 8.466 8.466 8.457 0.009 RESID 107 (R): N 122.711 122.711 116.918 5.793 RESID 107 (R): HA 3.993 3.993 4.284 -0.291 RESID 107 (R): CA 58.311 58.311 57.145 1.166 RESID 107 (R): CB 28.965 28.965 29.175 -0.210 RESID 107 (R): H 8.131 8.131 8.011 0.120 RESID 108 (C): N 119.055 119.055 118.214 0.841 RESID 108 (C): HA 4.101 4.101 4.798 -0.697 RESID 108 (C): CA 63.936 63.936 57.920 6.016 RESID 108 (C): CB 30.934 30.934 27.914 3.020 RESID 108 (C): H 8.010 8.010 8.030 -0.020 RESID 109 (I): N 107.315 107.315 113.493 -6.178 RESID 109 (I): HA 4.684 4.684 4.482 0.202 RESID 109 (I): CA 60.483 60.483 60.979 -0.496 RESID 109 (I): CB 38.320 38.320 38.781 -0.461 RESID 109 (I): H 7.105 7.105 7.448 -0.343 RESID 110 (Q): N 122.468 122.468 120.306 2.162 RESID 110 (Q): HA 4.268 4.268 4.674 -0.406 RESID 110 (Q): CA 55.981 55.981 54.310 1.671 RESID 110 (Q): CB 29.656 29.656 32.558 -2.902 RESID 110 (Q): H 7.156 7.156 7.981 -0.825 RESID 111 (K): N 124.650 124.650 120.415 4.235 RESID 111 (K): HA 4.246 4.246 4.868 -0.622 RESID 111 (K): CA 56.546 56.546 54.818 1.728 RESID 111 (K): CB 32.846 32.846 35.020 -2.174 RESID 111 (K): H 8.522 8.522 8.351 0.171 RESID 112 (N): N 120.972 120.972 119.915 1.057 RESID 112 (N): HA 4.778 4.778 4.890 -0.112 RESID 112 (N): CA 52.902 52.902 52.321 0.581 RESID 112 (N): CB 39.328 39.328 40.867 -1.539 RESID 112 (N): H 8.360 8.360 8.585 -0.225 RESID 113 (E): N 121.710 121.710 120.865 0.845 RESID 113 (E): HA 4.248 4.248 4.599 -0.351 RESID 113 (E): CA 58.611 58.611 56.467 2.144 RESID 113 (E): CB 29.590 29.590 29.883 -0.293 RESID 113 (E): H 9.023 9.023 8.781 0.242 RESID 114 (T): N 112.186 112.186 112.247 -0.061 RESID 114 (T): HA 4.321 4.321 4.491 -0.170 RESID 114 (T): CA 63.161 63.161 62.090 1.071 RESID 114 (T): CB 69.481 69.481 68.798 0.683 RESID 114 (T): H 8.112 8.112 7.894 0.218 RESID 115 (N): N 119.112 119.112 119.938 -0.826 RESID 115 (N): HA 4.829 4.829 4.346 0.483 RESID 115 (N): CA 53.110 53.110 54.270 -1.160 RESID 115 (N): CB 38.659 38.659 38.380 0.279 RESID 115 (N): H 8.047 8.047 8.211 -0.164 RESID 116 (N): N 117.175 117.175 117.628 -0.453 RESID 116 (N): HA 4.615 4.615 4.501 0.114 RESID 116 (N): CA 53.965 53.965 53.669 0.296 RESID 116 (N): CB 38.173 38.173 38.099 0.074 RESID 116 (N): H 8.364 8.364 8.449 -0.085 RESID 117 (G): N 107.294 107.294 108.780 -1.486 RESID 117 (G): CA 45.882 45.882 44.496 1.385 RESID 117 (G): H 8.264 8.264 7.955 0.309 RESID 118 (S): N 115.475 115.475 117.051 -1.576 RESID 118 (S): HA 4.586 4.586 4.727 -0.141 RESID 118 (S): CA 57.974 57.974 57.357 0.617 RESID 118 (S): CB 64.479 64.479 65.601 -1.122 RESID 118 (S): H 7.905 7.905 8.311 -0.406 RESID 119 (T): N 111.360 111.360 114.825 -3.465 RESID 119 (T): HA 4.450 4.450 4.736 -0.286 RESID 119 (T): CA 61.215 61.215 61.061 0.154 RESID 119 (T): CB 70.569 70.569 70.793 -0.224 RESID 119 (T): H 8.044 8.044 8.064 -0.020 RESID 120 (C): N 122.708 122.708 121.702 1.006 RESID 120 (C): HA 4.255 4.255 4.668 -0.413 RESID 120 (C): CA 61.469 61.469 58.298 3.171 RESID 120 (C): CB 30.892 30.892 28.653 2.239 RESID 120 (C): H 8.045 8.045 8.559 -0.514 RESID 121 (I): N 132.463 132.463 124.000 8.463 RESID 121 (I): HA 4.025 4.025 3.927 0.098 RESID 121 (I): CA 63.353 63.353 63.036 0.317 RESID 121 (I): CB 38.222 38.222 37.878 0.344 RESID 121 (I): H 8.237 8.237 8.409 -0.172 RESID 122 (C): N 123.931 123.931 117.854 6.077 RESID 122 (C): HA 4.233 4.233 3.522 0.711 RESID 122 (C): CA 60.230 60.230 60.385 -0.155 RESID 122 (C): CB 30.602 30.602 25.832 4.770 RESID 122 (C): H 9.355 9.355 7.544 1.811 RESID 123 (R): N 119.561 119.561 120.653 -1.092 RESID 123 (R): HA 4.150 4.150 4.291 -0.141 RESID 123 (R): CA 53.177 53.177 58.332 -5.155 RESID 123 (R): CB 27.961 27.961 30.521 -2.560 RESID 123 (R): H 7.677 7.677 7.805 -0.128 RESID 124 (V): N 122.794 122.794 120.714 2.080 RESID 124 (V): HA 4.081 4.081 4.056 0.025 RESID 124 (V): CA 60.647 60.647 60.943 -0.296 RESID 124 (V): CB 32.857 32.857 31.133 1.724 RESID 124 (V): H 7.578 7.578 7.229 0.349 RESID 125 (P): HA 4.263 4.263 4.526 -0.263 RESID 125 (P): CA 63.268 63.268 62.392 0.876 RESID 125 (P): CB 32.379 32.379 32.806 -0.427 RESID 126 (R): N 128.350 128.350 119.929 8.421 RESID 126 (R): HA 3.912 3.912 4.044 -0.132 RESID 126 (R): CA 59.653 59.653 59.005 0.647 RESID 126 (R): CB 29.339 29.339 29.344 -0.005 RESID 126 (R): H 9.534 9.534 8.728 0.806 RESID 127 (A): N 119.169 119.169 121.917 -2.748 RESID 127 (A): HA 4.192 4.192 4.114 0.078 RESID 127 (A): CA 55.227 55.227 54.787 0.440 RESID 127 (A): CB 18.363 18.363 18.016 0.347 RESID 127 (A): H 9.263 9.263 8.501 0.762 RESID 128 (Q): N 117.345 117.345 118.297 -0.952 RESID 128 (Q): HA 4.209 4.209 4.077 0.132 RESID 128 (Q): CA 58.506 58.506 58.837 -0.331 RESID 128 (Q): CB 28.220 28.220 28.419 -0.199 RESID 128 (Q): H 7.448 7.448 8.375 -0.927 RESID 129 (L): N 120.561 120.561 120.579 -0.018 RESID 129 (L): HA 4.088 4.088 3.902 0.186 RESID 129 (L): CA 57.952 57.952 57.878 0.074 RESID 129 (L): CB 41.817 41.817 41.912 -0.095 RESID 129 (L): H 7.622 7.622 7.473 0.149 RESID 130 (E): N 119.122 119.122 118.798 0.324 RESID 130 (E): HA 3.956 3.956 3.873 0.083 RESID 130 (E): CA 59.353 59.353 59.901 -0.548 RESID 130 (E): CB 29.337 29.337 29.349 -0.012 RESID 130 (E): H 8.656 8.656 8.599 0.057 RESID 131 (E): N 121.469 121.469 119.139 2.330 RESID 131 (E): HA 4.163 4.163 3.980 0.183 RESID 131 (E): CA 59.288 59.288 59.819 -0.531 RESID 131 (E): CB 29.422 29.422 29.497 -0.074 RESID 131 (E): H 7.922 7.922 7.810 0.112 RESID 132 (E): N 119.241 119.241 119.220 0.021 RESID 132 (E): HA 3.998 3.998 4.042 -0.044 RESID 132 (E): CA 59.327 59.327 59.105 0.222 RESID 132 (E): CB 29.421 29.421 29.423 -0.002 RESID 132 (E): H 8.099 8.099 7.570 0.529 RESID 133 (A): N 121.302 121.302 121.653 -0.351 RESID 133 (A): HA 4.053 4.053 4.079 -0.026 RESID 133 (A): CA 54.973 54.973 55.073 -0.100 RESID 133 (A): CB 18.154 18.154 18.207 -0.053 RESID 133 (A): H 7.795 7.795 7.444 0.351 RESID 134 (R): N 118.757 118.757 117.893 0.864 RESID 134 (R): HA 4.143 4.143 4.051 0.092 RESID 134 (R): CA 59.438 59.438 58.891 0.547 RESID 134 (R): CB 30.148 30.148 29.754 0.394 RESID 134 (R): H 8.145 8.145 7.888 0.257 RESID 135 (K): N 119.496 119.496 119.411 0.085 RESID 135 (K): HA 4.073 4.073 4.145 -0.072 RESID 135 (K): CA 59.327 59.327 58.544 0.783 RESID 135 (K): CB 32.539 32.539 32.133 0.406 RESID 135 (K): H 8.036 8.036 7.615 0.421 RESID 136 (K): N 116.645 116.645 117.473 -0.828 RESID 136 (K): HA 4.362 4.362 4.422 -0.060 RESID 136 (K): CA 56.575 56.575 55.509 1.066 RESID 136 (K): CB 33.629 33.629 32.671 0.958 RESID 136 (K): H 7.682 7.682 7.452 0.230 RESID 137 (G): N 109.349 109.349 109.755 -0.406 RESID 137 (G): CA 46.358 46.358 46.084 0.274 RESID 137 (G): H 8.064 8.064 7.744 0.320 RESID 138 (T): N 112.870 112.870 113.142 -0.272 RESID 138 (T): HA 4.735 4.735 4.586 0.149 RESID 138 (T): CA 59.308 59.308 60.639 -1.331 RESID 138 (T): CB 70.755 70.755 70.406 0.349 RESID 138 (T): H 8.111 8.111 8.220 -0.109 RESID 139 (Q): N 118.177 118.177 119.595 -1.418 RESID 139 (Q): HA 4.609 4.609 4.636 -0.027 RESID 139 (Q): CA 54.435 54.435 54.698 -0.263 RESID 139 (Q): CB 30.777 30.777 31.147 -0.370 RESID 139 (Q): H 8.227 8.227 8.409 -0.182 RESID 140 (V): N 123.601 123.601 120.714 2.887 RESID 140 (V): HA 3.790 3.790 4.499 -0.709 RESID 140 (V): CA 63.934 63.934 60.946 2.988 RESID 140 (V): CB 32.154 32.154 33.935 -1.781 RESID 140 (V): H 8.839 8.839 8.218 0.621 RESID 141 (S): HA 4.524 4.524 4.634 -0.110 RESID 141 (S): CA 57.841 57.841 58.462 -0.622 RESID 141 (S): CB 64.174 64.174 63.935 0.239 RESID 142 (F): N 123.726 123.726 128.058 -4.332 RESID 142 (F): HA 4.458 4.458 4.808 -0.350 RESID 142 (F): CA 58.673 58.673 57.498 1.175 RESID 142 (F): CB 40.055 40.055 40.979 -0.924 RESID 142 (F): H 7.534 7.534 8.374 -0.840 RESID 143 (H): N 126.548 126.548 122.311 4.237 RESID 143 (H): HA 4.336 4.336 4.542 -0.206 RESID 143 (H): CA 56.837 56.837 56.688 0.149 RESID 143 (H): CB 31.949 31.949 32.655 -0.706 RESID 143 (H): H 8.308 8.308 8.038 0.270 RESID 144 (Q): N 115.094 115.094 113.852 1.242 RESID 144 (Q): HA 4.433 4.433 4.588 -0.155 RESID 144 (Q): CA 54.210 54.210 53.565 0.645 RESID 144 (Q): CB 32.925 32.925 32.009 0.916 RESID 144 (Q): H 7.203 7.203 6.982 0.221 RESID 145 (C): N 123.088 123.088 117.791 5.297 RESID 145 (C): HA 4.961 4.961 4.945 0.016 RESID 145 (C): CA 57.978 57.978 56.838 1.140 RESID 145 (C): CB 33.555 33.555 30.110 3.445 RESID 145 (C): H 8.668 8.668 8.523 0.145 RESID 146 (V): N 113.265 113.265 121.133 -7.868 RESID 146 (V): HA 4.238 4.238 4.106 0.132 RESID 146 (V): CA 64.001 64.001 64.963 -0.962 RESID 146 (V): CB 32.157 32.157 32.259 -0.102 RESID 146 (V): H 8.198 8.198 8.433 -0.235 RESID 147 (H): N 120.556 120.556 117.772 2.784 RESID 147 (H): HA 4.604 4.604 4.347 0.257 RESID 147 (H): CA 58.708 58.708 58.273 0.435 RESID 147 (H): CB 32.204 32.204 29.400 2.804 RESID 147 (H): H 7.151 7.151 8.339 -1.188 RESID 148 (C): N 112.110 112.110 113.518 -1.408 RESID 148 (C): HA 4.889 4.889 4.536 0.353 RESID 148 (C): CA 57.952 57.952 55.739 2.213 RESID 148 (C): CB 32.956 32.956 29.999 2.957 RESID 148 (C): H 7.413 7.413 7.214 0.199 RESID 149 (G): N 112.797 112.797 108.401 4.396 RESID 149 (G): CA 45.327 45.327 44.566 0.761 RESID 149 (G): H 6.949 6.949 8.372 -1.423 RESID 150 (C): N 127.277 127.277 120.362 6.915 RESID 150 (C): HA 3.932 3.932 4.551 -0.619 RESID 150 (C): CA 61.362 61.362 57.357 4.005 RESID 150 (C): CB 30.632 30.632 29.682 0.950 RESID 150 (C): H 8.240 8.240 7.160 1.080 RESID 151 (R): N 125.476 125.476 127.979 -2.503 RESID 151 (R): HA 4.775 4.775 4.465 0.310 RESID 151 (R): CA 56.164 56.164 55.277 0.887 RESID 151 (R): CB 30.354 30.354 29.362 0.992 RESID 151 (R): H 8.492 8.492 8.626 -0.134 RESID 152 (G): N 117.275 117.275 108.328 8.947 RESID 152 (G): CA 45.523 45.523 45.437 0.086 RESID 152 (G): H 9.812 9.812 7.742 2.070 RESID 153 (C): N 126.187 126.187 118.691 7.496 RESID 153 (C): HA 4.842 4.842 4.817 0.025 RESID 153 (C): CA 57.130 57.130 55.791 1.339 RESID 153 (C): CB 31.368 31.368 28.040 3.328 RESID 153 (C): H 8.930 8.930 8.176 0.754 RESID 154 (A): N 125.869 125.869 126.439 -0.570 RESID 154 (A): HA 4.159 4.159 4.894 -0.735 RESID 154 (A): CA 53.187 53.187 51.703 1.484 RESID 154 (A): CB 18.937 18.937 21.218 -2.281 RESID 154 (A): H 8.616 8.616 8.333 0.283 RESID 155 (S): N 116.724 116.724 116.835 -0.111 RESID 155 (S): HA 4.283 4.283 4.503 -0.220 RESID 155 (S): CA 60.136 60.136 59.725 0.411 RESID 155 (S): CB 63.575 63.575 63.995 -0.420 RESID 155 (S): H 9.358 9.358 8.926 0.432 RESID 156 (T): N 111.893 111.893 114.637 -2.744 RESID 156 (T): HA 4.358 4.358 4.539 -0.181 RESID 156 (T): CA 61.264 61.264 63.026 -1.762 RESID 156 (T): CB 69.999 69.999 68.870 1.129 RESID 156 (T): H 7.638 7.638 7.763 -0.125 N HA C CA CB H RESID 1 (S): 1.397 -0.057 ----- 1.017 -0.420 -0.027 RESID 2 (P): ----- -0.068 ----- 0.343 -0.034 ----- RESID 3 (R): -0.720 -0.286 ----- 0.336 -0.167 -0.016 RESID 4 (I): -1.870 -0.160 ----- -0.763 -0.040 -0.353 RESID 5 (K): 1.956 -0.171 ----- -0.344 0.507 0.376 RESID 6 (T): -0.608 -0.279 ----- -0.308 0.367 -0.017 RESID 7 (R): -1.018 -0.130 ----- 0.048 -0.309 -0.250 RESID 8 (R): 1.979 -0.118 ----- -0.126 0.788 -0.006 RESID 9 (S): 2.050 -0.096 ----- -0.495 -0.149 0.090 RESID 10 (K): 0.125 -0.150 ----- 1.120 -0.840 0.093 RESID 11 (P): ----- -0.135 ----- 0.671 -0.886 ----- RESID 12 (A): 1.890 -0.478 ----- 0.558 1.259 0.323 RESID 13 (P): ----- -0.233 ----- 0.347 0.146 ----- RESID 14 (D): -0.366 0.065 ----- -0.839 0.580 -0.462 RESID 15 (G): 5.524 ----- ----- -1.541 ----- 0.243 RESID 16 (F): 0.182 -0.094 ----- 1.232 0.613 -0.297 RESID 17 (E): -3.626 -0.002 ----- -0.101 -0.864 0.981 RESID 18 (K): -1.619 0.091 ----- -0.482 -0.067 -0.756 RESID 19 (I): -0.513 0.015 ----- 1.056 1.068 -0.530 RESID 20 (K): 1.981 -0.235 ----- 1.122 -0.234 0.213 RESID 21 (P): ----- -0.310 ----- 1.715 -0.709 ----- RESID 22 (T): -0.498 -0.224 ----- -0.191 0.531 -1.121 RESID 23 (L): -0.064 0.308 ----- 1.160 -1.174 0.389 RESID 24 (T): 3.811 0.146 ----- 0.192 0.246 1.589 RESID 25 (D): 0.604 0.137 ----- 0.887 -0.264 -0.116 RESID 26 (F): -1.875 0.284 ----- 0.838 0.555 -0.018 RESID 27 (E): 1.641 0.012 ----- 0.488 0.546 0.112 RESID 28 (I): 2.320 -0.165 ----- 0.659 -0.112 0.894 RESID 29 (Q): -1.090 0.049 ----- 0.763 1.291 0.491 RESID 30 (L): 1.283 -0.112 ----- 0.613 0.244 0.013 RESID 31 (R): 1.796 0.098 ----- 0.049 0.649 0.352 RESID 32 (D): -0.659 0.082 ----- -0.587 -0.662 0.781 RESID 33 (A): -0.584 0.280 ----- -1.006 0.478 0.495 RESID 34 (Q): -1.840 0.247 ----- -2.359 1.288 -0.361 RESID 35 (K): 1.867 -0.004 ----- -0.932 0.145 0.067 RESID 36 (D): 0.037 0.172 ----- -2.282 0.479 -0.201 RESID 37 (K): 3.406 0.371 ----- -2.491 0.124 0.482 RESID 38 (S): 1.964 -0.215 ----- 2.157 0.589 0.941 RESID 39 (S): 0.613 -0.129 ----- 1.207 0.466 0.491 RESID 40 (K): -2.767 0.395 ----- -0.322 0.923 -0.610 RESID 41 (L): 4.937 0.311 ----- -0.636 0.793 0.137 RESID 42 (A): -4.970 -0.204 ----- 1.310 -1.735 -0.203 RESID 43 (A): 1.026 -0.186 ----- 1.470 -0.651 0.189 RESID 44 (K): 1.151 0.394 ----- -0.426 1.315 -0.316 RESID 45 (S): 3.278 0.088 ----- -1.460 0.200 -0.122 RESID 46 (N): 0.066 0.076 ----- -0.897 -0.582 -0.004 RESID 47 (E): 1.031 0.567 ----- 0.261 0.031 -0.189 RESID 48 (Q): 0.389 0.207 ----- 0.110 0.958 0.522 RESID 49 (L): 0.018 0.268 ----- -0.413 -0.461 0.303 RESID 50 (W): 1.728 0.126 ----- -0.210 0.851 0.889 RESID 51 (E): 0.826 0.067 ----- 0.556 0.406 0.377 RESID 52 (I): -0.492 -0.048 ----- 0.319 0.461 0.448 RESID 53 (M): 0.492 0.318 ----- -0.375 -0.547 0.681 RESID 54 (Q): 1.336 0.365 ----- -0.068 -0.946 0.496 RESID 55 (L): 2.918 0.112 ----- 0.582 0.921 0.136 RESID 56 (H): 0.409 0.086 ----- 0.647 0.960 0.564 RESID 57 (H): 1.539 -0.217 ----- 1.912 -1.404 0.299 RESID 58 (Q): -0.039 0.033 ----- -0.039 0.483 0.961 RESID 59 (R): 2.263 -0.312 ----- 0.725 ----- 0.336 RESID 60 (S): -0.435 0.279 ----- 2.688 0.676 -0.531 RESID 61 (R): 1.854 0.127 ----- -0.938 -1.190 0.862 RESID 62 (Y): 3.341 0.392 ----- -1.045 -0.314 0.105 RESID 63 (I): 0.665 -0.257 ----- 0.045 -0.190 -0.809 RESID 64 (Y): -0.917 0.313 ----- -1.047 1.178 -0.036 RESID 65 (T): -0.052 -0.333 ----- -0.498 -0.135 0.233 RESID 66 (L): 1.059 -0.452 ----- 0.319 2.236 0.596 RESID 67 (Y): -4.038 0.270 ----- -0.499 0.728 -0.269 RESID 68 (Y): -2.151 -0.506 ----- 2.229 -0.291 0.419 RESID 69 (K): -3.946 0.077 ----- 0.252 -1.538 -0.363 RESID 70 (R): -4.546 0.158 ----- -0.707 0.721 -0.084 RESID 71 (K): 0.009 0.236 ----- -0.114 -1.418 -0.872 RESID 72 (A): -3.407 -0.071 ----- 0.838 1.603 0.956 RESID 73 (I): -9.104 ----- ----- ----- 1.491 -0.390 RESID 74 (S): 0.253 -0.427 ----- 0.756 0.708 0.367 RESID 75 (K): -4.749 -0.345 ----- -0.086 -0.245 -0.152 RESID 76 (D): -4.411 0.035 ----- -0.302 -0.068 0.322 RESID 77 (L): 0.524 0.115 ----- 0.036 ----- 0.591 RESID 78 (Y): 1.606 -0.169 ----- 2.469 0.690 0.141 RESID 79 (D): -2.603 0.074 ----- -0.383 -0.641 0.553 RESID 80 (W): 1.540 0.066 ----- 0.466 0.595 -0.349 RESID 81 (L): 0.824 1.405 ----- 0.559 0.289 0.908 RESID 82 (I): 0.221 0.158 ----- -0.275 -0.130 0.262 RESID 83 (K): 5.435 -0.173 ----- 1.527 -0.569 0.297 RESID 84 (E): -2.400 -0.471 ----- 0.640 0.390 0.813 RESID 85 (K): -6.708 -0.170 ----- 0.723 -2.715 0.019 RESID 86 (Y): -2.533 -0.287 ----- 2.419 -0.808 0.462 RESID 87 (A): -5.816 0.542 ----- -1.298 1.789 -0.628 RESID 88 (D): 0.311 -0.361 ----- -0.562 -0.919 -0.674 RESID 89 (K): -1.027 -0.348 ----- 0.158 -0.027 -0.323 RESID 90 (L): -0.659 -0.042 ----- -0.575 0.061 0.158 RESID 91 (L): 2.680 -0.157 ----- -0.854 0.231 -0.536 RESID 92 (I): -1.543 -0.393 ----- -0.066 0.559 -0.306 RESID 93 (A): -5.476 -0.102 ----- -0.605 -0.079 -1.021 RESID 94 (K): -2.973 0.285 ----- -1.484 -0.542 -1.060 RESID 95 (W): 2.153 0.324 ----- -2.181 -0.841 -0.155 RESID 96 (R): -3.134 -0.052 ----- -1.551 -0.490 -0.425 RESID 97 (K): 3.980 0.350 ----- -2.157 1.412 0.313 RESID 98 (T): 5.417 -0.145 ----- 1.685 0.083 0.116 RESID 99 (G): 1.538 ----- ----- 0.043 ----- 0.617 RESID 100 (Y): 1.362 -0.047 ----- 1.439 2.216 0.375 RESID 101 (E): -2.169 0.064 ----- 3.868 -0.926 1.269 RESID 102 (K): -5.719 -0.400 ----- -1.613 -0.320 0.327 RESID 103 (L): 2.113 -0.646 ----- 2.783 -0.846 -0.104 RESID 104 (C): 13.141 -0.500 ----- -0.416 3.969 -0.157 RESID 105 (C): 1.747 -0.073 ----- 1.307 1.849 0.167 RESID 106 (L): -6.608 -0.222 ----- -0.200 -1.321 0.009 RESID 107 (R): 5.793 -0.291 ----- 1.166 -0.210 0.120 RESID 108 (C): 0.841 -0.697 ----- 6.016 3.020 -0.020 RESID 109 (I): -6.178 0.202 ----- -0.496 -0.461 -0.343 RESID 110 (Q): 2.162 -0.406 ----- 1.671 -2.902 -0.825 RESID 111 (K): 4.235 -0.622 ----- 1.728 -2.174 0.171 RESID 112 (N): 1.057 -0.112 ----- 0.581 -1.539 -0.225 RESID 113 (E): 0.845 -0.351 ----- 2.144 -0.293 0.242 RESID 114 (T): -0.061 -0.170 ----- 1.071 0.683 0.218 RESID 115 (N): -0.826 0.483 ----- -1.160 0.279 -0.164 RESID 116 (N): -0.453 0.114 ----- 0.296 0.074 -0.085 RESID 117 (G): -1.486 ----- ----- 1.385 ----- 0.309 RESID 118 (S): -1.576 -0.141 ----- 0.617 -1.122 -0.406 RESID 119 (T): -3.465 -0.286 ----- 0.154 -0.224 -0.020 RESID 120 (C): 1.006 -0.413 ----- 3.171 2.239 -0.514 RESID 121 (I): 8.463 0.098 ----- 0.317 0.344 -0.172 RESID 122 (C): 6.077 0.711 ----- -0.155 4.770 1.811 RESID 123 (R): -1.092 -0.141 ----- -5.155 -2.560 -0.128 RESID 124 (V): 2.080 0.025 ----- -0.296 1.724 0.349 RESID 125 (P): ----- -0.263 ----- 0.876 -0.427 ----- RESID 126 (R): 8.421 -0.132 ----- 0.647 -0.005 0.806 RESID 127 (A): -2.748 0.078 ----- 0.440 0.347 0.762 RESID 128 (Q): -0.952 0.132 ----- -0.331 -0.199 -0.927 RESID 129 (L): -0.018 0.186 ----- 0.074 -0.095 0.149 RESID 130 (E): 0.324 0.083 ----- -0.548 -0.012 0.057 RESID 131 (E): 2.330 0.183 ----- -0.531 -0.074 0.112 RESID 132 (E): 0.021 -0.044 ----- 0.222 -0.002 0.529 RESID 133 (A): -0.351 -0.026 ----- -0.100 -0.053 0.351 RESID 134 (R): 0.864 0.092 ----- 0.547 0.394 0.257 RESID 135 (K): 0.085 -0.072 ----- 0.783 0.406 0.421 RESID 136 (K): -0.828 -0.060 ----- 1.066 0.958 0.230 RESID 137 (G): -0.406 ----- ----- 0.274 ----- 0.320 RESID 138 (T): -0.272 0.149 ----- -1.331 0.349 -0.109 RESID 139 (Q): -1.418 -0.027 ----- -0.263 -0.370 -0.182 RESID 140 (V): 2.887 -0.709 ----- 2.988 -1.781 0.621 RESID 141 (S): ----- -0.110 ----- -0.622 0.239 ----- RESID 142 (F): -4.332 -0.350 ----- 1.175 -0.924 -0.840 RESID 143 (H): 4.237 -0.206 ----- 0.149 -0.706 0.270 RESID 144 (Q): 1.242 -0.155 ----- 0.645 0.916 0.221 RESID 145 (C): 5.297 0.016 ----- 1.140 3.445 0.145 RESID 146 (V): -7.868 0.132 ----- -0.962 -0.102 -0.235 RESID 147 (H): 2.784 0.257 ----- 0.435 2.804 -1.188 RESID 148 (C): -1.408 0.353 ----- 2.213 2.957 0.199 RESID 149 (G): 4.396 ----- ----- 0.761 ----- -1.423 RESID 150 (C): 6.915 -0.619 ----- 4.005 0.950 1.080 RESID 151 (R): -2.503 0.310 ----- 0.887 0.992 -0.134 RESID 152 (G): 8.947 ----- ----- 0.086 ----- 2.070 RESID 153 (C): 7.496 0.025 ----- 1.339 3.328 0.754 RESID 154 (A): -0.570 -0.735 ----- 1.484 -2.281 0.283 RESID 155 (S): -0.111 -0.220 ----- 0.411 -0.420 0.432 RESID 156 (T): -2.744 -0.181 ----- -1.762 1.129 -0.125 DATA CS_STAT_INFO N RMS: 3.291 ppm Count: 150 Average Difference: -0.309 +/- 3.287 ppm DATA CS_STAT_INFO HA RMS: 0.344 ppm Count: 163 Average Difference: 0.026 +/- 0.344 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.343 ppm Count: 156 Average Difference: -0.276 +/- 1.318 ppm DATA CS_STAT_INFO CB RMS: 1.202 ppm Count: 148 Average Difference: -0.191 +/- 1.190 ppm DATA CS_STAT_INFO HN RMS: 0.559 ppm Count: 150 Average Difference: -0.113 +/- 0.549 ppm ############################################################################ For conformer 28: Atom Original Corrected SPARTA Difference RESID 0 (G): CA 43.750 43.750 45.371 -1.621 RESID 1 (S): N 117.201 117.201 115.617 1.584 RESID 1 (S): HA 4.809 4.809 4.558 0.251 RESID 1 (S): CA 56.525 56.525 56.159 0.366 RESID 1 (S): CB 63.385 63.385 64.043 -0.658 RESID 1 (S): H 8.381 8.381 8.103 0.278 RESID 2 (P): HA 4.468 4.468 4.493 -0.025 RESID 2 (P): CA 63.292 63.292 63.217 0.075 RESID 2 (P): CB 32.174 32.174 32.413 -0.239 RESID 3 (R): N 121.649 121.649 120.877 0.772 RESID 3 (R): HA 4.324 4.324 4.527 -0.203 RESID 3 (R): CA 56.226 56.226 55.978 0.248 RESID 3 (R): CB 30.732 30.732 30.105 0.627 RESID 3 (R): H 8.428 8.428 8.202 0.226 RESID 4 (I): N 122.500 122.500 120.076 2.424 RESID 4 (I): HA 4.181 4.181 4.238 -0.057 RESID 4 (I): CA 60.943 60.943 61.613 -0.670 RESID 4 (I): CB 38.751 38.751 38.662 0.089 RESID 4 (I): H 8.165 8.165 7.975 0.190 RESID 5 (K): N 126.237 126.237 121.355 4.882 RESID 5 (K): HA 4.402 4.402 4.629 -0.227 RESID 5 (K): CA 56.422 56.422 55.667 0.755 RESID 5 (K): CB 33.130 33.130 33.676 -0.546 RESID 5 (K): H 8.500 8.500 7.926 0.574 RESID 6 (T): N 116.495 116.495 116.180 0.315 RESID 6 (T): HA 4.323 4.323 4.521 -0.198 RESID 6 (T): CA 61.918 61.918 62.277 -0.359 RESID 6 (T): CB 69.963 69.963 69.009 0.954 RESID 6 (T): H 8.194 8.194 8.305 -0.111 RESID 7 (R): N 124.128 124.128 122.919 1.209 RESID 7 (R): HA 4.396 4.396 4.613 -0.217 RESID 7 (R): CA 56.128 56.128 55.974 0.154 RESID 7 (R): CB 30.953 30.953 31.707 -0.754 RESID 7 (R): H 8.458 8.458 8.236 0.222 RESID 8 (R): N 123.384 123.384 122.566 0.818 RESID 8 (R): HA 4.424 4.424 4.865 -0.441 RESID 8 (R): CA 56.011 56.011 55.605 0.406 RESID 8 (R): CB 31.058 31.058 32.150 -1.092 RESID 8 (R): H 8.526 8.526 8.717 -0.191 RESID 9 (S): N 118.446 118.446 115.168 3.278 RESID 9 (S): HA 4.473 4.473 4.651 -0.178 RESID 9 (S): CA 58.568 58.568 57.989 0.579 RESID 9 (S): CB 63.986 63.986 65.037 -1.051 RESID 9 (S): H 8.450 8.450 8.168 0.282 RESID 10 (K): N 124.117 124.117 121.970 2.147 RESID 10 (K): HA 4.673 4.673 4.265 0.408 RESID 10 (K): CA 54.412 54.412 56.247 -1.835 RESID 10 (K): CB 32.693 32.693 31.479 1.214 RESID 10 (K): H 8.426 8.426 8.507 -0.081 RESID 11 (P): HA 4.360 4.360 4.460 -0.100 RESID 11 (P): CA 62.861 62.861 62.502 0.359 RESID 11 (P): CB 32.106 32.106 32.452 -0.346 RESID 12 (A): N 124.420 124.420 122.659 1.761 RESID 12 (A): HA 2.889 2.889 2.876 0.013 RESID 12 (A): CA 49.735 49.735 49.839 -0.104 RESID 12 (A): CB 18.066 18.066 16.751 1.315 RESID 12 (A): H 7.890 7.890 7.799 0.091 RESID 13 (P): HA 4.207 4.207 4.407 -0.200 RESID 13 (P): CA 62.111 62.111 61.969 0.142 RESID 13 (P): CB 32.582 32.582 32.430 0.152 RESID 14 (D): N 119.535 119.535 119.685 -0.150 RESID 14 (D): HA 4.379 4.379 4.259 0.120 RESID 14 (D): CA 56.427 56.427 57.041 -0.614 RESID 14 (D): CB 41.177 41.177 39.950 1.227 RESID 14 (D): H 8.206 8.206 8.579 -0.373 RESID 15 (G): N 113.273 113.273 107.728 5.545 RESID 15 (G): CA 45.146 45.146 46.545 -1.399 RESID 15 (G): H 8.723 8.723 8.413 0.310 RESID 16 (F): N 123.113 123.113 122.776 0.337 RESID 16 (F): HA 4.125 4.125 4.239 -0.114 RESID 16 (F): CA 60.715 60.715 59.493 1.222 RESID 16 (F): CB 39.639 39.639 39.115 0.524 RESID 16 (F): H 8.127 8.127 8.310 -0.183 RESID 17 (E): N 115.695 115.695 119.560 -3.865 RESID 17 (E): HA 3.768 3.768 3.868 -0.100 RESID 17 (E): CA 59.234 59.234 59.346 -0.112 RESID 17 (E): CB 28.495 28.495 29.282 -0.787 RESID 17 (E): H 9.088 9.088 8.108 0.980 RESID 18 (K): N 115.887 115.887 118.148 -2.261 RESID 18 (K): HA 4.165 4.165 4.064 0.101 RESID 18 (K): CA 58.249 58.249 58.984 -0.735 RESID 18 (K): CB 32.725 32.725 32.798 -0.073 RESID 18 (K): H 7.285 7.285 7.812 -0.527 RESID 19 (I): N 110.277 110.277 111.402 -1.125 RESID 19 (I): HA 4.722 4.722 4.653 0.069 RESID 19 (I): CA 61.093 61.093 59.847 1.246 RESID 19 (I): CB 39.139 39.139 38.069 1.070 RESID 19 (I): H 7.031 7.031 7.438 -0.407 RESID 20 (K): N 124.540 124.540 122.698 1.842 RESID 20 (K): HA 3.603 3.603 3.762 -0.159 RESID 20 (K): CA 60.917 60.917 59.809 1.108 RESID 20 (K): CB 30.210 30.210 30.562 -0.352 RESID 20 (K): H 7.666 7.666 7.466 0.200 RESID 21 (P): HA 4.292 4.292 4.595 -0.303 RESID 21 (P): CA 66.990 66.990 65.263 1.727 RESID 21 (P): CB 30.779 30.779 31.488 -0.709 RESID 22 (T): N 114.917 114.917 115.518 -0.601 RESID 22 (T): HA 3.866 3.866 4.089 -0.223 RESID 22 (T): CA 66.575 66.575 66.732 -0.157 RESID 22 (T): CB 68.731 68.731 68.201 0.530 RESID 22 (T): H 7.331 7.331 8.411 -1.080 RESID 23 (L): N 120.152 120.152 120.514 -0.362 RESID 23 (L): HA 4.397 4.397 3.936 0.461 RESID 23 (L): CA 58.740 58.740 57.810 0.930 RESID 23 (L): CB 40.489 40.489 41.892 -1.403 RESID 23 (L): H 7.991 7.991 7.542 0.449 RESID 24 (T): N 119.365 119.365 115.170 4.195 RESID 24 (T): HA 4.095 4.095 3.878 0.217 RESID 24 (T): CA 66.834 66.834 66.941 -0.107 RESID 24 (T): CB 68.614 68.614 68.550 0.064 RESID 24 (T): H 9.175 9.175 7.425 1.750 RESID 25 (D): N 122.865 122.865 120.926 1.939 RESID 25 (D): HA 4.483 4.483 4.370 0.113 RESID 25 (D): CA 58.158 58.158 57.146 1.012 RESID 25 (D): CB 40.329 40.329 40.797 -0.468 RESID 25 (D): H 7.714 7.714 7.681 0.033 RESID 26 (F): N 116.182 116.182 119.116 -2.934 RESID 26 (F): HA 4.457 4.457 4.139 0.318 RESID 26 (F): CA 62.531 62.531 61.808 0.723 RESID 26 (F): CB 39.468 39.468 38.870 0.598 RESID 26 (F): H 7.816 7.816 7.840 -0.024 RESID 27 (E): N 120.107 120.107 118.412 1.695 RESID 27 (E): HA 4.113 4.113 4.076 0.037 RESID 27 (E): CA 59.852 59.852 59.411 0.441 RESID 27 (E): CB 29.692 29.692 29.135 0.557 RESID 27 (E): H 8.068 8.068 7.911 0.157 RESID 28 (I): N 121.494 121.494 118.890 2.604 RESID 28 (I): HA 3.718 3.718 3.884 -0.166 RESID 28 (I): CA 65.002 65.002 64.499 0.503 RESID 28 (I): CB 38.023 38.023 38.334 -0.311 RESID 28 (I): H 8.531 8.531 7.756 0.775 RESID 29 (Q): N 118.941 118.941 120.129 -1.188 RESID 29 (Q): HA 4.180 4.180 4.136 0.044 RESID 29 (Q): CA 59.507 59.507 58.821 0.687 RESID 29 (Q): CB 29.783 29.783 28.687 1.096 RESID 29 (Q): H 8.117 8.117 7.509 0.608 RESID 30 (L): N 121.724 121.724 120.279 1.445 RESID 30 (L): HA 4.032 4.032 4.171 -0.139 RESID 30 (L): CA 58.333 58.333 57.647 0.686 RESID 30 (L): CB 42.339 42.339 42.167 0.172 RESID 30 (L): H 8.677 8.677 8.409 0.268 RESID 31 (R): N 120.629 120.629 118.720 1.909 RESID 31 (R): HA 4.105 4.105 4.014 0.091 RESID 31 (R): CA 59.340 59.340 59.383 -0.043 RESID 31 (R): CB 30.044 30.044 29.465 0.579 RESID 31 (R): H 8.227 8.227 7.991 0.236 RESID 32 (D): N 120.233 120.233 120.937 -0.704 RESID 32 (D): HA 4.484 4.484 4.435 0.049 RESID 32 (D): CA 57.199 57.199 58.320 -1.121 RESID 32 (D): CB 40.202 40.202 40.640 -0.438 RESID 32 (D): H 8.407 8.407 7.643 0.764 RESID 33 (A): N 121.939 121.939 122.248 -0.309 RESID 33 (A): HA 4.321 4.321 4.054 0.267 RESID 33 (A): CA 54.207 54.207 55.181 -0.974 RESID 33 (A): CB 18.738 18.738 18.268 0.470 RESID 33 (A): H 8.057 8.057 7.547 0.510 RESID 34 (Q): N 114.736 114.736 117.656 -2.920 RESID 34 (Q): HA 4.248 4.248 4.013 0.235 RESID 34 (Q): CA 56.567 56.567 58.963 -2.396 RESID 34 (Q): CB 29.743 29.743 28.658 1.085 RESID 34 (Q): H 7.746 7.746 8.033 -0.287 RESID 35 (K): N 120.534 120.534 119.320 1.214 RESID 35 (K): HA 4.232 4.232 4.258 -0.026 RESID 35 (K): CA 57.427 57.427 58.246 -0.819 RESID 35 (K): CB 32.887 32.887 32.788 0.099 RESID 35 (K): H 7.570 7.570 7.417 0.153 RESID 36 (D): N 120.943 120.943 120.286 0.657 RESID 36 (D): HA 4.595 4.595 4.342 0.253 RESID 36 (D): CA 54.983 54.983 57.359 -2.376 RESID 36 (D): CB 41.129 41.129 40.854 0.275 RESID 36 (D): H 8.375 8.375 8.506 -0.131 RESID 37 (K): N 122.598 122.598 118.015 4.583 RESID 37 (K): HA 4.365 4.365 3.987 0.378 RESID 37 (K): CA 56.725 56.725 57.794 -1.069 RESID 37 (K): CB 32.823 32.823 32.953 -0.130 RESID 37 (K): H 8.446 8.446 7.997 0.449 RESID 38 (S): N 115.849 115.849 111.347 4.502 RESID 38 (S): HA 4.423 4.423 4.246 0.177 RESID 38 (S): CA 59.193 59.193 59.425 -0.232 RESID 38 (S): CB 63.744 63.744 63.384 0.360 RESID 38 (S): H 8.392 8.392 7.583 0.809 RESID 39 (S): N 117.258 117.258 116.356 0.902 RESID 39 (S): HA 4.445 4.445 4.431 0.014 RESID 39 (S): CA 58.933 58.933 59.214 -0.281 RESID 39 (S): CB 63.711 63.711 63.970 -0.259 RESID 39 (S): H 8.283 8.283 8.498 -0.215 RESID 40 (K): N 122.427 122.427 123.022 -0.595 RESID 40 (K): HA 4.321 4.321 4.436 -0.115 RESID 40 (K): CA 56.847 56.847 56.071 0.776 RESID 40 (K): CB 32.764 32.764 32.159 0.605 RESID 40 (K): H 8.263 8.263 8.331 -0.068 RESID 41 (L): N 121.281 121.281 122.633 -1.352 RESID 41 (L): HA 4.308 4.308 4.400 -0.092 RESID 41 (L): CA 55.335 55.335 55.869 -0.534 RESID 41 (L): CB 42.212 42.212 42.770 -0.558 RESID 41 (L): H 8.068 8.068 8.581 -0.513 RESID 42 (A): N 123.964 123.964 120.414 3.550 RESID 42 (A): HA 4.274 4.274 4.217 0.057 RESID 42 (A): CA 52.851 52.851 52.955 -0.104 RESID 42 (A): CB 19.135 19.135 18.909 0.226 RESID 42 (A): H 8.111 8.111 8.273 -0.162 RESID 43 (A): N 122.146 122.146 122.211 -0.065 RESID 43 (A): HA 4.297 4.297 4.298 -0.001 RESID 43 (A): CA 52.727 52.727 51.891 0.836 RESID 43 (A): CB 19.318 19.318 19.571 -0.253 RESID 43 (A): H 8.101 8.101 7.690 0.411 RESID 44 (K): N 119.454 119.454 119.729 -0.275 RESID 44 (K): HA 4.349 4.349 3.905 0.444 RESID 44 (K): CA 56.267 56.267 56.484 -0.217 RESID 44 (K): CB 32.825 32.825 31.864 0.961 RESID 44 (K): H 8.198 8.198 8.330 -0.132 RESID 45 (S): N 116.660 116.660 116.132 0.528 RESID 45 (S): HA 4.368 4.368 4.401 -0.033 RESID 45 (S): CA 58.477 58.477 59.135 -0.657 RESID 45 (S): CB 64.063 64.063 64.056 0.007 RESID 45 (S): H 8.251 8.251 8.192 0.059 RESID 46 (N): N 120.516 120.516 119.931 0.585 RESID 46 (N): HA 4.361 4.361 4.300 0.061 RESID 46 (N): CA 54.657 54.657 55.917 -1.260 RESID 46 (N): CB 37.649 37.649 37.773 -0.124 RESID 46 (N): H 8.498 8.498 8.523 -0.025 RESID 47 (E): N 117.964 117.964 117.877 0.087 RESID 47 (E): HA 3.350 3.350 2.778 0.572 RESID 47 (E): CA 59.213 59.213 59.007 0.206 RESID 47 (E): CB 28.998 28.998 28.775 0.223 RESID 47 (E): H 8.016 8.016 8.292 -0.276 RESID 48 (Q): N 119.468 119.468 119.067 0.401 RESID 48 (Q): HA 4.250 4.250 4.040 0.210 RESID 48 (Q): CA 58.529 58.529 58.261 0.268 RESID 48 (Q): CB 28.902 28.902 28.162 0.740 RESID 48 (Q): H 7.892 7.892 7.387 0.505 RESID 49 (L): N 120.145 120.145 119.862 0.283 RESID 49 (L): HA 4.232 4.232 4.042 0.190 RESID 49 (L): CA 57.479 57.479 57.533 -0.054 RESID 49 (L): CB 41.391 41.391 41.555 -0.164 RESID 49 (L): H 7.699 7.699 7.299 0.400 RESID 50 (W): N 119.596 119.596 118.013 1.583 RESID 50 (W): HA 4.520 4.520 4.401 0.119 RESID 50 (W): CA 58.353 58.353 58.189 0.164 RESID 50 (W): CB 28.880 28.880 27.933 0.947 RESID 50 (W): H 8.385 8.385 7.902 0.483 RESID 51 (E): N 119.362 119.362 118.124 1.238 RESID 51 (E): HA 4.145 4.145 4.154 -0.009 RESID 51 (E): CA 60.035 60.035 59.842 0.193 RESID 51 (E): CB 29.675 29.675 29.053 0.622 RESID 51 (E): H 8.223 8.223 7.887 0.336 RESID 52 (I): N 119.018 119.018 119.514 -0.496 RESID 52 (I): HA 3.673 3.673 3.763 -0.090 RESID 52 (I): CA 65.511 65.511 65.174 0.337 RESID 52 (I): CB 38.532 38.532 37.965 0.567 RESID 52 (I): H 7.801 7.801 7.171 0.630 RESID 53 (M): N 118.133 118.133 117.642 0.491 RESID 53 (M): HA 4.452 4.452 4.093 0.359 RESID 53 (M): CA 58.216 58.216 58.293 -0.077 RESID 53 (M): CB 31.838 31.838 31.639 0.199 RESID 53 (M): H 8.411 8.411 8.177 0.234 RESID 54 (Q): N 120.855 120.855 119.038 1.817 RESID 54 (Q): HA 4.333 4.333 3.969 0.364 RESID 54 (Q): CA 59.004 59.004 59.315 -0.311 RESID 54 (Q): CB 27.824 27.824 28.747 -0.923 RESID 54 (Q): H 8.860 8.860 8.192 0.668 RESID 55 (L): N 122.788 122.788 118.711 4.077 RESID 55 (L): HA 4.302 4.302 4.234 0.068 RESID 55 (L): CA 58.685 58.685 57.934 0.751 RESID 55 (L): CB 42.695 42.695 41.811 0.884 RESID 55 (L): H 8.298 8.298 7.844 0.454 RESID 56 (H): N 118.426 118.426 118.189 0.237 RESID 56 (H): HA 4.317 4.317 4.251 0.066 RESID 56 (H): CA 60.732 60.732 60.051 0.681 RESID 56 (H): CB 30.530 30.530 29.477 1.053 RESID 56 (H): H 8.416 8.416 7.971 0.445 RESID 57 (H): N 121.197 121.197 119.685 1.512 RESID 57 (H): HA 4.318 4.318 4.470 -0.152 RESID 57 (H): CA 60.739 60.739 58.888 1.851 RESID 57 (H): CB 28.726 28.726 30.083 -1.357 RESID 57 (H): H 8.608 8.608 8.092 0.516 RESID 58 (Q): N 118.739 118.739 119.267 -0.528 RESID 58 (Q): HA 4.202 4.202 4.175 0.027 RESID 58 (Q): CA 59.507 59.507 59.439 0.068 RESID 58 (Q): CB 29.111 29.111 28.976 0.135 RESID 58 (Q): H 9.206 9.206 8.053 1.153 RESID 59 (R): N 122.498 122.498 120.107 2.391 RESID 59 (R): HA 3.437 3.437 3.652 -0.215 RESID 59 (R): CA 60.361 60.361 59.779 0.582 RESID 59 (R): H 8.623 8.623 8.751 -0.128 RESID 60 (S): N 114.930 114.930 115.215 -0.285 RESID 60 (S): HA 4.515 4.515 4.211 0.304 RESID 60 (S): CA 64.832 64.832 61.590 3.242 RESID 60 (S): CB 63.583 63.583 63.065 0.518 RESID 60 (S): H 7.993 7.993 8.559 -0.566 RESID 61 (R): N 124.417 124.417 122.769 1.648 RESID 61 (R): HA 4.204 4.204 4.171 0.033 RESID 61 (R): CA 58.852 58.852 59.686 -0.834 RESID 61 (R): CB 29.077 29.077 30.215 -1.138 RESID 61 (R): H 9.569 9.569 8.405 1.164 RESID 62 (Y): N 124.484 124.484 120.865 3.619 RESID 62 (Y): HA 4.676 4.676 4.266 0.410 RESID 62 (Y): CA 61.006 61.006 62.056 -1.050 RESID 62 (Y): CB 38.392 38.392 38.700 -0.308 RESID 62 (Y): H 8.622 8.622 8.499 0.123 RESID 63 (I): N 119.789 119.789 119.070 0.719 RESID 63 (I): HA 3.492 3.492 3.795 -0.303 RESID 63 (I): CA 65.693 65.693 65.483 0.210 RESID 63 (I): CB 38.023 38.023 38.333 -0.310 RESID 63 (I): H 7.588 7.588 8.187 -0.599 RESID 64 (Y): N 120.485 120.485 121.337 -0.852 RESID 64 (Y): HA 4.577 4.577 4.400 0.177 RESID 64 (Y): CA 61.759 61.759 62.031 -0.272 RESID 64 (Y): CB 39.772 39.772 38.303 1.469 RESID 64 (Y): H 9.166 9.166 9.201 -0.035 RESID 65 (T): N 117.072 117.072 116.695 0.377 RESID 65 (T): HA 3.562 3.562 3.967 -0.405 RESID 65 (T): CA 67.016 67.016 66.863 0.153 RESID 65 (T): CB 68.711 68.711 69.068 -0.357 RESID 65 (T): H 8.987 8.987 8.408 0.579 RESID 66 (L): N 122.107 122.107 121.553 0.554 RESID 66 (L): HA 3.782 3.782 4.236 -0.454 RESID 66 (L): CA 58.476 58.476 58.084 0.392 RESID 66 (L): CB 43.183 43.183 40.975 2.208 RESID 66 (L): H 8.286 8.286 7.670 0.616 RESID 67 (Y): N 115.264 115.264 119.236 -3.972 RESID 67 (Y): HA 4.344 4.344 4.085 0.259 RESID 67 (Y): CA 60.830 60.830 61.658 -0.828 RESID 67 (Y): CB 40.376 40.376 39.493 0.882 RESID 67 (Y): H 7.983 7.983 8.443 -0.460 RESID 68 (Y): N 113.945 113.945 116.361 -2.416 RESID 68 (Y): HA 3.699 3.699 4.225 -0.526 RESID 68 (Y): CA 62.030 62.030 60.456 1.574 RESID 68 (Y): CB 38.046 38.046 38.754 -0.708 RESID 68 (Y): H 8.297 8.297 7.615 0.682 RESID 69 (K): N 114.346 114.346 118.645 -4.299 RESID 69 (K): HA 4.564 4.564 4.325 0.239 RESID 69 (K): CA 56.821 56.821 57.002 -0.181 RESID 69 (K): CB 31.980 31.980 33.140 -1.160 RESID 69 (K): H 7.084 7.084 7.475 -0.391 RESID 70 (R): N 114.676 114.676 119.219 -4.543 RESID 70 (R): HA 4.251 4.251 4.149 0.102 RESID 70 (R): CA 56.314 56.314 57.125 -0.811 RESID 70 (R): CB 31.128 31.128 30.719 0.409 RESID 70 (R): H 8.178 8.178 8.122 0.056 RESID 71 (K): N 115.371 115.371 115.741 -0.370 RESID 71 (K): HA 4.036 4.036 3.773 0.263 RESID 71 (K): CA 57.121 57.121 57.114 0.007 RESID 71 (K): CB 28.897 28.897 30.457 -1.560 RESID 71 (K): H 6.843 6.843 7.736 -0.893 RESID 72 (A): N 117.701 117.701 121.417 -3.716 RESID 72 (A): HA 4.395 4.395 4.424 -0.029 RESID 72 (A): CA 52.597 52.597 51.788 0.809 RESID 72 (A): CB 21.560 21.560 19.789 1.771 RESID 72 (A): H 8.560 8.560 7.779 0.781 RESID 73 (I): N 107.605 107.605 117.745 -10.140 RESID 73 (I): CB 42.724 42.724 40.941 1.783 RESID 73 (I): H 7.074 7.074 7.472 -0.398 RESID 74 (S): N 118.425 118.425 117.367 1.058 RESID 74 (S): HA 4.484 4.484 4.899 -0.415 RESID 74 (S): CA 57.082 57.082 57.343 -0.261 RESID 74 (S): CB 65.396 65.396 65.099 0.297 RESID 74 (S): H 8.797 8.797 8.439 0.358 RESID 75 (K): N 121.891 121.891 125.455 -3.564 RESID 75 (K): HA 3.851 3.851 4.211 -0.360 RESID 75 (K): CA 59.624 59.624 60.255 -0.631 RESID 75 (K): CB 32.368 32.368 32.548 -0.180 RESID 75 (K): H 9.024 9.024 9.119 -0.095 RESID 76 (D): N 115.908 115.908 118.691 -2.783 RESID 76 (D): HA 4.423 4.423 4.406 0.017 RESID 76 (D): CA 57.362 57.362 57.752 -0.390 RESID 76 (D): CB 40.391 40.391 40.209 0.182 RESID 76 (D): H 8.161 8.161 8.502 -0.341 RESID 77 (L): N 121.705 121.705 121.195 0.510 RESID 77 (L): HA 4.180 4.180 4.116 0.064 RESID 77 (L): CA 57.818 57.818 57.839 -0.021 RESID 77 (L): H 8.345 8.345 7.687 0.658 RESID 78 (Y): N 121.511 121.511 119.890 1.621 RESID 78 (Y): HA 3.789 3.789 3.988 -0.199 RESID 78 (Y): CA 62.857 62.857 60.782 2.075 RESID 78 (Y): CB 38.369 38.369 37.735 0.634 RESID 78 (Y): H 8.598 8.598 8.700 -0.102 RESID 79 (D): N 117.189 117.189 119.616 -2.427 RESID 79 (D): HA 4.066 4.066 4.022 0.044 RESID 79 (D): CA 57.219 57.219 56.948 0.271 RESID 79 (D): CB 40.003 40.003 40.589 -0.586 RESID 79 (D): H 9.106 9.106 8.545 0.561 RESID 80 (W): N 123.400 123.400 122.487 0.913 RESID 80 (W): HA 4.160 4.160 4.112 0.048 RESID 80 (W): CA 62.368 62.368 61.801 0.567 RESID 80 (W): CB 29.969 29.969 29.305 0.664 RESID 80 (W): H 7.931 7.931 8.566 -0.635 RESID 81 (L): N 119.674 119.674 119.017 0.657 RESID 81 (L): HA 3.971 3.971 2.628 1.343 RESID 81 (L): CA 58.294 58.294 57.746 0.548 RESID 81 (L): CB 41.818 41.818 41.539 0.279 RESID 81 (L): H 8.814 8.814 8.154 0.660 RESID 82 (I): N 118.746 118.746 118.898 -0.152 RESID 82 (I): HA 3.861 3.861 3.860 0.001 RESID 82 (I): CA 62.734 62.734 64.789 -2.055 RESID 82 (I): CB 36.236 36.236 37.719 -1.484 RESID 82 (I): H 7.886 7.886 7.549 0.337 RESID 83 (K): N 124.819 124.819 118.843 5.976 RESID 83 (K): HA 3.911 3.911 4.081 -0.170 RESID 83 (K): CA 59.643 59.643 58.005 1.638 RESID 83 (K): CB 32.027 32.027 32.378 -0.351 RESID 83 (K): H 8.224 8.224 7.890 0.334 RESID 84 (E): N 115.404 115.404 117.694 -2.290 RESID 84 (E): HA 3.841 3.841 4.339 -0.498 RESID 84 (E): CA 55.582 55.582 54.484 1.097 RESID 84 (E): CB 29.459 29.459 28.954 0.505 RESID 84 (E): H 8.138 8.138 7.231 0.907 RESID 85 (K): N 111.563 111.563 118.285 -6.722 RESID 85 (K): HA 3.820 3.820 4.049 -0.229 RESID 85 (K): CA 57.890 57.890 57.189 0.701 RESID 85 (K): CB 28.005 28.005 30.500 -2.494 RESID 85 (K): H 7.719 7.719 7.745 -0.026 RESID 86 (Y): N 116.916 116.916 119.939 -3.023 RESID 86 (Y): HA 4.137 4.137 4.526 -0.389 RESID 86 (Y): CA 61.228 61.228 58.934 2.294 RESID 86 (Y): CB 39.535 39.535 40.174 -0.639 RESID 86 (Y): H 8.521 8.521 8.062 0.459 RESID 87 (A): N 113.715 113.715 118.613 -4.898 RESID 87 (A): HA 4.738 4.738 4.475 0.263 RESID 87 (A): CA 49.121 49.121 50.490 -1.369 RESID 87 (A): CB 23.295 23.295 22.202 1.093 RESID 87 (A): H 6.959 6.959 7.820 -0.861 RESID 88 (D): N 119.344 119.344 120.765 -1.421 RESID 88 (D): HA 4.544 4.544 4.914 -0.370 RESID 88 (D): CA 52.714 52.714 52.998 -0.284 RESID 88 (D): CB 41.845 41.845 42.991 -1.146 RESID 88 (D): H 7.870 7.870 8.669 -0.799 RESID 89 (K): N 125.312 125.312 126.427 -1.115 RESID 89 (K): HA 3.834 3.834 4.060 -0.226 RESID 89 (K): CA 59.409 59.409 59.834 -0.425 RESID 89 (K): CB 32.848 32.848 32.536 0.312 RESID 89 (K): H 8.467 8.467 8.782 -0.315 RESID 90 (L): N 119.899 119.899 120.531 -0.632 RESID 90 (L): HA 4.023 4.023 4.003 0.020 RESID 90 (L): CA 57.049 57.049 57.963 -0.914 RESID 90 (L): CB 41.099 41.099 41.697 -0.598 RESID 90 (L): H 8.076 8.076 8.001 0.075 RESID 91 (L): N 123.148 123.148 120.417 2.731 RESID 91 (L): HA 3.498 3.498 3.720 -0.222 RESID 91 (L): CA 56.971 56.971 57.767 -0.796 RESID 91 (L): CB 41.823 41.823 41.657 0.167 RESID 91 (L): H 7.120 7.120 7.651 -0.531 RESID 92 (I): N 116.780 116.780 118.584 -1.804 RESID 92 (I): HA 3.265 3.265 3.587 -0.322 RESID 92 (I): CA 65.178 65.178 65.273 -0.095 RESID 92 (I): CB 38.209 38.209 37.622 0.587 RESID 92 (I): H 7.384 7.384 7.702 -0.318 RESID 93 (A): N 117.061 117.061 122.089 -5.028 RESID 93 (A): HA 3.930 3.930 4.019 -0.089 RESID 93 (A): CA 54.839 54.839 55.414 -0.575 RESID 93 (A): CB 18.125 18.125 18.168 -0.043 RESID 93 (A): H 7.437 7.437 8.742 -1.305 RESID 94 (K): N 116.036 116.036 119.010 -2.974 RESID 94 (K): HA 3.803 3.803 3.654 0.149 RESID 94 (K): CA 56.945 56.945 58.543 -1.598 RESID 94 (K): CB 31.047 31.047 31.616 -0.570 RESID 94 (K): H 7.012 7.012 7.786 -0.774 RESID 95 (W): N 118.700 118.700 116.929 1.771 RESID 95 (W): HA 4.814 4.814 4.548 0.266 RESID 95 (W): CA 57.136 57.136 58.984 -1.848 RESID 95 (W): CB 28.171 28.171 28.916 -0.745 RESID 95 (W): H 7.611 7.611 7.498 0.113 RESID 96 (R): N 113.031 113.031 116.403 -3.372 RESID 96 (R): HA 4.233 4.233 4.311 -0.078 RESID 96 (R): CA 56.234 56.234 56.953 -0.719 RESID 96 (R): CB 30.245 30.245 29.965 0.280 RESID 96 (R): H 7.066 7.066 7.357 -0.291 RESID 97 (K): N 123.252 123.252 119.508 3.744 RESID 97 (K): HA 4.634 4.634 4.282 0.352 RESID 97 (K): CA 54.937 54.937 57.063 -2.126 RESID 97 (K): CB 34.166 34.166 32.707 1.459 RESID 97 (K): H 8.467 8.467 8.024 0.443 RESID 98 (T): N 119.993 119.993 114.919 5.074 RESID 98 (T): HA 4.224 4.224 4.462 -0.238 RESID 98 (T): CA 64.670 64.670 62.449 2.221 RESID 98 (T): CB 69.200 69.200 69.217 -0.017 RESID 98 (T): H 8.329 8.329 8.241 0.088 RESID 99 (G): N 116.645 116.645 115.617 1.028 RESID 99 (G): CA 45.047 45.047 44.948 0.099 RESID 99 (G): H 9.273 9.273 8.762 0.511 RESID 100 (Y): N 120.784 120.784 121.890 -1.106 RESID 100 (Y): HA 4.704 4.704 4.576 0.128 RESID 100 (Y): CA 57.697 57.697 56.125 1.572 RESID 100 (Y): CB 39.413 39.413 36.195 3.218 RESID 100 (Y): H 8.457 8.457 8.076 0.381 RESID 101 (E): N 119.482 119.482 122.022 -2.540 RESID 101 (E): HA 4.601 4.601 4.339 0.262 RESID 101 (E): CA 61.207 61.207 57.909 3.298 RESID 101 (E): CB 29.648 29.648 30.251 -0.603 RESID 101 (E): H 9.836 9.836 7.949 1.887 RESID 102 (K): N 115.179 115.179 121.032 -5.853 RESID 102 (K): HA 4.295 4.295 4.534 -0.239 RESID 102 (K): CA 54.207 54.207 55.182 -0.975 RESID 102 (K): CB 32.489 32.489 32.092 0.397 RESID 102 (K): H 8.291 8.291 7.873 0.418 RESID 103 (L): N 119.637 119.637 122.867 -3.230 RESID 103 (L): HA 4.385 4.385 4.792 -0.407 RESID 103 (L): CA 56.549 56.549 54.330 2.219 RESID 103 (L): CB 43.864 43.864 44.228 -0.364 RESID 103 (L): H 7.642 7.642 8.252 -0.610 RESID 104 (C): N 129.651 129.651 121.310 8.341 RESID 104 (C): HA 4.498 4.498 4.903 -0.405 RESID 104 (C): CA 58.076 58.076 58.566 -0.490 RESID 104 (C): CB 32.301 32.301 28.247 4.054 RESID 104 (C): H 8.638 8.638 8.900 -0.262 RESID 105 (C): N 120.206 120.206 118.234 1.972 RESID 105 (C): HA 4.806 4.806 4.788 0.018 RESID 105 (C): CA 58.271 58.271 56.941 1.330 RESID 105 (C): CB 32.062 32.062 30.008 2.054 RESID 105 (C): H 8.158 8.158 8.037 0.121 RESID 106 (L): N 115.513 115.513 120.870 -5.357 RESID 106 (L): HA 4.054 4.054 4.223 -0.169 RESID 106 (L): CA 56.110 56.110 56.482 -0.372 RESID 106 (L): CB 41.227 41.227 42.318 -1.091 RESID 106 (L): H 8.466 8.466 8.106 0.360 RESID 107 (R): N 122.711 122.711 119.713 2.998 RESID 107 (R): HA 3.993 3.993 4.345 -0.352 RESID 107 (R): CA 58.311 58.311 56.348 1.963 RESID 107 (R): CB 28.965 28.965 29.441 -0.475 RESID 107 (R): H 8.131 8.131 8.124 0.007 RESID 108 (C): N 119.055 119.055 118.979 0.076 RESID 108 (C): HA 4.101 4.101 4.721 -0.620 RESID 108 (C): CA 63.936 63.936 57.848 6.088 RESID 108 (C): CB 30.934 30.934 27.143 3.791 RESID 108 (C): H 8.010 8.010 8.136 -0.126 RESID 109 (I): N 107.315 107.315 112.593 -5.278 RESID 109 (I): HA 4.684 4.684 4.498 0.186 RESID 109 (I): CA 60.483 60.483 61.364 -0.881 RESID 109 (I): CB 38.320 38.320 38.524 -0.204 RESID 109 (I): H 7.105 7.105 7.643 -0.538 RESID 110 (Q): N 122.468 122.468 119.641 2.827 RESID 110 (Q): HA 4.268 4.268 4.646 -0.378 RESID 110 (Q): CA 55.981 55.981 54.465 1.516 RESID 110 (Q): CB 29.656 29.656 32.632 -2.976 RESID 110 (Q): H 7.156 7.156 7.784 -0.628 RESID 111 (K): N 124.650 124.650 123.927 0.723 RESID 111 (K): HA 4.246 4.246 4.303 -0.057 RESID 111 (K): CA 56.546 56.546 57.313 -0.767 RESID 111 (K): CB 32.846 32.846 33.525 -0.679 RESID 111 (K): H 8.522 8.522 8.721 -0.199 RESID 112 (N): N 120.972 120.972 115.741 5.231 RESID 112 (N): HA 4.778 4.778 4.448 0.330 RESID 112 (N): CA 52.902 52.902 54.627 -1.725 RESID 112 (N): CB 39.328 39.328 38.419 0.909 RESID 112 (N): H 8.360 8.360 8.136 0.224 RESID 113 (E): N 121.710 121.710 121.232 0.478 RESID 113 (E): HA 4.248 4.248 4.530 -0.282 RESID 113 (E): CA 58.611 58.611 56.070 2.541 RESID 113 (E): CB 29.590 29.590 29.839 -0.249 RESID 113 (E): H 9.023 9.023 8.524 0.499 RESID 114 (T): N 112.186 112.186 117.030 -4.844 RESID 114 (T): HA 4.321 4.321 4.558 -0.237 RESID 114 (T): CA 63.161 63.161 60.426 2.735 RESID 114 (T): CB 69.481 69.481 70.031 -0.550 RESID 114 (T): H 8.112 8.112 8.225 -0.113 RESID 115 (N): N 119.112 119.112 117.913 1.199 RESID 115 (N): HA 4.829 4.829 4.779 0.050 RESID 115 (N): CA 53.110 53.110 52.869 0.241 RESID 115 (N): CB 38.659 38.659 38.855 -0.196 RESID 115 (N): H 8.047 8.047 8.479 -0.432 RESID 116 (N): N 117.175 117.175 118.832 -1.657 RESID 116 (N): HA 4.615 4.615 4.800 -0.185 RESID 116 (N): CA 53.965 53.965 53.876 0.089 RESID 116 (N): CB 38.173 38.173 39.380 -1.207 RESID 116 (N): H 8.364 8.364 8.195 0.169 RESID 117 (G): N 107.294 107.294 110.846 -3.552 RESID 117 (G): CA 45.882 45.882 45.018 0.864 RESID 117 (G): H 8.264 8.264 8.261 0.003 RESID 118 (S): N 115.475 115.475 119.415 -3.940 RESID 118 (S): HA 4.586 4.586 4.680 -0.094 RESID 118 (S): CA 57.974 57.974 57.662 0.312 RESID 118 (S): CB 64.479 64.479 65.244 -0.765 RESID 118 (S): H 7.905 7.905 8.322 -0.417 RESID 119 (T): N 111.360 111.360 114.969 -3.609 RESID 119 (T): HA 4.450 4.450 3.957 0.493 RESID 119 (T): CA 61.215 61.215 63.437 -2.222 RESID 119 (T): CB 70.569 70.569 68.613 1.956 RESID 119 (T): H 8.044 8.044 8.321 -0.277 RESID 120 (C): N 122.708 122.708 120.138 2.570 RESID 120 (C): HA 4.255 4.255 4.798 -0.543 RESID 120 (C): CA 61.469 61.469 57.089 4.380 RESID 120 (C): CB 30.892 30.892 29.848 1.044 RESID 120 (C): H 8.045 8.045 8.381 -0.336 RESID 121 (I): N 132.463 132.463 123.416 9.047 RESID 121 (I): HA 4.025 4.025 3.837 0.188 RESID 121 (I): CA 63.353 63.353 63.281 0.072 RESID 121 (I): CB 38.222 38.222 38.243 -0.021 RESID 121 (I): H 8.237 8.237 8.503 -0.266 RESID 122 (C): N 123.931 123.931 117.504 6.427 RESID 122 (C): HA 4.233 4.233 3.708 0.525 RESID 122 (C): CA 60.230 60.230 60.297 -0.067 RESID 122 (C): CB 30.602 30.602 25.646 4.956 RESID 122 (C): H 9.355 9.355 7.728 1.627 RESID 123 (R): N 119.561 119.561 122.217 -2.656 RESID 123 (R): HA 4.150 4.150 4.368 -0.218 RESID 123 (R): CA 53.177 53.177 57.707 -4.530 RESID 123 (R): CB 27.961 27.961 30.458 -2.497 RESID 123 (R): H 7.677 7.677 7.621 0.056 RESID 124 (V): N 122.794 122.794 121.425 1.369 RESID 124 (V): HA 4.081 4.081 3.934 0.147 RESID 124 (V): CA 60.647 60.647 61.180 -0.533 RESID 124 (V): CB 32.857 32.857 31.195 1.662 RESID 124 (V): H 7.578 7.578 7.413 0.165 RESID 125 (P): HA 4.263 4.263 4.513 -0.250 RESID 125 (P): CA 63.268 63.268 62.293 0.975 RESID 125 (P): CB 32.379 32.379 32.701 -0.322 RESID 126 (R): N 128.350 128.350 121.387 6.963 RESID 126 (R): HA 3.912 3.912 3.972 -0.060 RESID 126 (R): CA 59.653 59.653 59.225 0.428 RESID 126 (R): CB 29.339 29.339 29.380 -0.041 RESID 126 (R): H 9.534 9.534 8.861 0.673 RESID 127 (A): N 119.169 119.169 121.405 -2.236 RESID 127 (A): HA 4.192 4.192 4.059 0.133 RESID 127 (A): CA 55.227 55.227 54.990 0.237 RESID 127 (A): CB 18.363 18.363 17.799 0.565 RESID 127 (A): H 9.263 9.263 8.420 0.843 RESID 128 (Q): N 117.345 117.345 118.583 -1.238 RESID 128 (Q): HA 4.209 4.209 4.047 0.162 RESID 128 (Q): CA 58.506 58.506 58.545 -0.039 RESID 128 (Q): CB 28.220 28.220 28.188 0.032 RESID 128 (Q): H 7.448 7.448 8.272 -0.824 RESID 129 (L): N 120.561 120.561 119.935 0.626 RESID 129 (L): HA 4.088 4.088 3.881 0.207 RESID 129 (L): CA 57.952 57.952 57.877 0.075 RESID 129 (L): CB 41.817 41.817 41.807 0.010 RESID 129 (L): H 7.622 7.622 7.584 0.038 RESID 130 (E): N 119.122 119.122 118.596 0.526 RESID 130 (E): HA 3.956 3.956 3.878 0.078 RESID 130 (E): CA 59.353 59.353 59.789 -0.437 RESID 130 (E): CB 29.337 29.337 29.220 0.117 RESID 130 (E): H 8.656 8.656 8.024 0.632 RESID 131 (E): N 121.469 121.469 118.854 2.615 RESID 131 (E): HA 4.163 4.163 4.015 0.148 RESID 131 (E): CA 59.288 59.288 59.497 -0.209 RESID 131 (E): CB 29.422 29.422 29.405 0.017 RESID 131 (E): H 7.922 7.922 7.747 0.175 RESID 132 (E): N 119.241 119.241 119.627 -0.386 RESID 132 (E): HA 3.998 3.998 4.088 -0.090 RESID 132 (E): CA 59.327 59.327 59.249 0.078 RESID 132 (E): CB 29.421 29.421 29.344 0.077 RESID 132 (E): H 8.099 8.099 7.641 0.458 RESID 133 (A): N 121.302 121.302 122.144 -0.842 RESID 133 (A): HA 4.053 4.053 4.050 0.003 RESID 133 (A): CA 54.973 54.973 55.180 -0.207 RESID 133 (A): CB 18.154 18.154 18.462 -0.308 RESID 133 (A): H 7.795 7.795 7.516 0.279 RESID 134 (R): N 118.757 118.757 117.767 0.990 RESID 134 (R): HA 4.143 4.143 4.077 0.066 RESID 134 (R): CA 59.438 59.438 59.320 0.118 RESID 134 (R): CB 30.148 30.148 30.218 -0.070 RESID 134 (R): H 8.145 8.145 8.292 -0.147 RESID 135 (K): N 119.496 119.496 119.662 -0.166 RESID 135 (K): HA 4.073 4.073 4.183 -0.110 RESID 135 (K): CA 59.327 59.327 58.533 0.794 RESID 135 (K): CB 32.539 32.539 32.621 -0.082 RESID 135 (K): H 8.036 8.036 7.730 0.306 RESID 136 (K): N 116.645 116.645 117.578 -0.933 RESID 136 (K): HA 4.362 4.362 4.471 -0.109 RESID 136 (K): CA 56.575 56.575 55.139 1.437 RESID 136 (K): CB 33.629 33.629 32.337 1.292 RESID 136 (K): H 7.682 7.682 7.613 0.069 RESID 137 (G): N 109.349 109.349 109.162 0.187 RESID 137 (G): CA 46.358 46.358 46.251 0.107 RESID 137 (G): H 8.064 8.064 7.799 0.265 RESID 138 (T): N 112.870 112.870 112.171 0.699 RESID 138 (T): HA 4.735 4.735 4.649 0.086 RESID 138 (T): CA 59.308 59.308 60.407 -1.099 RESID 138 (T): CB 70.755 70.755 70.270 0.484 RESID 138 (T): H 8.111 8.111 8.129 -0.018 RESID 139 (Q): N 118.177 118.177 119.173 -0.996 RESID 139 (Q): HA 4.609 4.609 4.713 -0.104 RESID 139 (Q): CA 54.435 54.435 55.035 -0.600 RESID 139 (Q): CB 30.777 30.777 31.171 -0.394 RESID 139 (Q): H 8.227 8.227 8.297 -0.070 RESID 140 (V): N 123.601 123.601 118.699 4.902 RESID 140 (V): HA 3.790 3.790 4.355 -0.565 RESID 140 (V): CA 63.934 63.934 61.560 2.374 RESID 140 (V): CB 32.154 32.154 34.651 -2.497 RESID 140 (V): H 8.839 8.839 8.209 0.630 RESID 141 (S): HA 4.524 4.524 4.577 -0.053 RESID 141 (S): CA 57.841 57.841 58.665 -0.824 RESID 141 (S): CB 64.174 64.174 63.630 0.544 RESID 142 (F): N 123.726 123.726 125.996 -2.270 RESID 142 (F): HA 4.458 4.458 4.739 -0.281 RESID 142 (F): CA 58.673 58.673 57.964 0.709 RESID 142 (F): CB 40.055 40.055 40.721 -0.666 RESID 142 (F): H 7.534 7.534 8.368 -0.834 RESID 143 (H): N 126.548 126.548 119.272 7.276 RESID 143 (H): HA 4.336 4.336 4.416 -0.080 RESID 143 (H): CA 56.837 56.837 56.338 0.499 RESID 143 (H): CB 31.949 31.949 31.720 0.229 RESID 143 (H): H 8.308 8.308 7.227 1.081 RESID 144 (Q): N 115.094 115.094 116.009 -0.915 RESID 144 (Q): HA 4.433 4.433 4.818 -0.385 RESID 144 (Q): CA 54.210 54.210 53.614 0.596 RESID 144 (Q): CB 32.925 32.925 31.846 1.079 RESID 144 (Q): H 7.203 7.203 7.024 0.179 RESID 145 (C): N 123.088 123.088 119.159 3.929 RESID 145 (C): HA 4.961 4.961 4.898 0.063 RESID 145 (C): CA 57.978 57.978 57.218 0.760 RESID 145 (C): CB 33.555 33.555 29.746 3.809 RESID 145 (C): H 8.668 8.668 8.687 -0.019 RESID 146 (V): N 113.265 113.265 121.196 -7.931 RESID 146 (V): HA 4.238 4.238 4.256 -0.018 RESID 146 (V): CA 64.001 64.001 64.852 -0.851 RESID 146 (V): CB 32.157 32.157 32.170 -0.013 RESID 146 (V): H 8.198 8.198 8.485 -0.287 RESID 147 (H): N 120.556 120.556 117.291 3.265 RESID 147 (H): HA 4.604 4.604 4.373 0.231 RESID 147 (H): CA 58.708 58.708 58.521 0.187 RESID 147 (H): CB 32.204 32.204 29.429 2.775 RESID 147 (H): H 7.151 7.151 8.445 -1.294 RESID 148 (C): N 112.110 112.110 112.933 -0.823 RESID 148 (C): HA 4.889 4.889 4.159 0.730 RESID 148 (C): CA 57.952 57.952 55.554 2.398 RESID 148 (C): CB 32.956 32.956 30.168 2.788 RESID 148 (C): H 7.413 7.413 7.124 0.289 RESID 149 (G): N 112.797 112.797 107.948 4.849 RESID 149 (G): CA 45.327 45.327 44.457 0.870 RESID 149 (G): H 6.949 6.949 8.196 -1.247 RESID 150 (C): N 127.277 127.277 120.648 6.629 RESID 150 (C): HA 3.932 3.932 4.550 -0.618 RESID 150 (C): CA 61.362 61.362 57.216 4.146 RESID 150 (C): CB 30.632 30.632 29.627 1.005 RESID 150 (C): H 8.240 8.240 7.216 1.024 RESID 151 (R): N 125.476 125.476 127.623 -2.147 RESID 151 (R): HA 4.775 4.775 4.463 0.312 RESID 151 (R): CA 56.164 56.164 54.775 1.389 RESID 151 (R): CB 30.354 30.354 28.634 1.720 RESID 151 (R): H 8.492 8.492 8.637 -0.145 RESID 152 (G): N 117.275 117.275 108.627 8.648 RESID 152 (G): CA 45.523 45.523 45.759 -0.236 RESID 152 (G): H 9.812 9.812 7.851 1.961 RESID 153 (C): N 126.187 126.187 119.224 6.963 RESID 153 (C): HA 4.842 4.842 4.789 0.053 RESID 153 (C): CA 57.130 57.130 55.638 1.492 RESID 153 (C): CB 31.368 31.368 27.247 4.122 RESID 153 (C): H 8.930 8.930 8.239 0.691 RESID 154 (A): N 125.869 125.869 127.217 -1.348 RESID 154 (A): HA 4.159 4.159 5.065 -0.906 RESID 154 (A): CA 53.187 53.187 50.978 2.209 RESID 154 (A): CB 18.937 18.937 21.120 -2.183 RESID 154 (A): H 8.616 8.616 8.564 0.052 RESID 155 (S): N 116.724 116.724 117.306 -0.582 RESID 155 (S): HA 4.283 4.283 4.524 -0.241 RESID 155 (S): CA 60.136 60.136 59.773 0.363 RESID 155 (S): CB 63.575 63.575 63.948 -0.373 RESID 155 (S): H 9.358 9.358 8.702 0.656 RESID 156 (T): N 111.893 111.893 115.990 -4.097 RESID 156 (T): HA 4.358 4.358 4.484 -0.126 RESID 156 (T): CA 61.264 61.264 62.541 -1.277 RESID 156 (T): CB 69.999 69.999 69.008 0.991 RESID 156 (T): H 7.638 7.638 7.859 -0.221 N HA C CA CB H RESID 1 (S): 1.584 0.251 ----- 0.366 -0.658 0.278 RESID 2 (P): ----- -0.025 ----- 0.075 -0.239 ----- RESID 3 (R): 0.772 -0.203 ----- 0.248 0.627 0.226 RESID 4 (I): 2.424 -0.057 ----- -0.670 0.089 0.190 RESID 5 (K): 4.882 -0.227 ----- 0.755 -0.546 0.574 RESID 6 (T): 0.315 -0.198 ----- -0.359 0.954 -0.111 RESID 7 (R): 1.209 -0.217 ----- 0.154 -0.754 0.222 RESID 8 (R): 0.818 -0.441 ----- 0.406 -1.092 -0.191 RESID 9 (S): 3.278 -0.178 ----- 0.579 -1.051 0.282 RESID 10 (K): 2.147 0.408 ----- -1.835 1.214 -0.081 RESID 11 (P): ----- -0.100 ----- 0.359 -0.346 ----- RESID 12 (A): 1.761 0.013 ----- -0.104 1.315 0.091 RESID 13 (P): ----- -0.200 ----- 0.142 0.152 ----- RESID 14 (D): -0.150 0.120 ----- -0.614 1.227 -0.373 RESID 15 (G): 5.545 ----- ----- -1.399 ----- 0.310 RESID 16 (F): 0.337 -0.114 ----- 1.222 0.524 -0.183 RESID 17 (E): -3.865 -0.100 ----- -0.112 -0.787 0.980 RESID 18 (K): -2.261 0.101 ----- -0.735 -0.073 -0.527 RESID 19 (I): -1.125 0.069 ----- 1.246 1.070 -0.407 RESID 20 (K): 1.842 -0.159 ----- 1.108 -0.352 0.200 RESID 21 (P): ----- -0.303 ----- 1.727 -0.709 ----- RESID 22 (T): -0.601 -0.223 ----- -0.157 0.530 -1.080 RESID 23 (L): -0.362 0.461 ----- 0.930 -1.403 0.449 RESID 24 (T): 4.195 0.217 ----- -0.107 0.064 1.750 RESID 25 (D): 1.939 0.113 ----- 1.012 -0.468 0.033 RESID 26 (F): -2.934 0.318 ----- 0.723 0.598 -0.024 RESID 27 (E): 1.695 0.037 ----- 0.441 0.557 0.157 RESID 28 (I): 2.604 -0.166 ----- 0.503 -0.311 0.775 RESID 29 (Q): -1.188 0.044 ----- 0.687 1.096 0.608 RESID 30 (L): 1.445 -0.139 ----- 0.686 0.172 0.268 RESID 31 (R): 1.909 0.091 ----- -0.043 0.579 0.236 RESID 32 (D): -0.704 0.049 ----- -1.121 -0.438 0.764 RESID 33 (A): -0.309 0.267 ----- -0.974 0.470 0.510 RESID 34 (Q): -2.920 0.235 ----- -2.396 1.085 -0.287 RESID 35 (K): 1.214 -0.026 ----- -0.819 0.099 0.153 RESID 36 (D): 0.657 0.253 ----- -2.376 0.275 -0.131 RESID 37 (K): 4.583 0.378 ----- -1.069 -0.130 0.449 RESID 38 (S): 4.502 0.177 ----- -0.232 0.360 0.809 RESID 39 (S): 0.902 0.014 ----- -0.281 -0.259 -0.215 RESID 40 (K): -0.595 -0.115 ----- 0.776 0.605 -0.068 RESID 41 (L): -1.352 -0.092 ----- -0.534 -0.558 -0.513 RESID 42 (A): 3.550 0.057 ----- -0.104 0.226 -0.162 RESID 43 (A): -0.065 -0.001 ----- 0.836 -0.253 0.411 RESID 44 (K): -0.275 0.444 ----- -0.217 0.961 -0.132 RESID 45 (S): 0.528 -0.033 ----- -0.657 0.007 0.059 RESID 46 (N): 0.585 0.061 ----- -1.260 -0.124 -0.025 RESID 47 (E): 0.087 0.572 ----- 0.206 0.223 -0.276 RESID 48 (Q): 0.401 0.210 ----- 0.268 0.740 0.505 RESID 49 (L): 0.283 0.190 ----- -0.054 -0.164 0.400 RESID 50 (W): 1.583 0.119 ----- 0.164 0.947 0.483 RESID 51 (E): 1.238 -0.009 ----- 0.193 0.622 0.336 RESID 52 (I): -0.496 -0.090 ----- 0.337 0.567 0.630 RESID 53 (M): 0.491 0.359 ----- -0.077 0.199 0.234 RESID 54 (Q): 1.817 0.364 ----- -0.311 -0.923 0.668 RESID 55 (L): 4.077 0.068 ----- 0.751 0.884 0.454 RESID 56 (H): 0.237 0.066 ----- 0.681 1.053 0.445 RESID 57 (H): 1.512 -0.152 ----- 1.851 -1.357 0.516 RESID 58 (Q): -0.528 0.027 ----- 0.068 0.135 1.153 RESID 59 (R): 2.391 -0.215 ----- 0.582 ----- -0.128 RESID 60 (S): -0.285 0.304 ----- 3.242 0.518 -0.566 RESID 61 (R): 1.648 0.033 ----- -0.834 -1.138 1.164 RESID 62 (Y): 3.619 0.410 ----- -1.050 -0.308 0.123 RESID 63 (I): 0.719 -0.303 ----- 0.210 -0.310 -0.599 RESID 64 (Y): -0.852 0.177 ----- -0.272 1.469 -0.035 RESID 65 (T): 0.377 -0.405 ----- 0.153 -0.357 0.579 RESID 66 (L): 0.554 -0.454 ----- 0.392 2.208 0.616 RESID 67 (Y): -3.972 0.259 ----- -0.828 0.882 -0.460 RESID 68 (Y): -2.416 -0.526 ----- 1.574 -0.708 0.682 RESID 69 (K): -4.299 0.239 ----- -0.181 -1.160 -0.391 RESID 70 (R): -4.543 0.102 ----- -0.811 0.409 0.056 RESID 71 (K): -0.370 0.263 ----- 0.007 -1.560 -0.893 RESID 72 (A): -3.716 -0.029 ----- 0.809 1.771 0.781 RESID 73 (I): -10.140 ----- ----- ----- 1.783 -0.398 RESID 74 (S): 1.058 -0.415 ----- -0.261 0.297 0.358 RESID 75 (K): -3.564 -0.360 ----- -0.631 -0.180 -0.095 RESID 76 (D): -2.783 0.017 ----- -0.390 0.182 -0.341 RESID 77 (L): 0.510 0.064 ----- -0.021 ----- 0.658 RESID 78 (Y): 1.621 -0.199 ----- 2.075 0.634 -0.102 RESID 79 (D): -2.427 0.044 ----- 0.271 -0.586 0.561 RESID 80 (W): 0.913 0.048 ----- 0.567 0.664 -0.635 RESID 81 (L): 0.657 1.343 ----- 0.548 0.279 0.660 RESID 82 (I): -0.152 0.001 ----- -2.055 -1.484 0.337 RESID 83 (K): 5.976 -0.170 ----- 1.638 -0.351 0.334 RESID 84 (E): -2.290 -0.498 ----- 1.097 0.505 0.907 RESID 85 (K): -6.722 -0.229 ----- 0.701 -2.494 -0.026 RESID 86 (Y): -3.023 -0.389 ----- 2.294 -0.639 0.459 RESID 87 (A): -4.898 0.263 ----- -1.369 1.093 -0.861 RESID 88 (D): -1.421 -0.370 ----- -0.284 -1.146 -0.799 RESID 89 (K): -1.115 -0.226 ----- -0.425 0.312 -0.315 RESID 90 (L): -0.632 0.020 ----- -0.914 -0.598 0.075 RESID 91 (L): 2.731 -0.222 ----- -0.796 0.167 -0.531 RESID 92 (I): -1.804 -0.322 ----- -0.095 0.587 -0.318 RESID 93 (A): -5.028 -0.089 ----- -0.575 -0.043 -1.305 RESID 94 (K): -2.974 0.149 ----- -1.598 -0.570 -0.774 RESID 95 (W): 1.771 0.266 ----- -1.848 -0.745 0.113 RESID 96 (R): -3.372 -0.078 ----- -0.719 0.280 -0.291 RESID 97 (K): 3.744 0.352 ----- -2.126 1.459 0.443 RESID 98 (T): 5.074 -0.238 ----- 2.221 -0.017 0.088 RESID 99 (G): 1.028 ----- ----- 0.099 ----- 0.511 RESID 100 (Y): -1.106 0.128 ----- 1.572 3.218 0.381 RESID 101 (E): -2.540 0.262 ----- 3.298 -0.603 1.887 RESID 102 (K): -5.853 -0.239 ----- -0.975 0.397 0.418 RESID 103 (L): -3.230 -0.407 ----- 2.219 -0.364 -0.610 RESID 104 (C): 8.341 -0.405 ----- -0.490 4.054 -0.262 RESID 105 (C): 1.972 0.018 ----- 1.330 2.054 0.121 RESID 106 (L): -5.357 -0.169 ----- -0.372 -1.091 0.360 RESID 107 (R): 2.998 -0.352 ----- 1.963 -0.475 0.007 RESID 108 (C): 0.076 -0.620 ----- 6.088 3.791 -0.126 RESID 109 (I): -5.278 0.186 ----- -0.881 -0.204 -0.538 RESID 110 (Q): 2.827 -0.378 ----- 1.516 -2.976 -0.628 RESID 111 (K): 0.723 -0.057 ----- -0.767 -0.679 -0.199 RESID 112 (N): 5.231 0.330 ----- -1.725 0.909 0.224 RESID 113 (E): 0.478 -0.282 ----- 2.541 -0.249 0.499 RESID 114 (T): -4.844 -0.237 ----- 2.735 -0.550 -0.113 RESID 115 (N): 1.199 0.050 ----- 0.241 -0.196 -0.432 RESID 116 (N): -1.657 -0.185 ----- 0.089 -1.207 0.169 RESID 117 (G): -3.552 ----- ----- 0.864 ----- 0.003 RESID 118 (S): -3.940 -0.094 ----- 0.312 -0.765 -0.417 RESID 119 (T): -3.609 0.493 ----- -2.222 1.956 -0.277 RESID 120 (C): 2.570 -0.543 ----- 4.380 1.044 -0.336 RESID 121 (I): 9.047 0.188 ----- 0.072 -0.021 -0.266 RESID 122 (C): 6.427 0.525 ----- -0.067 4.956 1.627 RESID 123 (R): -2.656 -0.218 ----- -4.530 -2.497 0.056 RESID 124 (V): 1.369 0.147 ----- -0.533 1.662 0.165 RESID 125 (P): ----- -0.250 ----- 0.975 -0.322 ----- RESID 126 (R): 6.963 -0.060 ----- 0.428 -0.041 0.673 RESID 127 (A): -2.236 0.133 ----- 0.237 0.565 0.843 RESID 128 (Q): -1.238 0.162 ----- -0.039 0.032 -0.824 RESID 129 (L): 0.626 0.207 ----- 0.075 0.010 0.038 RESID 130 (E): 0.526 0.078 ----- -0.437 0.117 0.632 RESID 131 (E): 2.615 0.148 ----- -0.209 0.017 0.175 RESID 132 (E): -0.386 -0.090 ----- 0.078 0.077 0.458 RESID 133 (A): -0.842 0.003 ----- -0.207 -0.308 0.279 RESID 134 (R): 0.990 0.066 ----- 0.118 -0.070 -0.147 RESID 135 (K): -0.166 -0.110 ----- 0.794 -0.082 0.306 RESID 136 (K): -0.933 -0.109 ----- 1.437 1.292 0.069 RESID 137 (G): 0.187 ----- ----- 0.107 ----- 0.265 RESID 138 (T): 0.699 0.086 ----- -1.099 0.484 -0.018 RESID 139 (Q): -0.996 -0.104 ----- -0.600 -0.394 -0.070 RESID 140 (V): 4.902 -0.565 ----- 2.374 -2.497 0.630 RESID 141 (S): ----- -0.053 ----- -0.824 0.544 ----- RESID 142 (F): -2.270 -0.281 ----- 0.709 -0.666 -0.834 RESID 143 (H): 7.276 -0.080 ----- 0.499 0.229 1.081 RESID 144 (Q): -0.915 -0.385 ----- 0.596 1.079 0.179 RESID 145 (C): 3.929 0.063 ----- 0.760 3.809 -0.019 RESID 146 (V): -7.931 -0.018 ----- -0.851 -0.013 -0.287 RESID 147 (H): 3.265 0.231 ----- 0.187 2.775 -1.294 RESID 148 (C): -0.823 0.730 ----- 2.398 2.788 0.289 RESID 149 (G): 4.849 ----- ----- 0.870 ----- -1.247 RESID 150 (C): 6.629 -0.618 ----- 4.146 1.005 1.024 RESID 151 (R): -2.147 0.312 ----- 1.389 1.720 -0.145 RESID 152 (G): 8.648 ----- ----- -0.236 ----- 1.961 RESID 153 (C): 6.963 0.053 ----- 1.492 4.122 0.691 RESID 154 (A): -1.348 -0.906 ----- 2.209 -2.183 0.052 RESID 155 (S): -0.582 -0.241 ----- 0.363 -0.373 0.656 RESID 156 (T): -4.097 -0.126 ----- -1.277 0.991 -0.221 DATA CS_STAT_INFO N RMS: 3.262 ppm Count: 150 Average Difference: -0.284 +/- 3.261 ppm DATA CS_STAT_INFO HA RMS: 0.319 ppm Count: 163 Average Difference: 0.002 +/- 0.320 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.341 ppm Count: 156 Average Difference: -0.210 +/- 1.329 ppm DATA CS_STAT_INFO CB RMS: 1.251 ppm Count: 148 Average Difference: -0.238 +/- 1.232 ppm DATA CS_STAT_INFO HN RMS: 0.579 ppm Count: 150 Average Difference: -0.123 +/- 0.567 ppm ############################################################################ For conformer 29: Atom Original Corrected SPARTA Difference RESID 0 (G): CA 43.750 43.750 44.810 -1.060 RESID 1 (S): N 117.201 117.201 118.243 -1.042 RESID 1 (S): HA 4.809 4.809 4.750 0.059 RESID 1 (S): CA 56.525 56.525 57.319 -0.794 RESID 1 (S): CB 63.385 63.385 64.602 -1.217 RESID 1 (S): H 8.381 8.381 8.248 0.133 RESID 2 (P): HA 4.468 4.468 4.685 -0.217 RESID 2 (P): CA 63.292 63.292 62.989 0.303 RESID 2 (P): CB 32.174 32.174 31.889 0.285 RESID 3 (R): N 121.649 121.649 124.436 -2.787 RESID 3 (R): HA 4.324 4.324 4.733 -0.409 RESID 3 (R): CA 56.226 56.226 55.096 1.130 RESID 3 (R): CB 30.732 30.732 32.111 -1.379 RESID 3 (R): H 8.428 8.428 8.454 -0.026 RESID 4 (I): N 122.500 122.500 120.837 1.663 RESID 4 (I): HA 4.181 4.181 4.380 -0.199 RESID 4 (I): CA 60.943 60.943 60.840 0.103 RESID 4 (I): CB 38.751 38.751 39.508 -0.757 RESID 4 (I): H 8.165 8.165 8.326 -0.161 RESID 5 (K): N 126.237 126.237 125.444 0.793 RESID 5 (K): HA 4.402 4.402 4.615 -0.213 RESID 5 (K): CA 56.422 56.422 56.517 -0.095 RESID 5 (K): CB 33.130 33.130 33.277 -0.147 RESID 5 (K): H 8.500 8.500 8.502 -0.002 RESID 6 (T): N 116.495 116.495 118.921 -2.426 RESID 6 (T): HA 4.323 4.323 4.436 -0.113 RESID 6 (T): CA 61.918 61.918 62.568 -0.650 RESID 6 (T): CB 69.963 69.963 69.002 0.961 RESID 6 (T): H 8.194 8.194 8.484 -0.290 RESID 7 (R): N 124.128 124.128 121.592 2.536 RESID 7 (R): HA 4.396 4.396 4.603 -0.207 RESID 7 (R): CA 56.128 56.128 56.227 -0.099 RESID 7 (R): CB 30.953 30.953 31.561 -0.608 RESID 7 (R): H 8.458 8.458 8.004 0.454 RESID 8 (R): N 123.384 123.384 122.990 0.394 RESID 8 (R): HA 4.424 4.424 4.609 -0.185 RESID 8 (R): CA 56.011 56.011 56.181 -0.170 RESID 8 (R): CB 31.058 31.058 32.395 -1.337 RESID 8 (R): H 8.526 8.526 8.740 -0.214 RESID 9 (S): N 118.446 118.446 118.164 0.282 RESID 9 (S): HA 4.473 4.473 4.486 -0.013 RESID 9 (S): CA 58.568 58.568 58.740 -0.172 RESID 9 (S): CB 63.986 63.986 64.056 -0.070 RESID 9 (S): H 8.450 8.450 8.746 -0.296 RESID 10 (K): N 124.117 124.117 123.442 0.675 RESID 10 (K): HA 4.673 4.673 4.971 -0.298 RESID 10 (K): CA 54.412 54.412 54.069 0.343 RESID 10 (K): CB 32.693 32.693 33.992 -1.299 RESID 10 (K): H 8.426 8.426 8.312 0.114 RESID 11 (P): HA 4.360 4.360 4.468 -0.108 RESID 11 (P): CA 62.861 62.861 62.809 0.052 RESID 11 (P): CB 32.106 32.106 32.667 -0.561 RESID 12 (A): N 124.420 124.420 122.974 1.446 RESID 12 (A): HA 2.889 2.889 3.432 -0.543 RESID 12 (A): CA 49.735 49.735 48.555 1.180 RESID 12 (A): CB 18.066 18.066 17.553 0.513 RESID 12 (A): H 7.890 7.890 7.758 0.132 RESID 13 (P): HA 4.207 4.207 4.474 -0.267 RESID 13 (P): CA 62.111 62.111 61.985 0.126 RESID 13 (P): CB 32.582 32.582 32.244 0.338 RESID 14 (D): N 119.535 119.535 120.659 -1.124 RESID 14 (D): HA 4.379 4.379 4.295 0.084 RESID 14 (D): CA 56.427 56.427 57.885 -1.458 RESID 14 (D): CB 41.177 41.177 40.386 0.791 RESID 14 (D): H 8.206 8.206 8.639 -0.433 RESID 15 (G): N 113.273 113.273 108.115 5.158 RESID 15 (G): CA 45.146 45.146 46.770 -1.623 RESID 15 (G): H 8.723 8.723 8.451 0.272 RESID 16 (F): N 123.113 123.113 122.719 0.394 RESID 16 (F): HA 4.125 4.125 4.273 -0.148 RESID 16 (F): CA 60.715 60.715 59.406 1.309 RESID 16 (F): CB 39.639 39.639 39.103 0.536 RESID 16 (F): H 8.127 8.127 8.335 -0.208 RESID 17 (E): N 115.695 115.695 119.373 -3.678 RESID 17 (E): HA 3.768 3.768 3.814 -0.046 RESID 17 (E): CA 59.234 59.234 59.367 -0.133 RESID 17 (E): CB 28.495 28.495 29.355 -0.860 RESID 17 (E): H 9.088 9.088 8.200 0.888 RESID 18 (K): N 115.887 115.887 117.144 -1.257 RESID 18 (K): HA 4.165 4.165 4.070 0.095 RESID 18 (K): CA 58.249 58.249 58.802 -0.553 RESID 18 (K): CB 32.725 32.725 32.950 -0.226 RESID 18 (K): H 7.285 7.285 7.781 -0.496 RESID 19 (I): N 110.277 110.277 110.825 -0.548 RESID 19 (I): HA 4.722 4.722 4.738 -0.016 RESID 19 (I): CA 61.093 61.093 59.788 1.305 RESID 19 (I): CB 39.139 39.139 38.256 0.883 RESID 19 (I): H 7.031 7.031 7.518 -0.487 RESID 20 (K): N 124.540 124.540 122.610 1.930 RESID 20 (K): HA 3.603 3.603 3.851 -0.248 RESID 20 (K): CA 60.917 60.917 59.889 1.028 RESID 20 (K): CB 30.210 30.210 30.461 -0.251 RESID 20 (K): H 7.666 7.666 7.490 0.176 RESID 21 (P): HA 4.292 4.292 4.573 -0.281 RESID 21 (P): CA 66.990 66.990 65.353 1.637 RESID 21 (P): CB 30.779 30.779 31.548 -0.769 RESID 22 (T): N 114.917 114.917 115.065 -0.148 RESID 22 (T): HA 3.866 3.866 4.035 -0.169 RESID 22 (T): CA 66.575 66.575 66.394 0.181 RESID 22 (T): CB 68.731 68.731 68.529 0.202 RESID 22 (T): H 7.331 7.331 8.255 -0.924 RESID 23 (L): N 120.152 120.152 120.481 -0.329 RESID 23 (L): HA 4.397 4.397 4.146 0.251 RESID 23 (L): CA 58.740 58.740 57.834 0.906 RESID 23 (L): CB 40.489 40.489 41.902 -1.413 RESID 23 (L): H 7.991 7.991 7.659 0.332 RESID 24 (T): N 119.365 119.365 116.413 2.952 RESID 24 (T): HA 4.095 4.095 3.903 0.192 RESID 24 (T): CA 66.834 66.834 66.955 -0.121 RESID 24 (T): CB 68.614 68.614 68.367 0.247 RESID 24 (T): H 9.175 9.175 7.519 1.656 RESID 25 (D): N 122.865 122.865 122.018 0.847 RESID 25 (D): HA 4.483 4.483 4.340 0.143 RESID 25 (D): CA 58.158 58.158 58.087 0.071 RESID 25 (D): CB 40.329 40.329 40.442 -0.113 RESID 25 (D): H 7.714 7.714 7.818 -0.104 RESID 26 (F): N 116.182 116.182 118.403 -2.221 RESID 26 (F): HA 4.457 4.457 4.146 0.311 RESID 26 (F): CA 62.531 62.531 61.864 0.667 RESID 26 (F): CB 39.468 39.468 38.944 0.524 RESID 26 (F): H 7.816 7.816 7.813 0.003 RESID 27 (E): N 120.107 120.107 118.883 1.224 RESID 27 (E): HA 4.113 4.113 4.040 0.072 RESID 27 (E): CA 59.852 59.852 59.715 0.137 RESID 27 (E): CB 29.692 29.692 29.091 0.601 RESID 27 (E): H 8.068 8.068 7.936 0.132 RESID 28 (I): N 121.494 121.494 120.131 1.363 RESID 28 (I): HA 3.718 3.718 3.760 -0.042 RESID 28 (I): CA 65.002 65.002 64.798 0.204 RESID 28 (I): CB 38.023 38.023 38.012 0.011 RESID 28 (I): H 8.531 8.531 7.507 1.024 RESID 29 (Q): N 118.941 118.941 119.984 -1.043 RESID 29 (Q): HA 4.180 4.180 4.057 0.123 RESID 29 (Q): CA 59.507 59.507 58.695 0.812 RESID 29 (Q): CB 29.783 29.783 28.652 1.131 RESID 29 (Q): H 8.117 8.117 7.452 0.665 RESID 30 (L): N 121.724 121.724 121.078 0.646 RESID 30 (L): HA 4.032 4.032 4.001 0.031 RESID 30 (L): CA 58.333 58.333 58.355 -0.022 RESID 30 (L): CB 42.339 42.339 41.925 0.414 RESID 30 (L): H 8.677 8.677 8.772 -0.095 RESID 31 (R): N 120.629 120.629 118.792 1.837 RESID 31 (R): HA 4.105 4.105 3.885 0.220 RESID 31 (R): CA 59.340 59.340 60.251 -0.911 RESID 31 (R): CB 30.044 30.044 29.704 0.340 RESID 31 (R): H 8.227 8.227 8.358 -0.131 RESID 32 (D): N 120.233 120.233 120.210 0.023 RESID 32 (D): HA 4.484 4.484 4.360 0.124 RESID 32 (D): CA 57.199 57.199 58.027 -0.828 RESID 32 (D): CB 40.202 40.202 40.363 -0.161 RESID 32 (D): H 8.407 8.407 7.705 0.702 RESID 33 (A): N 121.939 121.939 122.182 -0.243 RESID 33 (A): HA 4.321 4.321 3.886 0.435 RESID 33 (A): CA 54.207 54.207 55.276 -1.069 RESID 33 (A): CB 18.738 18.738 18.416 0.322 RESID 33 (A): H 8.057 8.057 7.491 0.566 RESID 34 (Q): N 114.736 114.736 116.821 -2.085 RESID 34 (Q): HA 4.248 4.248 4.026 0.222 RESID 34 (Q): CA 56.567 56.567 58.857 -2.290 RESID 34 (Q): CB 29.743 29.743 28.517 1.226 RESID 34 (Q): H 7.746 7.746 8.598 -0.852 RESID 35 (K): N 120.534 120.534 119.004 1.530 RESID 35 (K): HA 4.232 4.232 4.268 -0.036 RESID 35 (K): CA 57.427 57.427 58.414 -0.987 RESID 35 (K): CB 32.887 32.887 32.527 0.360 RESID 35 (K): H 7.570 7.570 7.988 -0.418 RESID 36 (D): N 120.943 120.943 120.757 0.186 RESID 36 (D): HA 4.595 4.595 4.318 0.277 RESID 36 (D): CA 54.983 54.983 57.801 -2.818 RESID 36 (D): CB 41.129 41.129 40.932 0.197 RESID 36 (D): H 8.375 8.375 8.667 -0.292 RESID 37 (K): N 122.598 122.598 117.480 5.118 RESID 37 (K): HA 4.365 4.365 4.535 -0.170 RESID 37 (K): CA 56.725 56.725 57.003 -0.278 RESID 37 (K): CB 32.823 32.823 32.684 0.139 RESID 37 (K): H 8.446 8.446 7.657 0.789 RESID 38 (S): N 115.849 115.849 113.711 2.138 RESID 38 (S): HA 4.423 4.423 4.289 0.134 RESID 38 (S): CA 59.193 59.193 60.612 -1.419 RESID 38 (S): CB 63.744 63.744 63.716 0.028 RESID 38 (S): H 8.392 8.392 7.899 0.493 RESID 39 (S): N 117.258 117.258 114.794 2.464 RESID 39 (S): HA 4.445 4.445 4.474 -0.029 RESID 39 (S): CA 58.933 58.933 59.576 -0.643 RESID 39 (S): CB 63.711 63.711 64.254 -0.543 RESID 39 (S): H 8.283 8.283 7.824 0.459 RESID 40 (K): N 122.427 122.427 123.330 -0.903 RESID 40 (K): HA 4.321 4.321 4.513 -0.192 RESID 40 (K): CA 56.847 56.847 55.557 1.290 RESID 40 (K): CB 32.764 32.764 33.210 -0.446 RESID 40 (K): H 8.263 8.263 7.472 0.791 RESID 41 (L): N 121.281 121.281 127.523 -6.242 RESID 41 (L): HA 4.308 4.308 4.823 -0.515 RESID 41 (L): CA 55.335 55.335 54.936 0.399 RESID 41 (L): CB 42.212 42.212 42.337 -0.125 RESID 41 (L): H 8.068 8.068 8.921 -0.853 RESID 42 (A): N 123.964 123.964 122.370 1.594 RESID 42 (A): HA 4.274 4.274 4.422 -0.148 RESID 42 (A): CA 52.851 52.851 52.492 0.359 RESID 42 (A): CB 19.135 19.135 19.503 -0.368 RESID 42 (A): H 8.111 8.111 8.196 -0.085 RESID 43 (A): N 122.146 122.146 121.674 0.472 RESID 43 (A): HA 4.297 4.297 4.521 -0.224 RESID 43 (A): CA 52.727 52.727 51.527 1.200 RESID 43 (A): CB 19.318 19.318 19.880 -0.562 RESID 43 (A): H 8.101 8.101 7.727 0.374 RESID 44 (K): N 119.454 119.454 120.397 -0.943 RESID 44 (K): HA 4.349 4.349 3.911 0.438 RESID 44 (K): CA 56.267 56.267 56.777 -0.510 RESID 44 (K): CB 32.825 32.825 30.690 2.135 RESID 44 (K): H 8.198 8.198 8.646 -0.448 RESID 45 (S): N 116.660 116.660 113.529 3.131 RESID 45 (S): HA 4.368 4.368 4.278 0.090 RESID 45 (S): CA 58.477 58.477 59.055 -0.578 RESID 45 (S): CB 64.063 64.063 64.383 -0.320 RESID 45 (S): H 8.251 8.251 8.400 -0.149 RESID 46 (N): N 120.516 120.516 120.649 -0.133 RESID 46 (N): HA 4.361 4.361 4.266 0.095 RESID 46 (N): CA 54.657 54.657 56.286 -1.629 RESID 46 (N): CB 37.649 37.649 37.959 -0.310 RESID 46 (N): H 8.498 8.498 8.593 -0.095 RESID 47 (E): N 117.964 117.964 117.812 0.152 RESID 47 (E): HA 3.350 3.350 3.016 0.334 RESID 47 (E): CA 59.213 59.213 58.813 0.400 RESID 47 (E): CB 28.998 28.998 28.888 0.110 RESID 47 (E): H 8.016 8.016 8.211 -0.195 RESID 48 (Q): N 119.468 119.468 119.301 0.167 RESID 48 (Q): HA 4.250 4.250 4.052 0.198 RESID 48 (Q): CA 58.529 58.529 58.336 0.193 RESID 48 (Q): CB 28.902 28.902 27.917 0.985 RESID 48 (Q): H 7.892 7.892 7.260 0.632 RESID 49 (L): N 120.145 120.145 119.717 0.428 RESID 49 (L): HA 4.232 4.232 3.995 0.237 RESID 49 (L): CA 57.479 57.479 57.596 -0.117 RESID 49 (L): CB 41.391 41.391 41.543 -0.152 RESID 49 (L): H 7.699 7.699 7.421 0.278 RESID 50 (W): N 119.596 119.596 117.316 2.280 RESID 50 (W): HA 4.520 4.520 4.442 0.078 RESID 50 (W): CA 58.353 58.353 58.006 0.347 RESID 50 (W): CB 28.880 28.880 28.177 0.703 RESID 50 (W): H 8.385 8.385 7.704 0.681 RESID 51 (E): N 119.362 119.362 119.599 -0.237 RESID 51 (E): HA 4.145 4.145 4.159 -0.014 RESID 51 (E): CA 60.035 60.035 59.517 0.518 RESID 51 (E): CB 29.675 29.675 29.370 0.305 RESID 51 (E): H 8.223 8.223 7.835 0.388 RESID 52 (I): N 119.018 119.018 119.463 -0.445 RESID 52 (I): HA 3.673 3.673 3.759 -0.086 RESID 52 (I): CA 65.511 65.511 65.156 0.355 RESID 52 (I): CB 38.532 38.532 38.085 0.447 RESID 52 (I): H 7.801 7.801 7.442 0.359 RESID 53 (M): N 118.133 118.133 117.480 0.653 RESID 53 (M): HA 4.452 4.452 4.062 0.390 RESID 53 (M): CA 58.216 58.216 58.248 -0.032 RESID 53 (M): CB 31.838 31.838 31.603 0.235 RESID 53 (M): H 8.411 8.411 7.926 0.485 RESID 54 (Q): N 120.855 120.855 118.254 2.601 RESID 54 (Q): HA 4.333 4.333 3.985 0.348 RESID 54 (Q): CA 59.004 59.004 59.215 -0.211 RESID 54 (Q): CB 27.824 27.824 28.704 -0.880 RESID 54 (Q): H 8.860 8.860 8.165 0.695 RESID 55 (L): N 122.788 122.788 119.036 3.752 RESID 55 (L): HA 4.302 4.302 4.252 0.050 RESID 55 (L): CA 58.685 58.685 57.681 1.004 RESID 55 (L): CB 42.695 42.695 41.794 0.901 RESID 55 (L): H 8.298 8.298 7.798 0.500 RESID 56 (H): N 118.426 118.426 118.178 0.248 RESID 56 (H): HA 4.317 4.317 4.151 0.166 RESID 56 (H): CA 60.732 60.732 59.913 0.819 RESID 56 (H): CB 30.530 30.530 29.503 1.027 RESID 56 (H): H 8.416 8.416 7.889 0.527 RESID 57 (H): N 121.197 121.197 119.516 1.681 RESID 57 (H): HA 4.318 4.318 4.448 -0.130 RESID 57 (H): CA 60.739 60.739 58.586 2.153 RESID 57 (H): CB 28.726 28.726 30.090 -1.364 RESID 57 (H): H 8.608 8.608 7.996 0.612 RESID 58 (Q): N 118.739 118.739 118.692 0.047 RESID 58 (Q): HA 4.202 4.202 4.142 0.060 RESID 58 (Q): CA 59.507 59.507 59.239 0.268 RESID 58 (Q): CB 29.111 29.111 28.506 0.605 RESID 58 (Q): H 9.206 9.206 8.115 1.091 RESID 59 (R): N 122.498 122.498 119.545 2.953 RESID 59 (R): HA 3.437 3.437 3.851 -0.414 RESID 59 (R): CA 60.361 60.361 58.766 1.595 RESID 59 (R): H 8.623 8.623 8.344 0.279 RESID 60 (S): N 114.930 114.930 115.011 -0.081 RESID 60 (S): HA 4.515 4.515 4.265 0.250 RESID 60 (S): CA 64.832 64.832 61.512 3.320 RESID 60 (S): CB 63.583 63.583 63.016 0.567 RESID 60 (S): H 7.993 7.993 8.519 -0.526 RESID 61 (R): N 124.417 124.417 122.756 1.661 RESID 61 (R): HA 4.204 4.204 4.191 0.013 RESID 61 (R): CA 58.852 58.852 59.625 -0.773 RESID 61 (R): CB 29.077 29.077 30.298 -1.221 RESID 61 (R): H 9.569 9.569 8.593 0.976 RESID 62 (Y): N 124.484 124.484 121.318 3.166 RESID 62 (Y): HA 4.676 4.676 4.305 0.371 RESID 62 (Y): CA 61.006 61.006 62.339 -1.333 RESID 62 (Y): CB 38.392 38.392 38.699 -0.307 RESID 62 (Y): H 8.622 8.622 8.509 0.113 RESID 63 (I): N 119.789 119.789 118.969 0.820 RESID 63 (I): HA 3.492 3.492 3.777 -0.285 RESID 63 (I): CA 65.693 65.693 65.519 0.174 RESID 63 (I): CB 38.023 38.023 38.308 -0.285 RESID 63 (I): H 7.588 7.588 8.178 -0.590 RESID 64 (Y): N 120.485 120.485 121.299 -0.814 RESID 64 (Y): HA 4.577 4.577 4.347 0.230 RESID 64 (Y): CA 61.759 61.759 61.975 -0.216 RESID 64 (Y): CB 39.772 39.772 38.494 1.278 RESID 64 (Y): H 9.166 9.166 9.243 -0.077 RESID 65 (T): N 117.072 117.072 116.510 0.562 RESID 65 (T): HA 3.562 3.562 3.931 -0.369 RESID 65 (T): CA 67.016 67.016 66.715 0.301 RESID 65 (T): CB 68.711 68.711 68.725 -0.015 RESID 65 (T): H 8.987 8.987 8.754 0.233 RESID 66 (L): N 122.107 122.107 120.937 1.170 RESID 66 (L): HA 3.782 3.782 4.261 -0.479 RESID 66 (L): CA 58.476 58.476 58.043 0.433 RESID 66 (L): CB 43.183 43.183 40.881 2.302 RESID 66 (L): H 8.286 8.286 7.669 0.617 RESID 67 (Y): N 115.264 115.264 119.460 -4.196 RESID 67 (Y): HA 4.344 4.344 4.069 0.275 RESID 67 (Y): CA 60.830 60.830 61.670 -0.840 RESID 67 (Y): CB 40.376 40.376 39.389 0.987 RESID 67 (Y): H 7.983 7.983 8.255 -0.273 RESID 68 (Y): N 113.945 113.945 115.746 -1.801 RESID 68 (Y): HA 3.699 3.699 4.192 -0.493 RESID 68 (Y): CA 62.030 62.030 60.884 1.146 RESID 68 (Y): CB 38.046 38.046 38.919 -0.873 RESID 68 (Y): H 8.297 8.297 7.741 0.556 RESID 69 (K): N 114.346 114.346 118.405 -4.059 RESID 69 (K): HA 4.564 4.564 4.345 0.219 RESID 69 (K): CA 56.821 56.821 57.008 -0.187 RESID 69 (K): CB 31.980 31.980 33.097 -1.117 RESID 69 (K): H 7.084 7.084 7.427 -0.343 RESID 70 (R): N 114.676 114.676 118.556 -3.880 RESID 70 (R): HA 4.251 4.251 4.074 0.177 RESID 70 (R): CA 56.314 56.314 56.962 -0.648 RESID 70 (R): CB 31.128 31.128 30.318 0.810 RESID 70 (R): H 8.178 8.178 8.099 0.079 RESID 71 (K): N 115.371 115.371 114.971 0.400 RESID 71 (K): HA 4.036 4.036 3.759 0.277 RESID 71 (K): CA 57.121 57.121 57.312 -0.191 RESID 71 (K): CB 28.897 28.897 30.047 -1.150 RESID 71 (K): H 6.843 6.843 7.780 -0.937 RESID 72 (A): N 117.701 117.701 120.907 -3.206 RESID 72 (A): HA 4.395 4.395 4.439 -0.044 RESID 72 (A): CA 52.597 52.597 51.849 0.749 RESID 72 (A): CB 21.560 21.560 19.851 1.709 RESID 72 (A): H 8.560 8.560 7.571 0.989 RESID 73 (I): N 107.605 107.605 117.184 -9.579 RESID 73 (I): CB 42.724 42.724 41.248 1.476 RESID 73 (I): H 7.074 7.074 7.466 -0.392 RESID 74 (S): N 118.425 118.425 117.958 0.467 RESID 74 (S): HA 4.484 4.484 4.901 -0.417 RESID 74 (S): CA 57.082 57.082 56.846 0.235 RESID 74 (S): CB 65.396 65.396 64.976 0.420 RESID 74 (S): H 8.797 8.797 8.519 0.278 RESID 75 (K): N 121.891 121.891 125.154 -3.263 RESID 75 (K): HA 3.851 3.851 4.219 -0.368 RESID 75 (K): CA 59.624 59.624 60.071 -0.447 RESID 75 (K): CB 32.368 32.368 32.468 -0.100 RESID 75 (K): H 9.024 9.024 9.157 -0.133 RESID 76 (D): N 115.908 115.908 118.541 -2.633 RESID 76 (D): HA 4.423 4.423 4.402 0.021 RESID 76 (D): CA 57.362 57.362 57.587 -0.225 RESID 76 (D): CB 40.391 40.391 40.376 0.015 RESID 76 (D): H 8.161 8.161 8.551 -0.390 RESID 77 (L): N 121.705 121.705 121.459 0.246 RESID 77 (L): HA 4.180 4.180 4.138 0.042 RESID 77 (L): CA 57.818 57.818 57.807 0.011 RESID 77 (L): H 8.345 8.345 7.755 0.590 RESID 78 (Y): N 121.511 121.511 119.985 1.526 RESID 78 (Y): HA 3.789 3.789 4.028 -0.239 RESID 78 (Y): CA 62.857 62.857 60.543 2.314 RESID 78 (Y): CB 38.369 38.369 37.753 0.616 RESID 78 (Y): H 8.598 8.598 8.716 -0.118 RESID 79 (D): N 117.189 117.189 119.708 -2.519 RESID 79 (D): HA 4.066 4.066 4.041 0.025 RESID 79 (D): CA 57.219 57.219 56.956 0.263 RESID 79 (D): CB 40.003 40.003 40.672 -0.669 RESID 79 (D): H 9.106 9.106 8.545 0.561 RESID 80 (W): N 123.400 123.400 122.540 0.860 RESID 80 (W): HA 4.160 4.160 4.144 0.016 RESID 80 (W): CA 62.368 62.368 61.434 0.933 RESID 80 (W): CB 29.969 29.969 29.454 0.515 RESID 80 (W): H 7.931 7.931 8.386 -0.455 RESID 81 (L): N 119.674 119.674 118.778 0.896 RESID 81 (L): HA 3.971 3.971 2.664 1.307 RESID 81 (L): CA 58.294 58.294 57.553 0.741 RESID 81 (L): CB 41.818 41.818 41.559 0.259 RESID 81 (L): H 8.814 8.814 8.236 0.578 RESID 82 (I): N 118.746 118.746 119.014 -0.268 RESID 82 (I): HA 3.861 3.861 3.877 -0.016 RESID 82 (I): CA 62.734 62.734 64.034 -1.300 RESID 82 (I): CB 36.236 36.236 37.930 -1.694 RESID 82 (I): H 7.886 7.886 7.586 0.300 RESID 83 (K): N 124.819 124.819 118.784 6.035 RESID 83 (K): HA 3.911 3.911 4.111 -0.200 RESID 83 (K): CA 59.643 59.643 57.977 1.666 RESID 83 (K): CB 32.027 32.027 32.798 -0.771 RESID 83 (K): H 8.224 8.224 7.621 0.603 RESID 84 (E): N 115.404 115.404 117.853 -2.449 RESID 84 (E): HA 3.841 3.841 4.255 -0.414 RESID 84 (E): CA 55.582 55.582 55.099 0.484 RESID 84 (E): CB 29.459 29.459 28.365 1.094 RESID 84 (E): H 8.138 8.138 7.298 0.840 RESID 85 (K): N 111.563 111.563 118.344 -6.781 RESID 85 (K): HA 3.820 3.820 3.941 -0.121 RESID 85 (K): CA 57.890 57.890 57.230 0.660 RESID 85 (K): CB 28.005 28.005 30.603 -2.598 RESID 85 (K): H 7.719 7.719 7.939 -0.220 RESID 86 (Y): N 116.916 116.916 118.718 -1.802 RESID 86 (Y): HA 4.137 4.137 4.465 -0.328 RESID 86 (Y): CA 61.228 61.228 59.147 2.081 RESID 86 (Y): CB 39.535 39.535 41.045 -1.510 RESID 86 (Y): H 8.521 8.521 7.984 0.537 RESID 87 (A): N 113.715 113.715 119.149 -5.434 RESID 87 (A): HA 4.738 4.738 4.398 0.340 RESID 87 (A): CA 49.121 49.121 50.338 -1.217 RESID 87 (A): CB 23.295 23.295 21.513 1.782 RESID 87 (A): H 6.959 6.959 7.647 -0.688 RESID 88 (D): N 119.344 119.344 119.012 0.332 RESID 88 (D): HA 4.544 4.544 4.901 -0.357 RESID 88 (D): CA 52.714 52.714 53.410 -0.696 RESID 88 (D): CB 41.845 41.845 42.710 -0.865 RESID 88 (D): H 7.870 7.870 8.515 -0.645 RESID 89 (K): N 125.312 125.312 126.552 -1.240 RESID 89 (K): HA 3.834 3.834 4.062 -0.228 RESID 89 (K): CA 59.409 59.409 59.610 -0.201 RESID 89 (K): CB 32.848 32.848 32.550 0.298 RESID 89 (K): H 8.467 8.467 8.742 -0.275 RESID 90 (L): N 119.899 119.899 120.145 -0.246 RESID 90 (L): HA 4.023 4.023 3.976 0.047 RESID 90 (L): CA 57.049 57.049 58.086 -1.037 RESID 90 (L): CB 41.099 41.099 41.753 -0.654 RESID 90 (L): H 8.076 8.076 7.850 0.226 RESID 91 (L): N 123.148 123.148 120.079 3.069 RESID 91 (L): HA 3.498 3.498 3.698 -0.200 RESID 91 (L): CA 56.971 56.971 57.653 -0.681 RESID 91 (L): CB 41.823 41.823 41.621 0.202 RESID 91 (L): H 7.120 7.120 7.457 -0.337 RESID 92 (I): N 116.780 116.780 118.555 -1.775 RESID 92 (I): HA 3.265 3.265 3.551 -0.286 RESID 92 (I): CA 65.178 65.178 65.173 0.005 RESID 92 (I): CB 38.209 38.209 37.527 0.682 RESID 92 (I): H 7.384 7.384 7.741 -0.357 RESID 93 (A): N 117.061 117.061 122.207 -5.146 RESID 93 (A): HA 3.930 3.930 4.020 -0.090 RESID 93 (A): CA 54.839 54.839 55.416 -0.577 RESID 93 (A): CB 18.125 18.125 18.198 -0.073 RESID 93 (A): H 7.437 7.437 8.727 -1.290 RESID 94 (K): N 116.036 116.036 118.831 -2.795 RESID 94 (K): HA 3.803 3.803 3.491 0.312 RESID 94 (K): CA 56.945 56.945 58.412 -1.467 RESID 94 (K): CB 31.047 31.047 31.515 -0.468 RESID 94 (K): H 7.012 7.012 7.694 -0.682 RESID 95 (W): N 118.700 118.700 116.266 2.434 RESID 95 (W): HA 4.814 4.814 4.512 0.302 RESID 95 (W): CA 57.136 57.136 58.920 -1.784 RESID 95 (W): CB 28.171 28.171 29.029 -0.858 RESID 95 (W): H 7.611 7.611 7.547 0.064 RESID 96 (R): N 113.031 113.031 116.348 -3.317 RESID 96 (R): HA 4.233 4.233 4.316 -0.083 RESID 96 (R): CA 56.234 56.234 56.975 -0.741 RESID 96 (R): CB 30.245 30.245 30.535 -0.290 RESID 96 (R): H 7.066 7.066 7.402 -0.336 RESID 97 (K): N 123.252 123.252 119.609 3.643 RESID 97 (K): HA 4.634 4.634 4.296 0.338 RESID 97 (K): CA 54.937 54.937 57.062 -2.125 RESID 97 (K): CB 34.166 34.166 32.751 1.415 RESID 97 (K): H 8.467 8.467 8.281 0.186 RESID 98 (T): N 119.993 119.993 112.493 7.500 RESID 98 (T): HA 4.224 4.224 4.486 -0.262 RESID 98 (T): CA 64.670 64.670 61.809 2.861 RESID 98 (T): CB 69.200 69.200 69.581 -0.381 RESID 98 (T): H 8.329 8.329 8.195 0.134 RESID 99 (G): N 116.645 116.645 113.021 3.624 RESID 99 (G): CA 45.047 45.047 44.850 0.197 RESID 99 (G): H 9.273 9.273 8.828 0.445 RESID 100 (Y): N 120.784 120.784 119.131 1.653 RESID 100 (Y): HA 4.704 4.704 4.768 -0.064 RESID 100 (Y): CA 57.697 57.697 55.693 2.004 RESID 100 (Y): CB 39.413 39.413 37.633 1.780 RESID 100 (Y): H 8.457 8.457 8.140 0.317 RESID 101 (E): N 119.482 119.482 121.887 -2.405 RESID 101 (E): HA 4.601 4.601 4.217 0.384 RESID 101 (E): CA 61.207 61.207 58.199 3.008 RESID 101 (E): CB 29.648 29.648 30.040 -0.392 RESID 101 (E): H 9.836 9.836 8.580 1.256 RESID 102 (K): N 115.179 115.179 119.879 -4.700 RESID 102 (K): HA 4.295 4.295 4.592 -0.297 RESID 102 (K): CA 54.207 54.207 55.308 -1.101 RESID 102 (K): CB 32.489 32.489 33.194 -0.705 RESID 102 (K): H 8.291 8.291 7.985 0.306 RESID 103 (L): N 119.637 119.637 125.216 -5.579 RESID 103 (L): HA 4.385 4.385 4.817 -0.432 RESID 103 (L): CA 56.549 56.549 54.817 1.732 RESID 103 (L): CB 43.864 43.864 44.621 -0.757 RESID 103 (L): H 7.642 7.642 8.575 -0.933 RESID 104 (C): N 129.651 129.651 121.385 8.266 RESID 104 (C): HA 4.498 4.498 5.156 -0.658 RESID 104 (C): CA 58.076 58.076 58.415 -0.339 RESID 104 (C): CB 32.301 32.301 28.304 3.997 RESID 104 (C): H 8.638 8.638 9.019 -0.381 RESID 105 (C): N 120.206 120.206 118.382 1.824 RESID 105 (C): HA 4.806 4.806 4.850 -0.044 RESID 105 (C): CA 58.271 58.271 56.842 1.429 RESID 105 (C): CB 32.062 32.062 30.215 1.847 RESID 105 (C): H 8.158 8.158 8.081 0.077 RESID 106 (L): N 115.513 115.513 121.345 -5.832 RESID 106 (L): HA 4.054 4.054 4.243 -0.189 RESID 106 (L): CA 56.110 56.110 56.837 -0.727 RESID 106 (L): CB 41.227 41.227 42.334 -1.107 RESID 106 (L): H 8.466 8.466 8.353 0.113 RESID 107 (R): N 122.711 122.711 119.515 3.196 RESID 107 (R): HA 3.993 3.993 4.298 -0.305 RESID 107 (R): CA 58.311 58.311 56.229 2.082 RESID 107 (R): CB 28.965 28.965 29.147 -0.182 RESID 107 (R): H 8.131 8.131 8.075 0.056 RESID 108 (C): N 119.055 119.055 119.094 -0.039 RESID 108 (C): HA 4.101 4.101 4.714 -0.613 RESID 108 (C): CA 63.936 63.936 57.860 6.076 RESID 108 (C): CB 30.934 30.934 27.143 3.791 RESID 108 (C): H 8.010 8.010 8.136 -0.126 RESID 109 (I): N 107.315 107.315 113.447 -6.132 RESID 109 (I): HA 4.684 4.684 4.463 0.221 RESID 109 (I): CA 60.483 60.483 61.001 -0.518 RESID 109 (I): CB 38.320 38.320 38.916 -0.596 RESID 109 (I): H 7.105 7.105 7.523 -0.418 RESID 110 (Q): N 122.468 122.468 121.811 0.657 RESID 110 (Q): HA 4.268 4.268 4.292 -0.024 RESID 110 (Q): CA 55.981 55.981 56.188 -0.207 RESID 110 (Q): CB 29.656 29.656 27.177 2.479 RESID 110 (Q): H 7.156 7.156 8.485 -1.329 RESID 111 (K): N 124.650 124.650 120.926 3.724 RESID 111 (K): HA 4.246 4.246 4.303 -0.057 RESID 111 (K): CA 56.546 56.546 56.959 -0.413 RESID 111 (K): CB 32.846 32.846 33.145 -0.299 RESID 111 (K): H 8.522 8.522 8.107 0.415 RESID 112 (N): N 120.972 120.972 117.224 3.748 RESID 112 (N): HA 4.778 4.778 4.490 0.288 RESID 112 (N): CA 52.902 52.902 55.073 -2.171 RESID 112 (N): CB 39.328 39.328 39.050 0.279 RESID 112 (N): H 8.360 8.360 8.484 -0.124 RESID 113 (E): N 121.710 121.710 118.711 2.999 RESID 113 (E): HA 4.248 4.248 4.511 -0.263 RESID 113 (E): CA 58.611 58.611 56.034 2.577 RESID 113 (E): CB 29.590 29.590 31.285 -1.695 RESID 113 (E): H 9.023 9.023 8.155 0.868 RESID 114 (T): N 112.186 112.186 118.598 -6.412 RESID 114 (T): HA 4.321 4.321 4.588 -0.267 RESID 114 (T): CA 63.161 63.161 62.324 0.837 RESID 114 (T): CB 69.481 69.481 69.181 0.300 RESID 114 (T): H 8.112 8.112 8.437 -0.325 RESID 115 (N): N 119.112 119.112 121.559 -2.447 RESID 115 (N): HA 4.829 4.829 4.728 0.101 RESID 115 (N): CA 53.110 53.110 53.531 -0.421 RESID 115 (N): CB 38.659 38.659 39.622 -0.963 RESID 115 (N): H 8.047 8.047 8.566 -0.519 RESID 116 (N): N 117.175 117.175 119.477 -2.302 RESID 116 (N): HA 4.615 4.615 4.847 -0.232 RESID 116 (N): CA 53.965 53.965 52.896 1.069 RESID 116 (N): CB 38.173 38.173 38.871 -0.698 RESID 116 (N): H 8.364 8.364 8.193 0.171 RESID 117 (G): N 107.294 107.294 112.629 -5.335 RESID 117 (G): CA 45.882 45.882 44.670 1.212 RESID 117 (G): H 8.264 8.264 8.644 -0.380 RESID 118 (S): N 115.475 115.475 115.944 -0.469 RESID 118 (S): HA 4.586 4.586 4.714 -0.128 RESID 118 (S): CA 57.974 57.974 57.319 0.655 RESID 118 (S): CB 64.479 64.479 66.144 -1.665 RESID 118 (S): H 7.905 7.905 8.324 -0.419 RESID 119 (T): N 111.360 111.360 115.413 -4.053 RESID 119 (T): HA 4.450 4.450 4.553 -0.103 RESID 119 (T): CA 61.215 61.215 61.398 -0.183 RESID 119 (T): CB 70.569 70.569 70.471 0.098 RESID 119 (T): H 8.044 8.044 8.122 -0.078 RESID 120 (C): N 122.708 122.708 121.233 1.475 RESID 120 (C): HA 4.255 4.255 4.755 -0.500 RESID 120 (C): CA 61.469 61.469 57.537 3.932 RESID 120 (C): CB 30.892 30.892 29.414 1.478 RESID 120 (C): H 8.045 8.045 8.478 -0.433 RESID 121 (I): N 132.463 132.463 123.819 8.644 RESID 121 (I): HA 4.025 4.025 3.831 0.194 RESID 121 (I): CA 63.353 63.353 63.108 0.244 RESID 121 (I): CB 38.222 38.222 37.596 0.626 RESID 121 (I): H 8.237 8.237 8.421 -0.184 RESID 122 (C): N 123.931 123.931 118.160 5.771 RESID 122 (C): HA 4.233 4.233 4.212 0.021 RESID 122 (C): CA 60.230 60.230 60.465 -0.235 RESID 122 (C): CB 30.602 30.602 25.978 4.624 RESID 122 (C): H 9.355 9.355 7.526 1.829 RESID 123 (R): N 119.561 119.561 121.522 -1.961 RESID 123 (R): HA 4.150 4.150 4.312 -0.162 RESID 123 (R): CA 53.177 53.177 58.053 -4.876 RESID 123 (R): CB 27.961 27.961 30.402 -2.441 RESID 123 (R): H 7.677 7.677 7.693 -0.016 RESID 124 (V): N 122.794 122.794 121.397 1.397 RESID 124 (V): HA 4.081 4.081 4.062 0.019 RESID 124 (V): CA 60.647 60.647 61.033 -0.386 RESID 124 (V): CB 32.857 32.857 31.771 1.086 RESID 124 (V): H 7.578 7.578 7.448 0.130 RESID 125 (P): HA 4.263 4.263 4.539 -0.276 RESID 125 (P): CA 63.268 63.268 62.345 0.923 RESID 125 (P): CB 32.379 32.379 32.761 -0.382 RESID 126 (R): N 128.350 128.350 120.362 7.988 RESID 126 (R): HA 3.912 3.912 3.987 -0.075 RESID 126 (R): CA 59.653 59.653 59.336 0.317 RESID 126 (R): CB 29.339 29.339 29.522 -0.183 RESID 126 (R): H 9.534 9.534 8.711 0.823 RESID 127 (A): N 119.169 119.169 120.288 -1.119 RESID 127 (A): HA 4.192 4.192 4.053 0.139 RESID 127 (A): CA 55.227 55.227 55.233 -0.006 RESID 127 (A): CB 18.363 18.363 18.073 0.290 RESID 127 (A): H 9.263 9.263 8.277 0.986 RESID 128 (Q): N 117.345 117.345 118.290 -0.945 RESID 128 (Q): HA 4.209 4.209 4.113 0.096 RESID 128 (Q): CA 58.506 58.506 58.307 0.199 RESID 128 (Q): CB 28.220 28.220 28.233 -0.013 RESID 128 (Q): H 7.448 7.448 8.177 -0.729 RESID 129 (L): N 120.561 120.561 120.473 0.088 RESID 129 (L): HA 4.088 4.088 3.902 0.186 RESID 129 (L): CA 57.952 57.952 58.106 -0.154 RESID 129 (L): CB 41.817 41.817 41.826 -0.009 RESID 129 (L): H 7.622 7.622 7.522 0.100 RESID 130 (E): N 119.122 119.122 118.927 0.195 RESID 130 (E): HA 3.956 3.956 3.891 0.065 RESID 130 (E): CA 59.353 59.353 59.885 -0.532 RESID 130 (E): CB 29.337 29.337 29.425 -0.088 RESID 130 (E): H 8.656 8.656 8.615 0.041 RESID 131 (E): N 121.469 121.469 119.493 1.976 RESID 131 (E): HA 4.163 4.163 4.010 0.153 RESID 131 (E): CA 59.288 59.288 59.432 -0.145 RESID 131 (E): CB 29.422 29.422 29.400 0.022 RESID 131 (E): H 7.922 7.922 7.780 0.142 RESID 132 (E): N 119.241 119.241 119.542 -0.301 RESID 132 (E): HA 3.998 3.998 4.025 -0.027 RESID 132 (E): CA 59.327 59.327 59.318 0.009 RESID 132 (E): CB 29.421 29.421 29.679 -0.258 RESID 132 (E): H 8.099 8.099 7.511 0.588 RESID 133 (A): N 121.302 121.302 121.724 -0.422 RESID 133 (A): HA 4.053 4.053 4.063 -0.010 RESID 133 (A): CA 54.973 54.973 55.264 -0.291 RESID 133 (A): CB 18.154 18.154 18.191 -0.037 RESID 133 (A): H 7.795 7.795 7.708 0.087 RESID 134 (R): N 118.757 118.757 118.051 0.706 RESID 134 (R): HA 4.143 4.143 4.053 0.090 RESID 134 (R): CA 59.438 59.438 58.960 0.478 RESID 134 (R): CB 30.148 30.148 30.363 -0.215 RESID 134 (R): H 8.145 8.145 7.933 0.212 RESID 135 (K): N 119.496 119.496 118.129 1.367 RESID 135 (K): HA 4.073 4.073 4.148 -0.075 RESID 135 (K): CA 59.327 59.327 58.245 1.082 RESID 135 (K): CB 32.539 32.539 32.382 0.157 RESID 135 (K): H 8.036 8.036 7.889 0.147 RESID 136 (K): N 116.645 116.645 117.657 -1.012 RESID 136 (K): HA 4.362 4.362 4.262 0.100 RESID 136 (K): CA 56.575 56.575 56.551 0.024 RESID 136 (K): CB 33.629 33.629 33.431 0.198 RESID 136 (K): H 7.682 7.682 7.983 -0.301 RESID 137 (G): N 109.349 109.349 107.011 2.338 RESID 137 (G): CA 46.358 46.358 45.124 1.234 RESID 137 (G): H 8.064 8.064 7.788 0.276 RESID 138 (T): N 112.870 112.870 113.030 -0.160 RESID 138 (T): HA 4.735 4.735 4.676 0.059 RESID 138 (T): CA 59.308 59.308 60.455 -1.147 RESID 138 (T): CB 70.755 70.755 70.071 0.684 RESID 138 (T): H 8.111 8.111 8.277 -0.166 RESID 139 (Q): N 118.177 118.177 119.180 -1.003 RESID 139 (Q): HA 4.609 4.609 4.576 0.033 RESID 139 (Q): CA 54.435 54.435 54.692 -0.257 RESID 139 (Q): CB 30.777 30.777 31.171 -0.394 RESID 139 (Q): H 8.227 8.227 8.374 -0.147 RESID 140 (V): N 123.601 123.601 121.037 2.564 RESID 140 (V): HA 3.790 3.790 4.406 -0.616 RESID 140 (V): CA 63.934 63.934 61.160 2.774 RESID 140 (V): CB 32.154 32.154 34.001 -1.847 RESID 140 (V): H 8.839 8.839 8.190 0.649 RESID 141 (S): HA 4.524 4.524 4.629 -0.105 RESID 141 (S): CA 57.841 57.841 58.494 -0.653 RESID 141 (S): CB 64.174 64.174 63.524 0.650 RESID 142 (F): N 123.726 123.726 126.094 -2.368 RESID 142 (F): HA 4.458 4.458 4.870 -0.412 RESID 142 (F): CA 58.673 58.673 57.993 0.680 RESID 142 (F): CB 40.055 40.055 41.199 -1.144 RESID 142 (F): H 7.534 7.534 8.385 -0.851 RESID 143 (H): N 126.548 126.548 117.806 8.742 RESID 143 (H): HA 4.336 4.336 4.351 -0.015 RESID 143 (H): CA 56.837 56.837 56.486 0.351 RESID 143 (H): CB 31.949 31.949 32.281 -0.332 RESID 143 (H): H 8.308 8.308 7.408 0.900 RESID 144 (Q): N 115.094 115.094 116.307 -1.213 RESID 144 (Q): HA 4.433 4.433 4.700 -0.267 RESID 144 (Q): CA 54.210 54.210 53.242 0.968 RESID 144 (Q): CB 32.925 32.925 32.173 0.752 RESID 144 (Q): H 7.203 7.203 7.032 0.171 RESID 145 (C): N 123.088 123.088 118.857 4.231 RESID 145 (C): HA 4.961 4.961 5.040 -0.079 RESID 145 (C): CA 57.978 57.978 56.988 0.990 RESID 145 (C): CB 33.555 33.555 30.093 3.462 RESID 145 (C): H 8.668 8.668 8.588 0.080 RESID 146 (V): N 113.265 113.265 121.353 -8.088 RESID 146 (V): HA 4.238 4.238 4.223 0.015 RESID 146 (V): CA 64.001 64.001 65.357 -1.356 RESID 146 (V): CB 32.157 32.157 32.168 -0.011 RESID 146 (V): H 8.198 8.198 8.501 -0.303 RESID 147 (H): N 120.556 120.556 117.231 3.325 RESID 147 (H): HA 4.604 4.604 4.371 0.233 RESID 147 (H): CA 58.708 58.708 58.565 0.143 RESID 147 (H): CB 32.204 32.204 29.450 2.754 RESID 147 (H): H 7.151 7.151 8.339 -1.188 RESID 148 (C): N 112.110 112.110 112.865 -0.755 RESID 148 (C): HA 4.889 4.889 4.147 0.742 RESID 148 (C): CA 57.952 57.952 55.528 2.424 RESID 148 (C): CB 32.956 32.956 30.183 2.773 RESID 148 (C): H 7.413 7.413 7.111 0.302 RESID 149 (G): N 112.797 112.797 108.003 4.794 RESID 149 (G): CA 45.327 45.327 44.562 0.765 RESID 149 (G): H 6.949 6.949 8.235 -1.286 RESID 150 (C): N 127.277 127.277 120.677 6.600 RESID 150 (C): HA 3.932 3.932 4.591 -0.659 RESID 150 (C): CA 61.362 61.362 56.972 4.390 RESID 150 (C): CB 30.632 30.632 29.737 0.895 RESID 150 (C): H 8.240 8.240 7.269 0.971 RESID 151 (R): N 125.476 125.476 126.684 -1.208 RESID 151 (R): HA 4.775 4.775 4.375 0.400 RESID 151 (R): CA 56.164 56.164 54.488 1.676 RESID 151 (R): CB 30.354 30.354 28.306 2.048 RESID 151 (R): H 8.492 8.492 8.642 -0.150 RESID 152 (G): N 117.275 117.275 108.809 8.466 RESID 152 (G): CA 45.523 45.523 45.744 -0.221 RESID 152 (G): H 9.812 9.812 7.828 1.984 RESID 153 (C): N 126.187 126.187 119.230 6.957 RESID 153 (C): HA 4.842 4.842 4.773 0.069 RESID 153 (C): CA 57.130 57.130 55.901 1.229 RESID 153 (C): CB 31.368 31.368 27.733 3.635 RESID 153 (C): H 8.930 8.930 8.239 0.691 RESID 154 (A): N 125.869 125.869 126.166 -0.297 RESID 154 (A): HA 4.159 4.159 5.031 -0.872 RESID 154 (A): CA 53.187 53.187 51.284 1.903 RESID 154 (A): CB 18.937 18.937 21.200 -2.263 RESID 154 (A): H 8.616 8.616 8.460 0.156 RESID 155 (S): N 116.724 116.724 118.355 -1.631 RESID 155 (S): HA 4.283 4.283 4.404 -0.121 RESID 155 (S): CA 60.136 60.136 59.990 0.146 RESID 155 (S): CB 63.575 63.575 63.728 -0.153 RESID 155 (S): H 9.358 9.358 8.760 0.598 RESID 156 (T): N 111.893 111.893 114.542 -2.649 RESID 156 (T): HA 4.358 4.358 4.091 0.267 RESID 156 (T): CA 61.264 61.264 64.183 -2.919 RESID 156 (T): CB 69.999 69.999 68.778 1.221 RESID 156 (T): H 7.638 7.638 8.088 -0.450 N HA C CA CB H RESID 1 (S): -1.042 0.059 ----- -0.794 -1.217 0.133 RESID 2 (P): ----- -0.217 ----- 0.303 0.285 ----- RESID 3 (R): -2.787 -0.409 ----- 1.130 -1.379 -0.026 RESID 4 (I): 1.663 -0.199 ----- 0.103 -0.757 -0.161 RESID 5 (K): 0.793 -0.213 ----- -0.095 -0.147 -0.002 RESID 6 (T): -2.426 -0.113 ----- -0.650 0.961 -0.290 RESID 7 (R): 2.536 -0.207 ----- -0.099 -0.608 0.454 RESID 8 (R): 0.394 -0.185 ----- -0.170 -1.337 -0.214 RESID 9 (S): 0.282 -0.013 ----- -0.172 -0.070 -0.296 RESID 10 (K): 0.675 -0.298 ----- 0.343 -1.299 0.114 RESID 11 (P): ----- -0.108 ----- 0.052 -0.561 ----- RESID 12 (A): 1.446 -0.543 ----- 1.180 0.513 0.132 RESID 13 (P): ----- -0.267 ----- 0.126 0.338 ----- RESID 14 (D): -1.124 0.084 ----- -1.458 0.791 -0.433 RESID 15 (G): 5.158 ----- ----- -1.623 ----- 0.272 RESID 16 (F): 0.394 -0.148 ----- 1.309 0.536 -0.208 RESID 17 (E): -3.678 -0.046 ----- -0.133 -0.860 0.888 RESID 18 (K): -1.257 0.095 ----- -0.553 -0.226 -0.496 RESID 19 (I): -0.548 -0.016 ----- 1.305 0.883 -0.487 RESID 20 (K): 1.930 -0.248 ----- 1.028 -0.251 0.176 RESID 21 (P): ----- -0.281 ----- 1.637 -0.769 ----- RESID 22 (T): -0.148 -0.169 ----- 0.181 0.202 -0.924 RESID 23 (L): -0.329 0.251 ----- 0.906 -1.413 0.332 RESID 24 (T): 2.952 0.192 ----- -0.121 0.247 1.656 RESID 25 (D): 0.847 0.143 ----- 0.071 -0.113 -0.104 RESID 26 (F): -2.221 0.311 ----- 0.667 0.524 0.003 RESID 27 (E): 1.224 0.072 ----- 0.137 0.601 0.132 RESID 28 (I): 1.363 -0.042 ----- 0.204 0.011 1.024 RESID 29 (Q): -1.043 0.123 ----- 0.812 1.131 0.665 RESID 30 (L): 0.646 0.031 ----- -0.022 0.414 -0.095 RESID 31 (R): 1.837 0.220 ----- -0.911 0.340 -0.131 RESID 32 (D): 0.023 0.124 ----- -0.828 -0.161 0.702 RESID 33 (A): -0.243 0.435 ----- -1.069 0.322 0.566 RESID 34 (Q): -2.085 0.222 ----- -2.290 1.226 -0.852 RESID 35 (K): 1.530 -0.036 ----- -0.987 0.360 -0.418 RESID 36 (D): 0.186 0.277 ----- -2.818 0.197 -0.292 RESID 37 (K): 5.118 -0.170 ----- -0.278 0.139 0.789 RESID 38 (S): 2.138 0.134 ----- -1.419 0.028 0.493 RESID 39 (S): 2.464 -0.029 ----- -0.643 -0.543 0.459 RESID 40 (K): -0.903 -0.192 ----- 1.290 -0.446 0.791 RESID 41 (L): -6.242 -0.515 ----- 0.399 -0.125 -0.853 RESID 42 (A): 1.594 -0.148 ----- 0.359 -0.368 -0.085 RESID 43 (A): 0.472 -0.224 ----- 1.200 -0.562 0.374 RESID 44 (K): -0.943 0.438 ----- -0.510 2.135 -0.448 RESID 45 (S): 3.131 0.090 ----- -0.578 -0.320 -0.149 RESID 46 (N): -0.133 0.095 ----- -1.629 -0.310 -0.095 RESID 47 (E): 0.152 0.334 ----- 0.400 0.110 -0.195 RESID 48 (Q): 0.167 0.198 ----- 0.193 0.985 0.632 RESID 49 (L): 0.428 0.237 ----- -0.117 -0.152 0.278 RESID 50 (W): 2.280 0.078 ----- 0.347 0.703 0.681 RESID 51 (E): -0.237 -0.014 ----- 0.518 0.305 0.388 RESID 52 (I): -0.445 -0.086 ----- 0.355 0.447 0.359 RESID 53 (M): 0.653 0.390 ----- -0.032 0.235 0.485 RESID 54 (Q): 2.601 0.348 ----- -0.211 -0.880 0.695 RESID 55 (L): 3.752 0.050 ----- 1.004 0.901 0.500 RESID 56 (H): 0.248 0.166 ----- 0.819 1.027 0.527 RESID 57 (H): 1.681 -0.130 ----- 2.153 -1.364 0.612 RESID 58 (Q): 0.047 0.060 ----- 0.268 0.605 1.091 RESID 59 (R): 2.953 -0.414 ----- 1.595 ----- 0.279 RESID 60 (S): -0.081 0.250 ----- 3.320 0.567 -0.526 RESID 61 (R): 1.661 0.013 ----- -0.773 -1.221 0.976 RESID 62 (Y): 3.166 0.371 ----- -1.333 -0.307 0.113 RESID 63 (I): 0.820 -0.285 ----- 0.174 -0.285 -0.590 RESID 64 (Y): -0.814 0.230 ----- -0.216 1.278 -0.077 RESID 65 (T): 0.562 -0.369 ----- 0.301 -0.015 0.233 RESID 66 (L): 1.170 -0.479 ----- 0.433 2.302 0.617 RESID 67 (Y): -4.196 0.275 ----- -0.840 0.987 -0.273 RESID 68 (Y): -1.801 -0.493 ----- 1.146 -0.873 0.556 RESID 69 (K): -4.059 0.219 ----- -0.187 -1.117 -0.343 RESID 70 (R): -3.880 0.177 ----- -0.648 0.810 0.079 RESID 71 (K): 0.400 0.277 ----- -0.191 -1.150 -0.937 RESID 72 (A): -3.206 -0.044 ----- 0.749 1.709 0.989 RESID 73 (I): -9.579 ----- ----- ----- 1.476 -0.392 RESID 74 (S): 0.467 -0.417 ----- 0.235 0.420 0.278 RESID 75 (K): -3.263 -0.368 ----- -0.447 -0.100 -0.133 RESID 76 (D): -2.633 0.021 ----- -0.225 0.015 -0.390 RESID 77 (L): 0.246 0.042 ----- 0.011 ----- 0.590 RESID 78 (Y): 1.526 -0.239 ----- 2.314 0.616 -0.118 RESID 79 (D): -2.519 0.025 ----- 0.263 -0.669 0.561 RESID 80 (W): 0.860 0.016 ----- 0.933 0.515 -0.455 RESID 81 (L): 0.896 1.307 ----- 0.741 0.259 0.578 RESID 82 (I): -0.268 -0.016 ----- -1.300 -1.694 0.300 RESID 83 (K): 6.035 -0.200 ----- 1.666 -0.771 0.603 RESID 84 (E): -2.449 -0.414 ----- 0.484 1.094 0.840 RESID 85 (K): -6.781 -0.121 ----- 0.660 -2.598 -0.220 RESID 86 (Y): -1.802 -0.328 ----- 2.081 -1.510 0.537 RESID 87 (A): -5.434 0.340 ----- -1.217 1.782 -0.688 RESID 88 (D): 0.332 -0.357 ----- -0.696 -0.865 -0.645 RESID 89 (K): -1.240 -0.228 ----- -0.201 0.298 -0.275 RESID 90 (L): -0.246 0.047 ----- -1.037 -0.654 0.226 RESID 91 (L): 3.069 -0.200 ----- -0.681 0.202 -0.337 RESID 92 (I): -1.775 -0.286 ----- 0.005 0.682 -0.357 RESID 93 (A): -5.146 -0.090 ----- -0.577 -0.073 -1.290 RESID 94 (K): -2.795 0.312 ----- -1.467 -0.468 -0.682 RESID 95 (W): 2.434 0.302 ----- -1.784 -0.858 0.064 RESID 96 (R): -3.317 -0.083 ----- -0.741 -0.290 -0.336 RESID 97 (K): 3.643 0.338 ----- -2.125 1.415 0.186 RESID 98 (T): 7.500 -0.262 ----- 2.861 -0.381 0.134 RESID 99 (G): 3.624 ----- ----- 0.197 ----- 0.445 RESID 100 (Y): 1.653 -0.064 ----- 2.004 1.780 0.317 RESID 101 (E): -2.405 0.384 ----- 3.008 -0.392 1.256 RESID 102 (K): -4.700 -0.297 ----- -1.101 -0.705 0.306 RESID 103 (L): -5.579 -0.432 ----- 1.732 -0.757 -0.933 RESID 104 (C): 8.266 -0.658 ----- -0.339 3.997 -0.381 RESID 105 (C): 1.824 -0.044 ----- 1.429 1.847 0.077 RESID 106 (L): -5.832 -0.189 ----- -0.727 -1.107 0.113 RESID 107 (R): 3.196 -0.305 ----- 2.082 -0.182 0.056 RESID 108 (C): -0.039 -0.613 ----- 6.076 3.791 -0.126 RESID 109 (I): -6.132 0.221 ----- -0.518 -0.596 -0.418 RESID 110 (Q): 0.657 -0.024 ----- -0.207 2.479 -1.329 RESID 111 (K): 3.724 -0.057 ----- -0.413 -0.299 0.415 RESID 112 (N): 3.748 0.288 ----- -2.171 0.279 -0.124 RESID 113 (E): 2.999 -0.263 ----- 2.577 -1.695 0.868 RESID 114 (T): -6.412 -0.267 ----- 0.837 0.300 -0.325 RESID 115 (N): -2.447 0.101 ----- -0.421 -0.963 -0.519 RESID 116 (N): -2.302 -0.232 ----- 1.069 -0.698 0.171 RESID 117 (G): -5.335 ----- ----- 1.212 ----- -0.380 RESID 118 (S): -0.469 -0.128 ----- 0.655 -1.665 -0.419 RESID 119 (T): -4.053 -0.103 ----- -0.183 0.098 -0.078 RESID 120 (C): 1.475 -0.500 ----- 3.932 1.478 -0.433 RESID 121 (I): 8.644 0.194 ----- 0.244 0.626 -0.184 RESID 122 (C): 5.771 0.021 ----- -0.235 4.624 1.829 RESID 123 (R): -1.961 -0.162 ----- -4.876 -2.441 -0.016 RESID 124 (V): 1.397 0.019 ----- -0.386 1.086 0.130 RESID 125 (P): ----- -0.276 ----- 0.923 -0.382 ----- RESID 126 (R): 7.988 -0.075 ----- 0.317 -0.183 0.823 RESID 127 (A): -1.119 0.139 ----- -0.006 0.290 0.986 RESID 128 (Q): -0.945 0.096 ----- 0.199 -0.013 -0.729 RESID 129 (L): 0.088 0.186 ----- -0.154 -0.009 0.100 RESID 130 (E): 0.195 0.065 ----- -0.532 -0.088 0.041 RESID 131 (E): 1.976 0.153 ----- -0.145 0.022 0.142 RESID 132 (E): -0.301 -0.027 ----- 0.009 -0.258 0.588 RESID 133 (A): -0.422 -0.010 ----- -0.291 -0.037 0.087 RESID 134 (R): 0.706 0.090 ----- 0.478 -0.215 0.212 RESID 135 (K): 1.367 -0.075 ----- 1.082 0.157 0.147 RESID 136 (K): -1.012 0.100 ----- 0.024 0.198 -0.301 RESID 137 (G): 2.338 ----- ----- 1.234 ----- 0.276 RESID 138 (T): -0.160 0.059 ----- -1.147 0.684 -0.166 RESID 139 (Q): -1.003 0.033 ----- -0.257 -0.394 -0.147 RESID 140 (V): 2.564 -0.616 ----- 2.774 -1.847 0.649 RESID 141 (S): ----- -0.105 ----- -0.653 0.650 ----- RESID 142 (F): -2.368 -0.412 ----- 0.680 -1.144 -0.851 RESID 143 (H): 8.742 -0.015 ----- 0.351 -0.332 0.900 RESID 144 (Q): -1.213 -0.267 ----- 0.968 0.752 0.171 RESID 145 (C): 4.231 -0.079 ----- 0.990 3.462 0.080 RESID 146 (V): -8.088 0.015 ----- -1.356 -0.011 -0.303 RESID 147 (H): 3.325 0.233 ----- 0.143 2.754 -1.188 RESID 148 (C): -0.755 0.742 ----- 2.424 2.773 0.302 RESID 149 (G): 4.794 ----- ----- 0.765 ----- -1.286 RESID 150 (C): 6.600 -0.659 ----- 4.390 0.895 0.971 RESID 151 (R): -1.208 0.400 ----- 1.676 2.048 -0.150 RESID 152 (G): 8.466 ----- ----- -0.221 ----- 1.984 RESID 153 (C): 6.957 0.069 ----- 1.229 3.635 0.691 RESID 154 (A): -0.297 -0.872 ----- 1.903 -2.263 0.156 RESID 155 (S): -1.631 -0.121 ----- 0.146 -0.153 0.598 RESID 156 (T): -2.649 0.267 ----- -2.919 1.221 -0.450 DATA CS_STAT_INFO N RMS: 3.296 ppm Count: 150 Average Difference: -0.213 +/- 3.300 ppm DATA CS_STAT_INFO HA RMS: 0.326 ppm Count: 163 Average Difference: 0.028 +/- 0.326 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.359 ppm Count: 156 Average Difference: -0.214 +/- 1.346 ppm DATA CS_STAT_INFO CB RMS: 1.210 ppm Count: 148 Average Difference: -0.168 +/- 1.202 ppm DATA CS_STAT_INFO HN RMS: 0.586 ppm Count: 150 Average Difference: -0.090 +/- 0.581 ppm ############################################################################ For conformer 30: Atom Original Corrected SPARTA Difference RESID 0 (G): CA 43.750 43.750 44.634 -0.884 RESID 1 (S): N 117.201 117.201 118.420 -1.219 RESID 1 (S): HA 4.809 4.809 4.755 0.054 RESID 1 (S): CA 56.525 56.525 56.108 0.417 RESID 1 (S): CB 63.385 63.385 64.511 -1.126 RESID 1 (S): H 8.381 8.381 8.580 -0.199 RESID 2 (P): HA 4.468 4.468 4.610 -0.142 RESID 2 (P): CA 63.292 63.292 62.869 0.423 RESID 2 (P): CB 32.174 32.174 32.327 -0.153 RESID 3 (R): N 121.649 121.649 120.026 1.623 RESID 3 (R): HA 4.324 4.324 4.686 -0.362 RESID 3 (R): CA 56.226 56.226 55.877 0.350 RESID 3 (R): CB 30.732 30.732 31.001 -0.269 RESID 3 (R): H 8.428 8.428 8.443 -0.015 RESID 4 (I): N 122.500 122.500 120.298 2.202 RESID 4 (I): HA 4.181 4.181 4.461 -0.280 RESID 4 (I): CA 60.943 60.943 60.830 0.113 RESID 4 (I): CB 38.751 38.751 39.976 -1.225 RESID 4 (I): H 8.165 8.165 8.265 -0.100 RESID 5 (K): N 126.237 126.237 121.303 4.934 RESID 5 (K): HA 4.402 4.402 4.037 0.365 RESID 5 (K): CA 56.422 56.422 57.375 -0.953 RESID 5 (K): CB 33.130 33.130 32.741 0.389 RESID 5 (K): H 8.500 8.500 8.538 -0.038 RESID 6 (T): N 116.495 116.495 115.920 0.575 RESID 6 (T): HA 4.323 4.323 4.547 -0.224 RESID 6 (T): CA 61.918 61.918 61.992 -0.074 RESID 6 (T): CB 69.963 69.963 69.275 0.688 RESID 6 (T): H 8.194 8.194 8.350 -0.156 RESID 7 (R): N 124.128 124.128 125.429 -1.301 RESID 7 (R): HA 4.396 4.396 4.630 -0.234 RESID 7 (R): CA 56.128 56.128 55.420 0.708 RESID 7 (R): CB 30.953 30.953 32.058 -1.105 RESID 7 (R): H 8.458 8.458 8.435 0.023 RESID 8 (R): N 123.384 123.384 120.829 2.555 RESID 8 (R): HA 4.424 4.424 4.645 -0.221 RESID 8 (R): CA 56.011 56.011 55.692 0.319 RESID 8 (R): CB 31.058 31.058 31.562 -0.504 RESID 8 (R): H 8.526 8.526 8.471 0.055 RESID 9 (S): N 118.446 118.446 116.511 1.935 RESID 9 (S): HA 4.473 4.473 4.643 -0.170 RESID 9 (S): CA 58.568 58.568 57.850 0.718 RESID 9 (S): CB 63.986 63.986 64.121 -0.135 RESID 9 (S): H 8.450 8.450 8.460 -0.010 RESID 10 (K): N 124.117 124.117 125.215 -1.098 RESID 10 (K): HA 4.673 4.673 4.705 -0.032 RESID 10 (K): CA 54.412 54.412 53.909 0.503 RESID 10 (K): CB 32.693 32.693 32.921 -0.228 RESID 10 (K): H 8.426 8.426 8.509 -0.083 RESID 11 (P): HA 4.360 4.360 4.451 -0.091 RESID 11 (P): CA 62.861 62.861 62.593 0.268 RESID 11 (P): CB 32.106 32.106 32.122 -0.016 RESID 12 (A): N 124.420 124.420 120.819 3.601 RESID 12 (A): HA 2.889 2.889 2.806 0.083 RESID 12 (A): CA 49.735 49.735 50.830 -1.095 RESID 12 (A): CB 18.066 18.066 16.527 1.539 RESID 12 (A): H 7.890 7.890 7.786 0.104 RESID 13 (P): HA 4.207 4.207 4.452 -0.245 RESID 13 (P): CA 62.111 62.111 61.805 0.306 RESID 13 (P): CB 32.582 32.582 32.402 0.180 RESID 14 (D): N 119.535 119.535 120.303 -0.768 RESID 14 (D): HA 4.379 4.379 4.278 0.101 RESID 14 (D): CA 56.427 56.427 57.663 -1.236 RESID 14 (D): CB 41.177 41.177 40.610 0.567 RESID 14 (D): H 8.206 8.206 8.738 -0.532 RESID 15 (G): N 113.273 113.273 107.895 5.378 RESID 15 (G): CA 45.146 45.146 46.609 -1.463 RESID 15 (G): H 8.723 8.723 8.317 0.406 RESID 16 (F): N 123.113 123.113 122.826 0.287 RESID 16 (F): HA 4.125 4.125 4.239 -0.114 RESID 16 (F): CA 60.715 60.715 59.458 1.257 RESID 16 (F): CB 39.639 39.639 39.119 0.520 RESID 16 (F): H 8.127 8.127 8.310 -0.183 RESID 17 (E): N 115.695 115.695 119.584 -3.889 RESID 17 (E): HA 3.768 3.768 3.856 -0.088 RESID 17 (E): CA 59.234 59.234 59.253 -0.019 RESID 17 (E): CB 28.495 28.495 29.210 -0.716 RESID 17 (E): H 9.088 9.088 8.119 0.969 RESID 18 (K): N 115.887 115.887 117.869 -1.982 RESID 18 (K): HA 4.165 4.165 4.060 0.105 RESID 18 (K): CA 58.249 58.249 59.065 -0.816 RESID 18 (K): CB 32.725 32.725 32.790 -0.065 RESID 18 (K): H 7.285 7.285 7.788 -0.503 RESID 19 (I): N 110.277 110.277 111.438 -1.161 RESID 19 (I): HA 4.722 4.722 4.691 0.031 RESID 19 (I): CA 61.093 61.093 59.545 1.548 RESID 19 (I): CB 39.139 39.139 37.647 1.492 RESID 19 (I): H 7.031 7.031 7.458 -0.427 RESID 20 (K): N 124.540 124.540 123.035 1.505 RESID 20 (K): HA 3.603 3.603 3.856 -0.253 RESID 20 (K): CA 60.917 60.917 59.341 1.576 RESID 20 (K): CB 30.210 30.210 30.295 -0.085 RESID 20 (K): H 7.666 7.666 7.620 0.046 RESID 21 (P): HA 4.292 4.292 4.514 -0.222 RESID 21 (P): CA 66.990 66.990 65.156 1.834 RESID 21 (P): CB 30.779 30.779 31.516 -0.737 RESID 22 (T): N 114.917 114.917 115.245 -0.328 RESID 22 (T): HA 3.866 3.866 4.061 -0.195 RESID 22 (T): CA 66.575 66.575 67.022 -0.447 RESID 22 (T): CB 68.731 68.731 68.305 0.426 RESID 22 (T): H 7.331 7.331 8.348 -1.017 RESID 23 (L): N 120.152 120.152 120.614 -0.462 RESID 23 (L): HA 4.397 4.397 3.829 0.568 RESID 23 (L): CA 58.740 58.740 57.749 0.991 RESID 23 (L): CB 40.489 40.489 41.897 -1.408 RESID 23 (L): H 7.991 7.991 7.448 0.543 RESID 24 (T): N 119.365 119.365 114.743 4.622 RESID 24 (T): HA 4.095 4.095 3.999 0.096 RESID 24 (T): CA 66.834 66.834 65.795 1.039 RESID 24 (T): CB 68.614 68.614 67.892 0.722 RESID 24 (T): H 9.175 9.175 7.635 1.540 RESID 25 (D): N 122.865 122.865 121.476 1.389 RESID 25 (D): HA 4.483 4.483 4.384 0.099 RESID 25 (D): CA 58.158 58.158 57.016 1.142 RESID 25 (D): CB 40.329 40.329 40.705 -0.376 RESID 25 (D): H 7.714 7.714 7.712 0.002 RESID 26 (F): N 116.182 116.182 118.265 -2.083 RESID 26 (F): HA 4.457 4.457 4.160 0.297 RESID 26 (F): CA 62.531 62.531 61.694 0.837 RESID 26 (F): CB 39.468 39.468 38.802 0.666 RESID 26 (F): H 7.816 7.816 7.853 -0.037 RESID 27 (E): N 120.107 120.107 118.322 1.785 RESID 27 (E): HA 4.113 4.113 4.000 0.113 RESID 27 (E): CA 59.852 59.852 59.303 0.549 RESID 27 (E): CB 29.692 29.692 29.366 0.326 RESID 27 (E): H 8.068 8.068 7.968 0.100 RESID 28 (I): N 121.494 121.494 118.935 2.559 RESID 28 (I): HA 3.718 3.718 3.765 -0.047 RESID 28 (I): CA 65.002 65.002 63.403 1.599 RESID 28 (I): CB 38.023 38.023 36.778 1.246 RESID 28 (I): H 8.531 8.531 7.822 0.709 RESID 29 (Q): N 118.941 118.941 119.613 -0.672 RESID 29 (Q): HA 4.180 4.180 4.088 0.092 RESID 29 (Q): CA 59.507 59.507 58.908 0.599 RESID 29 (Q): CB 29.783 29.783 28.267 1.516 RESID 29 (Q): H 8.117 8.117 7.535 0.582 RESID 30 (L): N 121.724 121.724 120.502 1.222 RESID 30 (L): HA 4.032 4.032 3.948 0.084 RESID 30 (L): CA 58.333 58.333 58.391 -0.058 RESID 30 (L): CB 42.339 42.339 41.886 0.453 RESID 30 (L): H 8.677 8.677 8.294 0.383 RESID 31 (R): N 120.629 120.629 119.766 0.863 RESID 31 (R): HA 4.105 4.105 4.071 0.034 RESID 31 (R): CA 59.340 59.340 60.014 -0.674 RESID 31 (R): CB 30.044 30.044 29.848 0.196 RESID 31 (R): H 8.227 8.227 8.404 -0.177 RESID 32 (D): N 120.233 120.233 119.712 0.521 RESID 32 (D): HA 4.484 4.484 4.368 0.116 RESID 32 (D): CA 57.199 57.199 57.704 -0.505 RESID 32 (D): CB 40.202 40.202 40.220 -0.018 RESID 32 (D): H 8.407 8.407 7.790 0.617 RESID 33 (A): N 121.939 121.939 122.446 -0.507 RESID 33 (A): HA 4.321 4.321 3.887 0.434 RESID 33 (A): CA 54.207 54.207 55.273 -1.066 RESID 33 (A): CB 18.738 18.738 18.490 0.248 RESID 33 (A): H 8.057 8.057 7.532 0.525 RESID 34 (Q): N 114.736 114.736 117.658 -2.922 RESID 34 (Q): HA 4.248 4.248 4.007 0.241 RESID 34 (Q): CA 56.567 56.567 59.003 -2.436 RESID 34 (Q): CB 29.743 29.743 28.728 1.015 RESID 34 (Q): H 7.746 7.746 8.603 -0.857 RESID 35 (K): N 120.534 120.534 117.724 2.810 RESID 35 (K): HA 4.232 4.232 4.220 0.012 RESID 35 (K): CA 57.427 57.427 58.017 -0.590 RESID 35 (K): CB 32.887 32.887 32.453 0.434 RESID 35 (K): H 7.570 7.570 7.798 -0.228 RESID 36 (D): N 120.943 120.943 120.539 0.404 RESID 36 (D): HA 4.595 4.595 4.408 0.187 RESID 36 (D): CA 54.983 54.983 56.377 -1.394 RESID 36 (D): CB 41.129 41.129 40.853 0.276 RESID 36 (D): H 8.375 8.375 8.240 0.135 RESID 37 (K): N 122.598 122.598 118.291 4.307 RESID 37 (K): HA 4.365 4.365 4.014 0.351 RESID 37 (K): CA 56.725 56.725 57.998 -1.273 RESID 37 (K): CB 32.823 32.823 32.998 -0.175 RESID 37 (K): H 8.446 8.446 7.668 0.778 RESID 38 (S): N 115.849 115.849 112.310 3.539 RESID 38 (S): HA 4.423 4.423 4.168 0.255 RESID 38 (S): CA 59.193 59.193 58.820 0.373 RESID 38 (S): CB 63.744 63.744 63.155 0.589 RESID 38 (S): H 8.392 8.392 8.220 0.172 RESID 39 (S): N 117.258 117.258 115.457 1.801 RESID 39 (S): HA 4.445 4.445 4.608 -0.163 RESID 39 (S): CA 58.933 58.933 57.754 1.179 RESID 39 (S): CB 63.711 63.711 64.820 -1.109 RESID 39 (S): H 8.283 8.283 8.237 0.046 RESID 40 (K): N 122.427 122.427 120.373 2.054 RESID 40 (K): HA 4.321 4.321 4.016 0.305 RESID 40 (K): CA 56.847 56.847 57.405 -0.558 RESID 40 (K): CB 32.764 32.764 31.327 1.437 RESID 40 (K): H 8.263 8.263 8.654 -0.391 RESID 41 (L): N 121.281 121.281 120.663 0.618 RESID 41 (L): HA 4.308 4.308 4.444 -0.136 RESID 41 (L): CA 55.335 55.335 54.804 0.531 RESID 41 (L): CB 42.212 42.212 43.111 -0.899 RESID 41 (L): H 8.068 8.068 7.830 0.238 RESID 42 (A): N 123.964 123.964 127.144 -3.180 RESID 42 (A): HA 4.274 4.274 4.481 -0.207 RESID 42 (A): CA 52.851 52.851 51.819 1.032 RESID 42 (A): CB 19.135 19.135 18.931 0.204 RESID 42 (A): H 8.111 8.111 8.177 -0.066 RESID 43 (A): N 122.146 122.146 127.476 -5.330 RESID 43 (A): HA 4.297 4.297 4.343 -0.046 RESID 43 (A): CA 52.727 52.727 52.478 0.249 RESID 43 (A): CB 19.318 19.318 20.241 -0.923 RESID 43 (A): H 8.101 8.101 8.244 -0.143 RESID 44 (K): N 119.454 119.454 121.439 -1.985 RESID 44 (K): HA 4.349 4.349 3.970 0.379 RESID 44 (K): CA 56.267 56.267 56.888 -0.621 RESID 44 (K): CB 32.825 32.825 31.389 1.437 RESID 44 (K): H 8.198 8.198 8.542 -0.344 RESID 45 (S): N 116.660 116.660 114.958 1.702 RESID 45 (S): HA 4.368 4.368 4.294 0.074 RESID 45 (S): CA 58.477 58.477 60.399 -1.922 RESID 45 (S): CB 64.063 64.063 63.810 0.253 RESID 45 (S): H 8.251 8.251 8.428 -0.177 RESID 46 (N): N 120.516 120.516 120.164 0.352 RESID 46 (N): HA 4.361 4.361 4.107 0.254 RESID 46 (N): CA 54.657 54.657 56.110 -1.453 RESID 46 (N): CB 37.649 37.649 37.766 -0.117 RESID 46 (N): H 8.498 8.498 8.653 -0.155 RESID 47 (E): N 117.964 117.964 117.454 0.510 RESID 47 (E): HA 3.350 3.350 3.204 0.146 RESID 47 (E): CA 59.213 59.213 59.038 0.175 RESID 47 (E): CB 28.998 28.998 29.000 -0.002 RESID 47 (E): H 8.016 8.016 8.159 -0.143 RESID 48 (Q): N 119.468 119.468 119.376 0.092 RESID 48 (Q): HA 4.250 4.250 4.063 0.187 RESID 48 (Q): CA 58.529 58.529 58.163 0.366 RESID 48 (Q): CB 28.902 28.902 28.289 0.613 RESID 48 (Q): H 7.892 7.892 7.492 0.400 RESID 49 (L): N 120.145 120.145 120.246 -0.101 RESID 49 (L): HA 4.232 4.232 3.957 0.275 RESID 49 (L): CA 57.479 57.479 57.682 -0.203 RESID 49 (L): CB 41.391 41.391 41.716 -0.325 RESID 49 (L): H 7.699 7.699 8.504 -0.805 RESID 50 (W): N 119.596 119.596 117.591 2.005 RESID 50 (W): HA 4.520 4.520 4.521 -0.001 RESID 50 (W): CA 58.353 58.353 57.202 1.151 RESID 50 (W): CB 28.880 28.880 27.988 0.892 RESID 50 (W): H 8.385 8.385 7.858 0.527 RESID 51 (E): N 119.362 119.362 119.215 0.147 RESID 51 (E): HA 4.145 4.145 4.128 0.017 RESID 51 (E): CA 60.035 60.035 59.363 0.672 RESID 51 (E): CB 29.675 29.675 29.031 0.644 RESID 51 (E): H 8.223 8.223 7.808 0.415 RESID 52 (I): N 119.018 119.018 119.454 -0.436 RESID 52 (I): HA 3.673 3.673 3.696 -0.023 RESID 52 (I): CA 65.511 65.511 65.090 0.421 RESID 52 (I): CB 38.532 38.532 38.134 0.398 RESID 52 (I): H 7.801 7.801 7.571 0.230 RESID 53 (M): N 118.133 118.133 117.268 0.865 RESID 53 (M): HA 4.452 4.452 4.078 0.374 RESID 53 (M): CA 58.216 58.216 58.682 -0.466 RESID 53 (M): CB 31.838 31.838 31.555 0.283 RESID 53 (M): H 8.411 8.411 7.710 0.701 RESID 54 (Q): N 120.855 120.855 119.260 1.595 RESID 54 (Q): HA 4.333 4.333 4.034 0.299 RESID 54 (Q): CA 59.004 59.004 58.947 0.057 RESID 54 (Q): CB 27.824 27.824 28.509 -0.685 RESID 54 (Q): H 8.860 8.860 8.259 0.601 RESID 55 (L): N 122.788 122.788 119.933 2.855 RESID 55 (L): HA 4.302 4.302 4.151 0.151 RESID 55 (L): CA 58.685 58.685 57.372 1.313 RESID 55 (L): CB 42.695 42.695 40.581 2.114 RESID 55 (L): H 8.298 8.298 8.050 0.248 RESID 56 (H): N 118.426 118.426 118.620 -0.194 RESID 56 (H): HA 4.317 4.317 4.289 0.028 RESID 56 (H): CA 60.732 60.732 60.446 0.286 RESID 56 (H): CB 30.530 30.530 29.767 0.763 RESID 56 (H): H 8.416 8.416 8.018 0.398 RESID 57 (H): N 121.197 121.197 119.329 1.868 RESID 57 (H): HA 4.318 4.318 4.664 -0.346 RESID 57 (H): CA 60.739 60.739 58.512 2.227 RESID 57 (H): CB 28.726 28.726 30.329 -1.603 RESID 57 (H): H 8.608 8.608 8.255 0.353 RESID 58 (Q): N 118.739 118.739 119.051 -0.312 RESID 58 (Q): HA 4.202 4.202 4.282 -0.080 RESID 58 (Q): CA 59.507 59.507 58.948 0.559 RESID 58 (Q): CB 29.111 29.111 28.639 0.472 RESID 58 (Q): H 9.206 9.206 8.117 1.089 RESID 59 (R): N 122.498 122.498 120.505 1.993 RESID 59 (R): HA 3.437 3.437 3.786 -0.349 RESID 59 (R): CA 60.361 60.361 59.711 0.650 RESID 59 (R): H 8.623 8.623 8.959 -0.336 RESID 60 (S): N 114.930 114.930 115.593 -0.663 RESID 60 (S): HA 4.515 4.515 4.257 0.258 RESID 60 (S): CA 64.832 64.832 61.564 3.268 RESID 60 (S): CB 63.583 63.583 63.178 0.404 RESID 60 (S): H 7.993 7.993 8.413 -0.420 RESID 61 (R): N 124.417 124.417 122.395 2.022 RESID 61 (R): HA 4.204 4.204 4.165 0.039 RESID 61 (R): CA 58.852 58.852 59.702 -0.850 RESID 61 (R): CB 29.077 29.077 30.194 -1.117 RESID 61 (R): H 9.569 9.569 8.784 0.785 RESID 62 (Y): N 124.484 124.484 120.654 3.830 RESID 62 (Y): HA 4.676 4.676 4.280 0.396 RESID 62 (Y): CA 61.006 61.006 61.936 -0.930 RESID 62 (Y): CB 38.392 38.392 38.743 -0.351 RESID 62 (Y): H 8.622 8.622 8.024 0.598 RESID 63 (I): N 119.789 119.789 119.085 0.704 RESID 63 (I): HA 3.492 3.492 3.732 -0.240 RESID 63 (I): CA 65.693 65.693 65.527 0.166 RESID 63 (I): CB 38.023 38.023 38.286 -0.264 RESID 63 (I): H 7.588 7.588 8.072 -0.484 RESID 64 (Y): N 120.485 120.485 120.802 -0.317 RESID 64 (Y): HA 4.577 4.577 4.415 0.162 RESID 64 (Y): CA 61.759 61.759 61.701 0.058 RESID 64 (Y): CB 39.772 39.772 38.446 1.326 RESID 64 (Y): H 9.166 9.166 9.215 -0.049 RESID 65 (T): N 117.072 117.072 116.380 0.692 RESID 65 (T): HA 3.562 3.562 3.999 -0.437 RESID 65 (T): CA 67.016 67.016 66.873 0.144 RESID 65 (T): CB 68.711 68.711 69.115 -0.404 RESID 65 (T): H 8.987 8.987 8.236 0.751 RESID 66 (L): N 122.107 122.107 121.535 0.572 RESID 66 (L): HA 3.782 3.782 4.233 -0.451 RESID 66 (L): CA 58.476 58.476 58.121 0.355 RESID 66 (L): CB 43.183 43.183 40.859 2.324 RESID 66 (L): H 8.286 8.286 7.705 0.581 RESID 67 (Y): N 115.264 115.264 119.177 -3.913 RESID 67 (Y): HA 4.344 4.344 4.054 0.290 RESID 67 (Y): CA 60.830 60.830 61.613 -0.783 RESID 67 (Y): CB 40.376 40.376 39.403 0.973 RESID 67 (Y): H 7.983 7.983 8.357 -0.374 RESID 68 (Y): N 113.945 113.945 116.155 -2.210 RESID 68 (Y): HA 3.699 3.699 4.188 -0.489 RESID 68 (Y): CA 62.030 62.030 60.334 1.696 RESID 68 (Y): CB 38.046 38.046 38.711 -0.665 RESID 68 (Y): H 8.297 8.297 7.584 0.713 RESID 69 (K): N 114.346 114.346 118.626 -4.280 RESID 69 (K): HA 4.564 4.564 4.321 0.243 RESID 69 (K): CA 56.821 56.821 56.867 -0.046 RESID 69 (K): CB 31.980 31.980 33.155 -1.175 RESID 69 (K): H 7.084 7.084 7.459 -0.375 RESID 70 (R): N 114.676 114.676 119.456 -4.780 RESID 70 (R): HA 4.251 4.251 4.122 0.129 RESID 70 (R): CA 56.314 56.314 57.251 -0.937 RESID 70 (R): CB 31.128 31.128 30.709 0.419 RESID 70 (R): H 8.178 8.178 8.161 0.017 RESID 71 (K): N 115.371 115.371 115.608 -0.237 RESID 71 (K): HA 4.036 4.036 3.793 0.243 RESID 71 (K): CA 57.121 57.121 57.114 0.007 RESID 71 (K): CB 28.897 28.897 30.459 -1.562 RESID 71 (K): H 6.843 6.843 7.769 -0.926 RESID 72 (A): N 117.701 117.701 121.016 -3.315 RESID 72 (A): HA 4.395 4.395 4.466 -0.071 RESID 72 (A): CA 52.597 52.597 52.034 0.563 RESID 72 (A): CB 21.560 21.560 19.924 1.635 RESID 72 (A): H 8.560 8.560 7.687 0.873 RESID 73 (I): N 107.605 107.605 117.478 -9.873 RESID 73 (I): CB 42.724 42.724 41.630 1.094 RESID 73 (I): H 7.074 7.074 7.386 -0.312 RESID 74 (S): N 118.425 118.425 118.286 0.139 RESID 74 (S): HA 4.484 4.484 4.912 -0.428 RESID 74 (S): CA 57.082 57.082 56.901 0.181 RESID 74 (S): CB 65.396 65.396 65.579 -0.183 RESID 74 (S): H 8.797 8.797 8.387 0.410 RESID 75 (K): N 121.891 121.891 124.351 -2.460 RESID 75 (K): HA 3.851 3.851 4.158 -0.307 RESID 75 (K): CA 59.624 59.624 59.998 -0.374 RESID 75 (K): CB 32.368 32.368 32.456 -0.088 RESID 75 (K): H 9.024 9.024 9.214 -0.190 RESID 76 (D): N 115.908 115.908 118.055 -2.147 RESID 76 (D): HA 4.423 4.423 4.415 0.008 RESID 76 (D): CA 57.362 57.362 57.495 -0.133 RESID 76 (D): CB 40.391 40.391 40.210 0.181 RESID 76 (D): H 8.161 8.161 8.469 -0.308 RESID 77 (L): N 121.705 121.705 120.905 0.800 RESID 77 (L): HA 4.180 4.180 4.115 0.065 RESID 77 (L): CA 57.818 57.818 57.826 -0.008 RESID 77 (L): H 8.345 8.345 7.437 0.908 RESID 78 (Y): N 121.511 121.511 119.931 1.580 RESID 78 (Y): HA 3.789 3.789 3.981 -0.192 RESID 78 (Y): CA 62.857 62.857 60.675 2.183 RESID 78 (Y): CB 38.369 38.369 37.700 0.668 RESID 78 (Y): H 8.598 8.598 8.623 -0.025 RESID 79 (D): N 117.189 117.189 119.704 -2.515 RESID 79 (D): HA 4.066 4.066 4.011 0.055 RESID 79 (D): CA 57.219 57.219 57.412 -0.193 RESID 79 (D): CB 40.003 40.003 40.815 -0.812 RESID 79 (D): H 9.106 9.106 8.510 0.596 RESID 80 (W): N 123.400 123.400 122.634 0.766 RESID 80 (W): HA 4.160 4.160 4.130 0.030 RESID 80 (W): CA 62.368 62.368 61.784 0.584 RESID 80 (W): CB 29.969 29.969 29.349 0.620 RESID 80 (W): H 7.931 7.931 8.491 -0.560 RESID 81 (L): N 119.674 119.674 118.820 0.854 RESID 81 (L): HA 3.971 3.971 2.682 1.289 RESID 81 (L): CA 58.294 58.294 57.542 0.751 RESID 81 (L): CB 41.818 41.818 41.539 0.279 RESID 81 (L): H 8.814 8.814 8.273 0.541 RESID 82 (I): N 118.746 118.746 119.062 -0.316 RESID 82 (I): HA 3.861 3.861 3.869 -0.008 RESID 82 (I): CA 62.734 62.734 64.079 -1.345 RESID 82 (I): CB 36.236 36.236 37.974 -1.738 RESID 82 (I): H 7.886 7.886 7.591 0.295 RESID 83 (K): N 124.819 124.819 119.072 5.747 RESID 83 (K): HA 3.911 3.911 4.114 -0.203 RESID 83 (K): CA 59.643 59.643 58.066 1.577 RESID 83 (K): CB 32.027 32.027 32.733 -0.706 RESID 83 (K): H 8.224 8.224 7.517 0.707 RESID 84 (E): N 115.404 115.404 118.028 -2.624 RESID 84 (E): HA 3.841 3.841 4.317 -0.476 RESID 84 (E): CA 55.582 55.582 54.879 0.703 RESID 84 (E): CB 29.459 29.459 28.531 0.928 RESID 84 (E): H 8.138 8.138 7.262 0.876 RESID 85 (K): N 111.563 111.563 118.013 -6.450 RESID 85 (K): HA 3.820 3.820 4.015 -0.195 RESID 85 (K): CA 57.890 57.890 57.281 0.609 RESID 85 (K): CB 28.005 28.005 30.675 -2.670 RESID 85 (K): H 7.719 7.719 7.887 -0.168 RESID 86 (Y): N 116.916 116.916 118.165 -1.249 RESID 86 (Y): HA 4.137 4.137 4.415 -0.278 RESID 86 (Y): CA 61.228 61.228 58.070 3.158 RESID 86 (Y): CB 39.535 39.535 40.778 -1.243 RESID 86 (Y): H 8.521 8.521 8.141 0.380 RESID 87 (A): N 113.715 113.715 118.788 -5.073 RESID 87 (A): HA 4.738 4.738 4.515 0.223 RESID 87 (A): CA 49.121 49.121 50.576 -1.455 RESID 87 (A): CB 23.295 23.295 21.811 1.484 RESID 87 (A): H 6.959 6.959 7.657 -0.698 RESID 88 (D): N 119.344 119.344 119.285 0.059 RESID 88 (D): HA 4.544 4.544 4.834 -0.290 RESID 88 (D): CA 52.714 52.714 53.283 -0.569 RESID 88 (D): CB 41.845 41.845 43.862 -2.017 RESID 88 (D): H 7.870 7.870 8.441 -0.571 RESID 89 (K): N 125.312 125.312 125.520 -0.208 RESID 89 (K): HA 3.834 3.834 4.170 -0.336 RESID 89 (K): CA 59.409 59.409 59.365 0.044 RESID 89 (K): CB 32.848 32.848 32.768 0.080 RESID 89 (K): H 8.467 8.467 8.752 -0.285 RESID 90 (L): N 119.899 119.899 121.191 -1.292 RESID 90 (L): HA 4.023 4.023 4.011 0.011 RESID 90 (L): CA 57.049 57.049 57.984 -0.935 RESID 90 (L): CB 41.099 41.099 41.730 -0.631 RESID 90 (L): H 8.076 8.076 7.833 0.243 RESID 91 (L): N 123.148 123.148 120.186 2.962 RESID 91 (L): HA 3.498 3.498 3.776 -0.278 RESID 91 (L): CA 56.971 56.971 57.717 -0.746 RESID 91 (L): CB 41.823 41.823 41.709 0.114 RESID 91 (L): H 7.120 7.120 7.778 -0.658 RESID 92 (I): N 116.780 116.780 118.548 -1.768 RESID 92 (I): HA 3.265 3.265 3.592 -0.327 RESID 92 (I): CA 65.178 65.178 65.193 -0.015 RESID 92 (I): CB 38.209 38.209 37.505 0.704 RESID 92 (I): H 7.384 7.384 7.641 -0.257 RESID 93 (A): N 117.061 117.061 122.267 -5.206 RESID 93 (A): HA 3.930 3.930 4.022 -0.092 RESID 93 (A): CA 54.839 54.839 55.402 -0.563 RESID 93 (A): CB 18.125 18.125 18.145 -0.020 RESID 93 (A): H 7.437 7.437 8.644 -1.207 RESID 94 (K): N 116.036 116.036 118.909 -2.873 RESID 94 (K): HA 3.803 3.803 3.527 0.276 RESID 94 (K): CA 56.945 56.945 58.429 -1.484 RESID 94 (K): CB 31.047 31.047 31.511 -0.464 RESID 94 (K): H 7.012 7.012 7.545 -0.533 RESID 95 (W): N 118.700 118.700 116.653 2.047 RESID 95 (W): HA 4.814 4.814 4.534 0.280 RESID 95 (W): CA 57.136 57.136 59.155 -2.019 RESID 95 (W): CB 28.171 28.171 29.071 -0.900 RESID 95 (W): H 7.611 7.611 7.441 0.170 RESID 96 (R): N 113.031 113.031 116.623 -3.592 RESID 96 (R): HA 4.233 4.233 4.207 0.026 RESID 96 (R): CA 56.234 56.234 58.234 -2.001 RESID 96 (R): CB 30.245 30.245 30.491 -0.245 RESID 96 (R): H 7.066 7.066 7.437 -0.371 RESID 97 (K): N 123.252 123.252 119.235 4.017 RESID 97 (K): HA 4.634 4.634 4.283 0.351 RESID 97 (K): CA 54.937 54.937 57.069 -2.132 RESID 97 (K): CB 34.166 34.166 32.877 1.289 RESID 97 (K): H 8.467 8.467 8.237 0.230 RESID 98 (T): N 119.993 119.993 111.862 8.131 RESID 98 (T): HA 4.224 4.224 4.463 -0.239 RESID 98 (T): CA 64.670 64.670 61.751 2.919 RESID 98 (T): CB 69.200 69.200 69.604 -0.404 RESID 98 (T): H 8.329 8.329 8.179 0.150 RESID 99 (G): N 116.645 116.645 112.560 4.085 RESID 99 (G): CA 45.047 45.047 44.869 0.178 RESID 99 (G): H 9.273 9.273 8.768 0.505 RESID 100 (Y): N 120.784 120.784 119.987 0.797 RESID 100 (Y): HA 4.704 4.704 4.792 -0.088 RESID 100 (Y): CA 57.697 57.697 55.903 1.794 RESID 100 (Y): CB 39.413 39.413 37.282 2.131 RESID 100 (Y): H 8.457 8.457 8.157 0.300 RESID 101 (E): N 119.482 119.482 122.089 -2.607 RESID 101 (E): HA 4.601 4.601 4.564 0.037 RESID 101 (E): CA 61.207 61.207 57.065 4.142 RESID 101 (E): CB 29.648 29.648 30.444 -0.795 RESID 101 (E): H 9.836 9.836 8.629 1.207 RESID 102 (K): N 115.179 115.179 120.926 -5.747 RESID 102 (K): HA 4.295 4.295 4.661 -0.366 RESID 102 (K): CA 54.207 54.207 55.710 -1.503 RESID 102 (K): CB 32.489 32.489 32.845 -0.356 RESID 102 (K): H 8.291 8.291 7.935 0.356 RESID 103 (L): N 119.637 119.637 116.934 2.703 RESID 103 (L): HA 4.385 4.385 4.963 -0.578 RESID 103 (L): CA 56.549 56.549 53.850 2.699 RESID 103 (L): CB 43.864 43.864 44.376 -0.512 RESID 103 (L): H 7.642 7.642 7.658 -0.016 RESID 104 (C): N 129.651 129.651 116.541 13.110 RESID 104 (C): HA 4.498 4.498 5.125 -0.627 RESID 104 (C): CA 58.076 58.076 58.482 -0.406 RESID 104 (C): CB 32.301 32.301 28.137 4.164 RESID 104 (C): H 8.638 8.638 8.912 -0.274 RESID 105 (C): N 120.206 120.206 118.261 1.945 RESID 105 (C): HA 4.806 4.806 4.771 0.035 RESID 105 (C): CA 58.271 58.271 56.934 1.337 RESID 105 (C): CB 32.062 32.062 29.902 2.160 RESID 105 (C): H 8.158 8.158 7.948 0.210 RESID 106 (L): N 115.513 115.513 120.943 -5.430 RESID 106 (L): HA 4.054 4.054 4.210 -0.156 RESID 106 (L): CA 56.110 56.110 56.521 -0.411 RESID 106 (L): CB 41.227 41.227 42.313 -1.086 RESID 106 (L): H 8.466 8.466 8.115 0.351 RESID 107 (R): N 122.711 122.711 119.223 3.488 RESID 107 (R): HA 3.993 3.993 4.324 -0.331 RESID 107 (R): CA 58.311 58.311 56.415 1.896 RESID 107 (R): CB 28.965 28.965 29.582 -0.617 RESID 107 (R): H 8.131 8.131 8.172 -0.041 RESID 108 (C): N 119.055 119.055 117.804 1.251 RESID 108 (C): HA 4.101 4.101 4.721 -0.620 RESID 108 (C): CA 63.936 63.936 57.583 6.353 RESID 108 (C): CB 30.934 30.934 27.365 3.569 RESID 108 (C): H 8.010 8.010 7.905 0.105 RESID 109 (I): N 107.315 107.315 113.419 -6.104 RESID 109 (I): HA 4.684 4.684 4.446 0.238 RESID 109 (I): CA 60.483 60.483 61.104 -0.621 RESID 109 (I): CB 38.320 38.320 38.925 -0.605 RESID 109 (I): H 7.105 7.105 7.472 -0.367 RESID 110 (Q): N 122.468 122.468 121.631 0.837 RESID 110 (Q): HA 4.268 4.268 4.491 -0.223 RESID 110 (Q): CA 55.981 55.981 55.288 0.693 RESID 110 (Q): CB 29.656 29.656 28.641 1.015 RESID 110 (Q): H 7.156 7.156 8.228 -1.072 RESID 111 (K): N 124.650 124.650 124.240 0.410 RESID 111 (K): HA 4.246 4.246 4.421 -0.175 RESID 111 (K): CA 56.546 56.546 56.193 0.353 RESID 111 (K): CB 32.846 32.846 33.540 -0.694 RESID 111 (K): H 8.522 8.522 8.549 -0.027 RESID 112 (N): N 120.972 120.972 116.850 4.122 RESID 112 (N): HA 4.778 4.778 4.444 0.334 RESID 112 (N): CA 52.902 52.902 54.402 -1.500 RESID 112 (N): CB 39.328 39.328 38.559 0.768 RESID 112 (N): H 8.360 8.360 8.446 -0.086 RESID 113 (E): N 121.710 121.710 120.165 1.545 RESID 113 (E): HA 4.248 4.248 4.442 -0.194 RESID 113 (E): CA 58.611 58.611 55.974 2.637 RESID 113 (E): CB 29.590 29.590 31.433 -1.843 RESID 113 (E): H 9.023 9.023 8.568 0.456 RESID 114 (T): N 112.186 112.186 115.491 -3.305 RESID 114 (T): HA 4.321 4.321 4.075 0.246 RESID 114 (T): CA 63.161 63.161 62.869 0.292 RESID 114 (T): CB 69.481 69.481 67.879 1.602 RESID 114 (T): H 8.112 8.112 8.386 -0.274 RESID 115 (N): N 119.112 119.112 118.022 1.090 RESID 115 (N): HA 4.829 4.829 4.888 -0.059 RESID 115 (N): CA 53.110 53.110 52.252 0.858 RESID 115 (N): CB 38.659 38.659 40.889 -2.230 RESID 115 (N): H 8.047 8.047 8.278 -0.231 RESID 116 (N): N 117.175 117.175 118.178 -1.003 RESID 116 (N): HA 4.615 4.615 5.060 -0.445 RESID 116 (N): CA 53.965 53.965 53.053 0.912 RESID 116 (N): CB 38.173 38.173 40.411 -2.238 RESID 116 (N): H 8.364 8.364 8.418 -0.054 RESID 117 (G): N 107.294 107.294 107.959 -0.665 RESID 117 (G): CA 45.882 45.882 44.661 1.221 RESID 117 (G): H 8.264 8.264 8.318 -0.054 RESID 118 (S): N 115.475 115.475 116.580 -1.105 RESID 118 (S): HA 4.586 4.586 4.752 -0.166 RESID 118 (S): CA 57.974 57.974 58.086 -0.112 RESID 118 (S): CB 64.479 64.479 65.287 -0.808 RESID 118 (S): H 7.905 7.905 8.319 -0.414 RESID 119 (T): N 111.360 111.360 115.790 -4.430 RESID 119 (T): HA 4.450 4.450 4.661 -0.211 RESID 119 (T): CA 61.215 61.215 61.267 -0.052 RESID 119 (T): CB 70.569 70.569 70.985 -0.416 RESID 119 (T): H 8.044 8.044 8.160 -0.116 RESID 120 (C): N 122.708 122.708 120.636 2.072 RESID 120 (C): HA 4.255 4.255 4.824 -0.569 RESID 120 (C): CA 61.469 61.469 57.608 3.861 RESID 120 (C): CB 30.892 30.892 29.024 1.868 RESID 120 (C): H 8.045 8.045 8.464 -0.419 RESID 121 (I): N 132.463 132.463 123.453 9.010 RESID 121 (I): HA 4.025 4.025 3.925 0.100 RESID 121 (I): CA 63.353 63.353 63.144 0.209 RESID 121 (I): CB 38.222 38.222 38.429 -0.207 RESID 121 (I): H 8.237 8.237 8.413 -0.176 RESID 122 (C): N 123.931 123.931 118.192 5.739 RESID 122 (C): HA 4.233 4.233 3.458 0.775 RESID 122 (C): CA 60.230 60.230 60.440 -0.210 RESID 122 (C): CB 30.602 30.602 25.645 4.957 RESID 122 (C): H 9.355 9.355 7.663 1.692 RESID 123 (R): N 119.561 119.561 121.685 -2.124 RESID 123 (R): HA 4.150 4.150 4.327 -0.177 RESID 123 (R): CA 53.177 53.177 58.058 -4.881 RESID 123 (R): CB 27.961 27.961 30.220 -2.259 RESID 123 (R): H 7.677 7.677 7.861 -0.184 RESID 124 (V): N 122.794 122.794 121.957 0.837 RESID 124 (V): HA 4.081 4.081 3.963 0.118 RESID 124 (V): CA 60.647 60.647 61.401 -0.754 RESID 124 (V): CB 32.857 32.857 31.209 1.648 RESID 124 (V): H 7.578 7.578 7.459 0.119 RESID 125 (P): HA 4.263 4.263 4.495 -0.232 RESID 125 (P): CA 63.268 63.268 62.347 0.921 RESID 125 (P): CB 32.379 32.379 32.874 -0.495 RESID 126 (R): N 128.350 128.350 120.325 8.025 RESID 126 (R): HA 3.912 3.912 4.120 -0.207 RESID 126 (R): CA 59.653 59.653 59.185 0.468 RESID 126 (R): CB 29.339 29.339 29.362 -0.023 RESID 126 (R): H 9.534 9.534 8.818 0.716 RESID 127 (A): N 119.169 119.169 121.561 -2.392 RESID 127 (A): HA 4.192 4.192 4.155 0.037 RESID 127 (A): CA 55.227 55.227 55.089 0.138 RESID 127 (A): CB 18.363 18.363 17.911 0.452 RESID 127 (A): H 9.263 9.263 8.456 0.807 RESID 128 (Q): N 117.345 117.345 118.434 -1.089 RESID 128 (Q): HA 4.209 4.209 4.125 0.084 RESID 128 (Q): CA 58.506 58.506 58.457 0.049 RESID 128 (Q): CB 28.220 28.220 27.995 0.225 RESID 128 (Q): H 7.448 7.448 8.380 -0.932 RESID 129 (L): N 120.561 120.561 120.127 0.434 RESID 129 (L): HA 4.088 4.088 3.900 0.188 RESID 129 (L): CA 57.952 57.952 57.945 0.007 RESID 129 (L): CB 41.817 41.817 41.750 0.067 RESID 129 (L): H 7.622 7.622 7.554 0.068 RESID 130 (E): N 119.122 119.122 118.608 0.514 RESID 130 (E): HA 3.956 3.956 3.888 0.068 RESID 130 (E): CA 59.353 59.353 59.953 -0.600 RESID 130 (E): CB 29.337 29.337 29.345 -0.008 RESID 130 (E): H 8.656 8.656 8.114 0.542 RESID 131 (E): N 121.469 121.469 119.088 2.381 RESID 131 (E): HA 4.163 4.163 4.020 0.143 RESID 131 (E): CA 59.288 59.288 59.927 -0.639 RESID 131 (E): CB 29.422 29.422 29.312 0.110 RESID 131 (E): H 7.922 7.922 7.764 0.158 RESID 132 (E): N 119.241 119.241 118.624 0.617 RESID 132 (E): HA 3.998 3.998 4.050 -0.052 RESID 132 (E): CA 59.327 59.327 59.261 0.066 RESID 132 (E): CB 29.421 29.421 29.214 0.207 RESID 132 (E): H 8.099 8.099 7.616 0.483 RESID 133 (A): N 121.302 121.302 122.224 -0.922 RESID 133 (A): HA 4.053 4.053 4.039 0.014 RESID 133 (A): CA 54.973 54.973 55.275 -0.302 RESID 133 (A): CB 18.154 18.154 18.395 -0.241 RESID 133 (A): H 7.795 7.795 7.704 0.091 RESID 134 (R): N 118.757 118.757 118.294 0.463 RESID 134 (R): HA 4.143 4.143 4.064 0.079 RESID 134 (R): CA 59.438 59.438 59.209 0.229 RESID 134 (R): CB 30.148 30.148 30.321 -0.173 RESID 134 (R): H 8.145 8.145 8.060 0.085 RESID 135 (K): N 119.496 119.496 119.219 0.277 RESID 135 (K): HA 4.073 4.073 4.199 -0.126 RESID 135 (K): CA 59.327 59.327 58.231 1.096 RESID 135 (K): CB 32.539 32.539 32.486 0.053 RESID 135 (K): H 8.036 8.036 7.868 0.168 RESID 136 (K): N 116.645 116.645 117.487 -0.842 RESID 136 (K): HA 4.362 4.362 4.478 -0.116 RESID 136 (K): CA 56.575 56.575 55.361 1.214 RESID 136 (K): CB 33.629 33.629 32.242 1.387 RESID 136 (K): H 7.682 7.682 7.629 0.053 RESID 137 (G): N 109.349 109.349 109.293 0.056 RESID 137 (G): CA 46.358 46.358 46.278 0.080 RESID 137 (G): H 8.064 8.064 7.792 0.272 RESID 138 (T): N 112.870 112.870 113.816 -0.946 RESID 138 (T): HA 4.735 4.735 4.685 0.050 RESID 138 (T): CA 59.308 59.308 60.489 -1.181 RESID 138 (T): CB 70.755 70.755 70.778 -0.022 RESID 138 (T): H 8.111 8.111 8.204 -0.093 RESID 139 (Q): N 118.177 118.177 119.104 -0.927 RESID 139 (Q): HA 4.609 4.609 4.727 -0.118 RESID 139 (Q): CA 54.435 54.435 55.116 -0.681 RESID 139 (Q): CB 30.777 30.777 31.061 -0.284 RESID 139 (Q): H 8.227 8.227 8.203 0.024 RESID 140 (V): N 123.601 123.601 119.285 4.316 RESID 140 (V): HA 3.790 3.790 4.383 -0.593 RESID 140 (V): CA 63.934 63.934 62.007 1.927 RESID 140 (V): CB 32.154 32.154 34.382 -2.228 RESID 140 (V): H 8.839 8.839 8.239 0.600 RESID 141 (S): HA 4.524 4.524 4.677 -0.153 RESID 141 (S): CA 57.841 57.841 58.630 -0.789 RESID 141 (S): CB 64.174 64.174 63.840 0.334 RESID 142 (F): N 123.726 123.726 126.606 -2.880 RESID 142 (F): HA 4.458 4.458 4.835 -0.377 RESID 142 (F): CA 58.673 58.673 57.756 0.917 RESID 142 (F): CB 40.055 40.055 40.967 -0.912 RESID 142 (F): H 7.534 7.534 8.394 -0.860 RESID 143 (H): N 126.548 126.548 119.208 7.340 RESID 143 (H): HA 4.336 4.336 4.557 -0.221 RESID 143 (H): CA 56.837 56.837 55.742 1.095 RESID 143 (H): CB 31.949 31.949 31.940 0.009 RESID 143 (H): H 8.308 8.308 7.252 1.056 RESID 144 (Q): N 115.094 115.094 115.640 -0.546 RESID 144 (Q): HA 4.433 4.433 4.519 -0.086 RESID 144 (Q): CA 54.210 54.210 53.748 0.462 RESID 144 (Q): CB 32.925 32.925 31.595 1.330 RESID 144 (Q): H 7.203 7.203 7.025 0.178 RESID 145 (C): N 123.088 123.088 118.553 4.535 RESID 145 (C): HA 4.961 4.961 4.930 0.031 RESID 145 (C): CA 57.978 57.978 56.977 1.001 RESID 145 (C): CB 33.555 33.555 29.718 3.837 RESID 145 (C): H 8.668 8.668 8.665 0.003 RESID 146 (V): N 113.265 113.265 117.937 -4.672 RESID 146 (V): HA 4.238 4.238 4.162 0.076 RESID 146 (V): CA 64.001 64.001 65.237 -1.236 RESID 146 (V): CB 32.157 32.157 32.053 0.104 RESID 146 (V): H 8.198 8.198 8.281 -0.083 RESID 147 (H): N 120.556 120.556 118.453 2.103 RESID 147 (H): HA 4.604 4.604 4.356 0.248 RESID 147 (H): CA 58.708 58.708 58.648 0.060 RESID 147 (H): CB 32.204 32.204 29.360 2.844 RESID 147 (H): H 7.151 7.151 8.250 -1.099 RESID 148 (C): N 112.110 112.110 112.137 -0.027 RESID 148 (C): HA 4.889 4.889 4.840 0.049 RESID 148 (C): CA 57.952 57.952 55.556 2.396 RESID 148 (C): CB 32.956 32.956 30.258 2.698 RESID 148 (C): H 7.413 7.413 7.270 0.143 RESID 149 (G): N 112.797 112.797 108.240 4.557 RESID 149 (G): CA 45.327 45.327 44.345 0.982 RESID 149 (G): H 6.949 6.949 8.301 -1.352 RESID 150 (C): N 127.277 127.277 121.280 5.997 RESID 150 (C): HA 3.932 3.932 4.630 -0.698 RESID 150 (C): CA 61.362 61.362 57.064 4.298 RESID 150 (C): CB 30.632 30.632 30.000 0.632 RESID 150 (C): H 8.240 8.240 7.170 1.070 RESID 151 (R): N 125.476 125.476 126.996 -1.520 RESID 151 (R): HA 4.775 4.775 4.433 0.342 RESID 151 (R): CA 56.164 56.164 55.246 0.918 RESID 151 (R): CB 30.354 30.354 29.000 1.355 RESID 151 (R): H 8.492 8.492 8.498 -0.006 RESID 152 (G): N 117.275 117.275 109.208 8.067 RESID 152 (G): CA 45.523 45.523 45.194 0.329 RESID 152 (G): H 9.812 9.812 8.000 1.812 RESID 153 (C): N 126.187 126.187 118.765 7.422 RESID 153 (C): HA 4.842 4.842 4.835 0.007 RESID 153 (C): CA 57.130 57.130 55.842 1.288 RESID 153 (C): CB 31.368 31.368 28.204 3.164 RESID 153 (C): H 8.930 8.930 8.267 0.663 RESID 154 (A): N 125.869 125.869 126.182 -0.313 RESID 154 (A): HA 4.159 4.159 4.938 -0.779 RESID 154 (A): CA 53.187 53.187 51.519 1.668 RESID 154 (A): CB 18.937 18.937 21.513 -2.576 RESID 154 (A): H 8.616 8.616 8.381 0.235 RESID 155 (S): N 116.724 116.724 116.793 -0.069 RESID 155 (S): HA 4.283 4.283 4.487 -0.204 RESID 155 (S): CA 60.136 60.136 59.416 0.720 RESID 155 (S): CB 63.575 63.575 64.298 -0.723 RESID 155 (S): H 9.358 9.358 8.966 0.392 RESID 156 (T): N 111.893 111.893 115.613 -3.720 RESID 156 (T): HA 4.358 4.358 4.477 -0.119 RESID 156 (T): CA 61.264 61.264 62.298 -1.034 RESID 156 (T): CB 69.999 69.999 68.830 1.169 RESID 156 (T): H 7.638 7.638 7.953 -0.315 N HA C CA CB H RESID 1 (S): -1.219 0.054 ----- 0.417 -1.126 -0.199 RESID 2 (P): ----- -0.142 ----- 0.423 -0.153 ----- RESID 3 (R): 1.623 -0.362 ----- 0.350 -0.269 -0.015 RESID 4 (I): 2.202 -0.280 ----- 0.113 -1.225 -0.100 RESID 5 (K): 4.934 0.365 ----- -0.953 0.389 -0.038 RESID 6 (T): 0.575 -0.224 ----- -0.074 0.688 -0.156 RESID 7 (R): -1.301 -0.234 ----- 0.708 -1.105 0.023 RESID 8 (R): 2.555 -0.221 ----- 0.319 -0.504 0.055 RESID 9 (S): 1.935 -0.170 ----- 0.718 -0.135 -0.010 RESID 10 (K): -1.098 -0.032 ----- 0.503 -0.228 -0.083 RESID 11 (P): ----- -0.091 ----- 0.268 -0.016 ----- RESID 12 (A): 3.601 0.083 ----- -1.095 1.539 0.104 RESID 13 (P): ----- -0.245 ----- 0.306 0.180 ----- RESID 14 (D): -0.768 0.101 ----- -1.236 0.567 -0.532 RESID 15 (G): 5.378 ----- ----- -1.463 ----- 0.406 RESID 16 (F): 0.287 -0.114 ----- 1.257 0.520 -0.183 RESID 17 (E): -3.889 -0.088 ----- -0.019 -0.716 0.969 RESID 18 (K): -1.982 0.105 ----- -0.816 -0.065 -0.503 RESID 19 (I): -1.161 0.031 ----- 1.548 1.492 -0.427 RESID 20 (K): 1.505 -0.253 ----- 1.576 -0.085 0.046 RESID 21 (P): ----- -0.222 ----- 1.834 -0.737 ----- RESID 22 (T): -0.328 -0.195 ----- -0.447 0.426 -1.017 RESID 23 (L): -0.462 0.568 ----- 0.991 -1.408 0.543 RESID 24 (T): 4.622 0.096 ----- 1.039 0.722 1.540 RESID 25 (D): 1.389 0.099 ----- 1.142 -0.376 0.002 RESID 26 (F): -2.083 0.297 ----- 0.837 0.666 -0.037 RESID 27 (E): 1.785 0.113 ----- 0.549 0.326 0.100 RESID 28 (I): 2.559 -0.047 ----- 1.599 1.246 0.709 RESID 29 (Q): -0.672 0.092 ----- 0.599 1.516 0.582 RESID 30 (L): 1.222 0.084 ----- -0.058 0.453 0.383 RESID 31 (R): 0.863 0.034 ----- -0.674 0.196 -0.177 RESID 32 (D): 0.521 0.116 ----- -0.505 -0.018 0.617 RESID 33 (A): -0.507 0.434 ----- -1.066 0.248 0.525 RESID 34 (Q): -2.922 0.241 ----- -2.436 1.015 -0.857 RESID 35 (K): 2.810 0.012 ----- -0.590 0.434 -0.228 RESID 36 (D): 0.404 0.187 ----- -1.394 0.276 0.135 RESID 37 (K): 4.307 0.351 ----- -1.273 -0.175 0.778 RESID 38 (S): 3.539 0.255 ----- 0.373 0.589 0.172 RESID 39 (S): 1.801 -0.163 ----- 1.179 -1.109 0.046 RESID 40 (K): 2.054 0.305 ----- -0.558 1.437 -0.391 RESID 41 (L): 0.618 -0.136 ----- 0.531 -0.899 0.238 RESID 42 (A): -3.180 -0.207 ----- 1.032 0.204 -0.066 RESID 43 (A): -5.330 -0.046 ----- 0.249 -0.923 -0.143 RESID 44 (K): -1.985 0.379 ----- -0.621 1.437 -0.344 RESID 45 (S): 1.702 0.074 ----- -1.922 0.253 -0.177 RESID 46 (N): 0.352 0.254 ----- -1.453 -0.117 -0.155 RESID 47 (E): 0.510 0.146 ----- 0.175 -0.002 -0.143 RESID 48 (Q): 0.092 0.187 ----- 0.366 0.613 0.400 RESID 49 (L): -0.101 0.275 ----- -0.203 -0.325 -0.805 RESID 50 (W): 2.005 -0.001 ----- 1.151 0.892 0.527 RESID 51 (E): 0.147 0.017 ----- 0.672 0.644 0.415 RESID 52 (I): -0.436 -0.023 ----- 0.421 0.398 0.230 RESID 53 (M): 0.865 0.374 ----- -0.466 0.283 0.701 RESID 54 (Q): 1.595 0.299 ----- 0.057 -0.685 0.601 RESID 55 (L): 2.855 0.151 ----- 1.313 2.114 0.248 RESID 56 (H): -0.194 0.028 ----- 0.286 0.763 0.398 RESID 57 (H): 1.868 -0.346 ----- 2.227 -1.603 0.353 RESID 58 (Q): -0.312 -0.080 ----- 0.559 0.472 1.089 RESID 59 (R): 1.993 -0.349 ----- 0.650 ----- -0.336 RESID 60 (S): -0.663 0.258 ----- 3.268 0.404 -0.420 RESID 61 (R): 2.022 0.039 ----- -0.850 -1.117 0.785 RESID 62 (Y): 3.830 0.396 ----- -0.930 -0.351 0.598 RESID 63 (I): 0.704 -0.240 ----- 0.166 -0.264 -0.484 RESID 64 (Y): -0.317 0.162 ----- 0.058 1.326 -0.049 RESID 65 (T): 0.692 -0.437 ----- 0.144 -0.404 0.751 RESID 66 (L): 0.572 -0.451 ----- 0.355 2.324 0.581 RESID 67 (Y): -3.913 0.290 ----- -0.783 0.973 -0.374 RESID 68 (Y): -2.210 -0.489 ----- 1.696 -0.665 0.713 RESID 69 (K): -4.280 0.243 ----- -0.046 -1.175 -0.375 RESID 70 (R): -4.780 0.129 ----- -0.937 0.419 0.017 RESID 71 (K): -0.237 0.243 ----- 0.007 -1.562 -0.926 RESID 72 (A): -3.315 -0.071 ----- 0.563 1.635 0.873 RESID 73 (I): -9.873 ----- ----- ----- 1.094 -0.312 RESID 74 (S): 0.139 -0.428 ----- 0.181 -0.183 0.410 RESID 75 (K): -2.460 -0.307 ----- -0.374 -0.088 -0.190 RESID 76 (D): -2.147 0.008 ----- -0.133 0.181 -0.308 RESID 77 (L): 0.800 0.065 ----- -0.008 ----- 0.908 RESID 78 (Y): 1.580 -0.192 ----- 2.183 0.668 -0.025 RESID 79 (D): -2.515 0.055 ----- -0.193 -0.812 0.596 RESID 80 (W): 0.766 0.030 ----- 0.584 0.620 -0.560 RESID 81 (L): 0.854 1.289 ----- 0.751 0.279 0.541 RESID 82 (I): -0.316 -0.008 ----- -1.345 -1.738 0.295 RESID 83 (K): 5.747 -0.203 ----- 1.577 -0.706 0.707 RESID 84 (E): -2.624 -0.476 ----- 0.703 0.928 0.876 RESID 85 (K): -6.450 -0.195 ----- 0.609 -2.670 -0.168 RESID 86 (Y): -1.249 -0.278 ----- 3.158 -1.243 0.380 RESID 87 (A): -5.073 0.223 ----- -1.455 1.484 -0.698 RESID 88 (D): 0.059 -0.290 ----- -0.569 -2.017 -0.571 RESID 89 (K): -0.208 -0.336 ----- 0.044 0.080 -0.285 RESID 90 (L): -1.292 0.011 ----- -0.935 -0.631 0.243 RESID 91 (L): 2.962 -0.278 ----- -0.746 0.114 -0.658 RESID 92 (I): -1.768 -0.327 ----- -0.015 0.704 -0.257 RESID 93 (A): -5.206 -0.092 ----- -0.563 -0.020 -1.207 RESID 94 (K): -2.873 0.276 ----- -1.484 -0.464 -0.533 RESID 95 (W): 2.047 0.280 ----- -2.019 -0.900 0.170 RESID 96 (R): -3.592 0.026 ----- -2.001 -0.245 -0.371 RESID 97 (K): 4.017 0.351 ----- -2.132 1.289 0.230 RESID 98 (T): 8.131 -0.239 ----- 2.919 -0.404 0.150 RESID 99 (G): 4.085 ----- ----- 0.178 ----- 0.505 RESID 100 (Y): 0.797 -0.088 ----- 1.794 2.131 0.300 RESID 101 (E): -2.607 0.037 ----- 4.142 -0.795 1.207 RESID 102 (K): -5.747 -0.366 ----- -1.503 -0.356 0.356 RESID 103 (L): 2.703 -0.578 ----- 2.699 -0.512 -0.016 RESID 104 (C): 13.110 -0.627 ----- -0.406 4.164 -0.274 RESID 105 (C): 1.945 0.035 ----- 1.337 2.160 0.210 RESID 106 (L): -5.430 -0.156 ----- -0.411 -1.086 0.351 RESID 107 (R): 3.488 -0.331 ----- 1.896 -0.617 -0.041 RESID 108 (C): 1.251 -0.620 ----- 6.353 3.569 0.105 RESID 109 (I): -6.104 0.238 ----- -0.621 -0.605 -0.367 RESID 110 (Q): 0.837 -0.223 ----- 0.693 1.015 -1.072 RESID 111 (K): 0.410 -0.175 ----- 0.353 -0.694 -0.027 RESID 112 (N): 4.122 0.334 ----- -1.500 0.768 -0.086 RESID 113 (E): 1.545 -0.194 ----- 2.637 -1.843 0.456 RESID 114 (T): -3.305 0.246 ----- 0.292 1.602 -0.274 RESID 115 (N): 1.090 -0.059 ----- 0.858 -2.230 -0.231 RESID 116 (N): -1.003 -0.445 ----- 0.912 -2.238 -0.054 RESID 117 (G): -0.665 ----- ----- 1.221 ----- -0.054 RESID 118 (S): -1.105 -0.166 ----- -0.112 -0.808 -0.414 RESID 119 (T): -4.430 -0.211 ----- -0.052 -0.416 -0.116 RESID 120 (C): 2.072 -0.569 ----- 3.861 1.868 -0.419 RESID 121 (I): 9.010 0.100 ----- 0.209 -0.207 -0.176 RESID 122 (C): 5.739 0.775 ----- -0.210 4.957 1.692 RESID 123 (R): -2.124 -0.177 ----- -4.881 -2.259 -0.184 RESID 124 (V): 0.837 0.118 ----- -0.754 1.648 0.119 RESID 125 (P): ----- -0.232 ----- 0.921 -0.495 ----- RESID 126 (R): 8.025 -0.207 ----- 0.468 -0.023 0.716 RESID 127 (A): -2.392 0.037 ----- 0.138 0.452 0.807 RESID 128 (Q): -1.089 0.084 ----- 0.049 0.225 -0.932 RESID 129 (L): 0.434 0.188 ----- 0.007 0.067 0.068 RESID 130 (E): 0.514 0.068 ----- -0.600 -0.008 0.542 RESID 131 (E): 2.381 0.143 ----- -0.639 0.110 0.158 RESID 132 (E): 0.617 -0.052 ----- 0.066 0.207 0.483 RESID 133 (A): -0.922 0.014 ----- -0.302 -0.241 0.091 RESID 134 (R): 0.463 0.079 ----- 0.229 -0.173 0.085 RESID 135 (K): 0.277 -0.126 ----- 1.096 0.053 0.168 RESID 136 (K): -0.842 -0.116 ----- 1.214 1.387 0.053 RESID 137 (G): 0.056 ----- ----- 0.080 ----- 0.272 RESID 138 (T): -0.946 0.050 ----- -1.181 -0.022 -0.093 RESID 139 (Q): -0.927 -0.118 ----- -0.681 -0.284 0.024 RESID 140 (V): 4.316 -0.593 ----- 1.927 -2.228 0.600 RESID 141 (S): ----- -0.153 ----- -0.789 0.334 ----- RESID 142 (F): -2.880 -0.377 ----- 0.917 -0.912 -0.860 RESID 143 (H): 7.340 -0.221 ----- 1.095 0.009 1.056 RESID 144 (Q): -0.546 -0.086 ----- 0.462 1.330 0.178 RESID 145 (C): 4.535 0.031 ----- 1.001 3.837 0.003 RESID 146 (V): -4.672 0.076 ----- -1.236 0.104 -0.083 RESID 147 (H): 2.103 0.248 ----- 0.060 2.844 -1.099 RESID 148 (C): -0.027 0.049 ----- 2.396 2.698 0.143 RESID 149 (G): 4.557 ----- ----- 0.982 ----- -1.352 RESID 150 (C): 5.997 -0.698 ----- 4.298 0.632 1.070 RESID 151 (R): -1.520 0.342 ----- 0.918 1.355 -0.006 RESID 152 (G): 8.067 ----- ----- 0.329 ----- 1.812 RESID 153 (C): 7.422 0.007 ----- 1.288 3.164 0.663 RESID 154 (A): -0.313 -0.779 ----- 1.668 -2.576 0.235 RESID 155 (S): -0.069 -0.204 ----- 0.720 -0.723 0.392 RESID 156 (T): -3.720 -0.119 ----- -1.034 1.169 -0.315 DATA CS_STAT_INFO N RMS: 3.315 ppm Count: 150 Average Difference: -0.410 +/- 3.300 ppm DATA CS_STAT_INFO HA RMS: 0.322 ppm Count: 163 Average Difference: 0.019 +/- 0.323 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.386 ppm Count: 156 Average Difference: -0.285 +/- 1.361 ppm DATA CS_STAT_INFO CB RMS: 1.271 ppm Count: 148 Average Difference: -0.185 +/- 1.262 ppm DATA CS_STAT_INFO HN RMS: 0.549 ppm Count: 150 Average Difference: -0.088 +/- 0.544 ppm ############################################################################ For conformer 31: Atom Original Corrected SPARTA Difference RESID 0 (G): CA 43.750 43.750 45.308 -1.558 RESID 1 (S): N 117.201 117.201 118.767 -1.566 RESID 1 (S): HA 4.809 4.809 4.608 0.201 RESID 1 (S): CA 56.525 56.525 57.490 -0.965 RESID 1 (S): CB 63.385 63.385 64.551 -1.166 RESID 1 (S): H 8.381 8.381 8.281 0.100 RESID 2 (P): HA 4.468 4.468 4.610 -0.142 RESID 2 (P): CA 63.292 63.292 63.174 0.118 RESID 2 (P): CB 32.174 32.174 32.362 -0.188 RESID 3 (R): N 121.649 121.649 123.495 -1.846 RESID 3 (R): HA 4.324 4.324 4.517 -0.193 RESID 3 (R): CA 56.226 56.226 55.943 0.283 RESID 3 (R): CB 30.732 30.732 30.336 0.396 RESID 3 (R): H 8.428 8.428 8.544 -0.116 RESID 4 (I): N 122.500 122.500 121.214 1.286 RESID 4 (I): HA 4.181 4.181 4.327 -0.146 RESID 4 (I): CA 60.943 60.943 60.710 0.233 RESID 4 (I): CB 38.751 38.751 39.892 -1.141 RESID 4 (I): H 8.165 8.165 7.928 0.237 RESID 5 (K): N 126.237 126.237 126.033 0.204 RESID 5 (K): HA 4.402 4.402 4.713 -0.311 RESID 5 (K): CA 56.422 56.422 56.177 0.245 RESID 5 (K): CB 33.130 33.130 34.511 -1.381 RESID 5 (K): H 8.500 8.500 8.360 0.140 RESID 6 (T): N 116.495 116.495 116.456 0.039 RESID 6 (T): HA 4.323 4.323 4.554 -0.231 RESID 6 (T): CA 61.918 61.918 62.406 -0.488 RESID 6 (T): CB 69.963 69.963 69.421 0.542 RESID 6 (T): H 8.194 8.194 8.307 -0.113 RESID 7 (R): N 124.128 124.128 121.610 2.518 RESID 7 (R): HA 4.396 4.396 4.652 -0.256 RESID 7 (R): CA 56.128 56.128 55.289 0.839 RESID 7 (R): CB 30.953 30.953 32.303 -1.350 RESID 7 (R): H 8.458 8.458 7.736 0.722 RESID 8 (R): N 123.384 123.384 121.371 2.013 RESID 8 (R): HA 4.424 4.424 4.634 -0.210 RESID 8 (R): CA 56.011 56.011 56.222 -0.211 RESID 8 (R): CB 31.058 31.058 30.790 0.268 RESID 8 (R): H 8.526 8.526 8.462 0.064 RESID 9 (S): N 118.446 118.446 116.616 1.830 RESID 9 (S): HA 4.473 4.473 4.621 -0.148 RESID 9 (S): CA 58.568 58.568 58.454 0.114 RESID 9 (S): CB 63.986 63.986 63.958 0.028 RESID 9 (S): H 8.450 8.450 8.228 0.222 RESID 10 (K): N 124.117 124.117 126.223 -2.106 RESID 10 (K): HA 4.673 4.673 4.773 -0.100 RESID 10 (K): CA 54.412 54.412 54.130 0.282 RESID 10 (K): CB 32.693 32.693 34.414 -1.721 RESID 10 (K): H 8.426 8.426 8.505 -0.079 RESID 11 (P): HA 4.360 4.360 4.575 -0.215 RESID 11 (P): CA 62.861 62.861 62.452 0.409 RESID 11 (P): CB 32.106 32.106 32.452 -0.346 RESID 12 (A): N 124.420 124.420 122.507 1.913 RESID 12 (A): HA 2.889 2.889 2.731 0.158 RESID 12 (A): CA 49.735 49.735 50.053 -0.318 RESID 12 (A): CB 18.066 18.066 16.796 1.270 RESID 12 (A): H 7.890 7.890 7.805 0.085 RESID 13 (P): HA 4.207 4.207 4.413 -0.206 RESID 13 (P): CA 62.111 62.111 61.744 0.367 RESID 13 (P): CB 32.582 32.582 32.481 0.101 RESID 14 (D): N 119.535 119.535 120.673 -1.138 RESID 14 (D): HA 4.379 4.379 4.283 0.096 RESID 14 (D): CA 56.427 56.427 56.590 -0.163 RESID 14 (D): CB 41.177 41.177 40.694 0.483 RESID 14 (D): H 8.206 8.206 8.714 -0.508 RESID 15 (G): N 113.273 113.273 107.615 5.658 RESID 15 (G): CA 45.146 45.146 46.757 -1.611 RESID 15 (G): H 8.723 8.723 8.287 0.436 RESID 16 (F): N 123.113 123.113 122.802 0.311 RESID 16 (F): HA 4.125 4.125 4.210 -0.085 RESID 16 (F): CA 60.715 60.715 59.454 1.261 RESID 16 (F): CB 39.639 39.639 39.012 0.627 RESID 16 (F): H 8.127 8.127 8.318 -0.191 RESID 17 (E): N 115.695 115.695 119.437 -3.742 RESID 17 (E): HA 3.768 3.768 3.800 -0.032 RESID 17 (E): CA 59.234 59.234 59.458 -0.224 RESID 17 (E): CB 28.495 28.495 29.098 -0.603 RESID 17 (E): H 9.088 9.088 8.141 0.947 RESID 18 (K): N 115.887 115.887 117.209 -1.322 RESID 18 (K): HA 4.165 4.165 4.062 0.103 RESID 18 (K): CA 58.249 58.249 58.852 -0.603 RESID 18 (K): CB 32.725 32.725 32.947 -0.222 RESID 18 (K): H 7.285 7.285 7.798 -0.513 RESID 19 (I): N 110.277 110.277 110.525 -0.248 RESID 19 (I): HA 4.722 4.722 4.711 0.011 RESID 19 (I): CA 61.093 61.093 59.774 1.319 RESID 19 (I): CB 39.139 39.139 38.160 0.979 RESID 19 (I): H 7.031 7.031 7.519 -0.488 RESID 20 (K): N 124.540 124.540 122.597 1.943 RESID 20 (K): HA 3.603 3.603 3.826 -0.223 RESID 20 (K): CA 60.917 60.917 60.388 0.529 RESID 20 (K): CB 30.210 30.210 30.708 -0.498 RESID 20 (K): H 7.666 7.666 7.539 0.127 RESID 21 (P): HA 4.292 4.292 4.576 -0.284 RESID 21 (P): CA 66.990 66.990 65.281 1.709 RESID 21 (P): CB 30.779 30.779 31.474 -0.695 RESID 22 (T): N 114.917 114.917 115.405 -0.488 RESID 22 (T): HA 3.866 3.866 4.045 -0.179 RESID 22 (T): CA 66.575 66.575 66.640 -0.065 RESID 22 (T): CB 68.731 68.731 68.088 0.643 RESID 22 (T): H 7.331 7.331 8.413 -1.082 RESID 23 (L): N 120.152 120.152 120.115 0.037 RESID 23 (L): HA 4.397 4.397 3.929 0.468 RESID 23 (L): CA 58.740 58.740 57.851 0.889 RESID 23 (L): CB 40.489 40.489 41.834 -1.345 RESID 23 (L): H 7.991 7.991 7.498 0.493 RESID 24 (T): N 119.365 119.365 115.376 3.989 RESID 24 (T): HA 4.095 4.095 4.043 0.052 RESID 24 (T): CA 66.834 66.834 65.887 0.947 RESID 24 (T): CB 68.614 68.614 67.881 0.733 RESID 24 (T): H 9.175 9.175 7.571 1.604 RESID 25 (D): N 122.865 122.865 122.435 0.430 RESID 25 (D): HA 4.483 4.483 4.377 0.106 RESID 25 (D): CA 58.158 58.158 57.112 1.046 RESID 25 (D): CB 40.329 40.329 40.577 -0.248 RESID 25 (D): H 7.714 7.714 7.774 -0.060 RESID 26 (F): N 116.182 116.182 118.329 -2.147 RESID 26 (F): HA 4.457 4.457 4.172 0.285 RESID 26 (F): CA 62.531 62.531 61.537 0.994 RESID 26 (F): CB 39.468 39.468 38.864 0.605 RESID 26 (F): H 7.816 7.816 7.882 -0.066 RESID 27 (E): N 120.107 120.107 119.550 0.557 RESID 27 (E): HA 4.113 4.113 4.004 0.109 RESID 27 (E): CA 59.852 59.852 59.555 0.297 RESID 27 (E): CB 29.692 29.692 29.454 0.238 RESID 27 (E): H 8.068 8.068 7.923 0.145 RESID 28 (I): N 121.494 121.494 119.585 1.909 RESID 28 (I): HA 3.718 3.718 3.707 0.011 RESID 28 (I): CA 65.002 65.002 65.413 -0.411 RESID 28 (I): CB 38.023 38.023 37.856 0.167 RESID 28 (I): H 8.531 8.531 7.586 0.945 RESID 29 (Q): N 118.941 118.941 119.664 -0.723 RESID 29 (Q): HA 4.180 4.180 3.992 0.188 RESID 29 (Q): CA 59.507 59.507 59.145 0.362 RESID 29 (Q): CB 29.783 29.783 28.434 1.349 RESID 29 (Q): H 8.117 8.117 7.431 0.686 RESID 30 (L): N 121.724 121.724 121.391 0.333 RESID 30 (L): HA 4.032 4.032 3.995 0.037 RESID 30 (L): CA 58.333 58.333 58.386 -0.053 RESID 30 (L): CB 42.339 42.339 41.831 0.508 RESID 30 (L): H 8.677 8.677 8.519 0.158 RESID 31 (R): N 120.629 120.629 119.175 1.454 RESID 31 (R): HA 4.105 4.105 3.895 0.210 RESID 31 (R): CA 59.340 59.340 60.297 -0.957 RESID 31 (R): CB 30.044 30.044 29.738 0.306 RESID 31 (R): H 8.227 8.227 8.608 -0.381 RESID 32 (D): N 120.233 120.233 120.110 0.123 RESID 32 (D): HA 4.484 4.484 4.356 0.128 RESID 32 (D): CA 57.199 57.199 58.115 -0.916 RESID 32 (D): CB 40.202 40.202 40.350 -0.148 RESID 32 (D): H 8.407 8.407 7.946 0.461 RESID 33 (A): N 121.939 121.939 122.202 -0.263 RESID 33 (A): HA 4.321 4.321 4.020 0.301 RESID 33 (A): CA 54.207 54.207 55.058 -0.851 RESID 33 (A): CB 18.738 18.738 18.516 0.222 RESID 33 (A): H 8.057 8.057 7.439 0.618 RESID 34 (Q): N 114.736 114.736 117.391 -2.655 RESID 34 (Q): HA 4.248 4.248 4.018 0.230 RESID 34 (Q): CA 56.567 56.567 58.896 -2.329 RESID 34 (Q): CB 29.743 29.743 28.747 0.996 RESID 34 (Q): H 7.746 7.746 8.655 -0.909 RESID 35 (K): N 120.534 120.534 118.176 2.358 RESID 35 (K): HA 4.232 4.232 4.244 -0.012 RESID 35 (K): CA 57.427 57.427 58.494 -1.067 RESID 35 (K): CB 32.887 32.887 32.642 0.246 RESID 35 (K): H 7.570 7.570 8.055 -0.485 RESID 36 (D): N 120.943 120.943 121.255 -0.312 RESID 36 (D): HA 4.595 4.595 4.364 0.231 RESID 36 (D): CA 54.983 54.983 57.530 -2.547 RESID 36 (D): CB 41.129 41.129 40.338 0.791 RESID 36 (D): H 8.375 8.375 8.540 -0.165 RESID 37 (K): N 122.598 122.598 118.910 3.688 RESID 37 (K): HA 4.365 4.365 4.095 0.270 RESID 37 (K): CA 56.725 56.725 58.729 -2.004 RESID 37 (K): CB 32.823 32.823 32.568 0.256 RESID 37 (K): H 8.446 8.446 7.409 1.037 RESID 38 (S): N 115.849 115.849 112.912 2.937 RESID 38 (S): HA 4.423 4.423 4.541 -0.118 RESID 38 (S): CA 59.193 59.193 58.157 1.036 RESID 38 (S): CB 63.744 63.744 63.510 0.234 RESID 38 (S): H 8.392 8.392 7.530 0.862 RESID 39 (S): N 117.258 117.258 117.004 0.254 RESID 39 (S): HA 4.445 4.445 4.541 -0.096 RESID 39 (S): CA 58.933 58.933 58.776 0.157 RESID 39 (S): CB 63.711 63.711 64.106 -0.395 RESID 39 (S): H 8.283 8.283 7.587 0.696 RESID 40 (K): N 122.427 122.427 124.146 -1.719 RESID 40 (K): HA 4.321 4.321 4.070 0.251 RESID 40 (K): CA 56.847 56.847 57.313 -0.466 RESID 40 (K): CB 32.764 32.764 32.636 0.128 RESID 40 (K): H 8.263 8.263 8.534 -0.271 RESID 41 (L): N 121.281 121.281 123.581 -2.300 RESID 41 (L): HA 4.308 4.308 4.586 -0.278 RESID 41 (L): CA 55.335 55.335 55.412 -0.077 RESID 41 (L): CB 42.212 42.212 42.188 0.024 RESID 41 (L): H 8.068 8.068 8.161 -0.093 RESID 42 (A): N 123.964 123.964 127.328 -3.364 RESID 42 (A): HA 4.274 4.274 4.541 -0.267 RESID 42 (A): CA 52.851 52.851 52.521 0.330 RESID 42 (A): CB 19.135 19.135 19.266 -0.131 RESID 42 (A): H 8.111 8.111 8.173 -0.062 RESID 43 (A): N 122.146 122.146 121.344 0.802 RESID 43 (A): HA 4.297 4.297 4.544 -0.247 RESID 43 (A): CA 52.727 52.727 51.923 0.804 RESID 43 (A): CB 19.318 19.318 19.070 0.248 RESID 43 (A): H 8.101 8.101 7.739 0.362 RESID 44 (K): N 119.454 119.454 120.059 -0.605 RESID 44 (K): HA 4.349 4.349 4.387 -0.038 RESID 44 (K): CA 56.267 56.267 57.106 -0.840 RESID 44 (K): CB 32.825 32.825 33.206 -0.381 RESID 44 (K): H 8.198 8.198 7.740 0.458 RESID 45 (S): N 116.660 116.660 117.522 -0.862 RESID 45 (S): HA 4.368 4.368 4.495 -0.127 RESID 45 (S): CA 58.477 58.477 59.087 -0.611 RESID 45 (S): CB 64.063 64.063 63.975 0.088 RESID 45 (S): H 8.251 8.251 8.283 -0.032 RESID 46 (N): N 120.516 120.516 119.912 0.604 RESID 46 (N): HA 4.361 4.361 4.183 0.178 RESID 46 (N): CA 54.657 54.657 55.918 -1.261 RESID 46 (N): CB 37.649 37.649 37.735 -0.086 RESID 46 (N): H 8.498 8.498 8.467 0.031 RESID 47 (E): N 117.964 117.964 118.463 -0.499 RESID 47 (E): HA 3.350 3.350 3.119 0.231 RESID 47 (E): CA 59.213 59.213 59.181 0.032 RESID 47 (E): CB 28.998 28.998 28.754 0.244 RESID 47 (E): H 8.016 8.016 8.199 -0.183 RESID 48 (Q): N 119.468 119.468 118.838 0.630 RESID 48 (Q): HA 4.250 4.250 4.006 0.244 RESID 48 (Q): CA 58.529 58.529 59.041 -0.512 RESID 48 (Q): CB 28.902 28.902 28.394 0.508 RESID 48 (Q): H 7.892 7.892 7.335 0.557 RESID 49 (L): N 120.145 120.145 119.081 1.064 RESID 49 (L): HA 4.232 4.232 4.105 0.127 RESID 49 (L): CA 57.479 57.479 57.054 0.425 RESID 49 (L): CB 41.391 41.391 41.549 -0.158 RESID 49 (L): H 7.699 7.699 7.230 0.469 RESID 50 (W): N 119.596 119.596 119.692 -0.096 RESID 50 (W): HA 4.520 4.520 4.417 0.103 RESID 50 (W): CA 58.353 58.353 57.309 1.044 RESID 50 (W): CB 28.880 28.880 27.977 0.902 RESID 50 (W): H 8.385 8.385 7.921 0.464 RESID 51 (E): N 119.362 119.362 118.384 0.978 RESID 51 (E): HA 4.145 4.145 4.197 -0.052 RESID 51 (E): CA 60.035 60.035 59.775 0.260 RESID 51 (E): CB 29.675 29.675 29.529 0.146 RESID 51 (E): H 8.223 8.223 7.830 0.393 RESID 52 (I): N 119.018 119.018 119.276 -0.258 RESID 52 (I): HA 3.673 3.673 3.752 -0.079 RESID 52 (I): CA 65.511 65.511 64.932 0.579 RESID 52 (I): CB 38.532 38.532 37.977 0.555 RESID 52 (I): H 7.801 7.801 7.236 0.565 RESID 53 (M): N 118.133 118.133 117.415 0.718 RESID 53 (M): HA 4.452 4.452 4.097 0.355 RESID 53 (M): CA 58.216 58.216 58.565 -0.349 RESID 53 (M): CB 31.838 31.838 31.582 0.256 RESID 53 (M): H 8.411 8.411 8.242 0.169 RESID 54 (Q): N 120.855 120.855 118.895 1.960 RESID 54 (Q): HA 4.333 4.333 3.998 0.335 RESID 54 (Q): CA 59.004 59.004 58.437 0.567 RESID 54 (Q): CB 27.824 27.824 28.621 -0.797 RESID 54 (Q): H 8.860 8.860 7.944 0.916 RESID 55 (L): N 122.788 122.788 119.762 3.026 RESID 55 (L): HA 4.302 4.302 4.214 0.088 RESID 55 (L): CA 58.685 58.685 57.455 1.230 RESID 55 (L): CB 42.695 42.695 40.883 1.812 RESID 55 (L): H 8.298 8.298 7.892 0.406 RESID 56 (H): N 118.426 118.426 118.490 -0.064 RESID 56 (H): HA 4.317 4.317 4.284 0.033 RESID 56 (H): CA 60.732 60.732 60.217 0.515 RESID 56 (H): CB 30.530 30.530 29.748 0.782 RESID 56 (H): H 8.416 8.416 7.972 0.444 RESID 57 (H): N 121.197 121.197 119.408 1.789 RESID 57 (H): HA 4.318 4.318 4.717 -0.399 RESID 57 (H): CA 60.739 60.739 58.715 2.023 RESID 57 (H): CB 28.726 28.726 30.368 -1.642 RESID 57 (H): H 8.608 8.608 8.152 0.456 RESID 58 (Q): N 118.739 118.739 119.421 -0.682 RESID 58 (Q): HA 4.202 4.202 4.200 0.002 RESID 58 (Q): CA 59.507 59.507 59.494 0.013 RESID 58 (Q): CB 29.111 29.111 28.892 0.218 RESID 58 (Q): H 9.206 9.206 8.086 1.120 RESID 59 (R): N 122.498 122.498 120.227 2.271 RESID 59 (R): HA 3.437 3.437 3.848 -0.411 RESID 59 (R): CA 60.361 60.361 59.913 0.448 RESID 59 (R): H 8.623 8.623 8.888 -0.265 RESID 60 (S): N 114.930 114.930 115.867 -0.937 RESID 60 (S): HA 4.515 4.515 4.268 0.247 RESID 60 (S): CA 64.832 64.832 61.638 3.194 RESID 60 (S): CB 63.583 63.583 63.108 0.475 RESID 60 (S): H 7.993 7.993 8.524 -0.531 RESID 61 (R): N 124.417 124.417 122.587 1.830 RESID 61 (R): HA 4.204 4.204 4.131 0.073 RESID 61 (R): CA 58.852 58.852 59.117 -0.265 RESID 61 (R): CB 29.077 29.077 29.908 -0.831 RESID 61 (R): H 9.569 9.569 8.403 1.166 RESID 62 (Y): N 124.484 124.484 121.031 3.453 RESID 62 (Y): HA 4.676 4.676 4.319 0.357 RESID 62 (Y): CA 61.006 61.006 62.102 -1.096 RESID 62 (Y): CB 38.392 38.392 38.768 -0.376 RESID 62 (Y): H 8.622 8.622 8.296 0.326 RESID 63 (I): N 119.789 119.789 119.138 0.651 RESID 63 (I): HA 3.492 3.492 3.698 -0.206 RESID 63 (I): CA 65.693 65.693 65.671 0.022 RESID 63 (I): CB 38.023 38.023 38.187 -0.164 RESID 63 (I): H 7.588 7.588 8.642 -1.054 RESID 64 (Y): N 120.485 120.485 121.166 -0.681 RESID 64 (Y): HA 4.577 4.577 4.264 0.313 RESID 64 (Y): CA 61.759 61.759 62.407 -0.648 RESID 64 (Y): CB 39.772 39.772 38.661 1.111 RESID 64 (Y): H 9.166 9.166 9.136 0.030 RESID 65 (T): N 117.072 117.072 117.257 -0.185 RESID 65 (T): HA 3.562 3.562 4.010 -0.448 RESID 65 (T): CA 67.016 67.016 67.544 -0.528 RESID 65 (T): CB 68.711 68.711 68.917 -0.206 RESID 65 (T): H 8.987 8.987 8.837 0.150 RESID 66 (L): N 122.107 122.107 120.215 1.892 RESID 66 (L): HA 3.782 3.782 4.238 -0.456 RESID 66 (L): CA 58.476 58.476 58.016 0.460 RESID 66 (L): CB 43.183 43.183 40.997 2.186 RESID 66 (L): H 8.286 8.286 7.656 0.630 RESID 67 (Y): N 115.264 115.264 119.414 -4.150 RESID 67 (Y): HA 4.344 4.344 4.075 0.269 RESID 67 (Y): CA 60.830 60.830 61.347 -0.517 RESID 67 (Y): CB 40.376 40.376 39.515 0.861 RESID 67 (Y): H 7.983 7.983 8.274 -0.291 RESID 68 (Y): N 113.945 113.945 115.397 -1.452 RESID 68 (Y): HA 3.699 3.699 4.285 -0.586 RESID 68 (Y): CA 62.030 62.030 59.587 2.443 RESID 68 (Y): CB 38.046 38.046 38.383 -0.337 RESID 68 (Y): H 8.297 8.297 8.110 0.187 RESID 69 (K): N 114.346 114.346 117.881 -3.535 RESID 69 (K): HA 4.564 4.564 4.540 0.024 RESID 69 (K): CA 56.821 56.821 56.796 0.025 RESID 69 (K): CB 31.980 31.980 34.057 -2.077 RESID 69 (K): H 7.084 7.084 7.558 -0.474 RESID 70 (R): N 114.676 114.676 118.521 -3.845 RESID 70 (R): HA 4.251 4.251 4.163 0.088 RESID 70 (R): CA 56.314 56.314 56.975 -0.661 RESID 70 (R): CB 31.128 31.128 30.917 0.211 RESID 70 (R): H 8.178 8.178 7.867 0.311 RESID 71 (K): N 115.371 115.371 116.277 -0.906 RESID 71 (K): HA 4.036 4.036 3.745 0.291 RESID 71 (K): CA 57.121 57.121 56.974 0.147 RESID 71 (K): CB 28.897 28.897 30.498 -1.601 RESID 71 (K): H 6.843 6.843 7.835 -0.992 RESID 72 (A): N 117.701 117.701 120.849 -3.148 RESID 72 (A): HA 4.395 4.395 4.446 -0.051 RESID 72 (A): CA 52.597 52.597 51.855 0.742 RESID 72 (A): CB 21.560 21.560 19.882 1.678 RESID 72 (A): H 8.560 8.560 7.581 0.979 RESID 73 (I): N 107.605 107.605 116.541 -8.936 RESID 73 (I): CB 42.724 42.724 41.772 0.952 RESID 73 (I): H 7.074 7.074 7.326 -0.252 RESID 74 (S): N 118.425 118.425 118.600 -0.175 RESID 74 (S): HA 4.484 4.484 4.889 -0.405 RESID 74 (S): CA 57.082 57.082 56.748 0.334 RESID 74 (S): CB 65.396 65.396 65.483 -0.087 RESID 74 (S): H 8.797 8.797 8.363 0.434 RESID 75 (K): N 121.891 121.891 123.805 -1.914 RESID 75 (K): HA 3.851 3.851 4.206 -0.355 RESID 75 (K): CA 59.624 59.624 59.853 -0.229 RESID 75 (K): CB 32.368 32.368 32.363 0.005 RESID 75 (K): H 9.024 9.024 9.186 -0.162 RESID 76 (D): N 115.908 115.908 118.700 -2.792 RESID 76 (D): HA 4.423 4.423 4.413 0.010 RESID 76 (D): CA 57.362 57.362 57.394 -0.032 RESID 76 (D): CB 40.391 40.391 40.289 0.102 RESID 76 (D): H 8.161 8.161 8.501 -0.340 RESID 77 (L): N 121.705 121.705 121.390 0.315 RESID 77 (L): HA 4.180 4.180 4.099 0.081 RESID 77 (L): CA 57.818 57.818 57.824 -0.006 RESID 77 (L): H 8.345 8.345 7.713 0.632 RESID 78 (Y): N 121.511 121.511 119.765 1.746 RESID 78 (Y): HA 3.789 3.789 3.988 -0.199 RESID 78 (Y): CA 62.857 62.857 60.553 2.304 RESID 78 (Y): CB 38.369 38.369 37.811 0.558 RESID 78 (Y): H 8.598 8.598 8.574 0.024 RESID 79 (D): N 117.189 117.189 119.830 -2.641 RESID 79 (D): HA 4.066 4.066 4.012 0.054 RESID 79 (D): CA 57.219 57.219 57.528 -0.309 RESID 79 (D): CB 40.003 40.003 40.693 -0.690 RESID 79 (D): H 9.106 9.106 8.556 0.550 RESID 80 (W): N 123.400 123.400 121.681 1.719 RESID 80 (W): HA 4.160 4.160 4.116 0.044 RESID 80 (W): CA 62.368 62.368 61.987 0.381 RESID 80 (W): CB 29.969 29.969 29.408 0.561 RESID 80 (W): H 7.931 7.931 8.407 -0.476 RESID 81 (L): N 119.674 119.674 118.566 1.108 RESID 81 (L): HA 3.971 3.971 2.816 1.155 RESID 81 (L): CA 58.294 58.294 57.472 0.821 RESID 81 (L): CB 41.818 41.818 41.562 0.256 RESID 81 (L): H 8.814 8.814 7.899 0.915 RESID 82 (I): N 118.746 118.746 119.648 -0.902 RESID 82 (I): HA 3.861 3.861 3.965 -0.104 RESID 82 (I): CA 62.734 62.734 63.040 -0.306 RESID 82 (I): CB 36.236 36.236 36.567 -0.331 RESID 82 (I): H 7.886 7.886 7.598 0.288 RESID 83 (K): N 124.819 124.819 118.626 6.193 RESID 83 (K): HA 3.911 3.911 4.133 -0.222 RESID 83 (K): CA 59.643 59.643 57.697 1.946 RESID 83 (K): CB 32.027 32.027 32.571 -0.544 RESID 83 (K): H 8.224 8.224 7.611 0.613 RESID 84 (E): N 115.404 115.404 118.198 -2.794 RESID 84 (E): HA 3.841 3.841 4.302 -0.461 RESID 84 (E): CA 55.582 55.582 54.925 0.657 RESID 84 (E): CB 29.459 29.459 28.758 0.701 RESID 84 (E): H 8.138 8.138 7.230 0.908 RESID 85 (K): N 111.563 111.563 118.047 -6.484 RESID 85 (K): HA 3.820 3.820 4.007 -0.187 RESID 85 (K): CA 57.890 57.890 57.252 0.638 RESID 85 (K): CB 28.005 28.005 30.650 -2.645 RESID 85 (K): H 7.719 7.719 7.946 -0.227 RESID 86 (Y): N 116.916 116.916 117.499 -0.583 RESID 86 (Y): HA 4.137 4.137 4.387 -0.250 RESID 86 (Y): CA 61.228 61.228 58.027 3.201 RESID 86 (Y): CB 39.535 39.535 41.224 -1.689 RESID 86 (Y): H 8.521 8.521 8.032 0.489 RESID 87 (A): N 113.715 113.715 117.997 -4.282 RESID 87 (A): HA 4.738 4.738 4.199 0.539 RESID 87 (A): CA 49.121 49.121 50.415 -1.294 RESID 87 (A): CB 23.295 23.295 22.017 1.278 RESID 87 (A): H 6.959 6.959 7.610 -0.651 RESID 88 (D): N 119.344 119.344 120.132 -0.788 RESID 88 (D): HA 4.544 4.544 5.018 -0.474 RESID 88 (D): CA 52.714 52.714 52.807 -0.093 RESID 88 (D): CB 41.845 41.845 43.267 -1.422 RESID 88 (D): H 7.870 7.870 8.509 -0.639 RESID 89 (K): N 125.312 125.312 126.870 -1.558 RESID 89 (K): HA 3.834 3.834 4.049 -0.215 RESID 89 (K): CA 59.409 59.409 59.750 -0.341 RESID 89 (K): CB 32.848 32.848 32.474 0.374 RESID 89 (K): H 8.467 8.467 8.802 -0.335 RESID 90 (L): N 119.899 119.899 119.870 0.029 RESID 90 (L): HA 4.023 4.023 4.022 0.001 RESID 90 (L): CA 57.049 57.049 58.005 -0.956 RESID 90 (L): CB 41.099 41.099 41.688 -0.590 RESID 90 (L): H 8.076 8.076 8.205 -0.129 RESID 91 (L): N 123.148 123.148 120.227 2.921 RESID 91 (L): HA 3.498 3.498 3.759 -0.261 RESID 91 (L): CA 56.971 56.971 57.792 -0.821 RESID 91 (L): CB 41.823 41.823 41.676 0.147 RESID 91 (L): H 7.120 7.120 7.409 -0.289 RESID 92 (I): N 116.780 116.780 118.792 -2.012 RESID 92 (I): HA 3.265 3.265 3.765 -0.500 RESID 92 (I): CA 65.178 65.178 65.544 -0.366 RESID 92 (I): CB 38.209 38.209 37.640 0.569 RESID 92 (I): H 7.384 7.384 7.964 -0.580 RESID 93 (A): N 117.061 117.061 122.633 -5.572 RESID 93 (A): HA 3.930 3.930 4.046 -0.116 RESID 93 (A): CA 54.839 54.839 55.447 -0.608 RESID 93 (A): CB 18.125 18.125 18.103 0.022 RESID 93 (A): H 7.437 7.437 8.484 -1.047 RESID 94 (K): N 116.036 116.036 118.670 -2.634 RESID 94 (K): HA 3.803 3.803 3.485 0.318 RESID 94 (K): CA 56.945 56.945 59.073 -2.128 RESID 94 (K): CB 31.047 31.047 31.757 -0.710 RESID 94 (K): H 7.012 7.012 7.696 -0.684 RESID 95 (W): N 118.700 118.700 116.690 2.010 RESID 95 (W): HA 4.814 4.814 4.515 0.299 RESID 95 (W): CA 57.136 57.136 58.883 -1.747 RESID 95 (W): CB 28.171 28.171 29.212 -1.041 RESID 95 (W): H 7.611 7.611 7.500 0.111 RESID 96 (R): N 113.031 113.031 116.545 -3.514 RESID 96 (R): HA 4.233 4.233 4.314 -0.081 RESID 96 (R): CA 56.234 56.234 57.736 -1.502 RESID 96 (R): CB 30.245 30.245 30.628 -0.383 RESID 96 (R): H 7.066 7.066 7.566 -0.500 RESID 97 (K): N 123.252 123.252 119.460 3.792 RESID 97 (K): HA 4.634 4.634 4.292 0.342 RESID 97 (K): CA 54.937 54.937 57.015 -2.078 RESID 97 (K): CB 34.166 34.166 32.824 1.342 RESID 97 (K): H 8.467 8.467 8.035 0.432 RESID 98 (T): N 119.993 119.993 114.797 5.196 RESID 98 (T): HA 4.224 4.224 4.396 -0.172 RESID 98 (T): CA 64.670 64.670 63.061 1.609 RESID 98 (T): CB 69.200 69.200 69.235 -0.035 RESID 98 (T): H 8.329 8.329 8.350 -0.021 RESID 99 (G): N 116.645 116.645 114.546 2.099 RESID 99 (G): CA 45.047 45.047 44.848 0.199 RESID 99 (G): H 9.273 9.273 8.854 0.419 RESID 100 (Y): N 120.784 120.784 119.922 0.862 RESID 100 (Y): HA 4.704 4.704 4.749 -0.045 RESID 100 (Y): CA 57.697 57.697 55.980 1.717 RESID 100 (Y): CB 39.413 39.413 37.060 2.353 RESID 100 (Y): H 8.457 8.457 8.189 0.268 RESID 101 (E): N 119.482 119.482 122.347 -2.865 RESID 101 (E): HA 4.601 4.601 4.392 0.209 RESID 101 (E): CA 61.207 61.207 57.317 3.890 RESID 101 (E): CB 29.648 29.648 30.459 -0.811 RESID 101 (E): H 9.836 9.836 8.702 1.134 RESID 102 (K): N 115.179 115.179 121.015 -5.836 RESID 102 (K): HA 4.295 4.295 4.602 -0.307 RESID 102 (K): CA 54.207 54.207 55.313 -1.106 RESID 102 (K): CB 32.489 32.489 32.630 -0.141 RESID 102 (K): H 8.291 8.291 8.040 0.251 RESID 103 (L): N 119.637 119.637 124.162 -4.525 RESID 103 (L): HA 4.385 4.385 4.913 -0.528 RESID 103 (L): CA 56.549 56.549 54.312 2.237 RESID 103 (L): CB 43.864 43.864 44.788 -0.925 RESID 103 (L): H 7.642 7.642 8.422 -0.780 RESID 104 (C): N 129.651 129.651 121.735 7.916 RESID 104 (C): HA 4.498 4.498 5.166 -0.668 RESID 104 (C): CA 58.076 58.076 58.520 -0.444 RESID 104 (C): CB 32.301 32.301 28.150 4.151 RESID 104 (C): H 8.638 8.638 9.018 -0.380 RESID 105 (C): N 120.206 120.206 118.159 2.047 RESID 105 (C): HA 4.806 4.806 4.704 0.102 RESID 105 (C): CA 58.271 58.271 57.032 1.239 RESID 105 (C): CB 32.062 32.062 29.877 2.185 RESID 105 (C): H 8.158 8.158 8.060 0.098 RESID 106 (L): N 115.513 115.513 120.777 -5.264 RESID 106 (L): HA 4.054 4.054 4.238 -0.184 RESID 106 (L): CA 56.110 56.110 56.522 -0.411 RESID 106 (L): CB 41.227 41.227 42.283 -1.056 RESID 106 (L): H 8.466 8.466 8.048 0.418 RESID 107 (R): N 122.711 122.711 119.248 3.463 RESID 107 (R): HA 3.993 3.993 4.299 -0.306 RESID 107 (R): CA 58.311 58.311 56.244 2.067 RESID 107 (R): CB 28.965 28.965 29.355 -0.390 RESID 107 (R): H 8.131 8.131 8.059 0.072 RESID 108 (C): N 119.055 119.055 119.099 -0.044 RESID 108 (C): HA 4.101 4.101 4.715 -0.614 RESID 108 (C): CA 63.936 63.936 57.799 6.137 RESID 108 (C): CB 30.934 30.934 27.045 3.889 RESID 108 (C): H 8.010 8.010 8.127 -0.117 RESID 109 (I): N 107.315 107.315 113.160 -5.845 RESID 109 (I): HA 4.684 4.684 4.434 0.250 RESID 109 (I): CA 60.483 60.483 61.040 -0.557 RESID 109 (I): CB 38.320 38.320 39.092 -0.772 RESID 109 (I): H 7.105 7.105 7.510 -0.405 RESID 110 (Q): N 122.468 122.468 120.869 1.599 RESID 110 (Q): HA 4.268 4.268 4.567 -0.299 RESID 110 (Q): CA 55.981 55.981 55.566 0.415 RESID 110 (Q): CB 29.656 29.656 29.110 0.546 RESID 110 (Q): H 7.156 7.156 8.105 -0.949 RESID 111 (K): N 124.650 124.650 123.527 1.123 RESID 111 (K): HA 4.246 4.246 4.366 -0.120 RESID 111 (K): CA 56.546 56.546 57.200 -0.654 RESID 111 (K): CB 32.846 32.846 33.451 -0.605 RESID 111 (K): H 8.522 8.522 8.407 0.115 RESID 112 (N): N 120.972 120.972 118.104 2.868 RESID 112 (N): HA 4.778 4.778 4.891 -0.113 RESID 112 (N): CA 52.902 52.902 53.024 -0.122 RESID 112 (N): CB 39.328 39.328 39.482 -0.154 RESID 112 (N): H 8.360 8.360 8.339 0.021 RESID 113 (E): N 121.710 121.710 123.438 -1.728 RESID 113 (E): HA 4.248 4.248 4.636 -0.388 RESID 113 (E): CA 58.611 58.611 55.542 3.069 RESID 113 (E): CB 29.590 29.590 32.300 -2.710 RESID 113 (E): H 9.023 9.023 8.770 0.253 RESID 114 (T): N 112.186 112.186 112.397 -0.211 RESID 114 (T): HA 4.321 4.321 4.692 -0.371 RESID 114 (T): CA 63.161 63.161 61.110 2.051 RESID 114 (T): CB 69.481 69.481 70.855 -1.374 RESID 114 (T): H 8.112 8.112 8.477 -0.365 RESID 115 (N): N 119.112 119.112 118.139 0.973 RESID 115 (N): HA 4.829 4.829 4.291 0.538 RESID 115 (N): CA 53.110 53.110 55.481 -2.371 RESID 115 (N): CB 38.659 38.659 38.343 0.316 RESID 115 (N): H 8.047 8.047 8.734 -0.687 RESID 116 (N): N 117.175 117.175 118.096 -0.921 RESID 116 (N): HA 4.615 4.615 4.875 -0.260 RESID 116 (N): CA 53.965 53.965 52.158 1.807 RESID 116 (N): CB 38.173 38.173 40.421 -2.248 RESID 116 (N): H 8.364 8.364 8.426 -0.062 RESID 117 (G): N 107.294 107.294 109.088 -1.794 RESID 117 (G): CA 45.882 45.882 45.128 0.754 RESID 117 (G): H 8.264 8.264 8.414 -0.150 RESID 118 (S): N 115.475 115.475 120.125 -4.650 RESID 118 (S): HA 4.586 4.586 4.737 -0.151 RESID 118 (S): CA 57.974 57.974 57.609 0.365 RESID 118 (S): CB 64.479 64.479 65.487 -1.008 RESID 118 (S): H 7.905 7.905 8.304 -0.399 RESID 119 (T): N 111.360 111.360 116.187 -4.827 RESID 119 (T): HA 4.450 4.450 4.621 -0.171 RESID 119 (T): CA 61.215 61.215 60.878 0.337 RESID 119 (T): CB 70.569 70.569 71.629 -1.060 RESID 119 (T): H 8.044 8.044 8.081 -0.037 RESID 120 (C): N 122.708 122.708 120.772 1.936 RESID 120 (C): HA 4.255 4.255 4.769 -0.514 RESID 120 (C): CA 61.469 61.469 57.321 4.148 RESID 120 (C): CB 30.892 30.892 29.620 1.272 RESID 120 (C): H 8.045 8.045 8.520 -0.475 RESID 121 (I): N 132.463 132.463 123.758 8.705 RESID 121 (I): HA 4.025 4.025 3.804 0.221 RESID 121 (I): CA 63.353 63.353 63.148 0.205 RESID 121 (I): CB 38.222 38.222 37.580 0.642 RESID 121 (I): H 8.237 8.237 8.420 -0.183 RESID 122 (C): N 123.931 123.931 118.216 5.715 RESID 122 (C): HA 4.233 4.233 4.206 0.027 RESID 122 (C): CA 60.230 60.230 60.405 -0.175 RESID 122 (C): CB 30.602 30.602 25.942 4.660 RESID 122 (C): H 9.355 9.355 7.538 1.817 RESID 123 (R): N 119.561 119.561 121.477 -1.916 RESID 123 (R): HA 4.150 4.150 4.304 -0.154 RESID 123 (R): CA 53.177 53.177 57.580 -4.403 RESID 123 (R): CB 27.961 27.961 30.190 -2.229 RESID 123 (R): H 7.677 7.677 7.658 0.019 RESID 124 (V): N 122.794 122.794 121.043 1.751 RESID 124 (V): HA 4.081 4.081 4.090 -0.009 RESID 124 (V): CA 60.647 60.647 60.777 -0.130 RESID 124 (V): CB 32.857 32.857 31.831 1.026 RESID 124 (V): H 7.578 7.578 7.484 0.094 RESID 125 (P): HA 4.263 4.263 4.550 -0.287 RESID 125 (P): CA 63.268 63.268 62.332 0.936 RESID 125 (P): CB 32.379 32.379 32.762 -0.383 RESID 126 (R): N 128.350 128.350 120.922 7.428 RESID 126 (R): HA 3.912 3.912 3.988 -0.076 RESID 126 (R): CA 59.653 59.653 58.995 0.658 RESID 126 (R): CB 29.339 29.339 29.432 -0.093 RESID 126 (R): H 9.534 9.534 8.726 0.808 RESID 127 (A): N 119.169 119.169 121.976 -2.807 RESID 127 (A): HA 4.192 4.192 4.122 0.070 RESID 127 (A): CA 55.227 55.227 54.975 0.252 RESID 127 (A): CB 18.363 18.363 18.070 0.293 RESID 127 (A): H 9.263 9.263 8.414 0.849 RESID 128 (Q): N 117.345 117.345 117.999 -0.654 RESID 128 (Q): HA 4.209 4.209 4.088 0.121 RESID 128 (Q): CA 58.506 58.506 58.682 -0.176 RESID 128 (Q): CB 28.220 28.220 28.280 -0.060 RESID 128 (Q): H 7.448 7.448 8.414 -0.966 RESID 129 (L): N 120.561 120.561 120.635 -0.074 RESID 129 (L): HA 4.088 4.088 4.211 -0.123 RESID 129 (L): CA 57.952 57.952 58.065 -0.113 RESID 129 (L): CB 41.817 41.817 41.805 0.012 RESID 129 (L): H 7.622 7.622 7.535 0.087 RESID 130 (E): N 119.122 119.122 118.487 0.635 RESID 130 (E): HA 3.956 3.956 3.900 0.056 RESID 130 (E): CA 59.353 59.353 59.938 -0.585 RESID 130 (E): CB 29.337 29.337 29.210 0.127 RESID 130 (E): H 8.656 8.656 8.544 0.112 RESID 131 (E): N 121.469 121.469 119.155 2.314 RESID 131 (E): HA 4.163 4.163 3.989 0.174 RESID 131 (E): CA 59.288 59.288 59.838 -0.550 RESID 131 (E): CB 29.422 29.422 29.508 -0.086 RESID 131 (E): H 7.922 7.922 7.793 0.129 RESID 132 (E): N 119.241 119.241 119.359 -0.118 RESID 132 (E): HA 3.998 3.998 3.994 0.004 RESID 132 (E): CA 59.327 59.327 59.350 -0.023 RESID 132 (E): CB 29.421 29.421 29.278 0.143 RESID 132 (E): H 8.099 8.099 7.528 0.571 RESID 133 (A): N 121.302 121.302 121.666 -0.364 RESID 133 (A): HA 4.053 4.053 4.053 0.000 RESID 133 (A): CA 54.973 54.973 55.184 -0.211 RESID 133 (A): CB 18.154 18.154 18.274 -0.120 RESID 133 (A): H 7.795 7.795 7.654 0.141 RESID 134 (R): N 118.757 118.757 117.968 0.789 RESID 134 (R): HA 4.143 4.143 4.073 0.070 RESID 134 (R): CA 59.438 59.438 59.084 0.354 RESID 134 (R): CB 30.148 30.148 30.273 -0.126 RESID 134 (R): H 8.145 8.145 7.945 0.200 RESID 135 (K): N 119.496 119.496 118.884 0.612 RESID 135 (K): HA 4.073 4.073 4.286 -0.213 RESID 135 (K): CA 59.327 59.327 58.266 1.061 RESID 135 (K): CB 32.539 32.539 32.803 -0.265 RESID 135 (K): H 8.036 8.036 7.662 0.374 RESID 136 (K): N 116.645 116.645 118.593 -1.948 RESID 136 (K): HA 4.362 4.362 4.480 -0.118 RESID 136 (K): CA 56.575 56.575 55.521 1.054 RESID 136 (K): CB 33.629 33.629 32.453 1.176 RESID 136 (K): H 7.682 7.682 7.898 -0.216 RESID 137 (G): N 109.349 109.349 109.143 0.206 RESID 137 (G): CA 46.358 46.358 46.159 0.199 RESID 137 (G): H 8.064 8.064 8.065 -0.001 RESID 138 (T): N 112.870 112.870 113.309 -0.439 RESID 138 (T): HA 4.735 4.735 4.610 0.125 RESID 138 (T): CA 59.308 59.308 60.794 -1.486 RESID 138 (T): CB 70.755 70.755 71.123 -0.368 RESID 138 (T): H 8.111 8.111 8.026 0.085 RESID 139 (Q): N 118.177 118.177 120.204 -2.027 RESID 139 (Q): HA 4.609 4.609 4.557 0.052 RESID 139 (Q): CA 54.435 54.435 55.103 -0.668 RESID 139 (Q): CB 30.777 30.777 31.569 -0.792 RESID 139 (Q): H 8.227 8.227 8.243 -0.016 RESID 140 (V): N 123.601 123.601 120.927 2.674 RESID 140 (V): HA 3.790 3.790 4.574 -0.784 RESID 140 (V): CA 63.934 63.934 61.019 2.916 RESID 140 (V): CB 32.154 32.154 33.905 -1.751 RESID 140 (V): H 8.839 8.839 8.668 0.171 RESID 141 (S): HA 4.524 4.524 4.593 -0.069 RESID 141 (S): CA 57.841 57.841 58.006 -0.165 RESID 141 (S): CB 64.174 64.174 63.627 0.547 RESID 142 (F): N 123.726 123.726 124.901 -1.175 RESID 142 (F): HA 4.458 4.458 4.782 -0.324 RESID 142 (F): CA 58.673 58.673 58.051 0.622 RESID 142 (F): CB 40.055 40.055 40.780 -0.725 RESID 142 (F): H 7.534 7.534 8.184 -0.650 RESID 143 (H): N 126.548 126.548 118.876 7.672 RESID 143 (H): HA 4.336 4.336 4.317 0.018 RESID 143 (H): CA 56.837 56.837 55.963 0.874 RESID 143 (H): CB 31.949 31.949 32.260 -0.311 RESID 143 (H): H 8.308 8.308 7.387 0.921 RESID 144 (Q): N 115.094 115.094 115.582 -0.488 RESID 144 (Q): HA 4.433 4.433 4.696 -0.263 RESID 144 (Q): CA 54.210 54.210 53.216 0.994 RESID 144 (Q): CB 32.925 32.925 32.096 0.829 RESID 144 (Q): H 7.203 7.203 7.011 0.192 RESID 145 (C): N 123.088 123.088 119.184 3.904 RESID 145 (C): HA 4.961 4.961 5.074 -0.113 RESID 145 (C): CA 57.978 57.978 56.915 1.063 RESID 145 (C): CB 33.555 33.555 29.984 3.571 RESID 145 (C): H 8.668 8.668 8.451 0.217 RESID 146 (V): N 113.265 113.265 118.658 -5.393 RESID 146 (V): HA 4.238 4.238 4.228 0.010 RESID 146 (V): CA 64.001 64.001 65.188 -1.187 RESID 146 (V): CB 32.157 32.157 31.637 0.520 RESID 146 (V): H 8.198 8.198 8.414 -0.216 RESID 147 (H): N 120.556 120.556 118.924 1.632 RESID 147 (H): HA 4.604 4.604 4.372 0.232 RESID 147 (H): CA 58.708 58.708 58.883 -0.175 RESID 147 (H): CB 32.204 32.204 29.538 2.667 RESID 147 (H): H 7.151 7.151 8.301 -1.150 RESID 148 (C): N 112.110 112.110 113.505 -1.395 RESID 148 (C): HA 4.889 4.889 4.831 0.058 RESID 148 (C): CA 57.952 57.952 55.611 2.341 RESID 148 (C): CB 32.956 32.956 30.032 2.924 RESID 148 (C): H 7.413 7.413 7.208 0.205 RESID 149 (G): N 112.797 112.797 108.183 4.614 RESID 149 (G): CA 45.327 45.327 44.236 1.091 RESID 149 (G): H 6.949 6.949 8.357 -1.408 RESID 150 (C): N 127.277 127.277 119.648 7.629 RESID 150 (C): HA 3.932 3.932 4.555 -0.623 RESID 150 (C): CA 61.362 61.362 57.046 4.316 RESID 150 (C): CB 30.632 30.632 29.695 0.937 RESID 150 (C): H 8.240 8.240 7.089 1.151 RESID 151 (R): N 125.476 125.476 126.507 -1.031 RESID 151 (R): HA 4.775 4.775 4.323 0.452 RESID 151 (R): CA 56.164 56.164 55.020 1.144 RESID 151 (R): CB 30.354 30.354 29.026 1.328 RESID 151 (R): H 8.492 8.492 8.645 -0.153 RESID 152 (G): N 117.275 117.275 108.290 8.985 RESID 152 (G): CA 45.523 45.523 45.431 0.092 RESID 152 (G): H 9.812 9.812 7.725 2.087 RESID 153 (C): N 126.187 126.187 118.646 7.541 RESID 153 (C): HA 4.842 4.842 4.819 0.023 RESID 153 (C): CA 57.130 57.130 55.739 1.391 RESID 153 (C): CB 31.368 31.368 28.562 2.805 RESID 153 (C): H 8.930 8.930 8.068 0.862 RESID 154 (A): N 125.869 125.869 125.444 0.425 RESID 154 (A): HA 4.159 4.159 4.981 -0.822 RESID 154 (A): CA 53.187 53.187 51.357 1.830 RESID 154 (A): CB 18.937 18.937 21.988 -3.051 RESID 154 (A): H 8.616 8.616 8.434 0.182 RESID 155 (S): N 116.724 116.724 121.303 -4.579 RESID 155 (S): HA 4.283 4.283 4.632 -0.349 RESID 155 (S): CA 60.136 60.136 56.934 3.202 RESID 155 (S): CB 63.575 63.575 62.529 1.046 RESID 155 (S): H 9.358 9.358 8.790 0.568 RESID 156 (T): N 111.893 111.893 113.613 -1.720 RESID 156 (T): HA 4.358 4.358 3.928 0.430 RESID 156 (T): CA 61.264 61.264 63.578 -2.314 RESID 156 (T): CB 69.999 69.999 67.599 2.400 RESID 156 (T): H 7.638 7.638 8.092 -0.454 N HA C CA CB H RESID 1 (S): -1.566 0.201 ----- -0.965 -1.166 0.100 RESID 2 (P): ----- -0.142 ----- 0.118 -0.188 ----- RESID 3 (R): -1.846 -0.193 ----- 0.283 0.396 -0.116 RESID 4 (I): 1.286 -0.146 ----- 0.233 -1.141 0.237 RESID 5 (K): 0.204 -0.311 ----- 0.245 -1.381 0.140 RESID 6 (T): 0.039 -0.231 ----- -0.488 0.542 -0.113 RESID 7 (R): 2.518 -0.256 ----- 0.839 -1.350 0.722 RESID 8 (R): 2.013 -0.210 ----- -0.211 0.268 0.064 RESID 9 (S): 1.830 -0.148 ----- 0.114 0.028 0.222 RESID 10 (K): -2.106 -0.100 ----- 0.282 -1.721 -0.079 RESID 11 (P): ----- -0.215 ----- 0.409 -0.346 ----- RESID 12 (A): 1.913 0.158 ----- -0.318 1.270 0.085 RESID 13 (P): ----- -0.206 ----- 0.367 0.101 ----- RESID 14 (D): -1.138 0.096 ----- -0.163 0.483 -0.508 RESID 15 (G): 5.658 ----- ----- -1.611 ----- 0.436 RESID 16 (F): 0.311 -0.085 ----- 1.261 0.627 -0.191 RESID 17 (E): -3.742 -0.032 ----- -0.224 -0.603 0.947 RESID 18 (K): -1.322 0.103 ----- -0.603 -0.222 -0.513 RESID 19 (I): -0.248 0.011 ----- 1.319 0.979 -0.488 RESID 20 (K): 1.943 -0.223 ----- 0.529 -0.498 0.127 RESID 21 (P): ----- -0.284 ----- 1.709 -0.695 ----- RESID 22 (T): -0.488 -0.179 ----- -0.065 0.643 -1.082 RESID 23 (L): 0.037 0.468 ----- 0.889 -1.345 0.493 RESID 24 (T): 3.989 0.052 ----- 0.947 0.733 1.604 RESID 25 (D): 0.430 0.106 ----- 1.046 -0.248 -0.060 RESID 26 (F): -2.147 0.285 ----- 0.994 0.605 -0.066 RESID 27 (E): 0.557 0.109 ----- 0.297 0.238 0.145 RESID 28 (I): 1.909 0.011 ----- -0.411 0.167 0.945 RESID 29 (Q): -0.723 0.188 ----- 0.362 1.349 0.686 RESID 30 (L): 0.333 0.037 ----- -0.053 0.508 0.158 RESID 31 (R): 1.454 0.210 ----- -0.957 0.306 -0.381 RESID 32 (D): 0.123 0.128 ----- -0.916 -0.148 0.461 RESID 33 (A): -0.263 0.301 ----- -0.851 0.222 0.618 RESID 34 (Q): -2.655 0.230 ----- -2.329 0.996 -0.909 RESID 35 (K): 2.358 -0.012 ----- -1.067 0.246 -0.485 RESID 36 (D): -0.312 0.231 ----- -2.547 0.791 -0.165 RESID 37 (K): 3.688 0.270 ----- -2.004 0.256 1.037 RESID 38 (S): 2.937 -0.118 ----- 1.036 0.234 0.862 RESID 39 (S): 0.254 -0.096 ----- 0.157 -0.395 0.696 RESID 40 (K): -1.719 0.251 ----- -0.466 0.128 -0.271 RESID 41 (L): -2.300 -0.278 ----- -0.077 0.024 -0.093 RESID 42 (A): -3.364 -0.267 ----- 0.330 -0.131 -0.062 RESID 43 (A): 0.802 -0.247 ----- 0.804 0.248 0.362 RESID 44 (K): -0.605 -0.038 ----- -0.840 -0.381 0.458 RESID 45 (S): -0.862 -0.127 ----- -0.611 0.088 -0.032 RESID 46 (N): 0.604 0.178 ----- -1.261 -0.086 0.031 RESID 47 (E): -0.499 0.231 ----- 0.032 0.244 -0.183 RESID 48 (Q): 0.630 0.244 ----- -0.512 0.508 0.557 RESID 49 (L): 1.064 0.127 ----- 0.425 -0.158 0.469 RESID 50 (W): -0.096 0.103 ----- 1.044 0.902 0.464 RESID 51 (E): 0.978 -0.052 ----- 0.260 0.146 0.393 RESID 52 (I): -0.258 -0.079 ----- 0.579 0.555 0.565 RESID 53 (M): 0.718 0.355 ----- -0.349 0.256 0.169 RESID 54 (Q): 1.960 0.335 ----- 0.567 -0.797 0.916 RESID 55 (L): 3.026 0.088 ----- 1.230 1.812 0.406 RESID 56 (H): -0.064 0.033 ----- 0.515 0.782 0.444 RESID 57 (H): 1.789 -0.399 ----- 2.023 -1.642 0.456 RESID 58 (Q): -0.682 0.002 ----- 0.013 0.218 1.120 RESID 59 (R): 2.271 -0.411 ----- 0.448 ----- -0.265 RESID 60 (S): -0.937 0.247 ----- 3.194 0.475 -0.531 RESID 61 (R): 1.830 0.073 ----- -0.265 -0.831 1.166 RESID 62 (Y): 3.453 0.357 ----- -1.096 -0.376 0.326 RESID 63 (I): 0.651 -0.206 ----- 0.022 -0.164 -1.054 RESID 64 (Y): -0.681 0.313 ----- -0.648 1.111 0.030 RESID 65 (T): -0.185 -0.448 ----- -0.528 -0.206 0.150 RESID 66 (L): 1.892 -0.456 ----- 0.460 2.186 0.630 RESID 67 (Y): -4.150 0.269 ----- -0.517 0.861 -0.291 RESID 68 (Y): -1.452 -0.586 ----- 2.443 -0.337 0.187 RESID 69 (K): -3.535 0.024 ----- 0.025 -2.077 -0.474 RESID 70 (R): -3.845 0.088 ----- -0.661 0.211 0.311 RESID 71 (K): -0.906 0.291 ----- 0.147 -1.601 -0.992 RESID 72 (A): -3.148 -0.051 ----- 0.742 1.678 0.979 RESID 73 (I): -8.936 ----- ----- ----- 0.952 -0.252 RESID 74 (S): -0.175 -0.405 ----- 0.334 -0.087 0.434 RESID 75 (K): -1.914 -0.355 ----- -0.229 0.005 -0.162 RESID 76 (D): -2.792 0.010 ----- -0.032 0.102 -0.340 RESID 77 (L): 0.315 0.081 ----- -0.006 ----- 0.632 RESID 78 (Y): 1.746 -0.199 ----- 2.304 0.558 0.024 RESID 79 (D): -2.641 0.054 ----- -0.309 -0.690 0.550 RESID 80 (W): 1.719 0.044 ----- 0.381 0.561 -0.476 RESID 81 (L): 1.108 1.155 ----- 0.821 0.256 0.915 RESID 82 (I): -0.902 -0.104 ----- -0.306 -0.331 0.288 RESID 83 (K): 6.193 -0.222 ----- 1.946 -0.544 0.613 RESID 84 (E): -2.794 -0.461 ----- 0.657 0.701 0.908 RESID 85 (K): -6.484 -0.187 ----- 0.638 -2.645 -0.227 RESID 86 (Y): -0.583 -0.250 ----- 3.201 -1.689 0.489 RESID 87 (A): -4.282 0.539 ----- -1.294 1.278 -0.651 RESID 88 (D): -0.788 -0.474 ----- -0.093 -1.422 -0.639 RESID 89 (K): -1.558 -0.215 ----- -0.341 0.374 -0.335 RESID 90 (L): 0.029 0.001 ----- -0.956 -0.590 -0.129 RESID 91 (L): 2.921 -0.261 ----- -0.821 0.147 -0.289 RESID 92 (I): -2.012 -0.500 ----- -0.366 0.569 -0.580 RESID 93 (A): -5.572 -0.116 ----- -0.608 0.022 -1.047 RESID 94 (K): -2.634 0.318 ----- -2.128 -0.710 -0.684 RESID 95 (W): 2.010 0.299 ----- -1.747 -1.041 0.111 RESID 96 (R): -3.514 -0.081 ----- -1.502 -0.383 -0.500 RESID 97 (K): 3.792 0.342 ----- -2.078 1.342 0.432 RESID 98 (T): 5.196 -0.172 ----- 1.609 -0.035 -0.021 RESID 99 (G): 2.099 ----- ----- 0.199 ----- 0.419 RESID 100 (Y): 0.862 -0.045 ----- 1.717 2.353 0.268 RESID 101 (E): -2.865 0.209 ----- 3.890 -0.811 1.134 RESID 102 (K): -5.836 -0.307 ----- -1.106 -0.141 0.251 RESID 103 (L): -4.525 -0.528 ----- 2.237 -0.925 -0.780 RESID 104 (C): 7.916 -0.668 ----- -0.444 4.151 -0.380 RESID 105 (C): 2.047 0.102 ----- 1.239 2.185 0.098 RESID 106 (L): -5.264 -0.184 ----- -0.411 -1.056 0.418 RESID 107 (R): 3.463 -0.306 ----- 2.067 -0.390 0.072 RESID 108 (C): -0.044 -0.614 ----- 6.137 3.889 -0.117 RESID 109 (I): -5.845 0.250 ----- -0.557 -0.772 -0.405 RESID 110 (Q): 1.599 -0.299 ----- 0.415 0.546 -0.949 RESID 111 (K): 1.123 -0.120 ----- -0.654 -0.605 0.115 RESID 112 (N): 2.868 -0.113 ----- -0.122 -0.154 0.021 RESID 113 (E): -1.728 -0.388 ----- 3.069 -2.710 0.253 RESID 114 (T): -0.211 -0.371 ----- 2.051 -1.374 -0.365 RESID 115 (N): 0.973 0.538 ----- -2.371 0.316 -0.687 RESID 116 (N): -0.921 -0.260 ----- 1.807 -2.248 -0.062 RESID 117 (G): -1.794 ----- ----- 0.754 ----- -0.150 RESID 118 (S): -4.650 -0.151 ----- 0.365 -1.008 -0.399 RESID 119 (T): -4.827 -0.171 ----- 0.337 -1.060 -0.037 RESID 120 (C): 1.936 -0.514 ----- 4.148 1.272 -0.475 RESID 121 (I): 8.705 0.221 ----- 0.205 0.642 -0.183 RESID 122 (C): 5.715 0.027 ----- -0.175 4.660 1.817 RESID 123 (R): -1.916 -0.154 ----- -4.403 -2.229 0.019 RESID 124 (V): 1.751 -0.009 ----- -0.130 1.026 0.094 RESID 125 (P): ----- -0.287 ----- 0.936 -0.383 ----- RESID 126 (R): 7.428 -0.076 ----- 0.658 -0.093 0.808 RESID 127 (A): -2.807 0.070 ----- 0.252 0.293 0.849 RESID 128 (Q): -0.654 0.121 ----- -0.176 -0.060 -0.966 RESID 129 (L): -0.074 -0.123 ----- -0.113 0.012 0.087 RESID 130 (E): 0.635 0.056 ----- -0.585 0.127 0.112 RESID 131 (E): 2.314 0.174 ----- -0.550 -0.086 0.129 RESID 132 (E): -0.118 0.004 ----- -0.023 0.143 0.571 RESID 133 (A): -0.364 0.000 ----- -0.211 -0.120 0.141 RESID 134 (R): 0.789 0.070 ----- 0.354 -0.126 0.200 RESID 135 (K): 0.612 -0.213 ----- 1.061 -0.265 0.374 RESID 136 (K): -1.948 -0.118 ----- 1.054 1.176 -0.216 RESID 137 (G): 0.206 ----- ----- 0.199 ----- -0.001 RESID 138 (T): -0.439 0.125 ----- -1.486 -0.368 0.085 RESID 139 (Q): -2.027 0.052 ----- -0.668 -0.792 -0.016 RESID 140 (V): 2.674 -0.784 ----- 2.916 -1.751 0.171 RESID 141 (S): ----- -0.069 ----- -0.165 0.547 ----- RESID 142 (F): -1.175 -0.324 ----- 0.622 -0.725 -0.650 RESID 143 (H): 7.672 0.018 ----- 0.874 -0.311 0.921 RESID 144 (Q): -0.488 -0.263 ----- 0.994 0.829 0.192 RESID 145 (C): 3.904 -0.113 ----- 1.063 3.571 0.217 RESID 146 (V): -5.393 0.010 ----- -1.187 0.520 -0.216 RESID 147 (H): 1.632 0.232 ----- -0.175 2.667 -1.150 RESID 148 (C): -1.395 0.058 ----- 2.341 2.924 0.205 RESID 149 (G): 4.614 ----- ----- 1.091 ----- -1.408 RESID 150 (C): 7.629 -0.623 ----- 4.316 0.937 1.151 RESID 151 (R): -1.031 0.452 ----- 1.144 1.328 -0.153 RESID 152 (G): 8.985 ----- ----- 0.092 ----- 2.087 RESID 153 (C): 7.541 0.023 ----- 1.391 2.805 0.862 RESID 154 (A): 0.425 -0.822 ----- 1.830 -3.051 0.182 RESID 155 (S): -4.579 -0.349 ----- 3.202 1.046 0.568 RESID 156 (T): -1.720 0.430 ----- -2.314 2.400 -0.454 DATA CS_STAT_INFO N RMS: 3.082 ppm Count: 150 Average Difference: -0.137 +/- 3.089 ppm DATA CS_STAT_INFO HA RMS: 0.325 ppm Count: 163 Average Difference: 0.041 +/- 0.323 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.410 ppm Count: 156 Average Difference: -0.267 +/- 1.389 ppm DATA CS_STAT_INFO CB RMS: 1.233 ppm Count: 148 Average Difference: -0.133 +/- 1.230 ppm DATA CS_STAT_INFO HN RMS: 0.590 ppm Count: 150 Average Difference: -0.105 +/- 0.582 ppm ############################################################################ For conformer 32: Atom Original Corrected SPARTA Difference RESID 0 (G): CA 43.750 43.750 45.024 -1.274 RESID 1 (S): N 117.201 117.201 116.476 0.725 RESID 1 (S): HA 4.809 4.809 4.709 0.100 RESID 1 (S): CA 56.525 56.525 56.214 0.311 RESID 1 (S): CB 63.385 63.385 64.228 -0.843 RESID 1 (S): H 8.381 8.381 7.985 0.396 RESID 2 (P): HA 4.468 4.468 4.515 -0.047 RESID 2 (P): CA 63.292 63.292 64.051 -0.759 RESID 2 (P): CB 32.174 32.174 32.293 -0.119 RESID 3 (R): N 121.649 121.649 118.167 3.482 RESID 3 (R): HA 4.324 4.324 4.619 -0.295 RESID 3 (R): CA 56.226 56.226 55.085 1.141 RESID 3 (R): CB 30.732 30.732 32.114 -1.381 RESID 3 (R): H 8.428 8.428 7.665 0.763 RESID 4 (I): N 122.500 122.500 118.999 3.501 RESID 4 (I): HA 4.181 4.181 4.197 -0.016 RESID 4 (I): CA 60.943 60.943 61.844 -0.901 RESID 4 (I): CB 38.751 38.751 38.860 -0.109 RESID 4 (I): H 8.165 8.165 8.177 -0.012 RESID 5 (K): N 126.237 126.237 120.205 6.032 RESID 5 (K): HA 4.402 4.402 4.826 -0.424 RESID 5 (K): CA 56.422 56.422 55.622 0.800 RESID 5 (K): CB 33.130 33.130 35.434 -2.304 RESID 5 (K): H 8.500 8.500 7.955 0.545 RESID 6 (T): N 116.495 116.495 115.036 1.459 RESID 6 (T): HA 4.323 4.323 4.587 -0.264 RESID 6 (T): CA 61.918 61.918 61.863 0.055 RESID 6 (T): CB 69.963 69.963 69.900 0.063 RESID 6 (T): H 8.194 8.194 8.285 -0.091 RESID 7 (R): N 124.128 124.128 122.968 1.160 RESID 7 (R): HA 4.396 4.396 4.652 -0.256 RESID 7 (R): CA 56.128 56.128 55.494 0.634 RESID 7 (R): CB 30.953 30.953 31.709 -0.756 RESID 7 (R): H 8.458 8.458 8.443 0.015 RESID 8 (R): N 123.384 123.384 121.076 2.308 RESID 8 (R): HA 4.424 4.424 4.617 -0.193 RESID 8 (R): CA 56.011 56.011 55.588 0.423 RESID 8 (R): CB 31.058 31.058 30.738 0.320 RESID 8 (R): H 8.526 8.526 8.541 -0.015 RESID 9 (S): N 118.446 118.446 117.087 1.359 RESID 9 (S): HA 4.473 4.473 4.660 -0.187 RESID 9 (S): CA 58.568 58.568 57.689 0.879 RESID 9 (S): CB 63.986 63.986 64.845 -0.859 RESID 9 (S): H 8.450 8.450 8.420 0.030 RESID 10 (K): N 124.117 124.117 121.866 2.251 RESID 10 (K): HA 4.673 4.673 4.888 -0.215 RESID 10 (K): CA 54.412 54.412 54.109 0.303 RESID 10 (K): CB 32.693 32.693 34.093 -1.400 RESID 10 (K): H 8.426 8.426 8.591 -0.165 RESID 11 (P): HA 4.360 4.360 4.618 -0.258 RESID 11 (P): CA 62.861 62.861 62.459 0.402 RESID 11 (P): CB 32.106 32.106 33.144 -1.038 RESID 12 (A): N 124.420 124.420 122.641 1.779 RESID 12 (A): HA 2.889 2.889 3.259 -0.370 RESID 12 (A): CA 49.735 49.735 48.891 0.844 RESID 12 (A): CB 18.066 18.066 17.782 0.284 RESID 12 (A): H 7.890 7.890 7.872 0.018 RESID 13 (P): HA 4.207 4.207 4.470 -0.263 RESID 13 (P): CA 62.111 62.111 61.931 0.180 RESID 13 (P): CB 32.582 32.582 32.103 0.479 RESID 14 (D): N 119.535 119.535 119.714 -0.179 RESID 14 (D): HA 4.379 4.379 4.272 0.107 RESID 14 (D): CA 56.427 56.427 56.938 -0.511 RESID 14 (D): CB 41.177 41.177 40.075 1.102 RESID 14 (D): H 8.206 8.206 8.565 -0.359 RESID 15 (G): N 113.273 113.273 107.557 5.716 RESID 15 (G): CA 45.146 45.146 46.527 -1.381 RESID 15 (G): H 8.723 8.723 8.394 0.329 RESID 16 (F): N 123.113 123.113 122.543 0.570 RESID 16 (F): HA 4.125 4.125 4.250 -0.125 RESID 16 (F): CA 60.715 60.715 59.597 1.118 RESID 16 (F): CB 39.639 39.639 39.056 0.583 RESID 16 (F): H 8.127 8.127 8.301 -0.174 RESID 17 (E): N 115.695 115.695 119.373 -3.678 RESID 17 (E): HA 3.768 3.768 3.850 -0.082 RESID 17 (E): CA 59.234 59.234 59.449 -0.215 RESID 17 (E): CB 28.495 28.495 29.110 -0.615 RESID 17 (E): H 9.088 9.088 8.037 1.051 RESID 18 (K): N 115.887 115.887 117.329 -1.442 RESID 18 (K): HA 4.165 4.165 4.073 0.092 RESID 18 (K): CA 58.249 58.249 58.493 -0.244 RESID 18 (K): CB 32.725 32.725 32.706 0.019 RESID 18 (K): H 7.285 7.285 7.768 -0.483 RESID 19 (I): N 110.277 110.277 110.696 -0.419 RESID 19 (I): HA 4.722 4.722 4.714 0.008 RESID 19 (I): CA 61.093 61.093 59.945 1.148 RESID 19 (I): CB 39.139 39.139 38.225 0.914 RESID 19 (I): H 7.031 7.031 7.490 -0.459 RESID 20 (K): N 124.540 124.540 122.871 1.669 RESID 20 (K): HA 3.603 3.603 3.750 -0.147 RESID 20 (K): CA 60.917 60.917 59.548 1.369 RESID 20 (K): CB 30.210 30.210 30.719 -0.509 RESID 20 (K): H 7.666 7.666 7.485 0.181 RESID 21 (P): HA 4.292 4.292 4.535 -0.243 RESID 21 (P): CA 66.990 66.990 65.063 1.927 RESID 21 (P): CB 30.779 30.779 31.720 -0.941 RESID 22 (T): N 114.917 114.917 115.438 -0.521 RESID 22 (T): HA 3.866 3.866 4.032 -0.166 RESID 22 (T): CA 66.575 66.575 66.496 0.079 RESID 22 (T): CB 68.731 68.731 68.486 0.245 RESID 22 (T): H 7.331 7.331 8.288 -0.957 RESID 23 (L): N 120.152 120.152 120.297 -0.145 RESID 23 (L): HA 4.397 4.397 3.855 0.542 RESID 23 (L): CA 58.740 58.740 57.741 0.999 RESID 23 (L): CB 40.489 40.489 41.940 -1.451 RESID 23 (L): H 7.991 7.991 7.553 0.438 RESID 24 (T): N 119.365 119.365 113.720 5.645 RESID 24 (T): HA 4.095 4.095 3.898 0.197 RESID 24 (T): CA 66.834 66.834 66.567 0.267 RESID 24 (T): CB 68.614 68.614 68.501 0.113 RESID 24 (T): H 9.175 9.175 7.501 1.674 RESID 25 (D): N 122.865 122.865 121.220 1.645 RESID 25 (D): HA 4.483 4.483 4.387 0.096 RESID 25 (D): CA 58.158 58.158 56.890 1.268 RESID 25 (D): CB 40.329 40.329 40.709 -0.380 RESID 25 (D): H 7.714 7.714 7.673 0.041 RESID 26 (F): N 116.182 116.182 118.301 -2.119 RESID 26 (F): HA 4.457 4.457 4.167 0.290 RESID 26 (F): CA 62.531 62.531 61.682 0.849 RESID 26 (F): CB 39.468 39.468 38.833 0.635 RESID 26 (F): H 7.816 7.816 7.881 -0.065 RESID 27 (E): N 120.107 120.107 118.494 1.613 RESID 27 (E): HA 4.113 4.113 4.063 0.050 RESID 27 (E): CA 59.852 59.852 59.489 0.363 RESID 27 (E): CB 29.692 29.692 29.123 0.569 RESID 27 (E): H 8.068 8.068 7.976 0.092 RESID 28 (I): N 121.494 121.494 119.720 1.774 RESID 28 (I): HA 3.718 3.718 3.762 -0.044 RESID 28 (I): CA 65.002 65.002 62.872 2.130 RESID 28 (I): CB 38.023 38.023 36.641 1.382 RESID 28 (I): H 8.531 8.531 7.867 0.664 RESID 29 (Q): N 118.941 118.941 119.610 -0.669 RESID 29 (Q): HA 4.180 4.180 4.033 0.147 RESID 29 (Q): CA 59.507 59.507 58.880 0.627 RESID 29 (Q): CB 29.783 29.783 28.501 1.282 RESID 29 (Q): H 8.117 8.117 7.413 0.704 RESID 30 (L): N 121.724 121.724 120.634 1.090 RESID 30 (L): HA 4.032 4.032 3.979 0.053 RESID 30 (L): CA 58.333 58.333 58.465 -0.132 RESID 30 (L): CB 42.339 42.339 41.859 0.480 RESID 30 (L): H 8.677 8.677 8.523 0.154 RESID 31 (R): N 120.629 120.629 118.918 1.711 RESID 31 (R): HA 4.105 4.105 3.890 0.215 RESID 31 (R): CA 59.340 59.340 60.183 -0.843 RESID 31 (R): CB 30.044 30.044 29.707 0.337 RESID 31 (R): H 8.227 8.227 8.498 -0.271 RESID 32 (D): N 120.233 120.233 119.948 0.285 RESID 32 (D): HA 4.484 4.484 4.373 0.111 RESID 32 (D): CA 57.199 57.199 57.711 -0.512 RESID 32 (D): CB 40.202 40.202 40.279 -0.077 RESID 32 (D): H 8.407 8.407 7.765 0.642 RESID 33 (A): N 121.939 121.939 122.062 -0.123 RESID 33 (A): HA 4.321 4.321 3.931 0.390 RESID 33 (A): CA 54.207 54.207 55.171 -0.964 RESID 33 (A): CB 18.738 18.738 18.515 0.223 RESID 33 (A): H 8.057 8.057 7.392 0.665 RESID 34 (Q): N 114.736 114.736 116.559 -1.823 RESID 34 (Q): HA 4.248 4.248 4.039 0.209 RESID 34 (Q): CA 56.567 56.567 58.650 -2.083 RESID 34 (Q): CB 29.743 29.743 28.892 0.851 RESID 34 (Q): H 7.746 7.746 8.457 -0.711 RESID 35 (K): N 120.534 120.534 116.946 3.588 RESID 35 (K): HA 4.232 4.232 4.392 -0.160 RESID 35 (K): CA 57.427 57.427 57.019 0.408 RESID 35 (K): CB 32.887 32.887 32.701 0.186 RESID 35 (K): H 7.570 7.570 7.920 -0.350 RESID 36 (D): N 120.943 120.943 121.139 -0.196 RESID 36 (D): HA 4.595 4.595 4.330 0.265 RESID 36 (D): CA 54.983 54.983 56.872 -1.889 RESID 36 (D): CB 41.129 41.129 40.574 0.555 RESID 36 (D): H 8.375 8.375 8.267 0.108 RESID 37 (K): N 122.598 122.598 117.794 4.804 RESID 37 (K): HA 4.365 4.365 3.894 0.471 RESID 37 (K): CA 56.725 56.725 58.621 -1.896 RESID 37 (K): CB 32.823 32.823 32.805 0.018 RESID 37 (K): H 8.446 8.446 7.640 0.806 RESID 38 (S): N 115.849 115.849 113.284 2.565 RESID 38 (S): HA 4.423 4.423 4.163 0.260 RESID 38 (S): CA 59.193 59.193 59.132 0.062 RESID 38 (S): CB 63.744 63.744 62.725 1.019 RESID 38 (S): H 8.392 8.392 7.778 0.614 RESID 39 (S): N 117.258 117.258 115.287 1.971 RESID 39 (S): HA 4.445 4.445 4.439 0.006 RESID 39 (S): CA 58.933 58.933 59.554 -0.621 RESID 39 (S): CB 63.711 63.711 63.462 0.249 RESID 39 (S): H 8.283 8.283 8.419 -0.136 RESID 40 (K): N 122.427 122.427 122.304 0.123 RESID 40 (K): HA 4.321 4.321 4.502 -0.181 RESID 40 (K): CA 56.847 56.847 55.574 1.273 RESID 40 (K): CB 32.764 32.764 31.686 1.079 RESID 40 (K): H 8.263 8.263 8.310 -0.047 RESID 41 (L): N 121.281 121.281 121.592 -0.311 RESID 41 (L): HA 4.308 4.308 4.472 -0.164 RESID 41 (L): CA 55.335 55.335 55.390 -0.055 RESID 41 (L): CB 42.212 42.212 43.985 -1.773 RESID 41 (L): H 8.068 8.068 8.139 -0.071 RESID 42 (A): N 123.964 123.964 121.837 2.127 RESID 42 (A): HA 4.274 4.274 3.910 0.364 RESID 42 (A): CA 52.851 52.851 52.420 0.431 RESID 42 (A): CB 19.135 19.135 18.287 0.848 RESID 42 (A): H 8.111 8.111 8.082 0.029 RESID 43 (A): N 122.146 122.146 121.526 0.620 RESID 43 (A): HA 4.297 4.297 4.041 0.256 RESID 43 (A): CA 52.727 52.727 52.462 0.265 RESID 43 (A): CB 19.318 19.318 18.863 0.456 RESID 43 (A): H 8.101 8.101 8.405 -0.304 RESID 44 (K): N 119.454 119.454 118.405 1.049 RESID 44 (K): HA 4.349 4.349 3.856 0.493 RESID 44 (K): CA 56.267 56.267 56.880 -0.613 RESID 44 (K): CB 32.825 32.825 31.548 1.277 RESID 44 (K): H 8.198 8.198 8.405 -0.207 RESID 45 (S): N 116.660 116.660 114.745 1.915 RESID 45 (S): HA 4.368 4.368 4.413 -0.045 RESID 45 (S): CA 58.477 58.477 59.317 -0.840 RESID 45 (S): CB 64.063 64.063 63.993 0.070 RESID 45 (S): H 8.251 8.251 8.084 0.167 RESID 46 (N): N 120.516 120.516 119.897 0.619 RESID 46 (N): HA 4.361 4.361 4.236 0.125 RESID 46 (N): CA 54.657 54.657 56.482 -1.825 RESID 46 (N): CB 37.649 37.649 38.074 -0.425 RESID 46 (N): H 8.498 8.498 8.418 0.080 RESID 47 (E): N 117.964 117.964 117.993 -0.029 RESID 47 (E): HA 3.350 3.350 2.910 0.440 RESID 47 (E): CA 59.213 59.213 59.070 0.143 RESID 47 (E): CB 28.998 28.998 28.870 0.128 RESID 47 (E): H 8.016 8.016 8.053 -0.037 RESID 48 (Q): N 119.468 119.468 119.180 0.288 RESID 48 (Q): HA 4.250 4.250 4.022 0.228 RESID 48 (Q): CA 58.529 58.529 58.734 -0.205 RESID 48 (Q): CB 28.902 28.902 28.320 0.582 RESID 48 (Q): H 7.892 7.892 7.231 0.661 RESID 49 (L): N 120.145 120.145 119.140 1.005 RESID 49 (L): HA 4.232 4.232 4.121 0.111 RESID 49 (L): CA 57.479 57.479 57.330 0.150 RESID 49 (L): CB 41.391 41.391 41.546 -0.155 RESID 49 (L): H 7.699 7.699 7.404 0.295 RESID 50 (W): N 119.596 119.596 119.744 -0.148 RESID 50 (W): HA 4.520 4.520 4.397 0.123 RESID 50 (W): CA 58.353 58.353 58.812 -0.459 RESID 50 (W): CB 28.880 28.880 28.031 0.849 RESID 50 (W): H 8.385 8.385 8.022 0.363 RESID 51 (E): N 119.362 119.362 118.613 0.749 RESID 51 (E): HA 4.145 4.145 4.236 -0.091 RESID 51 (E): CA 60.035 60.035 59.787 0.248 RESID 51 (E): CB 29.675 29.675 29.265 0.410 RESID 51 (E): H 8.223 8.223 7.763 0.460 RESID 52 (I): N 119.018 119.018 120.233 -1.215 RESID 52 (I): HA 3.673 3.673 3.701 -0.028 RESID 52 (I): CA 65.511 65.511 65.204 0.307 RESID 52 (I): CB 38.532 38.532 38.092 0.440 RESID 52 (I): H 7.801 7.801 7.219 0.582 RESID 53 (M): N 118.133 118.133 117.223 0.910 RESID 53 (M): HA 4.452 4.452 4.095 0.357 RESID 53 (M): CA 58.216 58.216 58.563 -0.347 RESID 53 (M): CB 31.838 31.838 31.418 0.420 RESID 53 (M): H 8.411 8.411 8.593 -0.182 RESID 54 (Q): N 120.855 120.855 119.537 1.318 RESID 54 (Q): HA 4.333 4.333 3.920 0.413 RESID 54 (Q): CA 59.004 59.004 58.593 0.411 RESID 54 (Q): CB 27.824 27.824 28.593 -0.769 RESID 54 (Q): H 8.860 8.860 8.172 0.688 RESID 55 (L): N 122.788 122.788 119.841 2.947 RESID 55 (L): HA 4.302 4.302 4.163 0.139 RESID 55 (L): CA 58.685 58.685 57.523 1.162 RESID 55 (L): CB 42.695 42.695 40.770 1.925 RESID 55 (L): H 8.298 8.298 7.937 0.361 RESID 56 (H): N 118.426 118.426 118.583 -0.157 RESID 56 (H): HA 4.317 4.317 4.354 -0.037 RESID 56 (H): CA 60.732 60.732 59.912 0.820 RESID 56 (H): CB 30.530 30.530 29.597 0.933 RESID 56 (H): H 8.416 8.416 7.950 0.466 RESID 57 (H): N 121.197 121.197 119.059 2.138 RESID 57 (H): HA 4.318 4.318 4.603 -0.285 RESID 57 (H): CA 60.739 60.739 58.702 2.037 RESID 57 (H): CB 28.726 28.726 30.188 -1.462 RESID 57 (H): H 8.608 8.608 8.259 0.349 RESID 58 (Q): N 118.739 118.739 119.437 -0.698 RESID 58 (Q): HA 4.202 4.202 4.162 0.040 RESID 58 (Q): CA 59.507 59.507 59.768 -0.261 RESID 58 (Q): CB 29.111 29.111 28.856 0.255 RESID 58 (Q): H 9.206 9.206 8.097 1.109 RESID 59 (R): N 122.498 122.498 120.716 1.782 RESID 59 (R): HA 3.437 3.437 3.898 -0.461 RESID 59 (R): CA 60.361 60.361 59.705 0.656 RESID 59 (R): H 8.623 8.623 9.052 -0.429 RESID 60 (S): N 114.930 114.930 115.397 -0.467 RESID 60 (S): HA 4.515 4.515 4.297 0.218 RESID 60 (S): CA 64.832 64.832 62.329 2.503 RESID 60 (S): CB 63.583 63.583 63.063 0.520 RESID 60 (S): H 7.993 7.993 8.425 -0.432 RESID 61 (R): N 124.417 124.417 122.667 1.750 RESID 61 (R): HA 4.204 4.204 4.054 0.150 RESID 61 (R): CA 58.852 58.852 59.763 -0.911 RESID 61 (R): CB 29.077 29.077 30.185 -1.108 RESID 61 (R): H 9.569 9.569 8.553 1.016 RESID 62 (Y): N 124.484 124.484 121.148 3.336 RESID 62 (Y): HA 4.676 4.676 4.302 0.374 RESID 62 (Y): CA 61.006 61.006 62.011 -1.005 RESID 62 (Y): CB 38.392 38.392 38.769 -0.377 RESID 62 (Y): H 8.622 8.622 8.363 0.259 RESID 63 (I): N 119.789 119.789 119.108 0.681 RESID 63 (I): HA 3.492 3.492 3.718 -0.226 RESID 63 (I): CA 65.693 65.693 65.638 0.055 RESID 63 (I): CB 38.023 38.023 38.229 -0.206 RESID 63 (I): H 7.588 7.588 8.598 -1.010 RESID 64 (Y): N 120.485 120.485 121.160 -0.675 RESID 64 (Y): HA 4.577 4.577 4.230 0.347 RESID 64 (Y): CA 61.759 61.759 62.412 -0.653 RESID 64 (Y): CB 39.772 39.772 38.599 1.173 RESID 64 (Y): H 9.166 9.166 9.128 0.038 RESID 65 (T): N 117.072 117.072 117.203 -0.131 RESID 65 (T): HA 3.562 3.562 4.019 -0.457 RESID 65 (T): CA 67.016 67.016 67.552 -0.536 RESID 65 (T): CB 68.711 68.711 68.911 -0.200 RESID 65 (T): H 8.987 8.987 8.850 0.137 RESID 66 (L): N 122.107 122.107 120.236 1.871 RESID 66 (L): HA 3.782 3.782 4.241 -0.459 RESID 66 (L): CA 58.476 58.476 58.005 0.471 RESID 66 (L): CB 43.183 43.183 41.007 2.176 RESID 66 (L): H 8.286 8.286 7.665 0.621 RESID 67 (Y): N 115.264 115.264 119.458 -4.194 RESID 67 (Y): HA 4.344 4.344 4.060 0.284 RESID 67 (Y): CA 60.830 60.830 61.584 -0.754 RESID 67 (Y): CB 40.376 40.376 39.393 0.983 RESID 67 (Y): H 7.983 7.983 8.248 -0.265 RESID 68 (Y): N 113.945 113.945 116.393 -2.448 RESID 68 (Y): HA 3.699 3.699 4.277 -0.578 RESID 68 (Y): CA 62.030 62.030 60.391 1.639 RESID 68 (Y): CB 38.046 38.046 38.879 -0.833 RESID 68 (Y): H 8.297 8.297 8.346 -0.049 RESID 69 (K): N 114.346 114.346 119.188 -4.842 RESID 69 (K): HA 4.564 4.564 4.434 0.130 RESID 69 (K): CA 56.821 56.821 57.438 -0.617 RESID 69 (K): CB 31.980 31.980 33.193 -1.213 RESID 69 (K): H 7.084 7.084 7.573 -0.489 RESID 70 (R): N 114.676 114.676 118.848 -4.172 RESID 70 (R): HA 4.251 4.251 4.117 0.134 RESID 70 (R): CA 56.314 56.314 57.015 -0.701 RESID 70 (R): CB 31.128 31.128 30.876 0.252 RESID 70 (R): H 8.178 8.178 8.016 0.162 RESID 71 (K): N 115.371 115.371 115.279 0.092 RESID 71 (K): HA 4.036 4.036 3.735 0.301 RESID 71 (K): CA 57.121 57.121 57.072 0.049 RESID 71 (K): CB 28.897 28.897 30.062 -1.165 RESID 71 (K): H 6.843 6.843 7.919 -1.076 RESID 72 (A): N 117.701 117.701 121.026 -3.325 RESID 72 (A): HA 4.395 4.395 4.399 -0.004 RESID 72 (A): CA 52.597 52.597 51.830 0.767 RESID 72 (A): CB 21.560 21.560 19.736 1.824 RESID 72 (A): H 8.560 8.560 7.626 0.934 RESID 73 (I): N 107.605 107.605 117.273 -9.668 RESID 73 (I): CB 42.724 42.724 41.523 1.201 RESID 73 (I): H 7.074 7.074 7.576 -0.502 RESID 74 (S): N 118.425 118.425 118.052 0.373 RESID 74 (S): HA 4.484 4.484 4.855 -0.371 RESID 74 (S): CA 57.082 57.082 57.397 -0.315 RESID 74 (S): CB 65.396 65.396 64.978 0.418 RESID 74 (S): H 8.797 8.797 8.416 0.381 RESID 75 (K): N 121.891 121.891 125.210 -3.319 RESID 75 (K): HA 3.851 3.851 4.225 -0.374 RESID 75 (K): CA 59.624 59.624 60.170 -0.546 RESID 75 (K): CB 32.368 32.368 32.473 -0.105 RESID 75 (K): H 9.024 9.024 9.137 -0.113 RESID 76 (D): N 115.908 115.908 118.314 -2.406 RESID 76 (D): HA 4.423 4.423 4.421 0.002 RESID 76 (D): CA 57.362 57.362 57.710 -0.348 RESID 76 (D): CB 40.391 40.391 40.330 0.061 RESID 76 (D): H 8.161 8.161 8.519 -0.358 RESID 77 (L): N 121.705 121.705 121.442 0.263 RESID 77 (L): HA 4.180 4.180 4.127 0.053 RESID 77 (L): CA 57.818 57.818 57.835 -0.017 RESID 77 (L): H 8.345 8.345 7.745 0.600 RESID 78 (Y): N 121.511 121.511 120.017 1.494 RESID 78 (Y): HA 3.789 3.789 3.993 -0.204 RESID 78 (Y): CA 62.857 62.857 60.747 2.110 RESID 78 (Y): CB 38.369 38.369 37.790 0.579 RESID 78 (Y): H 8.598 8.598 8.720 -0.122 RESID 79 (D): N 117.189 117.189 119.580 -2.391 RESID 79 (D): HA 4.066 4.066 4.039 0.027 RESID 79 (D): CA 57.219 57.219 56.869 0.350 RESID 79 (D): CB 40.003 40.003 40.513 -0.510 RESID 79 (D): H 9.106 9.106 8.682 0.424 RESID 80 (W): N 123.400 123.400 121.995 1.405 RESID 80 (W): HA 4.160 4.160 4.115 0.045 RESID 80 (W): CA 62.368 62.368 62.038 0.330 RESID 80 (W): CB 29.969 29.969 29.364 0.605 RESID 80 (W): H 7.931 7.931 8.472 -0.541 RESID 81 (L): N 119.674 119.674 119.069 0.605 RESID 81 (L): HA 3.971 3.971 2.637 1.334 RESID 81 (L): CA 58.294 58.294 57.781 0.513 RESID 81 (L): CB 41.818 41.818 41.563 0.255 RESID 81 (L): H 8.814 8.814 8.161 0.653 RESID 82 (I): N 118.746 118.746 118.835 -0.089 RESID 82 (I): HA 3.861 3.861 3.847 0.014 RESID 82 (I): CA 62.734 62.734 65.022 -2.288 RESID 82 (I): CB 36.236 36.236 37.775 -1.539 RESID 82 (I): H 7.886 7.886 7.599 0.287 RESID 83 (K): N 124.819 124.819 118.972 5.847 RESID 83 (K): HA 3.911 3.911 4.058 -0.147 RESID 83 (K): CA 59.643 59.643 58.156 1.487 RESID 83 (K): CB 32.027 32.027 32.632 -0.605 RESID 83 (K): H 8.224 8.224 8.064 0.160 RESID 84 (E): N 115.404 115.404 118.094 -2.690 RESID 84 (E): HA 3.841 3.841 4.301 -0.460 RESID 84 (E): CA 55.582 55.582 54.769 0.813 RESID 84 (E): CB 29.459 29.459 29.055 0.404 RESID 84 (E): H 8.138 8.138 7.251 0.887 RESID 85 (K): N 111.563 111.563 118.490 -6.927 RESID 85 (K): HA 3.820 3.820 4.019 -0.199 RESID 85 (K): CA 57.890 57.890 57.202 0.688 RESID 85 (K): CB 28.005 28.005 30.194 -2.189 RESID 85 (K): H 7.719 7.719 7.648 0.071 RESID 86 (Y): N 116.916 116.916 118.600 -1.684 RESID 86 (Y): HA 4.137 4.137 4.432 -0.295 RESID 86 (Y): CA 61.228 61.228 59.167 2.061 RESID 86 (Y): CB 39.535 39.535 40.347 -0.812 RESID 86 (Y): H 8.521 8.521 7.874 0.647 RESID 87 (A): N 113.715 113.715 117.279 -3.564 RESID 87 (A): HA 4.738 4.738 4.567 0.171 RESID 87 (A): CA 49.121 49.121 50.480 -1.359 RESID 87 (A): CB 23.295 23.295 21.907 1.388 RESID 87 (A): H 6.959 6.959 7.913 -0.954 RESID 88 (D): N 119.344 119.344 120.146 -0.802 RESID 88 (D): HA 4.544 4.544 4.890 -0.346 RESID 88 (D): CA 52.714 52.714 53.110 -0.396 RESID 88 (D): CB 41.845 41.845 42.904 -1.059 RESID 88 (D): H 7.870 7.870 8.546 -0.675 RESID 89 (K): N 125.312 125.312 126.352 -1.040 RESID 89 (K): HA 3.834 3.834 4.039 -0.205 RESID 89 (K): CA 59.409 59.409 59.647 -0.238 RESID 89 (K): CB 32.848 32.848 32.490 0.358 RESID 89 (K): H 8.467 8.467 8.775 -0.308 RESID 90 (L): N 119.899 119.899 120.236 -0.337 RESID 90 (L): HA 4.023 4.023 4.013 0.010 RESID 90 (L): CA 57.049 57.049 58.073 -1.024 RESID 90 (L): CB 41.099 41.099 41.732 -0.633 RESID 90 (L): H 8.076 8.076 8.145 -0.069 RESID 91 (L): N 123.148 123.148 120.342 2.806 RESID 91 (L): HA 3.498 3.498 3.750 -0.252 RESID 91 (L): CA 56.971 56.971 57.853 -0.882 RESID 91 (L): CB 41.823 41.823 41.673 0.150 RESID 91 (L): H 7.120 7.120 7.495 -0.375 RESID 92 (I): N 116.780 116.780 118.560 -1.780 RESID 92 (I): HA 3.265 3.265 3.886 -0.621 RESID 92 (I): CA 65.178 65.178 65.345 -0.167 RESID 92 (I): CB 38.209 38.209 37.740 0.469 RESID 92 (I): H 7.384 7.384 7.774 -0.390 RESID 93 (A): N 117.061 117.061 122.448 -5.387 RESID 93 (A): HA 3.930 3.930 4.064 -0.134 RESID 93 (A): CA 54.839 54.839 55.148 -0.308 RESID 93 (A): CB 18.125 18.125 18.153 -0.028 RESID 93 (A): H 7.437 7.437 8.478 -1.041 RESID 94 (K): N 116.036 116.036 119.428 -3.392 RESID 94 (K): HA 3.803 3.803 3.382 0.421 RESID 94 (K): CA 56.945 56.945 59.044 -2.099 RESID 94 (K): CB 31.047 31.047 31.679 -0.632 RESID 94 (K): H 7.012 7.012 7.855 -0.843 RESID 95 (W): N 118.700 118.700 116.825 1.875 RESID 95 (W): HA 4.814 4.814 4.531 0.283 RESID 95 (W): CA 57.136 57.136 59.954 -2.818 RESID 95 (W): CB 28.171 28.171 29.065 -0.894 RESID 95 (W): H 7.611 7.611 7.698 -0.087 RESID 96 (R): N 113.031 113.031 116.318 -3.287 RESID 96 (R): HA 4.233 4.233 4.503 -0.270 RESID 96 (R): CA 56.234 56.234 55.973 0.261 RESID 96 (R): CB 30.245 30.245 30.238 0.007 RESID 96 (R): H 7.066 7.066 7.544 -0.478 RESID 97 (K): N 123.252 123.252 119.501 3.751 RESID 97 (K): HA 4.634 4.634 4.631 0.003 RESID 97 (K): CA 54.937 54.937 54.410 0.527 RESID 97 (K): CB 34.166 34.166 33.797 0.369 RESID 97 (K): H 8.467 8.467 7.662 0.805 RESID 98 (T): N 119.993 119.993 116.441 3.552 RESID 98 (T): HA 4.224 4.224 4.512 -0.288 RESID 98 (T): CA 64.670 64.670 62.628 2.042 RESID 98 (T): CB 69.200 69.200 68.816 0.384 RESID 98 (T): H 8.329 8.329 8.400 -0.071 RESID 99 (G): N 116.645 116.645 113.633 3.012 RESID 99 (G): CA 45.047 45.047 44.950 0.097 RESID 99 (G): H 9.273 9.273 8.790 0.483 RESID 100 (Y): N 120.784 120.784 119.479 1.305 RESID 100 (Y): HA 4.704 4.704 4.677 0.027 RESID 100 (Y): CA 57.697 57.697 56.089 1.608 RESID 100 (Y): CB 39.413 39.413 37.847 1.566 RESID 100 (Y): H 8.457 8.457 8.244 0.213 RESID 101 (E): N 119.482 119.482 121.055 -1.573 RESID 101 (E): HA 4.601 4.601 4.155 0.446 RESID 101 (E): CA 61.207 61.207 58.551 2.656 RESID 101 (E): CB 29.648 29.648 30.018 -0.370 RESID 101 (E): H 9.836 9.836 8.559 1.277 RESID 102 (K): N 115.179 115.179 119.516 -4.337 RESID 102 (K): HA 4.295 4.295 4.576 -0.281 RESID 102 (K): CA 54.207 54.207 55.450 -1.244 RESID 102 (K): CB 32.489 32.489 33.717 -1.228 RESID 102 (K): H 8.291 8.291 8.117 0.174 RESID 103 (L): N 119.637 119.637 124.621 -4.984 RESID 103 (L): HA 4.385 4.385 4.831 -0.446 RESID 103 (L): CA 56.549 56.549 55.003 1.546 RESID 103 (L): CB 43.864 43.864 44.084 -0.220 RESID 103 (L): H 7.642 7.642 8.500 -0.858 RESID 104 (C): N 129.651 129.651 121.785 7.866 RESID 104 (C): HA 4.498 4.498 5.198 -0.700 RESID 104 (C): CA 58.076 58.076 58.379 -0.303 RESID 104 (C): CB 32.301 32.301 28.409 3.892 RESID 104 (C): H 8.638 8.638 9.026 -0.388 RESID 105 (C): N 120.206 120.206 118.417 1.789 RESID 105 (C): HA 4.806 4.806 4.861 -0.055 RESID 105 (C): CA 58.271 58.271 56.972 1.299 RESID 105 (C): CB 32.062 32.062 30.006 2.055 RESID 105 (C): H 8.158 8.158 8.090 0.068 RESID 106 (L): N 115.513 115.513 120.818 -5.305 RESID 106 (L): HA 4.054 4.054 4.260 -0.206 RESID 106 (L): CA 56.110 56.110 56.522 -0.412 RESID 106 (L): CB 41.227 41.227 42.371 -1.144 RESID 106 (L): H 8.466 8.466 8.172 0.294 RESID 107 (R): N 122.711 122.711 119.256 3.455 RESID 107 (R): HA 3.993 3.993 4.352 -0.359 RESID 107 (R): CA 58.311 58.311 56.440 1.871 RESID 107 (R): CB 28.965 28.965 29.592 -0.627 RESID 107 (R): H 8.131 8.131 8.193 -0.062 RESID 108 (C): N 119.055 119.055 117.828 1.227 RESID 108 (C): HA 4.101 4.101 4.728 -0.627 RESID 108 (C): CA 63.936 63.936 57.603 6.333 RESID 108 (C): CB 30.934 30.934 27.481 3.453 RESID 108 (C): H 8.010 8.010 7.934 0.076 RESID 109 (I): N 107.315 107.315 113.022 -5.707 RESID 109 (I): HA 4.684 4.684 4.481 0.203 RESID 109 (I): CA 60.483 60.483 61.087 -0.604 RESID 109 (I): CB 38.320 38.320 38.987 -0.667 RESID 109 (I): H 7.105 7.105 7.512 -0.407 RESID 110 (Q): N 122.468 122.468 121.390 1.078 RESID 110 (Q): HA 4.268 4.268 4.570 -0.302 RESID 110 (Q): CA 55.981 55.981 54.967 1.014 RESID 110 (Q): CB 29.656 29.656 29.794 -0.138 RESID 110 (Q): H 7.156 7.156 8.267 -1.111 RESID 111 (K): N 124.650 124.650 125.355 -0.705 RESID 111 (K): HA 4.246 4.246 4.368 -0.122 RESID 111 (K): CA 56.546 56.546 56.403 0.143 RESID 111 (K): CB 32.846 32.846 33.423 -0.577 RESID 111 (K): H 8.522 8.522 8.587 -0.065 RESID 112 (N): N 120.972 120.972 116.060 4.912 RESID 112 (N): HA 4.778 4.778 4.380 0.398 RESID 112 (N): CA 52.902 52.902 54.193 -1.291 RESID 112 (N): CB 39.328 39.328 38.728 0.600 RESID 112 (N): H 8.360 8.360 8.367 -0.007 RESID 113 (E): N 121.710 121.710 121.019 0.691 RESID 113 (E): HA 4.248 4.248 4.599 -0.351 RESID 113 (E): CA 58.611 58.611 56.005 2.606 RESID 113 (E): CB 29.590 29.590 30.449 -0.859 RESID 113 (E): H 9.023 9.023 8.579 0.444 RESID 114 (T): N 112.186 112.186 114.002 -1.816 RESID 114 (T): HA 4.321 4.321 4.638 -0.317 RESID 114 (T): CA 63.161 63.161 61.142 2.019 RESID 114 (T): CB 69.481 69.481 70.014 -0.533 RESID 114 (T): H 8.112 8.112 7.949 0.163 RESID 115 (N): N 119.112 119.112 117.382 1.730 RESID 115 (N): HA 4.829 4.829 4.804 0.025 RESID 115 (N): CA 53.110 53.110 53.608 -0.498 RESID 115 (N): CB 38.659 38.659 38.838 -0.179 RESID 115 (N): H 8.047 8.047 8.641 -0.594 RESID 116 (N): N 117.175 117.175 118.478 -1.303 RESID 116 (N): HA 4.615 4.615 4.878 -0.263 RESID 116 (N): CA 53.965 53.965 52.760 1.205 RESID 116 (N): CB 38.173 38.173 38.923 -0.750 RESID 116 (N): H 8.364 8.364 8.323 0.041 RESID 117 (G): N 107.294 107.294 108.374 -1.080 RESID 117 (G): CA 45.882 45.882 45.031 0.851 RESID 117 (G): H 8.264 8.264 8.197 0.067 RESID 118 (S): N 115.475 115.475 116.567 -1.092 RESID 118 (S): HA 4.586 4.586 4.695 -0.109 RESID 118 (S): CA 57.974 57.974 57.876 0.098 RESID 118 (S): CB 64.479 64.479 63.986 0.493 RESID 118 (S): H 7.905 7.905 8.509 -0.604 RESID 119 (T): N 111.360 111.360 117.662 -6.302 RESID 119 (T): HA 4.450 4.450 4.645 -0.195 RESID 119 (T): CA 61.215 61.215 61.053 0.162 RESID 119 (T): CB 70.569 70.569 71.197 -0.628 RESID 119 (T): H 8.044 8.044 7.989 0.055 RESID 120 (C): N 122.708 122.708 120.691 2.017 RESID 120 (C): HA 4.255 4.255 4.763 -0.508 RESID 120 (C): CA 61.469 61.469 57.725 3.744 RESID 120 (C): CB 30.892 30.892 29.444 1.448 RESID 120 (C): H 8.045 8.045 8.540 -0.495 RESID 121 (I): N 132.463 132.463 123.805 8.658 RESID 121 (I): HA 4.025 4.025 3.815 0.210 RESID 121 (I): CA 63.353 63.353 63.092 0.261 RESID 121 (I): CB 38.222 38.222 37.581 0.641 RESID 121 (I): H 8.237 8.237 8.413 -0.176 RESID 122 (C): N 123.931 123.931 117.548 6.383 RESID 122 (C): HA 4.233 4.233 4.207 0.026 RESID 122 (C): CA 60.230 60.230 60.358 -0.128 RESID 122 (C): CB 30.602 30.602 26.001 4.601 RESID 122 (C): H 9.355 9.355 7.537 1.818 RESID 123 (R): N 119.561 119.561 121.084 -1.523 RESID 123 (R): HA 4.150 4.150 4.322 -0.172 RESID 123 (R): CA 53.177 53.177 58.428 -5.252 RESID 123 (R): CB 27.961 27.961 30.608 -2.647 RESID 123 (R): H 7.677 7.677 7.469 0.208 RESID 124 (V): N 122.794 122.794 120.773 2.021 RESID 124 (V): HA 4.081 4.081 4.091 -0.010 RESID 124 (V): CA 60.647 60.647 60.003 0.644 RESID 124 (V): CB 32.857 32.857 31.199 1.658 RESID 124 (V): H 7.578 7.578 7.437 0.141 RESID 125 (P): HA 4.263 4.263 4.543 -0.280 RESID 125 (P): CA 63.268 63.268 62.288 0.980 RESID 125 (P): CB 32.379 32.379 32.817 -0.438 RESID 126 (R): N 128.350 128.350 120.239 8.111 RESID 126 (R): HA 3.912 3.912 3.980 -0.068 RESID 126 (R): CA 59.653 59.653 59.396 0.257 RESID 126 (R): CB 29.339 29.339 29.525 -0.186 RESID 126 (R): H 9.534 9.534 8.692 0.842 RESID 127 (A): N 119.169 119.169 120.023 -0.854 RESID 127 (A): HA 4.192 4.192 4.413 -0.221 RESID 127 (A): CA 55.227 55.227 55.073 0.154 RESID 127 (A): CB 18.363 18.363 18.137 0.226 RESID 127 (A): H 9.263 9.263 8.289 0.974 RESID 128 (Q): N 117.345 117.345 118.658 -1.313 RESID 128 (Q): HA 4.209 4.209 4.091 0.118 RESID 128 (Q): CA 58.506 58.506 58.489 0.017 RESID 128 (Q): CB 28.220 28.220 28.236 -0.016 RESID 128 (Q): H 7.448 7.448 8.350 -0.902 RESID 129 (L): N 120.561 120.561 120.362 0.199 RESID 129 (L): HA 4.088 4.088 3.954 0.134 RESID 129 (L): CA 57.952 57.952 57.974 -0.022 RESID 129 (L): CB 41.817 41.817 41.868 -0.051 RESID 129 (L): H 7.622 7.622 7.581 0.041 RESID 130 (E): N 119.122 119.122 118.856 0.266 RESID 130 (E): HA 3.956 3.956 3.875 0.081 RESID 130 (E): CA 59.353 59.353 59.785 -0.432 RESID 130 (E): CB 29.337 29.337 29.302 0.035 RESID 130 (E): H 8.656 8.656 8.587 0.069 RESID 131 (E): N 121.469 121.469 119.799 1.670 RESID 131 (E): HA 4.163 4.163 3.981 0.182 RESID 131 (E): CA 59.288 59.288 59.512 -0.224 RESID 131 (E): CB 29.422 29.422 29.596 -0.174 RESID 131 (E): H 7.922 7.922 7.760 0.162 RESID 132 (E): N 119.241 119.241 119.317 -0.076 RESID 132 (E): HA 3.998 3.998 4.006 -0.008 RESID 132 (E): CA 59.327 59.327 59.195 0.132 RESID 132 (E): CB 29.421 29.421 29.356 0.065 RESID 132 (E): H 8.099 8.099 7.632 0.467 RESID 133 (A): N 121.302 121.302 121.499 -0.197 RESID 133 (A): HA 4.053 4.053 4.061 -0.008 RESID 133 (A): CA 54.973 54.973 55.074 -0.101 RESID 133 (A): CB 18.154 18.154 18.291 -0.137 RESID 133 (A): H 7.795 7.795 7.566 0.229 RESID 134 (R): N 118.757 118.757 119.444 -0.687 RESID 134 (R): HA 4.143 4.143 4.002 0.141 RESID 134 (R): CA 59.438 59.438 59.315 0.123 RESID 134 (R): CB 30.148 30.148 30.066 0.082 RESID 134 (R): H 8.145 8.145 7.826 0.319 RESID 135 (K): N 119.496 119.496 119.495 0.001 RESID 135 (K): HA 4.073 4.073 4.121 -0.048 RESID 135 (K): CA 59.327 59.327 58.805 0.522 RESID 135 (K): CB 32.539 32.539 32.487 0.052 RESID 135 (K): H 8.036 8.036 7.744 0.292 RESID 136 (K): N 116.645 116.645 117.238 -0.593 RESID 136 (K): HA 4.362 4.362 4.391 -0.029 RESID 136 (K): CA 56.575 56.575 55.575 1.000 RESID 136 (K): CB 33.629 33.629 32.616 1.013 RESID 136 (K): H 7.682 7.682 7.458 0.224 RESID 137 (G): N 109.349 109.349 109.735 -0.386 RESID 137 (G): CA 46.358 46.358 46.117 0.241 RESID 137 (G): H 8.064 8.064 7.772 0.292 RESID 138 (T): N 112.870 112.870 112.878 -0.008 RESID 138 (T): HA 4.735 4.735 4.580 0.155 RESID 138 (T): CA 59.308 59.308 60.283 -0.975 RESID 138 (T): CB 70.755 70.755 70.251 0.504 RESID 138 (T): H 8.111 8.111 8.160 -0.049 RESID 139 (Q): N 118.177 118.177 119.740 -1.563 RESID 139 (Q): HA 4.609 4.609 4.613 -0.004 RESID 139 (Q): CA 54.435 54.435 54.857 -0.422 RESID 139 (Q): CB 30.777 30.777 31.071 -0.294 RESID 139 (Q): H 8.227 8.227 8.452 -0.225 RESID 140 (V): N 123.601 123.601 120.937 2.664 RESID 140 (V): HA 3.790 3.790 4.424 -0.634 RESID 140 (V): CA 63.934 63.934 61.285 2.649 RESID 140 (V): CB 32.154 32.154 33.746 -1.592 RESID 140 (V): H 8.839 8.839 8.222 0.617 RESID 141 (S): HA 4.524 4.524 4.618 -0.094 RESID 141 (S): CA 57.841 57.841 58.335 -0.494 RESID 141 (S): CB 64.174 64.174 63.608 0.566 RESID 142 (F): N 123.726 123.726 125.699 -1.973 RESID 142 (F): HA 4.458 4.458 4.706 -0.248 RESID 142 (F): CA 58.673 58.673 57.526 1.147 RESID 142 (F): CB 40.055 40.055 41.472 -1.417 RESID 142 (F): H 7.534 7.534 8.061 -0.527 RESID 143 (H): N 126.548 126.548 117.695 8.853 RESID 143 (H): HA 4.336 4.336 4.371 -0.035 RESID 143 (H): CA 56.837 56.837 56.294 0.543 RESID 143 (H): CB 31.949 31.949 32.706 -0.757 RESID 143 (H): H 8.308 8.308 7.216 1.092 RESID 144 (Q): N 115.094 115.094 115.789 -0.695 RESID 144 (Q): HA 4.433 4.433 4.655 -0.222 RESID 144 (Q): CA 54.210 54.210 53.297 0.913 RESID 144 (Q): CB 32.925 32.925 31.849 1.076 RESID 144 (Q): H 7.203 7.203 7.070 0.133 RESID 145 (C): N 123.088 123.088 118.907 4.181 RESID 145 (C): HA 4.961 4.961 5.128 -0.167 RESID 145 (C): CA 57.978 57.978 56.972 1.006 RESID 145 (C): CB 33.555 33.555 30.234 3.321 RESID 145 (C): H 8.668 8.668 8.327 0.341 RESID 146 (V): N 113.265 113.265 118.638 -5.373 RESID 146 (V): HA 4.238 4.238 4.269 -0.031 RESID 146 (V): CA 64.001 64.001 65.032 -1.031 RESID 146 (V): CB 32.157 32.157 31.642 0.515 RESID 146 (V): H 8.198 8.198 8.437 -0.239 RESID 147 (H): N 120.556 120.556 119.360 1.196 RESID 147 (H): HA 4.604 4.604 4.330 0.274 RESID 147 (H): CA 58.708 58.708 58.564 0.144 RESID 147 (H): CB 32.204 32.204 29.306 2.898 RESID 147 (H): H 7.151 7.151 8.399 -1.248 RESID 148 (C): N 112.110 112.110 112.086 0.024 RESID 148 (C): HA 4.889 4.889 4.720 0.169 RESID 148 (C): CA 57.952 57.952 55.694 2.258 RESID 148 (C): CB 32.956 32.956 30.149 2.807 RESID 148 (C): H 7.413 7.413 7.217 0.196 RESID 149 (G): N 112.797 112.797 108.633 4.164 RESID 149 (G): CA 45.327 45.327 44.301 1.026 RESID 149 (G): H 6.949 6.949 8.286 -1.337 RESID 150 (C): N 127.277 127.277 118.816 8.461 RESID 150 (C): HA 3.932 3.932 4.709 -0.777 RESID 150 (C): CA 61.362 61.362 56.904 4.458 RESID 150 (C): CB 30.632 30.632 29.747 0.885 RESID 150 (C): H 8.240 8.240 7.132 1.108 RESID 151 (R): N 125.476 125.476 126.753 -1.277 RESID 151 (R): HA 4.775 4.775 4.348 0.427 RESID 151 (R): CA 56.164 56.164 55.119 1.045 RESID 151 (R): CB 30.354 30.354 29.387 0.967 RESID 151 (R): H 8.492 8.492 8.657 -0.165 RESID 152 (G): N 117.275 117.275 108.239 9.036 RESID 152 (G): CA 45.523 45.523 45.316 0.207 RESID 152 (G): H 9.812 9.812 7.649 2.163 RESID 153 (C): N 126.187 126.187 118.614 7.573 RESID 153 (C): HA 4.842 4.842 4.832 0.010 RESID 153 (C): CA 57.130 57.130 55.726 1.404 RESID 153 (C): CB 31.368 31.368 28.329 3.039 RESID 153 (C): H 8.930 8.930 8.114 0.816 RESID 154 (A): N 125.869 125.869 126.121 -0.252 RESID 154 (A): HA 4.159 4.159 5.068 -0.909 RESID 154 (A): CA 53.187 53.187 51.296 1.891 RESID 154 (A): CB 18.937 18.937 21.567 -2.630 RESID 154 (A): H 8.616 8.616 8.381 0.235 RESID 155 (S): N 116.724 116.724 116.876 -0.152 RESID 155 (S): HA 4.283 4.283 4.504 -0.221 RESID 155 (S): CA 60.136 60.136 59.890 0.246 RESID 155 (S): CB 63.575 63.575 63.845 -0.270 RESID 155 (S): H 9.358 9.358 8.876 0.482 RESID 156 (T): N 111.893 111.893 115.188 -3.295 RESID 156 (T): HA 4.358 4.358 4.521 -0.163 RESID 156 (T): CA 61.264 61.264 62.332 -1.068 RESID 156 (T): CB 69.999 69.999 68.705 1.294 RESID 156 (T): H 7.638 7.638 7.816 -0.178 N HA C CA CB H RESID 1 (S): 0.725 0.100 ----- 0.311 -0.843 0.396 RESID 2 (P): ----- -0.047 ----- -0.759 -0.119 ----- RESID 3 (R): 3.482 -0.295 ----- 1.141 -1.381 0.763 RESID 4 (I): 3.501 -0.016 ----- -0.901 -0.109 -0.012 RESID 5 (K): 6.032 -0.424 ----- 0.800 -2.304 0.545 RESID 6 (T): 1.459 -0.264 ----- 0.055 0.063 -0.091 RESID 7 (R): 1.160 -0.256 ----- 0.634 -0.756 0.015 RESID 8 (R): 2.308 -0.193 ----- 0.423 0.320 -0.015 RESID 9 (S): 1.359 -0.187 ----- 0.879 -0.859 0.030 RESID 10 (K): 2.251 -0.215 ----- 0.303 -1.400 -0.165 RESID 11 (P): ----- -0.258 ----- 0.402 -1.038 ----- RESID 12 (A): 1.779 -0.370 ----- 0.844 0.284 0.018 RESID 13 (P): ----- -0.263 ----- 0.180 0.479 ----- RESID 14 (D): -0.179 0.107 ----- -0.511 1.102 -0.359 RESID 15 (G): 5.716 ----- ----- -1.381 ----- 0.329 RESID 16 (F): 0.570 -0.125 ----- 1.118 0.583 -0.174 RESID 17 (E): -3.678 -0.082 ----- -0.215 -0.615 1.051 RESID 18 (K): -1.442 0.092 ----- -0.244 0.019 -0.483 RESID 19 (I): -0.419 0.008 ----- 1.148 0.914 -0.459 RESID 20 (K): 1.669 -0.147 ----- 1.369 -0.509 0.181 RESID 21 (P): ----- -0.243 ----- 1.927 -0.941 ----- RESID 22 (T): -0.521 -0.166 ----- 0.079 0.245 -0.957 RESID 23 (L): -0.145 0.542 ----- 0.999 -1.451 0.438 RESID 24 (T): 5.645 0.197 ----- 0.267 0.113 1.674 RESID 25 (D): 1.645 0.096 ----- 1.268 -0.380 0.041 RESID 26 (F): -2.119 0.290 ----- 0.849 0.635 -0.065 RESID 27 (E): 1.613 0.050 ----- 0.363 0.569 0.092 RESID 28 (I): 1.774 -0.044 ----- 2.130 1.382 0.664 RESID 29 (Q): -0.669 0.147 ----- 0.627 1.282 0.704 RESID 30 (L): 1.090 0.053 ----- -0.132 0.480 0.154 RESID 31 (R): 1.711 0.215 ----- -0.843 0.337 -0.271 RESID 32 (D): 0.285 0.111 ----- -0.512 -0.077 0.642 RESID 33 (A): -0.123 0.390 ----- -0.964 0.223 0.665 RESID 34 (Q): -1.823 0.209 ----- -2.083 0.851 -0.711 RESID 35 (K): 3.588 -0.160 ----- 0.408 0.186 -0.350 RESID 36 (D): -0.196 0.265 ----- -1.889 0.555 0.108 RESID 37 (K): 4.804 0.471 ----- -1.896 0.018 0.806 RESID 38 (S): 2.565 0.260 ----- 0.062 1.019 0.614 RESID 39 (S): 1.971 0.006 ----- -0.621 0.249 -0.136 RESID 40 (K): 0.123 -0.181 ----- 1.273 1.079 -0.047 RESID 41 (L): -0.311 -0.164 ----- -0.055 -1.773 -0.071 RESID 42 (A): 2.127 0.364 ----- 0.431 0.848 0.029 RESID 43 (A): 0.620 0.256 ----- 0.265 0.456 -0.304 RESID 44 (K): 1.049 0.493 ----- -0.613 1.277 -0.207 RESID 45 (S): 1.915 -0.045 ----- -0.840 0.070 0.167 RESID 46 (N): 0.619 0.125 ----- -1.825 -0.425 0.080 RESID 47 (E): -0.029 0.440 ----- 0.143 0.128 -0.037 RESID 48 (Q): 0.288 0.228 ----- -0.205 0.582 0.661 RESID 49 (L): 1.005 0.111 ----- 0.150 -0.155 0.295 RESID 50 (W): -0.148 0.123 ----- -0.459 0.849 0.363 RESID 51 (E): 0.749 -0.091 ----- 0.248 0.410 0.460 RESID 52 (I): -1.215 -0.028 ----- 0.307 0.440 0.582 RESID 53 (M): 0.910 0.357 ----- -0.347 0.420 -0.182 RESID 54 (Q): 1.318 0.413 ----- 0.411 -0.769 0.688 RESID 55 (L): 2.947 0.139 ----- 1.162 1.925 0.361 RESID 56 (H): -0.157 -0.037 ----- 0.820 0.933 0.466 RESID 57 (H): 2.138 -0.285 ----- 2.037 -1.462 0.349 RESID 58 (Q): -0.698 0.040 ----- -0.261 0.255 1.109 RESID 59 (R): 1.782 -0.461 ----- 0.656 ----- -0.429 RESID 60 (S): -0.467 0.218 ----- 2.503 0.520 -0.432 RESID 61 (R): 1.750 0.150 ----- -0.911 -1.108 1.016 RESID 62 (Y): 3.336 0.374 ----- -1.005 -0.377 0.259 RESID 63 (I): 0.681 -0.226 ----- 0.055 -0.206 -1.010 RESID 64 (Y): -0.675 0.347 ----- -0.653 1.173 0.038 RESID 65 (T): -0.131 -0.457 ----- -0.536 -0.200 0.137 RESID 66 (L): 1.871 -0.459 ----- 0.471 2.176 0.621 RESID 67 (Y): -4.194 0.284 ----- -0.754 0.983 -0.265 RESID 68 (Y): -2.448 -0.578 ----- 1.639 -0.833 -0.049 RESID 69 (K): -4.842 0.130 ----- -0.617 -1.213 -0.489 RESID 70 (R): -4.172 0.134 ----- -0.701 0.252 0.162 RESID 71 (K): 0.092 0.301 ----- 0.049 -1.165 -1.076 RESID 72 (A): -3.325 -0.004 ----- 0.767 1.824 0.934 RESID 73 (I): -9.668 ----- ----- ----- 1.201 -0.502 RESID 74 (S): 0.373 -0.371 ----- -0.315 0.418 0.381 RESID 75 (K): -3.319 -0.374 ----- -0.546 -0.105 -0.113 RESID 76 (D): -2.406 0.002 ----- -0.348 0.061 -0.358 RESID 77 (L): 0.263 0.053 ----- -0.017 ----- 0.600 RESID 78 (Y): 1.494 -0.204 ----- 2.110 0.579 -0.122 RESID 79 (D): -2.391 0.027 ----- 0.350 -0.510 0.424 RESID 80 (W): 1.405 0.045 ----- 0.330 0.605 -0.541 RESID 81 (L): 0.605 1.334 ----- 0.513 0.255 0.653 RESID 82 (I): -0.089 0.014 ----- -2.288 -1.539 0.287 RESID 83 (K): 5.847 -0.147 ----- 1.487 -0.605 0.160 RESID 84 (E): -2.690 -0.460 ----- 0.813 0.404 0.887 RESID 85 (K): -6.927 -0.199 ----- 0.688 -2.189 0.071 RESID 86 (Y): -1.684 -0.295 ----- 2.061 -0.812 0.647 RESID 87 (A): -3.564 0.171 ----- -1.359 1.388 -0.954 RESID 88 (D): -0.802 -0.346 ----- -0.396 -1.059 -0.675 RESID 89 (K): -1.040 -0.205 ----- -0.238 0.358 -0.308 RESID 90 (L): -0.337 0.010 ----- -1.024 -0.633 -0.069 RESID 91 (L): 2.806 -0.252 ----- -0.882 0.150 -0.375 RESID 92 (I): -1.780 -0.621 ----- -0.167 0.469 -0.390 RESID 93 (A): -5.387 -0.134 ----- -0.308 -0.028 -1.041 RESID 94 (K): -3.392 0.421 ----- -2.099 -0.632 -0.843 RESID 95 (W): 1.875 0.283 ----- -2.818 -0.894 -0.087 RESID 96 (R): -3.287 -0.270 ----- 0.261 0.007 -0.478 RESID 97 (K): 3.751 0.003 ----- 0.527 0.369 0.805 RESID 98 (T): 3.552 -0.288 ----- 2.042 0.384 -0.071 RESID 99 (G): 3.012 ----- ----- 0.097 ----- 0.483 RESID 100 (Y): 1.305 0.027 ----- 1.608 1.566 0.213 RESID 101 (E): -1.573 0.446 ----- 2.656 -0.370 1.277 RESID 102 (K): -4.337 -0.281 ----- -1.244 -1.228 0.174 RESID 103 (L): -4.984 -0.446 ----- 1.546 -0.220 -0.858 RESID 104 (C): 7.866 -0.700 ----- -0.303 3.892 -0.388 RESID 105 (C): 1.789 -0.055 ----- 1.299 2.055 0.068 RESID 106 (L): -5.305 -0.206 ----- -0.412 -1.144 0.294 RESID 107 (R): 3.455 -0.359 ----- 1.871 -0.627 -0.062 RESID 108 (C): 1.227 -0.627 ----- 6.333 3.453 0.076 RESID 109 (I): -5.707 0.203 ----- -0.604 -0.667 -0.407 RESID 110 (Q): 1.078 -0.302 ----- 1.014 -0.138 -1.111 RESID 111 (K): -0.705 -0.122 ----- 0.143 -0.577 -0.065 RESID 112 (N): 4.912 0.398 ----- -1.291 0.600 -0.007 RESID 113 (E): 0.691 -0.351 ----- 2.606 -0.859 0.444 RESID 114 (T): -1.816 -0.317 ----- 2.019 -0.533 0.163 RESID 115 (N): 1.730 0.025 ----- -0.498 -0.179 -0.594 RESID 116 (N): -1.303 -0.263 ----- 1.205 -0.750 0.041 RESID 117 (G): -1.080 ----- ----- 0.851 ----- 0.067 RESID 118 (S): -1.092 -0.109 ----- 0.098 0.493 -0.604 RESID 119 (T): -6.302 -0.195 ----- 0.162 -0.628 0.055 RESID 120 (C): 2.017 -0.508 ----- 3.744 1.448 -0.495 RESID 121 (I): 8.658 0.210 ----- 0.261 0.641 -0.176 RESID 122 (C): 6.383 0.026 ----- -0.128 4.601 1.818 RESID 123 (R): -1.523 -0.172 ----- -5.252 -2.647 0.208 RESID 124 (V): 2.021 -0.010 ----- 0.644 1.658 0.141 RESID 125 (P): ----- -0.280 ----- 0.980 -0.438 ----- RESID 126 (R): 8.111 -0.068 ----- 0.257 -0.186 0.842 RESID 127 (A): -0.854 -0.221 ----- 0.154 0.226 0.974 RESID 128 (Q): -1.313 0.118 ----- 0.017 -0.016 -0.902 RESID 129 (L): 0.199 0.134 ----- -0.022 -0.051 0.041 RESID 130 (E): 0.266 0.081 ----- -0.432 0.035 0.069 RESID 131 (E): 1.670 0.182 ----- -0.224 -0.174 0.162 RESID 132 (E): -0.076 -0.008 ----- 0.132 0.065 0.467 RESID 133 (A): -0.197 -0.008 ----- -0.101 -0.137 0.229 RESID 134 (R): -0.687 0.141 ----- 0.123 0.082 0.319 RESID 135 (K): 0.001 -0.048 ----- 0.522 0.052 0.292 RESID 136 (K): -0.593 -0.029 ----- 1.000 1.013 0.224 RESID 137 (G): -0.386 ----- ----- 0.241 ----- 0.292 RESID 138 (T): -0.008 0.155 ----- -0.975 0.504 -0.049 RESID 139 (Q): -1.563 -0.004 ----- -0.422 -0.294 -0.225 RESID 140 (V): 2.664 -0.634 ----- 2.649 -1.592 0.617 RESID 141 (S): ----- -0.094 ----- -0.494 0.566 ----- RESID 142 (F): -1.973 -0.248 ----- 1.147 -1.417 -0.527 RESID 143 (H): 8.853 -0.035 ----- 0.543 -0.757 1.092 RESID 144 (Q): -0.695 -0.222 ----- 0.913 1.076 0.133 RESID 145 (C): 4.181 -0.167 ----- 1.006 3.321 0.341 RESID 146 (V): -5.373 -0.031 ----- -1.031 0.515 -0.239 RESID 147 (H): 1.196 0.274 ----- 0.144 2.898 -1.248 RESID 148 (C): 0.024 0.169 ----- 2.258 2.807 0.196 RESID 149 (G): 4.164 ----- ----- 1.026 ----- -1.337 RESID 150 (C): 8.461 -0.777 ----- 4.458 0.885 1.108 RESID 151 (R): -1.277 0.427 ----- 1.045 0.967 -0.165 RESID 152 (G): 9.036 ----- ----- 0.207 ----- 2.163 RESID 153 (C): 7.573 0.010 ----- 1.404 3.039 0.816 RESID 154 (A): -0.252 -0.909 ----- 1.891 -2.630 0.235 RESID 155 (S): -0.152 -0.221 ----- 0.246 -0.270 0.482 RESID 156 (T): -3.295 -0.163 ----- -1.068 1.294 -0.178 DATA CS_STAT_INFO N RMS: 3.194 ppm Count: 150 Average Difference: -0.475 +/- 3.169 ppm DATA CS_STAT_INFO HA RMS: 0.328 ppm Count: 163 Average Difference: 0.027 +/- 0.328 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.325 ppm Count: 156 Average Difference: -0.272 +/- 1.301 ppm DATA CS_STAT_INFO CB RMS: 1.172 ppm Count: 148 Average Difference: -0.168 +/- 1.164 ppm DATA CS_STAT_INFO HN RMS: 0.585 ppm Count: 150 Average Difference: -0.099 +/- 0.578 ppm ############################################################################ For conformer 33: Atom Original Corrected SPARTA Difference RESID 0 (G): CA 43.750 43.750 45.875 -2.125 RESID 1 (S): N 117.201 117.201 117.343 -0.142 RESID 1 (S): HA 4.809 4.809 4.563 0.246 RESID 1 (S): CA 56.525 56.525 56.827 -0.301 RESID 1 (S): CB 63.385 63.385 64.321 -0.936 RESID 1 (S): H 8.381 8.381 8.014 0.367 RESID 2 (P): HA 4.468 4.468 4.498 -0.030 RESID 2 (P): CA 63.292 63.292 62.859 0.433 RESID 2 (P): CB 32.174 32.174 32.367 -0.194 RESID 3 (R): N 121.649 121.649 121.255 0.394 RESID 3 (R): HA 4.324 4.324 4.630 -0.306 RESID 3 (R): CA 56.226 56.226 55.751 0.475 RESID 3 (R): CB 30.732 30.732 29.863 0.869 RESID 3 (R): H 8.428 8.428 8.592 -0.164 RESID 4 (I): N 122.500 122.500 123.134 -0.634 RESID 4 (I): HA 4.181 4.181 4.293 -0.112 RESID 4 (I): CA 60.943 60.943 60.980 -0.037 RESID 4 (I): CB 38.751 38.751 38.575 0.176 RESID 4 (I): H 8.165 8.165 8.468 -0.303 RESID 5 (K): N 126.237 126.237 124.418 1.819 RESID 5 (K): HA 4.402 4.402 4.011 0.391 RESID 5 (K): CA 56.422 56.422 57.171 -0.749 RESID 5 (K): CB 33.130 33.130 32.521 0.609 RESID 5 (K): H 8.500 8.500 8.660 -0.160 RESID 6 (T): N 116.495 116.495 112.358 4.137 RESID 6 (T): HA 4.323 4.323 4.598 -0.275 RESID 6 (T): CA 61.918 61.918 61.411 0.507 RESID 6 (T): CB 69.963 69.963 70.045 -0.082 RESID 6 (T): H 8.194 8.194 8.019 0.175 RESID 7 (R): N 124.128 124.128 121.591 2.537 RESID 7 (R): HA 4.396 4.396 4.691 -0.295 RESID 7 (R): CA 56.128 56.128 55.402 0.726 RESID 7 (R): CB 30.953 30.953 32.683 -1.730 RESID 7 (R): H 8.458 8.458 8.575 -0.117 RESID 8 (R): N 123.384 123.384 120.938 2.446 RESID 8 (R): HA 4.424 4.424 4.769 -0.345 RESID 8 (R): CA 56.011 56.011 55.701 0.310 RESID 8 (R): CB 31.058 31.058 31.939 -0.880 RESID 8 (R): H 8.526 8.526 8.600 -0.074 RESID 9 (S): N 118.446 118.446 115.539 2.907 RESID 9 (S): HA 4.473 4.473 4.739 -0.266 RESID 9 (S): CA 58.568 58.568 57.809 0.758 RESID 9 (S): CB 63.986 63.986 63.913 0.073 RESID 9 (S): H 8.450 8.450 8.436 0.014 RESID 10 (K): N 124.117 124.117 123.371 0.746 RESID 10 (K): HA 4.673 4.673 4.942 -0.269 RESID 10 (K): CA 54.412 54.412 53.453 0.959 RESID 10 (K): CB 32.693 32.693 32.457 0.236 RESID 10 (K): H 8.426 8.426 8.714 -0.288 RESID 11 (P): HA 4.360 4.360 4.606 -0.246 RESID 11 (P): CA 62.861 62.861 62.489 0.372 RESID 11 (P): CB 32.106 32.106 32.568 -0.462 RESID 12 (A): N 124.420 124.420 122.340 2.080 RESID 12 (A): HA 2.889 2.889 2.314 0.575 RESID 12 (A): CA 49.735 49.735 48.948 0.787 RESID 12 (A): CB 18.066 18.066 17.338 0.728 RESID 12 (A): H 7.890 7.890 7.987 -0.097 RESID 13 (P): HA 4.207 4.207 4.165 0.042 RESID 13 (P): CA 62.111 62.111 62.342 -0.231 RESID 13 (P): CB 32.582 32.582 30.289 2.293 RESID 14 (D): N 119.535 119.535 122.674 -3.139 RESID 14 (D): HA 4.379 4.379 4.220 0.159 RESID 14 (D): CA 56.427 56.427 55.326 1.101 RESID 14 (D): CB 41.177 41.177 40.527 0.650 RESID 14 (D): H 8.206 8.206 8.209 -0.003 RESID 15 (G): N 113.273 113.273 108.550 4.723 RESID 15 (G): CA 45.146 45.146 45.327 -0.181 RESID 15 (G): H 8.723 8.723 8.239 0.484 RESID 16 (F): N 123.113 123.113 122.731 0.382 RESID 16 (F): HA 4.125 4.125 4.432 -0.307 RESID 16 (F): CA 60.715 60.715 59.202 1.513 RESID 16 (F): CB 39.639 39.639 39.022 0.617 RESID 16 (F): H 8.127 8.127 8.040 0.087 RESID 17 (E): N 115.695 115.695 119.053 -3.358 RESID 17 (E): HA 3.768 3.768 3.807 -0.039 RESID 17 (E): CA 59.234 59.234 59.833 -0.599 RESID 17 (E): CB 28.495 28.495 29.108 -0.613 RESID 17 (E): H 9.088 9.088 8.737 0.351 RESID 18 (K): N 115.887 115.887 117.131 -1.244 RESID 18 (K): HA 4.165 4.165 4.085 0.080 RESID 18 (K): CA 58.249 58.249 58.563 -0.314 RESID 18 (K): CB 32.725 32.725 32.849 -0.124 RESID 18 (K): H 7.285 7.285 7.844 -0.559 RESID 19 (I): N 110.277 110.277 109.655 0.622 RESID 19 (I): HA 4.722 4.722 4.756 -0.034 RESID 19 (I): CA 61.093 61.093 59.573 1.520 RESID 19 (I): CB 39.139 39.139 38.388 0.751 RESID 19 (I): H 7.031 7.031 7.545 -0.514 RESID 20 (K): N 124.540 124.540 122.634 1.906 RESID 20 (K): HA 3.603 3.603 3.479 0.124 RESID 20 (K): CA 60.917 60.917 59.541 1.376 RESID 20 (K): CB 30.210 30.210 30.315 -0.105 RESID 20 (K): H 7.666 7.666 7.380 0.286 RESID 21 (P): HA 4.292 4.292 4.591 -0.299 RESID 21 (P): CA 66.990 66.990 65.118 1.871 RESID 21 (P): CB 30.779 30.779 31.502 -0.723 RESID 22 (T): N 114.917 114.917 115.484 -0.567 RESID 22 (T): HA 3.866 3.866 4.082 -0.216 RESID 22 (T): CA 66.575 66.575 66.540 0.035 RESID 22 (T): CB 68.731 68.731 68.137 0.594 RESID 22 (T): H 7.331 7.331 8.406 -1.075 RESID 23 (L): N 120.152 120.152 119.592 0.560 RESID 23 (L): HA 4.397 4.397 3.878 0.519 RESID 23 (L): CA 58.740 58.740 58.673 0.067 RESID 23 (L): CB 40.489 40.489 41.603 -1.114 RESID 23 (L): H 7.991 7.991 7.719 0.272 RESID 24 (T): N 119.365 119.365 112.469 6.896 RESID 24 (T): HA 4.095 4.095 3.933 0.162 RESID 24 (T): CA 66.834 66.834 66.644 0.190 RESID 24 (T): CB 68.614 68.614 67.939 0.675 RESID 24 (T): H 9.175 9.175 7.511 1.664 RESID 25 (D): N 122.865 122.865 120.837 2.028 RESID 25 (D): HA 4.483 4.483 4.406 0.077 RESID 25 (D): CA 58.158 58.158 56.988 1.170 RESID 25 (D): CB 40.329 40.329 40.671 -0.342 RESID 25 (D): H 7.714 7.714 7.645 0.069 RESID 26 (F): N 116.182 116.182 118.744 -2.562 RESID 26 (F): HA 4.457 4.457 4.129 0.328 RESID 26 (F): CA 62.531 62.531 61.468 1.063 RESID 26 (F): CB 39.468 39.468 38.610 0.858 RESID 26 (F): H 7.816 7.816 7.889 -0.073 RESID 27 (E): N 120.107 120.107 118.327 1.780 RESID 27 (E): HA 4.113 4.113 4.063 0.050 RESID 27 (E): CA 59.852 59.852 59.597 0.255 RESID 27 (E): CB 29.692 29.692 29.067 0.625 RESID 27 (E): H 8.068 8.068 8.043 0.025 RESID 28 (I): N 121.494 121.494 119.317 2.177 RESID 28 (I): HA 3.718 3.718 3.760 -0.042 RESID 28 (I): CA 65.002 65.002 63.600 1.402 RESID 28 (I): CB 38.023 38.023 36.815 1.208 RESID 28 (I): H 8.531 8.531 7.842 0.689 RESID 29 (Q): N 118.941 118.941 120.121 -1.180 RESID 29 (Q): HA 4.180 4.180 4.004 0.176 RESID 29 (Q): CA 59.507 59.507 59.407 0.100 RESID 29 (Q): CB 29.783 29.783 28.416 1.367 RESID 29 (Q): H 8.117 8.117 7.624 0.493 RESID 30 (L): N 121.724 121.724 120.268 1.456 RESID 30 (L): HA 4.032 4.032 3.963 0.069 RESID 30 (L): CA 58.333 58.333 58.379 -0.046 RESID 30 (L): CB 42.339 42.339 41.931 0.408 RESID 30 (L): H 8.677 8.677 8.298 0.379 RESID 31 (R): N 120.629 120.629 119.636 0.993 RESID 31 (R): HA 4.105 4.105 3.882 0.223 RESID 31 (R): CA 59.340 59.340 60.547 -1.207 RESID 31 (R): CB 30.044 30.044 29.906 0.138 RESID 31 (R): H 8.227 8.227 8.479 -0.252 RESID 32 (D): N 120.233 120.233 119.797 0.436 RESID 32 (D): HA 4.484 4.484 4.368 0.116 RESID 32 (D): CA 57.199 57.199 57.639 -0.440 RESID 32 (D): CB 40.202 40.202 40.194 0.008 RESID 32 (D): H 8.407 8.407 7.867 0.540 RESID 33 (A): N 121.939 121.939 122.478 -0.539 RESID 33 (A): HA 4.321 4.321 3.919 0.402 RESID 33 (A): CA 54.207 54.207 55.188 -0.981 RESID 33 (A): CB 18.738 18.738 18.439 0.300 RESID 33 (A): H 8.057 8.057 7.621 0.436 RESID 34 (Q): N 114.736 114.736 117.721 -2.985 RESID 34 (Q): HA 4.248 4.248 4.062 0.186 RESID 34 (Q): CA 56.567 56.567 58.932 -2.365 RESID 34 (Q): CB 29.743 29.743 28.628 1.115 RESID 34 (Q): H 7.746 7.746 8.531 -0.785 RESID 35 (K): N 120.534 120.534 118.351 2.183 RESID 35 (K): HA 4.232 4.232 4.255 -0.023 RESID 35 (K): CA 57.427 57.427 57.668 -0.241 RESID 35 (K): CB 32.887 32.887 32.651 0.236 RESID 35 (K): H 7.570 7.570 8.081 -0.511 RESID 36 (D): N 120.943 120.943 120.136 0.807 RESID 36 (D): HA 4.595 4.595 4.409 0.186 RESID 36 (D): CA 54.983 54.983 56.525 -1.542 RESID 36 (D): CB 41.129 41.129 40.923 0.206 RESID 36 (D): H 8.375 8.375 8.309 0.066 RESID 37 (K): N 122.598 122.598 117.524 5.074 RESID 37 (K): HA 4.365 4.365 4.096 0.269 RESID 37 (K): CA 56.725 56.725 57.708 -0.983 RESID 37 (K): CB 32.823 32.823 33.063 -0.240 RESID 37 (K): H 8.446 8.446 7.919 0.527 RESID 38 (S): N 115.849 115.849 112.624 3.225 RESID 38 (S): HA 4.423 4.423 4.175 0.248 RESID 38 (S): CA 59.193 59.193 59.027 0.166 RESID 38 (S): CB 63.744 63.744 63.146 0.598 RESID 38 (S): H 8.392 8.392 8.077 0.315 RESID 39 (S): N 117.258 117.258 115.339 1.919 RESID 39 (S): HA 4.445 4.445 4.669 -0.224 RESID 39 (S): CA 58.933 58.933 57.546 1.387 RESID 39 (S): CB 63.711 63.711 64.417 -0.706 RESID 39 (S): H 8.283 8.283 8.143 0.140 RESID 40 (K): N 122.427 122.427 121.188 1.239 RESID 40 (K): HA 4.321 4.321 4.067 0.254 RESID 40 (K): CA 56.847 56.847 57.040 -0.193 RESID 40 (K): CB 32.764 32.764 31.922 0.842 RESID 40 (K): H 8.263 8.263 8.506 -0.243 RESID 41 (L): N 121.281 121.281 121.069 0.212 RESID 41 (L): HA 4.308 4.308 4.472 -0.164 RESID 41 (L): CA 55.335 55.335 54.228 1.107 RESID 41 (L): CB 42.212 42.212 42.712 -0.500 RESID 41 (L): H 8.068 8.068 8.063 0.005 RESID 42 (A): N 123.964 123.964 125.713 -1.749 RESID 42 (A): HA 4.274 4.274 4.142 0.132 RESID 42 (A): CA 52.851 52.851 52.813 0.038 RESID 42 (A): CB 19.135 19.135 18.478 0.657 RESID 42 (A): H 8.111 8.111 8.277 -0.166 RESID 43 (A): N 122.146 122.146 126.944 -4.798 RESID 43 (A): HA 4.297 4.297 4.418 -0.121 RESID 43 (A): CA 52.727 52.727 51.733 0.994 RESID 43 (A): CB 19.318 19.318 20.329 -1.012 RESID 43 (A): H 8.101 8.101 8.247 -0.146 RESID 44 (K): N 119.454 119.454 121.163 -1.709 RESID 44 (K): HA 4.349 4.349 4.070 0.279 RESID 44 (K): CA 56.267 56.267 57.451 -1.184 RESID 44 (K): CB 32.825 32.825 31.378 1.447 RESID 44 (K): H 8.198 8.198 8.416 -0.218 RESID 45 (S): N 116.660 116.660 119.152 -2.492 RESID 45 (S): HA 4.368 4.368 4.347 0.021 RESID 45 (S): CA 58.477 58.477 60.184 -1.707 RESID 45 (S): CB 64.063 64.063 64.069 -0.006 RESID 45 (S): H 8.251 8.251 8.267 -0.016 RESID 46 (N): N 120.516 120.516 119.828 0.688 RESID 46 (N): HA 4.361 4.361 3.997 0.364 RESID 46 (N): CA 54.657 54.657 56.168 -1.511 RESID 46 (N): CB 37.649 37.649 37.825 -0.176 RESID 46 (N): H 8.498 8.498 8.655 -0.157 RESID 47 (E): N 117.964 117.964 117.757 0.207 RESID 47 (E): HA 3.350 3.350 3.382 -0.032 RESID 47 (E): CA 59.213 59.213 59.492 -0.279 RESID 47 (E): CB 28.998 28.998 28.838 0.160 RESID 47 (E): H 8.016 8.016 8.105 -0.089 RESID 48 (Q): N 119.468 119.468 119.526 -0.058 RESID 48 (Q): HA 4.250 4.250 4.093 0.157 RESID 48 (Q): CA 58.529 58.529 58.080 0.449 RESID 48 (Q): CB 28.902 28.902 28.185 0.717 RESID 48 (Q): H 7.892 7.892 7.603 0.289 RESID 49 (L): N 120.145 120.145 120.317 -0.172 RESID 49 (L): HA 4.232 4.232 3.965 0.267 RESID 49 (L): CA 57.479 57.479 57.673 -0.194 RESID 49 (L): CB 41.391 41.391 41.725 -0.334 RESID 49 (L): H 7.699 7.699 8.488 -0.789 RESID 50 (W): N 119.596 119.596 117.857 1.739 RESID 50 (W): HA 4.520 4.520 4.489 0.031 RESID 50 (W): CA 58.353 58.353 57.301 1.052 RESID 50 (W): CB 28.880 28.880 28.089 0.791 RESID 50 (W): H 8.385 8.385 8.101 0.284 RESID 51 (E): N 119.362 119.362 119.318 0.044 RESID 51 (E): HA 4.145 4.145 4.118 0.027 RESID 51 (E): CA 60.035 60.035 59.325 0.710 RESID 51 (E): CB 29.675 29.675 29.325 0.350 RESID 51 (E): H 8.223 8.223 7.777 0.446 RESID 52 (I): N 119.018 119.018 119.351 -0.333 RESID 52 (I): HA 3.673 3.673 3.704 -0.031 RESID 52 (I): CA 65.511 65.511 65.112 0.398 RESID 52 (I): CB 38.532 38.532 38.194 0.338 RESID 52 (I): H 7.801 7.801 7.645 0.156 RESID 53 (M): N 118.133 118.133 117.217 0.916 RESID 53 (M): HA 4.452 4.452 4.097 0.355 RESID 53 (M): CA 58.216 58.216 58.655 -0.439 RESID 53 (M): CB 31.838 31.838 31.624 0.214 RESID 53 (M): H 8.411 8.411 7.728 0.683 RESID 54 (Q): N 120.855 120.855 119.092 1.763 RESID 54 (Q): HA 4.333 4.333 4.035 0.298 RESID 54 (Q): CA 59.004 59.004 58.699 0.305 RESID 54 (Q): CB 27.824 27.824 28.416 -0.592 RESID 54 (Q): H 8.860 8.860 8.099 0.761 RESID 55 (L): N 122.788 122.788 119.216 3.572 RESID 55 (L): HA 4.302 4.302 4.235 0.067 RESID 55 (L): CA 58.685 58.685 57.222 1.463 RESID 55 (L): CB 42.695 42.695 40.783 1.912 RESID 55 (L): H 8.298 8.298 7.986 0.312 RESID 56 (H): N 118.426 118.426 118.415 0.011 RESID 56 (H): HA 4.317 4.317 4.269 0.048 RESID 56 (H): CA 60.732 60.732 60.477 0.255 RESID 56 (H): CB 30.530 30.530 29.880 0.650 RESID 56 (H): H 8.416 8.416 7.930 0.486 RESID 57 (H): N 121.197 121.197 119.661 1.536 RESID 57 (H): HA 4.318 4.318 4.698 -0.380 RESID 57 (H): CA 60.739 60.739 58.833 1.906 RESID 57 (H): CB 28.726 28.726 30.329 -1.603 RESID 57 (H): H 8.608 8.608 8.158 0.450 RESID 58 (Q): N 118.739 118.739 119.039 -0.300 RESID 58 (Q): HA 4.202 4.202 4.127 0.075 RESID 58 (Q): CA 59.507 59.507 59.806 -0.299 RESID 58 (Q): CB 29.111 29.111 28.862 0.249 RESID 58 (Q): H 9.206 9.206 8.160 1.046 RESID 59 (R): N 122.498 122.498 120.258 2.240 RESID 59 (R): HA 3.437 3.437 3.774 -0.337 RESID 59 (R): CA 60.361 60.361 59.871 0.490 RESID 59 (R): H 8.623 8.623 8.820 -0.197 RESID 60 (S): N 114.930 114.930 115.318 -0.388 RESID 60 (S): HA 4.515 4.515 4.264 0.251 RESID 60 (S): CA 64.832 64.832 61.579 3.253 RESID 60 (S): CB 63.583 63.583 63.138 0.445 RESID 60 (S): H 7.993 7.993 8.428 -0.435 RESID 61 (R): N 124.417 124.417 122.637 1.780 RESID 61 (R): HA 4.204 4.204 4.086 0.118 RESID 61 (R): CA 58.852 58.852 59.655 -0.803 RESID 61 (R): CB 29.077 29.077 30.246 -1.169 RESID 61 (R): H 9.569 9.569 8.759 0.810 RESID 62 (Y): N 124.484 124.484 121.227 3.257 RESID 62 (Y): HA 4.676 4.676 4.296 0.380 RESID 62 (Y): CA 61.006 61.006 62.001 -0.995 RESID 62 (Y): CB 38.392 38.392 38.681 -0.289 RESID 62 (Y): H 8.622 8.622 8.272 0.350 RESID 63 (I): N 119.789 119.789 119.052 0.737 RESID 63 (I): HA 3.492 3.492 3.762 -0.270 RESID 63 (I): CA 65.693 65.693 65.644 0.049 RESID 63 (I): CB 38.023 38.023 38.245 -0.222 RESID 63 (I): H 7.588 7.588 8.247 -0.659 RESID 64 (Y): N 120.485 120.485 121.202 -0.717 RESID 64 (Y): HA 4.577 4.577 4.287 0.290 RESID 64 (Y): CA 61.759 61.759 62.630 -0.871 RESID 64 (Y): CB 39.772 39.772 38.693 1.079 RESID 64 (Y): H 9.166 9.166 9.247 -0.081 RESID 65 (T): N 117.072 117.072 116.824 0.248 RESID 65 (T): HA 3.562 3.562 4.090 -0.528 RESID 65 (T): CA 67.016 67.016 67.416 -0.400 RESID 65 (T): CB 68.711 68.711 68.773 -0.062 RESID 65 (T): H 8.987 8.987 8.944 0.043 RESID 66 (L): N 122.107 122.107 120.378 1.729 RESID 66 (L): HA 3.782 3.782 4.285 -0.503 RESID 66 (L): CA 58.476 58.476 58.040 0.436 RESID 66 (L): CB 43.183 43.183 40.939 2.244 RESID 66 (L): H 8.286 8.286 7.686 0.600 RESID 67 (Y): N 115.264 115.264 119.595 -4.331 RESID 67 (Y): HA 4.344 4.344 4.036 0.308 RESID 67 (Y): CA 60.830 60.830 61.479 -0.649 RESID 67 (Y): CB 40.376 40.376 39.409 0.967 RESID 67 (Y): H 7.983 7.983 8.327 -0.344 RESID 68 (Y): N 113.945 113.945 116.628 -2.683 RESID 68 (Y): HA 3.699 3.699 4.165 -0.466 RESID 68 (Y): CA 62.030 62.030 60.284 1.746 RESID 68 (Y): CB 38.046 38.046 38.728 -0.682 RESID 68 (Y): H 8.297 8.297 8.227 0.070 RESID 69 (K): N 114.346 114.346 118.739 -4.393 RESID 69 (K): HA 4.564 4.564 4.562 0.002 RESID 69 (K): CA 56.821 56.821 56.766 0.055 RESID 69 (K): CB 31.980 31.980 33.642 -1.662 RESID 69 (K): H 7.084 7.084 7.523 -0.439 RESID 70 (R): N 114.676 114.676 119.026 -4.350 RESID 70 (R): HA 4.251 4.251 4.134 0.117 RESID 70 (R): CA 56.314 56.314 57.065 -0.751 RESID 70 (R): CB 31.128 31.128 30.543 0.585 RESID 70 (R): H 8.178 8.178 8.212 -0.034 RESID 71 (K): N 115.371 115.371 115.760 -0.389 RESID 71 (K): HA 4.036 4.036 3.778 0.258 RESID 71 (K): CA 57.121 57.121 57.267 -0.146 RESID 71 (K): CB 28.897 28.897 30.286 -1.389 RESID 71 (K): H 6.843 6.843 7.831 -0.988 RESID 72 (A): N 117.701 117.701 120.982 -3.281 RESID 72 (A): HA 4.395 4.395 4.440 -0.045 RESID 72 (A): CA 52.597 52.597 51.887 0.710 RESID 72 (A): CB 21.560 21.560 19.828 1.732 RESID 72 (A): H 8.560 8.560 7.638 0.922 RESID 73 (I): N 107.605 107.605 117.257 -9.652 RESID 73 (I): CB 42.724 42.724 41.251 1.473 RESID 73 (I): H 7.074 7.074 7.501 -0.427 RESID 74 (S): N 118.425 118.425 118.237 0.188 RESID 74 (S): HA 4.484 4.484 4.894 -0.409 RESID 74 (S): CA 57.082 57.082 57.418 -0.336 RESID 74 (S): CB 65.396 65.396 64.965 0.432 RESID 74 (S): H 8.797 8.797 8.412 0.385 RESID 75 (K): N 121.891 121.891 125.507 -3.616 RESID 75 (K): HA 3.851 3.851 4.191 -0.340 RESID 75 (K): CA 59.624 59.624 59.985 -0.361 RESID 75 (K): CB 32.368 32.368 32.557 -0.189 RESID 75 (K): H 9.024 9.024 9.114 -0.090 RESID 76 (D): N 115.908 115.908 118.795 -2.887 RESID 76 (D): HA 4.423 4.423 4.393 0.030 RESID 76 (D): CA 57.362 57.362 57.910 -0.548 RESID 76 (D): CB 40.391 40.391 40.278 0.113 RESID 76 (D): H 8.161 8.161 8.475 -0.314 RESID 77 (L): N 121.705 121.705 121.091 0.614 RESID 77 (L): HA 4.180 4.180 4.149 0.031 RESID 77 (L): CA 57.818 57.818 57.851 -0.033 RESID 77 (L): H 8.345 8.345 7.685 0.660 RESID 78 (Y): N 121.511 121.511 119.952 1.559 RESID 78 (Y): HA 3.789 3.789 3.928 -0.139 RESID 78 (Y): CA 62.857 62.857 60.755 2.103 RESID 78 (Y): CB 38.369 38.369 37.668 0.701 RESID 78 (Y): H 8.598 8.598 8.497 0.101 RESID 79 (D): N 117.189 117.189 119.539 -2.350 RESID 79 (D): HA 4.066 4.066 4.030 0.036 RESID 79 (D): CA 57.219 57.219 57.178 0.041 RESID 79 (D): CB 40.003 40.003 40.714 -0.711 RESID 79 (D): H 9.106 9.106 8.542 0.564 RESID 80 (W): N 123.400 123.400 122.741 0.659 RESID 80 (W): HA 4.160 4.160 4.127 0.033 RESID 80 (W): CA 62.368 62.368 61.863 0.505 RESID 80 (W): CB 29.969 29.969 29.294 0.675 RESID 80 (W): H 7.931 7.931 8.457 -0.526 RESID 81 (L): N 119.674 119.674 119.043 0.631 RESID 81 (L): HA 3.971 3.971 2.558 1.413 RESID 81 (L): CA 58.294 58.294 57.508 0.785 RESID 81 (L): CB 41.818 41.818 41.575 0.243 RESID 81 (L): H 8.814 8.814 8.282 0.532 RESID 82 (I): N 118.746 118.746 117.269 1.477 RESID 82 (I): HA 3.861 3.861 3.838 0.023 RESID 82 (I): CA 62.734 62.734 63.087 -0.353 RESID 82 (I): CB 36.236 36.236 36.628 -0.392 RESID 82 (I): H 7.886 7.886 7.428 0.458 RESID 83 (K): N 124.819 124.819 118.839 5.980 RESID 83 (K): HA 3.911 3.911 4.114 -0.203 RESID 83 (K): CA 59.643 59.643 58.021 1.622 RESID 83 (K): CB 32.027 32.027 32.725 -0.698 RESID 83 (K): H 8.224 8.224 7.747 0.477 RESID 84 (E): N 115.404 115.404 118.091 -2.687 RESID 84 (E): HA 3.841 3.841 4.326 -0.485 RESID 84 (E): CA 55.582 55.582 54.606 0.976 RESID 84 (E): CB 29.459 29.459 28.760 0.699 RESID 84 (E): H 8.138 8.138 7.283 0.855 RESID 85 (K): N 111.563 111.563 118.651 -7.088 RESID 85 (K): HA 3.820 3.820 3.985 -0.165 RESID 85 (K): CA 57.890 57.890 57.117 0.773 RESID 85 (K): CB 28.005 28.005 30.980 -2.975 RESID 85 (K): H 7.719 7.719 7.850 -0.131 RESID 86 (Y): N 116.916 116.916 119.894 -2.978 RESID 86 (Y): HA 4.137 4.137 4.419 -0.282 RESID 86 (Y): CA 61.228 61.228 58.972 2.256 RESID 86 (Y): CB 39.535 39.535 41.059 -1.524 RESID 86 (Y): H 8.521 8.521 7.961 0.560 RESID 87 (A): N 113.715 113.715 119.115 -5.400 RESID 87 (A): HA 4.738 4.738 4.393 0.345 RESID 87 (A): CA 49.121 49.121 50.464 -1.343 RESID 87 (A): CB 23.295 23.295 21.722 1.573 RESID 87 (A): H 6.959 6.959 7.658 -0.699 RESID 88 (D): N 119.344 119.344 120.777 -1.433 RESID 88 (D): HA 4.544 4.544 4.914 -0.370 RESID 88 (D): CA 52.714 52.714 52.768 -0.054 RESID 88 (D): CB 41.845 41.845 42.752 -0.907 RESID 88 (D): H 7.870 7.870 8.662 -0.792 RESID 89 (K): N 125.312 125.312 126.288 -0.976 RESID 89 (K): HA 3.834 3.834 4.089 -0.255 RESID 89 (K): CA 59.409 59.409 59.096 0.313 RESID 89 (K): CB 32.848 32.848 32.244 0.604 RESID 89 (K): H 8.467 8.467 8.795 -0.328 RESID 90 (L): N 119.899 119.899 120.822 -0.923 RESID 90 (L): HA 4.023 4.023 4.029 -0.006 RESID 90 (L): CA 57.049 57.049 57.957 -0.908 RESID 90 (L): CB 41.099 41.099 41.684 -0.585 RESID 90 (L): H 8.076 8.076 7.980 0.096 RESID 91 (L): N 123.148 123.148 120.568 2.580 RESID 91 (L): HA 3.498 3.498 3.766 -0.268 RESID 91 (L): CA 56.971 56.971 57.910 -0.939 RESID 91 (L): CB 41.823 41.823 41.730 0.093 RESID 91 (L): H 7.120 7.120 8.143 -1.023 RESID 92 (I): N 116.780 116.780 118.985 -2.205 RESID 92 (I): HA 3.265 3.265 3.836 -0.571 RESID 92 (I): CA 65.178 65.178 65.533 -0.355 RESID 92 (I): CB 38.209 38.209 37.639 0.570 RESID 92 (I): H 7.384 7.384 7.764 -0.380 RESID 93 (A): N 117.061 117.061 122.697 -5.636 RESID 93 (A): HA 3.930 3.930 4.049 -0.119 RESID 93 (A): CA 54.839 54.839 55.582 -0.743 RESID 93 (A): CB 18.125 18.125 18.087 0.038 RESID 93 (A): H 7.437 7.437 8.609 -1.172 RESID 94 (K): N 116.036 116.036 118.839 -2.803 RESID 94 (K): HA 3.803 3.803 3.916 -0.113 RESID 94 (K): CA 56.945 56.945 59.837 -2.892 RESID 94 (K): CB 31.047 31.047 31.881 -0.834 RESID 94 (K): H 7.012 7.012 7.580 -0.568 RESID 95 (W): N 118.700 118.700 117.542 1.158 RESID 95 (W): HA 4.814 4.814 4.538 0.276 RESID 95 (W): CA 57.136 57.136 59.339 -2.203 RESID 95 (W): CB 28.171 28.171 28.983 -0.812 RESID 95 (W): H 7.611 7.611 7.613 -0.002 RESID 96 (R): N 113.031 113.031 116.277 -3.246 RESID 96 (R): HA 4.233 4.233 4.257 -0.024 RESID 96 (R): CA 56.234 56.234 58.115 -1.881 RESID 96 (R): CB 30.245 30.245 30.710 -0.465 RESID 96 (R): H 7.066 7.066 7.629 -0.563 RESID 97 (K): N 123.252 123.252 119.284 3.968 RESID 97 (K): HA 4.634 4.634 4.274 0.360 RESID 97 (K): CA 54.937 54.937 57.010 -2.073 RESID 97 (K): CB 34.166 34.166 32.807 1.359 RESID 97 (K): H 8.467 8.467 8.172 0.295 RESID 98 (T): N 119.993 119.993 114.365 5.628 RESID 98 (T): HA 4.224 4.224 4.506 -0.282 RESID 98 (T): CA 64.670 64.670 61.844 2.826 RESID 98 (T): CB 69.200 69.200 69.756 -0.556 RESID 98 (T): H 8.329 8.329 8.079 0.250 RESID 99 (G): N 116.645 116.645 111.997 4.648 RESID 99 (G): CA 45.047 45.047 44.960 0.087 RESID 99 (G): H 9.273 9.273 8.748 0.525 RESID 100 (Y): N 120.784 120.784 121.910 -1.126 RESID 100 (Y): HA 4.704 4.704 4.691 0.013 RESID 100 (Y): CA 57.697 57.697 55.680 2.017 RESID 100 (Y): CB 39.413 39.413 35.920 3.493 RESID 100 (Y): H 8.457 8.457 8.162 0.295 RESID 101 (E): N 119.482 119.482 121.928 -2.446 RESID 101 (E): HA 4.601 4.601 4.254 0.347 RESID 101 (E): CA 61.207 61.207 58.490 2.717 RESID 101 (E): CB 29.648 29.648 30.220 -0.571 RESID 101 (E): H 9.836 9.836 7.975 1.861 RESID 102 (K): N 115.179 115.179 119.846 -4.667 RESID 102 (K): HA 4.295 4.295 4.577 -0.282 RESID 102 (K): CA 54.207 54.207 55.064 -0.857 RESID 102 (K): CB 32.489 32.489 32.341 0.148 RESID 102 (K): H 8.291 8.291 8.003 0.288 RESID 103 (L): N 119.637 119.637 123.385 -3.748 RESID 103 (L): HA 4.385 4.385 4.866 -0.481 RESID 103 (L): CA 56.549 56.549 54.356 2.193 RESID 103 (L): CB 43.864 43.864 44.229 -0.365 RESID 103 (L): H 7.642 7.642 8.534 -0.892 RESID 104 (C): N 129.651 129.651 120.874 8.777 RESID 104 (C): HA 4.498 4.498 5.128 -0.630 RESID 104 (C): CA 58.076 58.076 58.265 -0.189 RESID 104 (C): CB 32.301 32.301 27.910 4.391 RESID 104 (C): H 8.638 8.638 9.045 -0.407 RESID 105 (C): N 120.206 120.206 117.931 2.275 RESID 105 (C): HA 4.806 4.806 4.702 0.104 RESID 105 (C): CA 58.271 58.271 57.020 1.251 RESID 105 (C): CB 32.062 32.062 29.847 2.215 RESID 105 (C): H 8.158 8.158 7.964 0.194 RESID 106 (L): N 115.513 115.513 120.700 -5.187 RESID 106 (L): HA 4.054 4.054 4.202 -0.148 RESID 106 (L): CA 56.110 56.110 56.478 -0.368 RESID 106 (L): CB 41.227 41.227 42.291 -1.064 RESID 106 (L): H 8.466 8.466 8.083 0.383 RESID 107 (R): N 122.711 122.711 118.358 4.353 RESID 107 (R): HA 3.993 3.993 4.279 -0.286 RESID 107 (R): CA 58.311 58.311 56.312 1.999 RESID 107 (R): CB 28.965 28.965 29.369 -0.404 RESID 107 (R): H 8.131 8.131 8.052 0.079 RESID 108 (C): N 119.055 119.055 118.579 0.476 RESID 108 (C): HA 4.101 4.101 4.762 -0.661 RESID 108 (C): CA 63.936 63.936 58.041 5.895 RESID 108 (C): CB 30.934 30.934 27.083 3.851 RESID 108 (C): H 8.010 8.010 8.254 -0.244 RESID 109 (I): N 107.315 107.315 113.881 -6.566 RESID 109 (I): HA 4.684 4.684 4.432 0.252 RESID 109 (I): CA 60.483 60.483 60.949 -0.466 RESID 109 (I): CB 38.320 38.320 39.067 -0.747 RESID 109 (I): H 7.105 7.105 7.548 -0.443 RESID 110 (Q): N 122.468 122.468 122.686 -0.218 RESID 110 (Q): HA 4.268 4.268 4.147 0.121 RESID 110 (Q): CA 55.981 55.981 56.936 -0.955 RESID 110 (Q): CB 29.656 29.656 26.765 2.891 RESID 110 (Q): H 7.156 7.156 8.320 -1.164 RESID 111 (K): N 124.650 124.650 121.140 3.510 RESID 111 (K): HA 4.246 4.246 4.546 -0.300 RESID 111 (K): CA 56.546 56.546 55.307 1.239 RESID 111 (K): CB 32.846 32.846 35.206 -2.360 RESID 111 (K): H 8.522 8.522 8.303 0.219 RESID 112 (N): N 120.972 120.972 119.659 1.313 RESID 112 (N): HA 4.778 4.778 4.656 0.122 RESID 112 (N): CA 52.902 52.902 54.433 -1.531 RESID 112 (N): CB 39.328 39.328 39.492 -0.164 RESID 112 (N): H 8.360 8.360 8.736 -0.376 RESID 113 (E): N 121.710 121.710 118.595 3.115 RESID 113 (E): HA 4.248 4.248 4.412 -0.164 RESID 113 (E): CA 58.611 58.611 56.797 1.814 RESID 113 (E): CB 29.590 29.590 30.901 -1.311 RESID 113 (E): H 9.023 9.023 8.161 0.862 RESID 114 (T): N 112.186 112.186 112.560 -0.374 RESID 114 (T): HA 4.321 4.321 4.584 -0.263 RESID 114 (T): CA 63.161 63.161 61.826 1.335 RESID 114 (T): CB 69.481 69.481 69.102 0.379 RESID 114 (T): H 8.112 8.112 8.242 -0.130 RESID 115 (N): N 119.112 119.112 121.911 -2.799 RESID 115 (N): HA 4.829 4.829 4.731 0.097 RESID 115 (N): CA 53.110 53.110 53.201 -0.091 RESID 115 (N): CB 38.659 38.659 39.775 -1.116 RESID 115 (N): H 8.047 8.047 8.509 -0.462 RESID 116 (N): N 117.175 117.175 118.295 -1.120 RESID 116 (N): HA 4.615 4.615 4.535 0.080 RESID 116 (N): CA 53.965 53.965 53.832 0.133 RESID 116 (N): CB 38.173 38.173 37.619 0.554 RESID 116 (N): H 8.364 8.364 8.331 0.033 RESID 117 (G): N 107.294 107.294 108.065 -0.771 RESID 117 (G): CA 45.882 45.882 45.978 -0.096 RESID 117 (G): H 8.264 8.264 8.405 -0.141 RESID 118 (S): N 115.475 115.475 118.933 -3.458 RESID 118 (S): HA 4.586 4.586 4.842 -0.256 RESID 118 (S): CA 57.974 57.974 57.748 0.226 RESID 118 (S): CB 64.479 64.479 63.458 1.021 RESID 118 (S): H 7.905 7.905 8.355 -0.450 RESID 119 (T): N 111.360 111.360 118.141 -6.781 RESID 119 (T): HA 4.450 4.450 4.564 -0.114 RESID 119 (T): CA 61.215 61.215 60.785 0.430 RESID 119 (T): CB 70.569 70.569 71.504 -0.935 RESID 119 (T): H 8.044 8.044 7.993 0.051 RESID 120 (C): N 122.708 122.708 121.840 0.868 RESID 120 (C): HA 4.255 4.255 4.748 -0.493 RESID 120 (C): CA 61.469 61.469 57.839 3.631 RESID 120 (C): CB 30.892 30.892 28.993 1.899 RESID 120 (C): H 8.045 8.045 8.501 -0.456 RESID 121 (I): N 132.463 132.463 123.970 8.493 RESID 121 (I): HA 4.025 4.025 3.829 0.196 RESID 121 (I): CA 63.353 63.353 63.174 0.179 RESID 121 (I): CB 38.222 38.222 37.599 0.623 RESID 121 (I): H 8.237 8.237 8.393 -0.156 RESID 122 (C): N 123.931 123.931 118.353 5.578 RESID 122 (C): HA 4.233 4.233 4.181 0.052 RESID 122 (C): CA 60.230 60.230 60.587 -0.357 RESID 122 (C): CB 30.602 30.602 26.087 4.515 RESID 122 (C): H 9.355 9.355 7.499 1.856 RESID 123 (R): N 119.561 119.561 120.734 -1.173 RESID 123 (R): HA 4.150 4.150 4.338 -0.188 RESID 123 (R): CA 53.177 53.177 58.453 -5.276 RESID 123 (R): CB 27.961 27.961 30.503 -2.542 RESID 123 (R): H 7.677 7.677 7.776 -0.099 RESID 124 (V): N 122.794 122.794 121.028 1.766 RESID 124 (V): HA 4.081 4.081 4.081 -0.000 RESID 124 (V): CA 60.647 60.647 60.426 0.221 RESID 124 (V): CB 32.857 32.857 31.085 1.772 RESID 124 (V): H 7.578 7.578 7.394 0.184 RESID 125 (P): HA 4.263 4.263 4.554 -0.291 RESID 125 (P): CA 63.268 63.268 62.461 0.807 RESID 125 (P): CB 32.379 32.379 32.933 -0.554 RESID 126 (R): N 128.350 128.350 119.508 8.842 RESID 126 (R): HA 3.912 3.912 4.117 -0.205 RESID 126 (R): CA 59.653 59.653 59.426 0.227 RESID 126 (R): CB 29.339 29.339 29.308 0.031 RESID 126 (R): H 9.534 9.534 8.803 0.731 RESID 127 (A): N 119.169 119.169 122.224 -3.055 RESID 127 (A): HA 4.192 4.192 4.134 0.058 RESID 127 (A): CA 55.227 55.227 55.179 0.048 RESID 127 (A): CB 18.363 18.363 18.084 0.279 RESID 127 (A): H 9.263 9.263 8.387 0.876 RESID 128 (Q): N 117.345 117.345 118.152 -0.807 RESID 128 (Q): HA 4.209 4.209 4.103 0.106 RESID 128 (Q): CA 58.506 58.506 58.952 -0.445 RESID 128 (Q): CB 28.220 28.220 28.343 -0.123 RESID 128 (Q): H 7.448 7.448 8.443 -0.995 RESID 129 (L): N 120.561 120.561 120.582 -0.021 RESID 129 (L): HA 4.088 4.088 3.969 0.119 RESID 129 (L): CA 57.952 57.952 57.975 -0.023 RESID 129 (L): CB 41.817 41.817 41.898 -0.081 RESID 129 (L): H 7.622 7.622 7.601 0.021 RESID 130 (E): N 119.122 119.122 118.602 0.520 RESID 130 (E): HA 3.956 3.956 3.924 0.032 RESID 130 (E): CA 59.353 59.353 59.923 -0.570 RESID 130 (E): CB 29.337 29.337 29.252 0.085 RESID 130 (E): H 8.656 8.656 8.760 -0.104 RESID 131 (E): N 121.469 121.469 119.280 2.189 RESID 131 (E): HA 4.163 4.163 3.990 0.173 RESID 131 (E): CA 59.288 59.288 59.652 -0.364 RESID 131 (E): CB 29.422 29.422 29.515 -0.093 RESID 131 (E): H 7.922 7.922 7.971 -0.049 RESID 132 (E): N 119.241 119.241 119.367 -0.126 RESID 132 (E): HA 3.998 3.998 4.017 -0.019 RESID 132 (E): CA 59.327 59.327 59.174 0.153 RESID 132 (E): CB 29.421 29.421 29.405 0.016 RESID 132 (E): H 8.099 8.099 7.559 0.540 RESID 133 (A): N 121.302 121.302 121.603 -0.301 RESID 133 (A): HA 4.053 4.053 4.066 -0.013 RESID 133 (A): CA 54.973 54.973 55.165 -0.192 RESID 133 (A): CB 18.154 18.154 18.289 -0.135 RESID 133 (A): H 7.795 7.795 7.639 0.156 RESID 134 (R): N 118.757 118.757 117.864 0.893 RESID 134 (R): HA 4.143 4.143 4.063 0.080 RESID 134 (R): CA 59.438 59.438 58.943 0.495 RESID 134 (R): CB 30.148 30.148 30.293 -0.145 RESID 134 (R): H 8.145 8.145 8.113 0.032 RESID 135 (K): N 119.496 119.496 118.142 1.354 RESID 135 (K): HA 4.073 4.073 4.178 -0.105 RESID 135 (K): CA 59.327 59.327 58.494 0.833 RESID 135 (K): CB 32.539 32.539 32.758 -0.219 RESID 135 (K): H 8.036 8.036 7.969 0.067 RESID 136 (K): N 116.645 116.645 117.005 -0.360 RESID 136 (K): HA 4.362 4.362 4.274 0.088 RESID 136 (K): CA 56.575 56.575 56.833 -0.258 RESID 136 (K): CB 33.629 33.629 33.235 0.394 RESID 136 (K): H 7.682 7.682 8.143 -0.461 RESID 137 (G): N 109.349 109.349 108.127 1.222 RESID 137 (G): CA 46.358 46.358 45.306 1.052 RESID 137 (G): H 8.064 8.064 8.010 0.054 RESID 138 (T): N 112.870 112.870 113.749 -0.879 RESID 138 (T): HA 4.735 4.735 4.635 0.100 RESID 138 (T): CA 59.308 59.308 60.674 -1.366 RESID 138 (T): CB 70.755 70.755 70.578 0.177 RESID 138 (T): H 8.111 8.111 8.147 -0.036 RESID 139 (Q): N 118.177 118.177 120.267 -2.090 RESID 139 (Q): HA 4.609 4.609 4.592 0.017 RESID 139 (Q): CA 54.435 54.435 55.048 -0.613 RESID 139 (Q): CB 30.777 30.777 31.231 -0.454 RESID 139 (Q): H 8.227 8.227 8.428 -0.201 RESID 140 (V): N 123.601 123.601 122.201 1.400 RESID 140 (V): HA 3.790 3.790 4.470 -0.680 RESID 140 (V): CA 63.934 63.934 61.682 2.252 RESID 140 (V): CB 32.154 32.154 33.594 -1.440 RESID 140 (V): H 8.839 8.839 8.474 0.365 RESID 141 (S): HA 4.524 4.524 4.471 0.053 RESID 141 (S): CA 57.841 57.841 57.883 -0.042 RESID 141 (S): CB 64.174 64.174 63.472 0.702 RESID 142 (F): N 123.726 123.726 125.070 -1.344 RESID 142 (F): HA 4.458 4.458 4.669 -0.211 RESID 142 (F): CA 58.673 58.673 57.882 0.791 RESID 142 (F): CB 40.055 40.055 40.956 -0.902 RESID 142 (F): H 7.534 7.534 8.123 -0.589 RESID 143 (H): N 126.548 126.548 119.172 7.376 RESID 143 (H): HA 4.336 4.336 4.358 -0.022 RESID 143 (H): CA 56.837 56.837 55.929 0.908 RESID 143 (H): CB 31.949 31.949 32.316 -0.367 RESID 143 (H): H 8.308 8.308 7.325 0.983 RESID 144 (Q): N 115.094 115.094 116.109 -1.015 RESID 144 (Q): HA 4.433 4.433 4.540 -0.107 RESID 144 (Q): CA 54.210 54.210 53.260 0.950 RESID 144 (Q): CB 32.925 32.925 31.885 1.040 RESID 144 (Q): H 7.203 7.203 7.002 0.201 RESID 145 (C): N 123.088 123.088 118.353 4.735 RESID 145 (C): HA 4.961 4.961 5.061 -0.100 RESID 145 (C): CA 57.978 57.978 56.791 1.187 RESID 145 (C): CB 33.555 33.555 29.853 3.702 RESID 145 (C): H 8.668 8.668 8.555 0.113 RESID 146 (V): N 113.265 113.265 117.536 -4.271 RESID 146 (V): HA 4.238 4.238 4.217 0.021 RESID 146 (V): CA 64.001 64.001 65.337 -1.336 RESID 146 (V): CB 32.157 32.157 32.107 0.050 RESID 146 (V): H 8.198 8.198 8.241 -0.043 RESID 147 (H): N 120.556 120.556 118.367 2.189 RESID 147 (H): HA 4.604 4.604 4.421 0.183 RESID 147 (H): CA 58.708 58.708 58.372 0.336 RESID 147 (H): CB 32.204 32.204 29.477 2.727 RESID 147 (H): H 7.151 7.151 8.250 -1.099 RESID 148 (C): N 112.110 112.110 112.452 -0.342 RESID 148 (C): HA 4.889 4.889 4.866 0.023 RESID 148 (C): CA 57.952 57.952 55.675 2.277 RESID 148 (C): CB 32.956 32.956 30.348 2.608 RESID 148 (C): H 7.413 7.413 7.302 0.111 RESID 149 (G): N 112.797 112.797 108.067 4.730 RESID 149 (G): CA 45.327 45.327 44.237 1.090 RESID 149 (G): H 6.949 6.949 8.246 -1.298 RESID 150 (C): N 127.277 127.277 119.931 7.346 RESID 150 (C): HA 3.932 3.932 4.516 -0.584 RESID 150 (C): CA 61.362 61.362 57.149 4.213 RESID 150 (C): CB 30.632 30.632 29.671 0.962 RESID 150 (C): H 8.240 8.240 7.063 1.177 RESID 151 (R): N 125.476 125.476 125.965 -0.489 RESID 151 (R): HA 4.775 4.775 4.331 0.444 RESID 151 (R): CA 56.164 56.164 54.666 1.498 RESID 151 (R): CB 30.354 30.354 28.635 1.719 RESID 151 (R): H 8.492 8.492 8.577 -0.085 RESID 152 (G): N 117.275 117.275 108.239 9.036 RESID 152 (G): CA 45.523 45.523 45.614 -0.090 RESID 152 (G): H 9.812 9.812 7.651 2.161 RESID 153 (C): N 126.187 126.187 118.871 7.316 RESID 153 (C): HA 4.842 4.842 4.833 0.009 RESID 153 (C): CA 57.130 57.130 55.782 1.348 RESID 153 (C): CB 31.368 31.368 28.365 3.003 RESID 153 (C): H 8.930 8.930 8.208 0.722 RESID 154 (A): N 125.869 125.869 126.023 -0.154 RESID 154 (A): HA 4.159 4.159 5.071 -0.912 RESID 154 (A): CA 53.187 53.187 51.343 1.844 RESID 154 (A): CB 18.937 18.937 21.445 -2.508 RESID 154 (A): H 8.616 8.616 8.347 0.269 RESID 155 (S): N 116.724 116.724 117.940 -1.216 RESID 155 (S): HA 4.283 4.283 4.397 -0.114 RESID 155 (S): CA 60.136 60.136 60.068 0.069 RESID 155 (S): CB 63.575 63.575 64.095 -0.520 RESID 155 (S): H 9.358 9.358 8.942 0.416 RESID 156 (T): N 111.893 111.893 115.270 -3.377 RESID 156 (T): HA 4.358 4.358 4.091 0.267 RESID 156 (T): CA 61.264 61.264 64.346 -3.082 RESID 156 (T): CB 69.999 69.999 68.819 1.180 RESID 156 (T): H 7.638 7.638 8.209 -0.571 N HA C CA CB H RESID 1 (S): -0.142 0.246 ----- -0.301 -0.936 0.367 RESID 2 (P): ----- -0.030 ----- 0.433 -0.194 ----- RESID 3 (R): 0.394 -0.306 ----- 0.475 0.869 -0.164 RESID 4 (I): -0.634 -0.112 ----- -0.037 0.176 -0.303 RESID 5 (K): 1.819 0.391 ----- -0.749 0.609 -0.160 RESID 6 (T): 4.137 -0.275 ----- 0.507 -0.082 0.175 RESID 7 (R): 2.537 -0.295 ----- 0.726 -1.730 -0.117 RESID 8 (R): 2.446 -0.345 ----- 0.310 -0.880 -0.074 RESID 9 (S): 2.907 -0.266 ----- 0.758 0.073 0.014 RESID 10 (K): 0.746 -0.269 ----- 0.959 0.236 -0.288 RESID 11 (P): ----- -0.246 ----- 0.372 -0.462 ----- RESID 12 (A): 2.080 0.575 ----- 0.787 0.728 -0.097 RESID 13 (P): ----- 0.042 ----- -0.231 2.293 ----- RESID 14 (D): -3.139 0.159 ----- 1.101 0.650 -0.003 RESID 15 (G): 4.723 ----- ----- -0.181 ----- 0.484 RESID 16 (F): 0.382 -0.307 ----- 1.513 0.617 0.087 RESID 17 (E): -3.358 -0.039 ----- -0.599 -0.613 0.351 RESID 18 (K): -1.244 0.080 ----- -0.314 -0.124 -0.559 RESID 19 (I): 0.622 -0.034 ----- 1.520 0.751 -0.514 RESID 20 (K): 1.906 0.124 ----- 1.376 -0.105 0.286 RESID 21 (P): ----- -0.299 ----- 1.871 -0.723 ----- RESID 22 (T): -0.567 -0.216 ----- 0.035 0.594 -1.075 RESID 23 (L): 0.560 0.519 ----- 0.067 -1.114 0.272 RESID 24 (T): 6.896 0.162 ----- 0.190 0.675 1.664 RESID 25 (D): 2.028 0.077 ----- 1.170 -0.342 0.069 RESID 26 (F): -2.562 0.328 ----- 1.063 0.858 -0.073 RESID 27 (E): 1.780 0.050 ----- 0.255 0.625 0.025 RESID 28 (I): 2.177 -0.042 ----- 1.402 1.208 0.689 RESID 29 (Q): -1.180 0.176 ----- 0.100 1.367 0.493 RESID 30 (L): 1.456 0.069 ----- -0.046 0.408 0.379 RESID 31 (R): 0.993 0.223 ----- -1.207 0.138 -0.252 RESID 32 (D): 0.436 0.116 ----- -0.440 0.008 0.540 RESID 33 (A): -0.539 0.402 ----- -0.981 0.300 0.436 RESID 34 (Q): -2.985 0.186 ----- -2.365 1.115 -0.785 RESID 35 (K): 2.183 -0.023 ----- -0.241 0.236 -0.511 RESID 36 (D): 0.807 0.186 ----- -1.542 0.206 0.066 RESID 37 (K): 5.074 0.269 ----- -0.983 -0.240 0.527 RESID 38 (S): 3.225 0.248 ----- 0.166 0.598 0.315 RESID 39 (S): 1.919 -0.224 ----- 1.387 -0.706 0.140 RESID 40 (K): 1.239 0.254 ----- -0.193 0.842 -0.243 RESID 41 (L): 0.212 -0.164 ----- 1.107 -0.500 0.005 RESID 42 (A): -1.749 0.132 ----- 0.038 0.657 -0.166 RESID 43 (A): -4.798 -0.121 ----- 0.994 -1.012 -0.146 RESID 44 (K): -1.709 0.279 ----- -1.184 1.447 -0.218 RESID 45 (S): -2.492 0.021 ----- -1.707 -0.006 -0.016 RESID 46 (N): 0.688 0.364 ----- -1.511 -0.176 -0.157 RESID 47 (E): 0.207 -0.032 ----- -0.279 0.160 -0.089 RESID 48 (Q): -0.058 0.157 ----- 0.449 0.717 0.289 RESID 49 (L): -0.172 0.267 ----- -0.194 -0.334 -0.789 RESID 50 (W): 1.739 0.031 ----- 1.052 0.791 0.284 RESID 51 (E): 0.044 0.027 ----- 0.710 0.350 0.446 RESID 52 (I): -0.333 -0.031 ----- 0.398 0.338 0.156 RESID 53 (M): 0.916 0.355 ----- -0.439 0.214 0.683 RESID 54 (Q): 1.763 0.298 ----- 0.305 -0.592 0.761 RESID 55 (L): 3.572 0.067 ----- 1.463 1.912 0.312 RESID 56 (H): 0.011 0.048 ----- 0.255 0.650 0.486 RESID 57 (H): 1.536 -0.380 ----- 1.906 -1.603 0.450 RESID 58 (Q): -0.300 0.075 ----- -0.299 0.249 1.046 RESID 59 (R): 2.240 -0.337 ----- 0.490 ----- -0.197 RESID 60 (S): -0.388 0.251 ----- 3.253 0.445 -0.435 RESID 61 (R): 1.780 0.118 ----- -0.803 -1.169 0.810 RESID 62 (Y): 3.257 0.380 ----- -0.995 -0.289 0.350 RESID 63 (I): 0.737 -0.270 ----- 0.049 -0.222 -0.659 RESID 64 (Y): -0.717 0.290 ----- -0.871 1.079 -0.081 RESID 65 (T): 0.248 -0.528 ----- -0.400 -0.062 0.043 RESID 66 (L): 1.729 -0.503 ----- 0.436 2.244 0.600 RESID 67 (Y): -4.331 0.308 ----- -0.649 0.967 -0.344 RESID 68 (Y): -2.683 -0.466 ----- 1.746 -0.682 0.070 RESID 69 (K): -4.393 0.002 ----- 0.055 -1.662 -0.439 RESID 70 (R): -4.350 0.117 ----- -0.751 0.585 -0.034 RESID 71 (K): -0.389 0.258 ----- -0.146 -1.389 -0.988 RESID 72 (A): -3.281 -0.045 ----- 0.710 1.732 0.922 RESID 73 (I): -9.652 ----- ----- ----- 1.473 -0.427 RESID 74 (S): 0.188 -0.409 ----- -0.336 0.432 0.385 RESID 75 (K): -3.616 -0.340 ----- -0.361 -0.189 -0.090 RESID 76 (D): -2.887 0.030 ----- -0.548 0.113 -0.314 RESID 77 (L): 0.614 0.031 ----- -0.033 ----- 0.660 RESID 78 (Y): 1.559 -0.139 ----- 2.103 0.701 0.101 RESID 79 (D): -2.350 0.036 ----- 0.041 -0.711 0.564 RESID 80 (W): 0.659 0.033 ----- 0.505 0.675 -0.526 RESID 81 (L): 0.631 1.413 ----- 0.785 0.243 0.532 RESID 82 (I): 1.477 0.023 ----- -0.353 -0.392 0.458 RESID 83 (K): 5.980 -0.203 ----- 1.622 -0.698 0.477 RESID 84 (E): -2.687 -0.485 ----- 0.976 0.699 0.855 RESID 85 (K): -7.088 -0.165 ----- 0.773 -2.975 -0.131 RESID 86 (Y): -2.978 -0.282 ----- 2.256 -1.524 0.560 RESID 87 (A): -5.400 0.345 ----- -1.343 1.573 -0.699 RESID 88 (D): -1.433 -0.370 ----- -0.054 -0.907 -0.792 RESID 89 (K): -0.976 -0.255 ----- 0.313 0.604 -0.328 RESID 90 (L): -0.923 -0.006 ----- -0.908 -0.585 0.096 RESID 91 (L): 2.580 -0.268 ----- -0.939 0.093 -1.023 RESID 92 (I): -2.205 -0.571 ----- -0.355 0.570 -0.380 RESID 93 (A): -5.636 -0.119 ----- -0.743 0.038 -1.172 RESID 94 (K): -2.803 -0.113 ----- -2.892 -0.834 -0.568 RESID 95 (W): 1.158 0.276 ----- -2.203 -0.812 -0.002 RESID 96 (R): -3.246 -0.024 ----- -1.881 -0.465 -0.563 RESID 97 (K): 3.968 0.360 ----- -2.073 1.359 0.295 RESID 98 (T): 5.628 -0.282 ----- 2.826 -0.556 0.250 RESID 99 (G): 4.648 ----- ----- 0.087 ----- 0.525 RESID 100 (Y): -1.126 0.013 ----- 2.017 3.493 0.295 RESID 101 (E): -2.446 0.347 ----- 2.717 -0.571 1.861 RESID 102 (K): -4.667 -0.282 ----- -0.857 0.148 0.288 RESID 103 (L): -3.748 -0.481 ----- 2.193 -0.365 -0.892 RESID 104 (C): 8.777 -0.630 ----- -0.189 4.391 -0.407 RESID 105 (C): 2.275 0.104 ----- 1.251 2.215 0.194 RESID 106 (L): -5.187 -0.148 ----- -0.368 -1.064 0.383 RESID 107 (R): 4.353 -0.286 ----- 1.999 -0.404 0.079 RESID 108 (C): 0.476 -0.661 ----- 5.895 3.851 -0.244 RESID 109 (I): -6.566 0.252 ----- -0.466 -0.747 -0.443 RESID 110 (Q): -0.218 0.121 ----- -0.955 2.891 -1.164 RESID 111 (K): 3.510 -0.300 ----- 1.239 -2.360 0.219 RESID 112 (N): 1.313 0.122 ----- -1.531 -0.164 -0.376 RESID 113 (E): 3.115 -0.164 ----- 1.814 -1.311 0.862 RESID 114 (T): -0.374 -0.263 ----- 1.335 0.379 -0.130 RESID 115 (N): -2.799 0.097 ----- -0.091 -1.116 -0.462 RESID 116 (N): -1.120 0.080 ----- 0.133 0.554 0.033 RESID 117 (G): -0.771 ----- ----- -0.096 ----- -0.141 RESID 118 (S): -3.458 -0.256 ----- 0.226 1.021 -0.450 RESID 119 (T): -6.781 -0.114 ----- 0.430 -0.935 0.051 RESID 120 (C): 0.868 -0.493 ----- 3.631 1.899 -0.456 RESID 121 (I): 8.493 0.196 ----- 0.179 0.623 -0.156 RESID 122 (C): 5.578 0.052 ----- -0.357 4.515 1.856 RESID 123 (R): -1.173 -0.188 ----- -5.276 -2.542 -0.099 RESID 124 (V): 1.766 -0.000 ----- 0.221 1.772 0.184 RESID 125 (P): ----- -0.291 ----- 0.807 -0.554 ----- RESID 126 (R): 8.842 -0.205 ----- 0.227 0.031 0.731 RESID 127 (A): -3.055 0.058 ----- 0.048 0.279 0.876 RESID 128 (Q): -0.807 0.106 ----- -0.445 -0.123 -0.995 RESID 129 (L): -0.021 0.119 ----- -0.023 -0.081 0.021 RESID 130 (E): 0.520 0.032 ----- -0.570 0.085 -0.104 RESID 131 (E): 2.189 0.173 ----- -0.364 -0.093 -0.049 RESID 132 (E): -0.126 -0.019 ----- 0.153 0.016 0.540 RESID 133 (A): -0.301 -0.013 ----- -0.192 -0.135 0.156 RESID 134 (R): 0.893 0.080 ----- 0.495 -0.145 0.032 RESID 135 (K): 1.354 -0.105 ----- 0.833 -0.219 0.067 RESID 136 (K): -0.360 0.088 ----- -0.258 0.394 -0.461 RESID 137 (G): 1.222 ----- ----- 1.052 ----- 0.054 RESID 138 (T): -0.879 0.100 ----- -1.366 0.177 -0.036 RESID 139 (Q): -2.090 0.017 ----- -0.613 -0.454 -0.201 RESID 140 (V): 1.400 -0.680 ----- 2.252 -1.440 0.365 RESID 141 (S): ----- 0.053 ----- -0.042 0.702 ----- RESID 142 (F): -1.344 -0.211 ----- 0.791 -0.902 -0.589 RESID 143 (H): 7.376 -0.022 ----- 0.908 -0.367 0.983 RESID 144 (Q): -1.015 -0.107 ----- 0.950 1.040 0.201 RESID 145 (C): 4.735 -0.100 ----- 1.187 3.702 0.113 RESID 146 (V): -4.271 0.021 ----- -1.336 0.050 -0.043 RESID 147 (H): 2.189 0.183 ----- 0.336 2.727 -1.099 RESID 148 (C): -0.342 0.023 ----- 2.277 2.608 0.111 RESID 149 (G): 4.730 ----- ----- 1.090 ----- -1.298 RESID 150 (C): 7.346 -0.584 ----- 4.213 0.962 1.177 RESID 151 (R): -0.489 0.444 ----- 1.498 1.719 -0.085 RESID 152 (G): 9.036 ----- ----- -0.090 ----- 2.161 RESID 153 (C): 7.316 0.009 ----- 1.348 3.003 0.722 RESID 154 (A): -0.154 -0.912 ----- 1.844 -2.508 0.269 RESID 155 (S): -1.216 -0.114 ----- 0.069 -0.520 0.416 RESID 156 (T): -3.377 0.267 ----- -3.082 1.180 -0.571 DATA CS_STAT_INFO N RMS: 3.286 ppm Count: 150 Average Difference: -0.282 +/- 3.285 ppm DATA CS_STAT_INFO HA RMS: 0.317 ppm Count: 163 Average Difference: 0.010 +/- 0.318 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.361 ppm Count: 156 Average Difference: -0.241 +/- 1.344 ppm DATA CS_STAT_INFO CB RMS: 1.271 ppm Count: 148 Average Difference: -0.257 +/- 1.249 ppm DATA CS_STAT_INFO HN RMS: 0.578 ppm Count: 150 Average Difference: -0.055 +/- 0.577 ppm ############################################################################ For conformer 34: Atom Original Corrected SPARTA Difference RESID 0 (G): CA 43.750 43.750 44.633 -0.883 RESID 1 (S): N 117.201 117.201 116.645 0.556 RESID 1 (S): HA 4.809 4.809 4.785 0.024 RESID 1 (S): CA 56.525 56.525 56.035 0.491 RESID 1 (S): CB 63.385 63.385 64.834 -1.449 RESID 1 (S): H 8.381 8.381 8.419 -0.038 RESID 2 (P): HA 4.468 4.468 4.509 -0.041 RESID 2 (P): CA 63.292 63.292 63.013 0.279 RESID 2 (P): CB 32.174 32.174 31.791 0.383 RESID 3 (R): N 121.649 121.649 125.326 -3.677 RESID 3 (R): HA 4.324 4.324 4.637 -0.313 RESID 3 (R): CA 56.226 56.226 55.639 0.588 RESID 3 (R): CB 30.732 30.732 29.859 0.873 RESID 3 (R): H 8.428 8.428 8.527 -0.099 RESID 4 (I): N 122.500 122.500 123.085 -0.585 RESID 4 (I): HA 4.181 4.181 4.306 -0.125 RESID 4 (I): CA 60.943 60.943 61.050 -0.107 RESID 4 (I): CB 38.751 38.751 39.758 -1.008 RESID 4 (I): H 8.165 8.165 8.257 -0.092 RESID 5 (K): N 126.237 126.237 127.923 -1.686 RESID 5 (K): HA 4.402 4.402 4.620 -0.217 RESID 5 (K): CA 56.422 56.422 56.074 0.348 RESID 5 (K): CB 33.130 33.130 33.681 -0.551 RESID 5 (K): H 8.500 8.500 8.535 -0.035 RESID 6 (T): N 116.495 116.495 115.736 0.759 RESID 6 (T): HA 4.323 4.323 4.688 -0.365 RESID 6 (T): CA 61.918 61.918 61.887 0.031 RESID 6 (T): CB 69.963 69.963 69.762 0.201 RESID 6 (T): H 8.194 8.194 8.427 -0.233 RESID 7 (R): N 124.128 124.128 125.951 -1.823 RESID 7 (R): HA 4.396 4.396 4.537 -0.141 RESID 7 (R): CA 56.128 56.128 56.258 -0.130 RESID 7 (R): CB 30.953 30.953 31.726 -0.773 RESID 7 (R): H 8.458 8.458 8.886 -0.428 RESID 8 (R): N 123.384 123.384 121.564 1.820 RESID 8 (R): HA 4.424 4.424 4.596 -0.172 RESID 8 (R): CA 56.011 56.011 56.263 -0.252 RESID 8 (R): CB 31.058 31.058 30.637 0.421 RESID 8 (R): H 8.526 8.526 8.330 0.196 RESID 9 (S): N 118.446 118.446 116.735 1.711 RESID 9 (S): HA 4.473 4.473 4.782 -0.309 RESID 9 (S): CA 58.568 58.568 57.775 0.793 RESID 9 (S): CB 63.986 63.986 65.087 -1.101 RESID 9 (S): H 8.450 8.450 8.361 0.089 RESID 10 (K): N 124.117 124.117 124.675 -0.558 RESID 10 (K): HA 4.673 4.673 4.933 -0.260 RESID 10 (K): CA 54.412 54.412 54.070 0.342 RESID 10 (K): CB 32.693 32.693 33.493 -0.800 RESID 10 (K): H 8.426 8.426 8.690 -0.264 RESID 11 (P): HA 4.360 4.360 4.782 -0.422 RESID 11 (P): CA 62.861 62.861 62.514 0.347 RESID 11 (P): CB 32.106 32.106 32.527 -0.421 RESID 12 (A): N 124.420 124.420 122.916 1.504 RESID 12 (A): HA 2.889 2.889 2.386 0.503 RESID 12 (A): CA 49.735 49.735 49.807 -0.072 RESID 12 (A): CB 18.066 18.066 17.187 0.879 RESID 12 (A): H 7.890 7.890 7.985 -0.095 RESID 13 (P): HA 4.207 4.207 4.305 -0.098 RESID 13 (P): CA 62.111 62.111 62.273 -0.162 RESID 13 (P): CB 32.582 32.582 30.498 2.084 RESID 14 (D): N 119.535 119.535 123.295 -3.760 RESID 14 (D): HA 4.379 4.379 4.278 0.101 RESID 14 (D): CA 56.427 56.427 55.364 1.063 RESID 14 (D): CB 41.177 41.177 40.276 0.901 RESID 14 (D): H 8.206 8.206 8.132 0.074 RESID 15 (G): N 113.273 113.273 108.386 4.887 RESID 15 (G): CA 45.146 45.146 45.081 0.065 RESID 15 (G): H 8.723 8.723 7.898 0.825 RESID 16 (F): N 123.113 123.113 122.759 0.354 RESID 16 (F): HA 4.125 4.125 4.468 -0.343 RESID 16 (F): CA 60.715 60.715 58.982 1.733 RESID 16 (F): CB 39.639 39.639 39.087 0.552 RESID 16 (F): H 8.127 8.127 8.000 0.127 RESID 17 (E): N 115.695 115.695 119.248 -3.553 RESID 17 (E): HA 3.768 3.768 3.831 -0.063 RESID 17 (E): CA 59.234 59.234 59.620 -0.386 RESID 17 (E): CB 28.495 28.495 29.003 -0.508 RESID 17 (E): H 9.088 9.088 8.751 0.337 RESID 18 (K): N 115.887 115.887 117.652 -1.765 RESID 18 (K): HA 4.165 4.165 4.060 0.105 RESID 18 (K): CA 58.249 58.249 58.600 -0.351 RESID 18 (K): CB 32.725 32.725 32.782 -0.057 RESID 18 (K): H 7.285 7.285 7.808 -0.523 RESID 19 (I): N 110.277 110.277 110.679 -0.402 RESID 19 (I): HA 4.722 4.722 4.754 -0.032 RESID 19 (I): CA 61.093 61.093 60.003 1.090 RESID 19 (I): CB 39.139 39.139 38.307 0.832 RESID 19 (I): H 7.031 7.031 7.631 -0.600 RESID 20 (K): N 124.540 124.540 122.765 1.775 RESID 20 (K): HA 3.603 3.603 3.847 -0.244 RESID 20 (K): CA 60.917 60.917 59.791 1.126 RESID 20 (K): CB 30.210 30.210 30.468 -0.259 RESID 20 (K): H 7.666 7.666 7.476 0.190 RESID 21 (P): HA 4.292 4.292 4.546 -0.254 RESID 21 (P): CA 66.990 66.990 65.377 1.613 RESID 21 (P): CB 30.779 30.779 31.520 -0.741 RESID 22 (T): N 114.917 114.917 115.174 -0.257 RESID 22 (T): HA 3.866 3.866 4.077 -0.211 RESID 22 (T): CA 66.575 66.575 66.443 0.132 RESID 22 (T): CB 68.731 68.731 68.558 0.173 RESID 22 (T): H 7.331 7.331 8.180 -0.849 RESID 23 (L): N 120.152 120.152 120.558 -0.406 RESID 23 (L): HA 4.397 4.397 3.960 0.437 RESID 23 (L): CA 58.740 58.740 57.753 0.987 RESID 23 (L): CB 40.489 40.489 41.838 -1.349 RESID 23 (L): H 7.991 7.991 7.584 0.407 RESID 24 (T): N 119.365 119.365 114.366 4.999 RESID 24 (T): HA 4.095 4.095 3.949 0.146 RESID 24 (T): CA 66.834 66.834 66.938 -0.104 RESID 24 (T): CB 68.614 68.614 68.200 0.414 RESID 24 (T): H 9.175 9.175 7.524 1.651 RESID 25 (D): N 122.865 122.865 121.216 1.649 RESID 25 (D): HA 4.483 4.483 4.400 0.083 RESID 25 (D): CA 58.158 58.158 57.262 0.896 RESID 25 (D): CB 40.329 40.329 40.387 -0.058 RESID 25 (D): H 7.714 7.714 7.709 0.005 RESID 26 (F): N 116.182 116.182 118.438 -2.256 RESID 26 (F): HA 4.457 4.457 4.178 0.279 RESID 26 (F): CA 62.531 62.531 61.872 0.659 RESID 26 (F): CB 39.468 39.468 38.802 0.666 RESID 26 (F): H 7.816 7.816 7.889 -0.073 RESID 27 (E): N 120.107 120.107 118.398 1.709 RESID 27 (E): HA 4.113 4.113 4.065 0.048 RESID 27 (E): CA 59.852 59.852 59.669 0.183 RESID 27 (E): CB 29.692 29.692 29.028 0.664 RESID 27 (E): H 8.068 8.068 8.003 0.065 RESID 28 (I): N 121.494 121.494 118.826 2.668 RESID 28 (I): HA 3.718 3.718 3.879 -0.161 RESID 28 (I): CA 65.002 65.002 64.462 0.540 RESID 28 (I): CB 38.023 38.023 38.275 -0.252 RESID 28 (I): H 8.531 8.531 7.665 0.866 RESID 29 (Q): N 118.941 118.941 119.998 -1.057 RESID 29 (Q): HA 4.180 4.180 4.149 0.031 RESID 29 (Q): CA 59.507 59.507 58.904 0.603 RESID 29 (Q): CB 29.783 29.783 28.725 1.058 RESID 29 (Q): H 8.117 8.117 7.408 0.709 RESID 30 (L): N 121.724 121.724 120.370 1.354 RESID 30 (L): HA 4.032 4.032 4.151 -0.119 RESID 30 (L): CA 58.333 58.333 57.788 0.545 RESID 30 (L): CB 42.339 42.339 42.159 0.180 RESID 30 (L): H 8.677 8.677 8.788 -0.111 RESID 31 (R): N 120.629 120.629 118.794 1.835 RESID 31 (R): HA 4.105 4.105 4.019 0.086 RESID 31 (R): CA 59.340 59.340 59.489 -0.149 RESID 31 (R): CB 30.044 30.044 29.369 0.675 RESID 31 (R): H 8.227 8.227 8.043 0.184 RESID 32 (D): N 120.233 120.233 121.297 -1.064 RESID 32 (D): HA 4.484 4.484 4.367 0.117 RESID 32 (D): CA 57.199 57.199 58.251 -1.052 RESID 32 (D): CB 40.202 40.202 40.392 -0.190 RESID 32 (D): H 8.407 8.407 7.755 0.652 RESID 33 (A): N 121.939 121.939 121.966 -0.027 RESID 33 (A): HA 4.321 4.321 4.091 0.230 RESID 33 (A): CA 54.207 54.207 55.130 -0.923 RESID 33 (A): CB 18.738 18.738 18.348 0.390 RESID 33 (A): H 8.057 8.057 7.505 0.552 RESID 34 (Q): N 114.736 114.736 117.613 -2.877 RESID 34 (Q): HA 4.248 4.248 4.023 0.225 RESID 34 (Q): CA 56.567 56.567 59.008 -2.441 RESID 34 (Q): CB 29.743 29.743 28.530 1.213 RESID 34 (Q): H 7.746 7.746 8.233 -0.487 RESID 35 (K): N 120.534 120.534 118.181 2.353 RESID 35 (K): HA 4.232 4.232 4.223 0.009 RESID 35 (K): CA 57.427 57.427 58.021 -0.594 RESID 35 (K): CB 32.887 32.887 32.333 0.554 RESID 35 (K): H 7.570 7.570 7.838 -0.268 RESID 36 (D): N 120.943 120.943 120.321 0.622 RESID 36 (D): HA 4.595 4.595 4.379 0.216 RESID 36 (D): CA 54.983 54.983 57.003 -2.020 RESID 36 (D): CB 41.129 41.129 40.967 0.162 RESID 36 (D): H 8.375 8.375 8.389 -0.014 RESID 37 (K): N 122.598 122.598 117.561 5.037 RESID 37 (K): HA 4.365 4.365 4.183 0.182 RESID 37 (K): CA 56.725 56.725 57.722 -0.997 RESID 37 (K): CB 32.823 32.823 33.884 -1.061 RESID 37 (K): H 8.446 8.446 7.895 0.551 RESID 38 (S): N 115.849 115.849 114.645 1.204 RESID 38 (S): HA 4.423 4.423 4.146 0.277 RESID 38 (S): CA 59.193 59.193 58.510 0.683 RESID 38 (S): CB 63.744 63.744 61.866 1.878 RESID 38 (S): H 8.392 8.392 7.800 0.592 RESID 39 (S): N 117.258 117.258 114.953 2.305 RESID 39 (S): HA 4.445 4.445 4.136 0.309 RESID 39 (S): CA 58.933 58.933 60.515 -1.582 RESID 39 (S): CB 63.711 63.711 63.875 -0.164 RESID 39 (S): H 8.283 8.283 8.532 -0.249 RESID 40 (K): N 122.427 122.427 121.521 0.906 RESID 40 (K): HA 4.321 4.321 4.271 0.050 RESID 40 (K): CA 56.847 56.847 56.960 -0.113 RESID 40 (K): CB 32.764 32.764 31.587 1.177 RESID 40 (K): H 8.263 8.263 8.457 -0.194 RESID 41 (L): N 121.281 121.281 122.999 -1.718 RESID 41 (L): HA 4.308 4.308 4.490 -0.182 RESID 41 (L): CA 55.335 55.335 55.350 -0.015 RESID 41 (L): CB 42.212 42.212 43.210 -0.998 RESID 41 (L): H 8.068 8.068 8.303 -0.235 RESID 42 (A): N 123.964 123.964 121.586 2.378 RESID 42 (A): HA 4.274 4.274 4.599 -0.325 RESID 42 (A): CA 52.851 52.851 51.550 1.301 RESID 42 (A): CB 19.135 19.135 20.123 -0.988 RESID 42 (A): H 8.111 8.111 8.088 0.023 RESID 43 (A): N 122.146 122.146 120.455 1.691 RESID 43 (A): HA 4.297 4.297 4.655 -0.358 RESID 43 (A): CA 52.727 52.727 51.387 1.340 RESID 43 (A): CB 19.318 19.318 19.777 -0.459 RESID 43 (A): H 8.101 8.101 7.881 0.220 RESID 44 (K): N 119.454 119.454 118.942 0.512 RESID 44 (K): HA 4.349 4.349 3.939 0.410 RESID 44 (K): CA 56.267 56.267 56.591 -0.324 RESID 44 (K): CB 32.825 32.825 31.802 1.023 RESID 44 (K): H 8.198 8.198 8.424 -0.226 RESID 45 (S): N 116.660 116.660 114.331 2.329 RESID 45 (S): HA 4.368 4.368 4.255 0.113 RESID 45 (S): CA 58.477 58.477 59.267 -0.790 RESID 45 (S): CB 64.063 64.063 63.457 0.606 RESID 45 (S): H 8.251 8.251 8.528 -0.277 RESID 46 (N): N 120.516 120.516 120.017 0.499 RESID 46 (N): HA 4.361 4.361 4.227 0.134 RESID 46 (N): CA 54.657 54.657 56.173 -1.516 RESID 46 (N): CB 37.649 37.649 37.835 -0.186 RESID 46 (N): H 8.498 8.498 8.546 -0.048 RESID 47 (E): N 117.964 117.964 117.108 0.856 RESID 47 (E): HA 3.350 3.350 3.102 0.248 RESID 47 (E): CA 59.213 59.213 59.321 -0.108 RESID 47 (E): CB 28.998 28.998 28.927 0.071 RESID 47 (E): H 8.016 8.016 8.163 -0.147 RESID 48 (Q): N 119.468 119.468 118.770 0.698 RESID 48 (Q): HA 4.250 4.250 4.069 0.181 RESID 48 (Q): CA 58.529 58.529 58.453 0.076 RESID 48 (Q): CB 28.902 28.902 28.129 0.773 RESID 48 (Q): H 7.892 7.892 7.398 0.494 RESID 49 (L): N 120.145 120.145 120.531 -0.386 RESID 49 (L): HA 4.232 4.232 4.035 0.197 RESID 49 (L): CA 57.479 57.479 57.851 -0.372 RESID 49 (L): CB 41.391 41.391 41.865 -0.474 RESID 49 (L): H 7.699 7.699 7.970 -0.271 RESID 50 (W): N 119.596 119.596 119.355 0.241 RESID 50 (W): HA 4.520 4.520 4.377 0.143 RESID 50 (W): CA 58.353 58.353 58.689 -0.336 RESID 50 (W): CB 28.880 28.880 28.072 0.808 RESID 50 (W): H 8.385 8.385 8.386 -0.001 RESID 51 (E): N 119.362 119.362 118.502 0.860 RESID 51 (E): HA 4.145 4.145 4.084 0.061 RESID 51 (E): CA 60.035 60.035 59.640 0.395 RESID 51 (E): CB 29.675 29.675 29.371 0.304 RESID 51 (E): H 8.223 8.223 7.800 0.423 RESID 52 (I): N 119.018 119.018 119.959 -0.941 RESID 52 (I): HA 3.673 3.673 3.735 -0.062 RESID 52 (I): CA 65.511 65.511 65.172 0.339 RESID 52 (I): CB 38.532 38.532 38.073 0.459 RESID 52 (I): H 7.801 7.801 7.246 0.555 RESID 53 (M): N 118.133 118.133 117.322 0.811 RESID 53 (M): HA 4.452 4.452 4.091 0.361 RESID 53 (M): CA 58.216 58.216 58.721 -0.505 RESID 53 (M): CB 31.838 31.838 31.958 -0.120 RESID 53 (M): H 8.411 8.411 8.139 0.272 RESID 54 (Q): N 120.855 120.855 119.362 1.493 RESID 54 (Q): HA 4.333 4.333 3.977 0.356 RESID 54 (Q): CA 59.004 59.004 58.466 0.538 RESID 54 (Q): CB 27.824 27.824 28.924 -1.100 RESID 54 (Q): H 8.860 8.860 8.495 0.365 RESID 55 (L): N 122.788 122.788 119.714 3.074 RESID 55 (L): HA 4.302 4.302 4.153 0.149 RESID 55 (L): CA 58.685 58.685 57.976 0.709 RESID 55 (L): CB 42.695 42.695 41.871 0.824 RESID 55 (L): H 8.298 8.298 8.060 0.238 RESID 56 (H): N 118.426 118.426 117.995 0.431 RESID 56 (H): HA 4.317 4.317 4.202 0.115 RESID 56 (H): CA 60.732 60.732 60.169 0.563 RESID 56 (H): CB 30.530 30.530 29.629 0.901 RESID 56 (H): H 8.416 8.416 7.802 0.614 RESID 57 (H): N 121.197 121.197 119.231 1.966 RESID 57 (H): HA 4.318 4.318 4.549 -0.231 RESID 57 (H): CA 60.739 60.739 58.791 1.948 RESID 57 (H): CB 28.726 28.726 30.160 -1.434 RESID 57 (H): H 8.608 8.608 8.249 0.359 RESID 58 (Q): N 118.739 118.739 118.707 0.032 RESID 58 (Q): HA 4.202 4.202 4.152 0.050 RESID 58 (Q): CA 59.507 59.507 59.520 -0.013 RESID 58 (Q): CB 29.111 29.111 28.603 0.508 RESID 58 (Q): H 9.206 9.206 8.301 0.905 RESID 59 (R): N 122.498 122.498 120.127 2.371 RESID 59 (R): HA 3.437 3.437 3.620 -0.183 RESID 59 (R): CA 60.361 60.361 59.939 0.422 RESID 59 (R): H 8.623 8.623 8.339 0.284 RESID 60 (S): N 114.930 114.930 115.149 -0.219 RESID 60 (S): HA 4.515 4.515 4.270 0.245 RESID 60 (S): CA 64.832 64.832 62.056 2.776 RESID 60 (S): CB 63.583 63.583 62.927 0.656 RESID 60 (S): H 7.993 7.993 8.395 -0.402 RESID 61 (R): N 124.417 124.417 122.822 1.595 RESID 61 (R): HA 4.204 4.204 4.031 0.173 RESID 61 (R): CA 58.852 58.852 59.644 -0.792 RESID 61 (R): CB 29.077 29.077 30.244 -1.167 RESID 61 (R): H 9.569 9.569 8.422 1.147 RESID 62 (Y): N 124.484 124.484 121.205 3.279 RESID 62 (Y): HA 4.676 4.676 4.286 0.390 RESID 62 (Y): CA 61.006 61.006 62.006 -1.000 RESID 62 (Y): CB 38.392 38.392 38.748 -0.356 RESID 62 (Y): H 8.622 8.622 8.431 0.191 RESID 63 (I): N 119.789 119.789 118.950 0.839 RESID 63 (I): HA 3.492 3.492 3.674 -0.182 RESID 63 (I): CA 65.693 65.693 65.529 0.164 RESID 63 (I): CB 38.023 38.023 38.159 -0.136 RESID 63 (I): H 7.588 7.588 8.511 -0.923 RESID 64 (Y): N 120.485 120.485 121.492 -1.007 RESID 64 (Y): HA 4.577 4.577 4.230 0.347 RESID 64 (Y): CA 61.759 61.759 62.665 -0.906 RESID 64 (Y): CB 39.772 39.772 38.530 1.242 RESID 64 (Y): H 9.166 9.166 9.104 0.062 RESID 65 (T): N 117.072 117.072 117.591 -0.519 RESID 65 (T): HA 3.562 3.562 4.015 -0.453 RESID 65 (T): CA 67.016 67.016 68.275 -1.259 RESID 65 (T): CB 68.711 68.711 68.686 0.025 RESID 65 (T): H 8.987 8.987 8.842 0.145 RESID 66 (L): N 122.107 122.107 120.366 1.741 RESID 66 (L): HA 3.782 3.782 4.277 -0.495 RESID 66 (L): CA 58.476 58.476 58.117 0.360 RESID 66 (L): CB 43.183 43.183 40.990 2.193 RESID 66 (L): H 8.286 8.286 7.615 0.671 RESID 67 (Y): N 115.264 115.264 119.431 -4.167 RESID 67 (Y): HA 4.344 4.344 4.058 0.286 RESID 67 (Y): CA 60.830 60.830 61.424 -0.594 RESID 67 (Y): CB 40.376 40.376 39.429 0.946 RESID 67 (Y): H 7.983 7.983 7.987 -0.004 RESID 68 (Y): N 113.945 113.945 115.526 -1.581 RESID 68 (Y): HA 3.699 3.699 4.253 -0.554 RESID 68 (Y): CA 62.030 62.030 59.818 2.212 RESID 68 (Y): CB 38.046 38.046 38.635 -0.589 RESID 68 (Y): H 8.297 8.297 8.261 0.036 RESID 69 (K): N 114.346 114.346 117.375 -3.029 RESID 69 (K): HA 4.564 4.564 4.449 0.115 RESID 69 (K): CA 56.821 56.821 57.125 -0.304 RESID 69 (K): CB 31.980 31.980 33.787 -1.807 RESID 69 (K): H 7.084 7.084 7.575 -0.491 RESID 70 (R): N 114.676 114.676 118.494 -3.818 RESID 70 (R): HA 4.251 4.251 4.199 0.052 RESID 70 (R): CA 56.314 56.314 57.038 -0.724 RESID 70 (R): CB 31.128 31.128 30.857 0.271 RESID 70 (R): H 8.178 8.178 7.924 0.254 RESID 71 (K): N 115.371 115.371 116.119 -0.748 RESID 71 (K): HA 4.036 4.036 3.765 0.271 RESID 71 (K): CA 57.121 57.121 56.977 0.144 RESID 71 (K): CB 28.897 28.897 30.270 -1.373 RESID 71 (K): H 6.843 6.843 7.794 -0.951 RESID 72 (A): N 117.701 117.701 121.500 -3.799 RESID 72 (A): HA 4.395 4.395 4.409 -0.014 RESID 72 (A): CA 52.597 52.597 51.847 0.750 RESID 72 (A): CB 21.560 21.560 19.682 1.878 RESID 72 (A): H 8.560 8.560 7.586 0.974 RESID 73 (I): N 107.605 107.605 117.664 -10.059 RESID 73 (I): CB 42.724 42.724 40.865 1.859 RESID 73 (I): H 7.074 7.074 7.369 -0.295 RESID 74 (S): N 118.425 118.425 117.166 1.259 RESID 74 (S): HA 4.484 4.484 4.859 -0.375 RESID 74 (S): CA 57.082 57.082 57.126 -0.044 RESID 74 (S): CB 65.396 65.396 64.840 0.556 RESID 74 (S): H 8.797 8.797 8.386 0.411 RESID 75 (K): N 121.891 121.891 125.378 -3.487 RESID 75 (K): HA 3.851 3.851 4.198 -0.347 RESID 75 (K): CA 59.624 59.624 60.221 -0.597 RESID 75 (K): CB 32.368 32.368 32.491 -0.123 RESID 75 (K): H 9.024 9.024 9.102 -0.078 RESID 76 (D): N 115.908 115.908 119.172 -3.264 RESID 76 (D): HA 4.423 4.423 4.424 -0.001 RESID 76 (D): CA 57.362 57.362 57.309 0.053 RESID 76 (D): CB 40.391 40.391 40.251 0.140 RESID 76 (D): H 8.161 8.161 8.536 -0.375 RESID 77 (L): N 121.705 121.705 121.492 0.213 RESID 77 (L): HA 4.180 4.180 4.157 0.023 RESID 77 (L): CA 57.818 57.818 57.826 -0.008 RESID 77 (L): H 8.345 8.345 7.797 0.548 RESID 78 (Y): N 121.511 121.511 120.364 1.147 RESID 78 (Y): HA 3.789 3.789 4.063 -0.274 RESID 78 (Y): CA 62.857 62.857 60.629 2.228 RESID 78 (Y): CB 38.369 38.369 37.946 0.423 RESID 78 (Y): H 8.598 8.598 8.693 -0.095 RESID 79 (D): N 117.189 117.189 119.687 -2.498 RESID 79 (D): HA 4.066 4.066 3.991 0.075 RESID 79 (D): CA 57.219 57.219 57.612 -0.393 RESID 79 (D): CB 40.003 40.003 40.852 -0.849 RESID 79 (D): H 9.106 9.106 8.628 0.478 RESID 80 (W): N 123.400 123.400 122.446 0.954 RESID 80 (W): HA 4.160 4.160 4.115 0.045 RESID 80 (W): CA 62.368 62.368 61.409 0.959 RESID 80 (W): CB 29.969 29.969 29.396 0.573 RESID 80 (W): H 7.931 7.931 8.566 -0.635 RESID 81 (L): N 119.674 119.674 118.788 0.886 RESID 81 (L): HA 3.971 3.971 2.538 1.433 RESID 81 (L): CA 58.294 58.294 57.608 0.686 RESID 81 (L): CB 41.818 41.818 41.565 0.254 RESID 81 (L): H 8.814 8.814 7.768 1.046 RESID 82 (I): N 118.746 118.746 119.019 -0.273 RESID 82 (I): HA 3.861 3.861 3.829 0.032 RESID 82 (I): CA 62.734 62.734 64.877 -2.143 RESID 82 (I): CB 36.236 36.236 37.739 -1.503 RESID 82 (I): H 7.886 7.886 7.585 0.301 RESID 83 (K): N 124.819 124.819 119.911 4.908 RESID 83 (K): HA 3.911 3.911 4.065 -0.154 RESID 83 (K): CA 59.643 59.643 57.963 1.680 RESID 83 (K): CB 32.027 32.027 32.504 -0.477 RESID 83 (K): H 8.224 8.224 8.077 0.147 RESID 84 (E): N 115.404 115.404 117.798 -2.394 RESID 84 (E): HA 3.841 3.841 4.335 -0.494 RESID 84 (E): CA 55.582 55.582 54.870 0.712 RESID 84 (E): CB 29.459 29.459 28.722 0.737 RESID 84 (E): H 8.138 8.138 7.279 0.859 RESID 85 (K): N 111.563 111.563 118.593 -7.030 RESID 85 (K): HA 3.820 3.820 4.002 -0.182 RESID 85 (K): CA 57.890 57.890 57.143 0.747 RESID 85 (K): CB 28.005 28.005 30.991 -2.986 RESID 85 (K): H 7.719 7.719 7.559 0.160 RESID 86 (Y): N 116.916 116.916 119.190 -2.274 RESID 86 (Y): HA 4.137 4.137 4.487 -0.350 RESID 86 (Y): CA 61.228 61.228 59.217 2.011 RESID 86 (Y): CB 39.535 39.535 40.283 -0.748 RESID 86 (Y): H 8.521 8.521 7.921 0.600 RESID 87 (A): N 113.715 113.715 117.829 -4.114 RESID 87 (A): HA 4.738 4.738 4.400 0.338 RESID 87 (A): CA 49.121 49.121 50.438 -1.317 RESID 87 (A): CB 23.295 23.295 21.850 1.445 RESID 87 (A): H 6.959 6.959 7.926 -0.967 RESID 88 (D): N 119.344 119.344 120.072 -0.728 RESID 88 (D): HA 4.544 4.544 4.933 -0.389 RESID 88 (D): CA 52.714 52.714 53.057 -0.343 RESID 88 (D): CB 41.845 41.845 42.769 -0.923 RESID 88 (D): H 7.870 7.870 8.739 -0.869 RESID 89 (K): N 125.312 125.312 126.348 -1.036 RESID 89 (K): HA 3.834 3.834 4.080 -0.246 RESID 89 (K): CA 59.409 59.409 59.809 -0.400 RESID 89 (K): CB 32.848 32.848 32.517 0.331 RESID 89 (K): H 8.467 8.467 8.755 -0.288 RESID 90 (L): N 119.899 119.899 120.474 -0.575 RESID 90 (L): HA 4.023 4.023 4.036 -0.013 RESID 90 (L): CA 57.049 57.049 57.975 -0.926 RESID 90 (L): CB 41.099 41.099 41.697 -0.598 RESID 90 (L): H 8.076 8.076 7.951 0.125 RESID 91 (L): N 123.148 123.148 120.355 2.793 RESID 91 (L): HA 3.498 3.498 3.772 -0.274 RESID 91 (L): CA 56.971 56.971 57.808 -0.837 RESID 91 (L): CB 41.823 41.823 41.655 0.168 RESID 91 (L): H 7.120 7.120 7.782 -0.662 RESID 92 (I): N 116.780 116.780 118.634 -1.854 RESID 92 (I): HA 3.265 3.265 3.884 -0.619 RESID 92 (I): CA 65.178 65.178 65.543 -0.365 RESID 92 (I): CB 38.209 38.209 37.828 0.381 RESID 92 (I): H 7.384 7.384 7.803 -0.419 RESID 93 (A): N 117.061 117.061 122.242 -5.181 RESID 93 (A): HA 3.930 3.930 4.071 -0.141 RESID 93 (A): CA 54.839 54.839 55.509 -0.670 RESID 93 (A): CB 18.125 18.125 18.202 -0.077 RESID 93 (A): H 7.437 7.437 8.685 -1.248 RESID 94 (K): N 116.036 116.036 119.149 -3.113 RESID 94 (K): HA 3.803 3.803 3.735 0.068 RESID 94 (K): CA 56.945 56.945 58.696 -1.751 RESID 94 (K): CB 31.047 31.047 31.669 -0.622 RESID 94 (K): H 7.012 7.012 7.841 -0.829 RESID 95 (W): N 118.700 118.700 116.867 1.833 RESID 95 (W): HA 4.814 4.814 4.511 0.303 RESID 95 (W): CA 57.136 57.136 59.513 -2.377 RESID 95 (W): CB 28.171 28.171 28.996 -0.825 RESID 95 (W): H 7.611 7.611 7.589 0.022 RESID 96 (R): N 113.031 113.031 116.471 -3.440 RESID 96 (R): HA 4.233 4.233 4.385 -0.152 RESID 96 (R): CA 56.234 56.234 56.893 -0.659 RESID 96 (R): CB 30.245 30.245 30.398 -0.153 RESID 96 (R): H 7.066 7.066 7.348 -0.282 RESID 97 (K): N 123.252 123.252 120.103 3.149 RESID 97 (K): HA 4.634 4.634 4.238 0.396 RESID 97 (K): CA 54.937 54.937 57.193 -2.256 RESID 97 (K): CB 34.166 34.166 33.001 1.165 RESID 97 (K): H 8.467 8.467 8.262 0.205 RESID 98 (T): N 119.993 119.993 114.090 5.903 RESID 98 (T): HA 4.224 4.224 4.469 -0.245 RESID 98 (T): CA 64.670 64.670 61.687 2.983 RESID 98 (T): CB 69.200 69.200 69.354 -0.154 RESID 98 (T): H 8.329 8.329 8.108 0.221 RESID 99 (G): N 116.645 116.645 113.165 3.480 RESID 99 (G): CA 45.047 45.047 44.932 0.115 RESID 99 (G): H 9.273 9.273 8.673 0.600 RESID 100 (Y): N 120.784 120.784 121.483 -0.699 RESID 100 (Y): HA 4.704 4.704 4.648 0.056 RESID 100 (Y): CA 57.697 57.697 56.402 1.295 RESID 100 (Y): CB 39.413 39.413 36.102 3.311 RESID 100 (Y): H 8.457 8.457 8.015 0.442 RESID 101 (E): N 119.482 119.482 121.509 -2.027 RESID 101 (E): HA 4.601 4.601 4.253 0.348 RESID 101 (E): CA 61.207 61.207 58.410 2.797 RESID 101 (E): CB 29.648 29.648 30.198 -0.550 RESID 101 (E): H 9.836 9.836 7.919 1.917 RESID 102 (K): N 115.179 115.179 120.160 -4.981 RESID 102 (K): HA 4.295 4.295 4.599 -0.304 RESID 102 (K): CA 54.207 54.207 55.233 -1.026 RESID 102 (K): CB 32.489 32.489 32.651 -0.162 RESID 102 (K): H 8.291 8.291 7.905 0.386 RESID 103 (L): N 119.637 119.637 120.002 -0.365 RESID 103 (L): HA 4.385 4.385 4.933 -0.548 RESID 103 (L): CA 56.549 56.549 54.174 2.375 RESID 103 (L): CB 43.864 43.864 44.232 -0.368 RESID 103 (L): H 7.642 7.642 8.058 -0.416 RESID 104 (C): N 129.651 129.651 118.191 11.460 RESID 104 (C): HA 4.498 4.498 5.113 -0.615 RESID 104 (C): CA 58.076 58.076 58.504 -0.428 RESID 104 (C): CB 32.301 32.301 28.194 4.107 RESID 104 (C): H 8.638 8.638 8.928 -0.290 RESID 105 (C): N 120.206 120.206 117.832 2.374 RESID 105 (C): HA 4.806 4.806 4.773 0.033 RESID 105 (C): CA 58.271 58.271 57.023 1.248 RESID 105 (C): CB 32.062 32.062 30.069 1.993 RESID 105 (C): H 8.158 8.158 7.859 0.299 RESID 106 (L): N 115.513 115.513 121.013 -5.500 RESID 106 (L): HA 4.054 4.054 4.219 -0.165 RESID 106 (L): CA 56.110 56.110 56.504 -0.394 RESID 106 (L): CB 41.227 41.227 42.392 -1.165 RESID 106 (L): H 8.466 8.466 8.168 0.298 RESID 107 (R): N 122.711 122.711 118.901 3.810 RESID 107 (R): HA 3.993 3.993 4.349 -0.356 RESID 107 (R): CA 58.311 58.311 56.409 1.902 RESID 107 (R): CB 28.965 28.965 29.077 -0.112 RESID 107 (R): H 8.131 8.131 8.136 -0.005 RESID 108 (C): N 119.055 119.055 116.690 2.365 RESID 108 (C): HA 4.101 4.101 4.727 -0.626 RESID 108 (C): CA 63.936 63.936 59.093 4.843 RESID 108 (C): CB 30.934 30.934 29.989 0.945 RESID 108 (C): H 8.010 8.010 8.132 -0.122 RESID 109 (I): N 107.315 107.315 117.649 -10.334 RESID 109 (I): HA 4.684 4.684 4.000 0.684 RESID 109 (I): CA 60.483 60.483 63.431 -2.948 RESID 109 (I): CB 38.320 38.320 38.040 0.280 RESID 109 (I): H 7.105 7.105 7.883 -0.778 RESID 110 (Q): N 122.468 122.468 118.285 4.183 RESID 110 (Q): HA 4.268 4.268 4.510 -0.242 RESID 110 (Q): CA 55.981 55.981 54.507 1.474 RESID 110 (Q): CB 29.656 29.656 32.130 -2.474 RESID 110 (Q): H 7.156 7.156 7.638 -0.482 RESID 111 (K): N 124.650 124.650 120.948 3.702 RESID 111 (K): HA 4.246 4.246 4.521 -0.275 RESID 111 (K): CA 56.546 56.546 55.561 0.985 RESID 111 (K): CB 32.846 32.846 33.557 -0.711 RESID 111 (K): H 8.522 8.522 8.516 0.006 RESID 112 (N): N 120.972 120.972 119.530 1.442 RESID 112 (N): HA 4.778 4.778 4.885 -0.107 RESID 112 (N): CA 52.902 52.902 53.314 -0.412 RESID 112 (N): CB 39.328 39.328 39.152 0.176 RESID 112 (N): H 8.360 8.360 8.434 -0.074 RESID 113 (E): N 121.710 121.710 121.011 0.699 RESID 113 (E): HA 4.248 4.248 4.647 -0.399 RESID 113 (E): CA 58.611 58.611 55.507 3.104 RESID 113 (E): CB 29.590 29.590 31.522 -1.932 RESID 113 (E): H 9.023 9.023 8.052 0.971 RESID 114 (T): N 112.186 112.186 114.883 -2.697 RESID 114 (T): HA 4.321 4.321 4.643 -0.322 RESID 114 (T): CA 63.161 63.161 61.819 1.341 RESID 114 (T): CB 69.481 69.481 68.530 0.951 RESID 114 (T): H 8.112 8.112 8.378 -0.266 RESID 115 (N): N 119.112 119.112 120.722 -1.610 RESID 115 (N): HA 4.829 4.829 4.855 -0.026 RESID 115 (N): CA 53.110 53.110 53.705 -0.595 RESID 115 (N): CB 38.659 38.659 39.983 -1.323 RESID 115 (N): H 8.047 8.047 8.737 -0.690 RESID 116 (N): N 117.175 117.175 116.349 0.826 RESID 116 (N): HA 4.615 4.615 4.857 -0.242 RESID 116 (N): CA 53.965 53.965 52.537 1.428 RESID 116 (N): CB 38.173 38.173 40.689 -2.516 RESID 116 (N): H 8.364 8.364 8.261 0.103 RESID 117 (G): N 107.294 107.294 108.901 -1.607 RESID 117 (G): CA 45.882 45.882 45.555 0.327 RESID 117 (G): H 8.264 8.264 8.543 -0.279 RESID 118 (S): N 115.475 115.475 121.317 -5.842 RESID 118 (S): HA 4.586 4.586 4.656 -0.070 RESID 118 (S): CA 57.974 57.974 57.625 0.349 RESID 118 (S): CB 64.479 64.479 64.293 0.186 RESID 118 (S): H 7.905 7.905 7.964 -0.059 RESID 119 (T): N 111.360 111.360 118.830 -7.470 RESID 119 (T): HA 4.450 4.450 4.552 -0.102 RESID 119 (T): CA 61.215 61.215 60.678 0.537 RESID 119 (T): CB 70.569 70.569 70.407 0.162 RESID 119 (T): H 8.044 8.044 8.093 -0.049 RESID 120 (C): N 122.708 122.708 122.237 0.471 RESID 120 (C): HA 4.255 4.255 4.448 -0.193 RESID 120 (C): CA 61.469 61.469 59.748 1.721 RESID 120 (C): CB 30.892 30.892 28.288 2.604 RESID 120 (C): H 8.045 8.045 8.251 -0.206 RESID 121 (I): N 132.463 132.463 124.062 8.401 RESID 121 (I): HA 4.025 4.025 3.777 0.248 RESID 121 (I): CA 63.353 63.353 63.181 0.172 RESID 121 (I): CB 38.222 38.222 37.508 0.714 RESID 121 (I): H 8.237 8.237 8.530 -0.293 RESID 122 (C): N 123.931 123.931 118.090 5.841 RESID 122 (C): HA 4.233 4.233 4.204 0.029 RESID 122 (C): CA 60.230 60.230 60.444 -0.214 RESID 122 (C): CB 30.602 30.602 25.974 4.628 RESID 122 (C): H 9.355 9.355 7.558 1.797 RESID 123 (R): N 119.561 119.561 121.035 -1.474 RESID 123 (R): HA 4.150 4.150 4.319 -0.169 RESID 123 (R): CA 53.177 53.177 58.375 -5.198 RESID 123 (R): CB 27.961 27.961 30.421 -2.460 RESID 123 (R): H 7.677 7.677 7.720 -0.043 RESID 124 (V): N 122.794 122.794 120.931 1.863 RESID 124 (V): HA 4.081 4.081 4.110 -0.029 RESID 124 (V): CA 60.647 60.647 59.988 0.659 RESID 124 (V): CB 32.857 32.857 30.876 1.981 RESID 124 (V): H 7.578 7.578 7.463 0.115 RESID 125 (P): HA 4.263 4.263 4.510 -0.247 RESID 125 (P): CA 63.268 63.268 62.127 1.141 RESID 125 (P): CB 32.379 32.379 32.879 -0.500 RESID 126 (R): N 128.350 128.350 119.401 8.949 RESID 126 (R): HA 3.912 3.912 4.035 -0.123 RESID 126 (R): CA 59.653 59.653 59.868 -0.215 RESID 126 (R): CB 29.339 29.339 29.313 0.026 RESID 126 (R): H 9.534 9.534 8.783 0.751 RESID 127 (A): N 119.169 119.169 122.112 -2.943 RESID 127 (A): HA 4.192 4.192 4.418 -0.226 RESID 127 (A): CA 55.227 55.227 55.205 0.022 RESID 127 (A): CB 18.363 18.363 18.167 0.196 RESID 127 (A): H 9.263 9.263 8.478 0.785 RESID 128 (Q): N 117.345 117.345 118.037 -0.692 RESID 128 (Q): HA 4.209 4.209 4.105 0.104 RESID 128 (Q): CA 58.506 58.506 58.896 -0.390 RESID 128 (Q): CB 28.220 28.220 28.308 -0.088 RESID 128 (Q): H 7.448 7.448 8.424 -0.976 RESID 129 (L): N 120.561 120.561 120.435 0.126 RESID 129 (L): HA 4.088 4.088 3.891 0.197 RESID 129 (L): CA 57.952 57.952 58.067 -0.115 RESID 129 (L): CB 41.817 41.817 41.900 -0.083 RESID 129 (L): H 7.622 7.622 7.545 0.077 RESID 130 (E): N 119.122 119.122 118.812 0.310 RESID 130 (E): HA 3.956 3.956 3.889 0.067 RESID 130 (E): CA 59.353 59.353 59.683 -0.330 RESID 130 (E): CB 29.337 29.337 29.348 -0.011 RESID 130 (E): H 8.656 8.656 8.658 -0.002 RESID 131 (E): N 121.469 121.469 119.058 2.411 RESID 131 (E): HA 4.163 4.163 3.984 0.179 RESID 131 (E): CA 59.288 59.288 59.762 -0.474 RESID 131 (E): CB 29.422 29.422 29.548 -0.126 RESID 131 (E): H 7.922 7.922 7.757 0.165 RESID 132 (E): N 119.241 119.241 118.593 0.648 RESID 132 (E): HA 3.998 3.998 4.035 -0.037 RESID 132 (E): CA 59.327 59.327 59.601 -0.274 RESID 132 (E): CB 29.421 29.421 29.077 0.344 RESID 132 (E): H 8.099 8.099 7.657 0.442 RESID 133 (A): N 121.302 121.302 121.622 -0.320 RESID 133 (A): HA 4.053 4.053 4.023 0.030 RESID 133 (A): CA 54.973 54.973 55.077 -0.104 RESID 133 (A): CB 18.154 18.154 18.242 -0.088 RESID 133 (A): H 7.795 7.795 7.592 0.203 RESID 134 (R): N 118.757 118.757 117.251 1.506 RESID 134 (R): HA 4.143 4.143 4.033 0.110 RESID 134 (R): CA 59.438 59.438 59.065 0.373 RESID 134 (R): CB 30.148 30.148 30.312 -0.164 RESID 134 (R): H 8.145 8.145 7.491 0.654 RESID 135 (K): N 119.496 119.496 118.297 1.199 RESID 135 (K): HA 4.073 4.073 4.160 -0.087 RESID 135 (K): CA 59.327 59.327 58.157 1.170 RESID 135 (K): CB 32.539 32.539 32.396 0.143 RESID 135 (K): H 8.036 8.036 7.778 0.258 RESID 136 (K): N 116.645 116.645 117.436 -0.791 RESID 136 (K): HA 4.362 4.362 4.281 0.081 RESID 136 (K): CA 56.575 56.575 56.146 0.429 RESID 136 (K): CB 33.629 33.629 33.502 0.128 RESID 136 (K): H 7.682 7.682 8.027 -0.345 RESID 137 (G): N 109.349 109.349 107.182 2.167 RESID 137 (G): CA 46.358 46.358 45.203 1.155 RESID 137 (G): H 8.064 8.064 8.038 0.026 RESID 138 (T): N 112.870 112.870 113.625 -0.755 RESID 138 (T): HA 4.735 4.735 4.710 0.025 RESID 138 (T): CA 59.308 59.308 60.272 -0.964 RESID 138 (T): CB 70.755 70.755 70.322 0.433 RESID 138 (T): H 8.111 8.111 8.144 -0.033 RESID 139 (Q): N 118.177 118.177 118.612 -0.435 RESID 139 (Q): HA 4.609 4.609 4.720 -0.111 RESID 139 (Q): CA 54.435 54.435 54.643 -0.208 RESID 139 (Q): CB 30.777 30.777 30.922 -0.145 RESID 139 (Q): H 8.227 8.227 8.274 -0.047 RESID 140 (V): N 123.601 123.601 119.069 4.532 RESID 140 (V): HA 3.790 3.790 4.404 -0.614 RESID 140 (V): CA 63.934 63.934 62.306 1.628 RESID 140 (V): CB 32.154 32.154 34.419 -2.264 RESID 140 (V): H 8.839 8.839 8.200 0.639 RESID 141 (S): HA 4.524 4.524 4.625 -0.101 RESID 141 (S): CA 57.841 57.841 57.928 -0.088 RESID 141 (S): CB 64.174 64.174 63.682 0.492 RESID 142 (F): N 123.726 123.726 125.824 -2.098 RESID 142 (F): HA 4.458 4.458 4.853 -0.395 RESID 142 (F): CA 58.673 58.673 58.053 0.620 RESID 142 (F): CB 40.055 40.055 41.080 -1.025 RESID 142 (F): H 7.534 7.534 8.361 -0.827 RESID 143 (H): N 126.548 126.548 119.445 7.103 RESID 143 (H): HA 4.336 4.336 4.346 -0.010 RESID 143 (H): CA 56.837 56.837 56.498 0.339 RESID 143 (H): CB 31.949 31.949 32.437 -0.488 RESID 143 (H): H 8.308 8.308 7.476 0.832 RESID 144 (Q): N 115.094 115.094 116.040 -0.946 RESID 144 (Q): HA 4.433 4.433 4.607 -0.174 RESID 144 (Q): CA 54.210 54.210 53.086 1.124 RESID 144 (Q): CB 32.925 32.925 32.101 0.824 RESID 144 (Q): H 7.203 7.203 6.998 0.205 RESID 145 (C): N 123.088 123.088 118.630 4.458 RESID 145 (C): HA 4.961 4.961 5.065 -0.104 RESID 145 (C): CA 57.978 57.978 57.074 0.904 RESID 145 (C): CB 33.555 33.555 29.668 3.887 RESID 145 (C): H 8.668 8.668 8.463 0.205 RESID 146 (V): N 113.265 113.265 117.990 -4.725 RESID 146 (V): HA 4.238 4.238 4.233 0.005 RESID 146 (V): CA 64.001 64.001 65.486 -1.485 RESID 146 (V): CB 32.157 32.157 32.068 0.089 RESID 146 (V): H 8.198 8.198 8.296 -0.098 RESID 147 (H): N 120.556 120.556 118.505 2.051 RESID 147 (H): HA 4.604 4.604 4.424 0.180 RESID 147 (H): CA 58.708 58.708 58.562 0.146 RESID 147 (H): CB 32.204 32.204 29.282 2.922 RESID 147 (H): H 7.151 7.151 8.248 -1.097 RESID 148 (C): N 112.110 112.110 112.455 -0.345 RESID 148 (C): HA 4.889 4.889 4.757 0.132 RESID 148 (C): CA 57.952 57.952 55.499 2.453 RESID 148 (C): CB 32.956 32.956 30.321 2.635 RESID 148 (C): H 7.413 7.413 7.304 0.109 RESID 149 (G): N 112.797 112.797 108.146 4.651 RESID 149 (G): CA 45.327 45.327 44.363 0.964 RESID 149 (G): H 6.949 6.949 8.276 -1.327 RESID 150 (C): N 127.277 127.277 120.594 6.683 RESID 150 (C): HA 3.932 3.932 4.519 -0.587 RESID 150 (C): CA 61.362 61.362 57.198 4.164 RESID 150 (C): CB 30.632 30.632 29.781 0.851 RESID 150 (C): H 8.240 8.240 7.090 1.150 RESID 151 (R): N 125.476 125.476 127.645 -2.169 RESID 151 (R): HA 4.775 4.775 4.311 0.464 RESID 151 (R): CA 56.164 56.164 54.908 1.256 RESID 151 (R): CB 30.354 30.354 28.729 1.625 RESID 151 (R): H 8.492 8.492 8.617 -0.125 RESID 152 (G): N 117.275 117.275 108.403 8.872 RESID 152 (G): CA 45.523 45.523 45.637 -0.114 RESID 152 (G): H 9.812 9.812 7.661 2.151 RESID 153 (C): N 126.187 126.187 118.858 7.329 RESID 153 (C): HA 4.842 4.842 4.810 0.032 RESID 153 (C): CA 57.130 57.130 55.795 1.335 RESID 153 (C): CB 31.368 31.368 28.061 3.307 RESID 153 (C): H 8.930 8.930 8.203 0.727 RESID 154 (A): N 125.869 125.869 126.262 -0.393 RESID 154 (A): HA 4.159 4.159 4.998 -0.839 RESID 154 (A): CA 53.187 53.187 51.331 1.857 RESID 154 (A): CB 18.937 18.937 21.365 -2.428 RESID 154 (A): H 8.616 8.616 8.361 0.255 RESID 155 (S): N 116.724 116.724 117.734 -1.010 RESID 155 (S): HA 4.283 4.283 4.549 -0.266 RESID 155 (S): CA 60.136 60.136 59.318 0.818 RESID 155 (S): CB 63.575 63.575 64.160 -0.585 RESID 155 (S): H 9.358 9.358 8.793 0.565 RESID 156 (T): N 111.893 111.893 116.079 -4.186 RESID 156 (T): HA 4.358 4.358 4.125 0.233 RESID 156 (T): CA 61.264 61.264 64.839 -3.575 RESID 156 (T): CB 69.999 69.999 69.036 0.963 RESID 156 (T): H 7.638 7.638 8.273 -0.635 N HA C CA CB H RESID 1 (S): 0.556 0.024 ----- 0.491 -1.449 -0.038 RESID 2 (P): ----- -0.041 ----- 0.279 0.383 ----- RESID 3 (R): -3.677 -0.313 ----- 0.588 0.873 -0.099 RESID 4 (I): -0.585 -0.125 ----- -0.107 -1.008 -0.092 RESID 5 (K): -1.686 -0.217 ----- 0.348 -0.551 -0.035 RESID 6 (T): 0.759 -0.365 ----- 0.031 0.201 -0.233 RESID 7 (R): -1.823 -0.141 ----- -0.130 -0.773 -0.428 RESID 8 (R): 1.820 -0.172 ----- -0.252 0.421 0.196 RESID 9 (S): 1.711 -0.309 ----- 0.793 -1.101 0.089 RESID 10 (K): -0.558 -0.260 ----- 0.342 -0.800 -0.264 RESID 11 (P): ----- -0.422 ----- 0.347 -0.421 ----- RESID 12 (A): 1.504 0.503 ----- -0.072 0.879 -0.095 RESID 13 (P): ----- -0.098 ----- -0.162 2.084 ----- RESID 14 (D): -3.760 0.101 ----- 1.063 0.901 0.074 RESID 15 (G): 4.887 ----- ----- 0.065 ----- 0.825 RESID 16 (F): 0.354 -0.343 ----- 1.733 0.552 0.127 RESID 17 (E): -3.553 -0.063 ----- -0.386 -0.508 0.337 RESID 18 (K): -1.765 0.105 ----- -0.351 -0.057 -0.523 RESID 19 (I): -0.402 -0.032 ----- 1.090 0.832 -0.600 RESID 20 (K): 1.775 -0.244 ----- 1.126 -0.259 0.190 RESID 21 (P): ----- -0.254 ----- 1.613 -0.741 ----- RESID 22 (T): -0.257 -0.211 ----- 0.132 0.173 -0.849 RESID 23 (L): -0.406 0.437 ----- 0.987 -1.349 0.407 RESID 24 (T): 4.999 0.146 ----- -0.104 0.414 1.651 RESID 25 (D): 1.649 0.083 ----- 0.896 -0.058 0.005 RESID 26 (F): -2.256 0.279 ----- 0.659 0.666 -0.073 RESID 27 (E): 1.709 0.048 ----- 0.183 0.664 0.065 RESID 28 (I): 2.668 -0.161 ----- 0.540 -0.252 0.866 RESID 29 (Q): -1.057 0.031 ----- 0.603 1.058 0.709 RESID 30 (L): 1.354 -0.119 ----- 0.545 0.180 -0.111 RESID 31 (R): 1.835 0.086 ----- -0.149 0.675 0.184 RESID 32 (D): -1.064 0.117 ----- -1.052 -0.190 0.652 RESID 33 (A): -0.027 0.230 ----- -0.923 0.390 0.552 RESID 34 (Q): -2.877 0.225 ----- -2.441 1.213 -0.487 RESID 35 (K): 2.353 0.009 ----- -0.594 0.554 -0.268 RESID 36 (D): 0.622 0.216 ----- -2.020 0.162 -0.014 RESID 37 (K): 5.037 0.182 ----- -0.997 -1.061 0.551 RESID 38 (S): 1.204 0.277 ----- 0.683 1.878 0.592 RESID 39 (S): 2.305 0.309 ----- -1.582 -0.164 -0.249 RESID 40 (K): 0.906 0.050 ----- -0.113 1.177 -0.194 RESID 41 (L): -1.718 -0.182 ----- -0.015 -0.998 -0.235 RESID 42 (A): 2.378 -0.325 ----- 1.301 -0.988 0.023 RESID 43 (A): 1.691 -0.358 ----- 1.340 -0.459 0.220 RESID 44 (K): 0.512 0.410 ----- -0.324 1.023 -0.226 RESID 45 (S): 2.329 0.113 ----- -0.790 0.606 -0.277 RESID 46 (N): 0.499 0.134 ----- -1.516 -0.186 -0.048 RESID 47 (E): 0.856 0.248 ----- -0.108 0.071 -0.147 RESID 48 (Q): 0.698 0.181 ----- 0.076 0.773 0.494 RESID 49 (L): -0.386 0.197 ----- -0.372 -0.474 -0.271 RESID 50 (W): 0.241 0.143 ----- -0.336 0.808 -0.001 RESID 51 (E): 0.860 0.061 ----- 0.395 0.304 0.423 RESID 52 (I): -0.941 -0.062 ----- 0.339 0.459 0.555 RESID 53 (M): 0.811 0.361 ----- -0.505 -0.120 0.272 RESID 54 (Q): 1.493 0.356 ----- 0.538 -1.100 0.365 RESID 55 (L): 3.074 0.149 ----- 0.709 0.824 0.238 RESID 56 (H): 0.431 0.115 ----- 0.563 0.901 0.614 RESID 57 (H): 1.966 -0.231 ----- 1.948 -1.434 0.359 RESID 58 (Q): 0.032 0.050 ----- -0.013 0.508 0.905 RESID 59 (R): 2.371 -0.183 ----- 0.422 ----- 0.284 RESID 60 (S): -0.219 0.245 ----- 2.776 0.656 -0.402 RESID 61 (R): 1.595 0.173 ----- -0.792 -1.167 1.147 RESID 62 (Y): 3.279 0.390 ----- -1.000 -0.356 0.191 RESID 63 (I): 0.839 -0.182 ----- 0.164 -0.136 -0.923 RESID 64 (Y): -1.007 0.347 ----- -0.906 1.242 0.062 RESID 65 (T): -0.519 -0.453 ----- -1.259 0.025 0.145 RESID 66 (L): 1.741 -0.495 ----- 0.360 2.193 0.671 RESID 67 (Y): -4.167 0.286 ----- -0.594 0.946 -0.004 RESID 68 (Y): -1.581 -0.554 ----- 2.212 -0.589 0.036 RESID 69 (K): -3.029 0.115 ----- -0.304 -1.807 -0.491 RESID 70 (R): -3.818 0.052 ----- -0.724 0.271 0.254 RESID 71 (K): -0.748 0.271 ----- 0.144 -1.373 -0.951 RESID 72 (A): -3.799 -0.014 ----- 0.750 1.878 0.974 RESID 73 (I): -10.059 ----- ----- ----- 1.859 -0.295 RESID 74 (S): 1.259 -0.375 ----- -0.044 0.556 0.411 RESID 75 (K): -3.487 -0.347 ----- -0.597 -0.123 -0.078 RESID 76 (D): -3.264 -0.001 ----- 0.053 0.140 -0.375 RESID 77 (L): 0.213 0.023 ----- -0.008 ----- 0.548 RESID 78 (Y): 1.147 -0.274 ----- 2.228 0.423 -0.095 RESID 79 (D): -2.498 0.075 ----- -0.393 -0.849 0.478 RESID 80 (W): 0.954 0.045 ----- 0.959 0.573 -0.635 RESID 81 (L): 0.886 1.433 ----- 0.686 0.254 1.046 RESID 82 (I): -0.273 0.032 ----- -2.143 -1.503 0.301 RESID 83 (K): 4.908 -0.154 ----- 1.680 -0.477 0.147 RESID 84 (E): -2.394 -0.494 ----- 0.712 0.737 0.859 RESID 85 (K): -7.030 -0.182 ----- 0.747 -2.986 0.160 RESID 86 (Y): -2.274 -0.350 ----- 2.011 -0.748 0.600 RESID 87 (A): -4.114 0.338 ----- -1.317 1.445 -0.967 RESID 88 (D): -0.728 -0.389 ----- -0.343 -0.923 -0.869 RESID 89 (K): -1.036 -0.246 ----- -0.400 0.331 -0.288 RESID 90 (L): -0.575 -0.013 ----- -0.926 -0.598 0.125 RESID 91 (L): 2.793 -0.274 ----- -0.837 0.168 -0.662 RESID 92 (I): -1.854 -0.619 ----- -0.365 0.381 -0.419 RESID 93 (A): -5.181 -0.141 ----- -0.670 -0.077 -1.248 RESID 94 (K): -3.113 0.068 ----- -1.751 -0.622 -0.829 RESID 95 (W): 1.833 0.303 ----- -2.377 -0.825 0.022 RESID 96 (R): -3.440 -0.152 ----- -0.659 -0.153 -0.282 RESID 97 (K): 3.149 0.396 ----- -2.256 1.165 0.205 RESID 98 (T): 5.903 -0.245 ----- 2.983 -0.154 0.221 RESID 99 (G): 3.480 ----- ----- 0.115 ----- 0.600 RESID 100 (Y): -0.699 0.056 ----- 1.295 3.311 0.442 RESID 101 (E): -2.027 0.348 ----- 2.797 -0.550 1.917 RESID 102 (K): -4.981 -0.304 ----- -1.026 -0.162 0.386 RESID 103 (L): -0.365 -0.548 ----- 2.375 -0.368 -0.416 RESID 104 (C): 11.460 -0.615 ----- -0.428 4.107 -0.290 RESID 105 (C): 2.374 0.033 ----- 1.248 1.993 0.299 RESID 106 (L): -5.500 -0.165 ----- -0.394 -1.165 0.298 RESID 107 (R): 3.810 -0.356 ----- 1.902 -0.112 -0.005 RESID 108 (C): 2.365 -0.626 ----- 4.843 0.945 -0.122 RESID 109 (I): -10.334 0.684 ----- -2.948 0.280 -0.778 RESID 110 (Q): 4.183 -0.242 ----- 1.474 -2.474 -0.482 RESID 111 (K): 3.702 -0.275 ----- 0.985 -0.711 0.006 RESID 112 (N): 1.442 -0.107 ----- -0.412 0.176 -0.074 RESID 113 (E): 0.699 -0.399 ----- 3.104 -1.932 0.971 RESID 114 (T): -2.697 -0.322 ----- 1.341 0.951 -0.266 RESID 115 (N): -1.610 -0.026 ----- -0.595 -1.323 -0.690 RESID 116 (N): 0.826 -0.242 ----- 1.428 -2.516 0.103 RESID 117 (G): -1.607 ----- ----- 0.327 ----- -0.279 RESID 118 (S): -5.842 -0.070 ----- 0.349 0.186 -0.059 RESID 119 (T): -7.470 -0.102 ----- 0.537 0.162 -0.049 RESID 120 (C): 0.471 -0.193 ----- 1.721 2.604 -0.206 RESID 121 (I): 8.401 0.248 ----- 0.172 0.714 -0.293 RESID 122 (C): 5.841 0.029 ----- -0.214 4.628 1.797 RESID 123 (R): -1.474 -0.169 ----- -5.198 -2.460 -0.043 RESID 124 (V): 1.863 -0.029 ----- 0.659 1.981 0.115 RESID 125 (P): ----- -0.247 ----- 1.141 -0.500 ----- RESID 126 (R): 8.949 -0.123 ----- -0.215 0.026 0.751 RESID 127 (A): -2.943 -0.226 ----- 0.022 0.196 0.785 RESID 128 (Q): -0.692 0.104 ----- -0.390 -0.088 -0.976 RESID 129 (L): 0.126 0.197 ----- -0.115 -0.083 0.077 RESID 130 (E): 0.310 0.067 ----- -0.330 -0.011 -0.002 RESID 131 (E): 2.411 0.179 ----- -0.474 -0.126 0.165 RESID 132 (E): 0.648 -0.037 ----- -0.274 0.344 0.442 RESID 133 (A): -0.320 0.030 ----- -0.104 -0.088 0.203 RESID 134 (R): 1.506 0.110 ----- 0.373 -0.164 0.654 RESID 135 (K): 1.199 -0.087 ----- 1.170 0.143 0.258 RESID 136 (K): -0.791 0.081 ----- 0.429 0.128 -0.345 RESID 137 (G): 2.167 ----- ----- 1.155 ----- 0.026 RESID 138 (T): -0.755 0.025 ----- -0.964 0.433 -0.033 RESID 139 (Q): -0.435 -0.111 ----- -0.208 -0.145 -0.047 RESID 140 (V): 4.532 -0.614 ----- 1.628 -2.264 0.639 RESID 141 (S): ----- -0.101 ----- -0.088 0.492 ----- RESID 142 (F): -2.098 -0.395 ----- 0.620 -1.025 -0.827 RESID 143 (H): 7.103 -0.010 ----- 0.339 -0.488 0.832 RESID 144 (Q): -0.946 -0.174 ----- 1.124 0.824 0.205 RESID 145 (C): 4.458 -0.104 ----- 0.904 3.887 0.205 RESID 146 (V): -4.725 0.005 ----- -1.485 0.089 -0.098 RESID 147 (H): 2.051 0.180 ----- 0.146 2.922 -1.097 RESID 148 (C): -0.345 0.132 ----- 2.453 2.635 0.109 RESID 149 (G): 4.651 ----- ----- 0.964 ----- -1.327 RESID 150 (C): 6.683 -0.587 ----- 4.164 0.851 1.150 RESID 151 (R): -2.169 0.464 ----- 1.256 1.625 -0.125 RESID 152 (G): 8.872 ----- ----- -0.114 ----- 2.151 RESID 153 (C): 7.329 0.032 ----- 1.335 3.307 0.727 RESID 154 (A): -0.393 -0.839 ----- 1.857 -2.428 0.255 RESID 155 (S): -1.010 -0.266 ----- 0.818 -0.585 0.565 RESID 156 (T): -4.186 0.233 ----- -3.575 0.963 -0.635 DATA CS_STAT_INFO N RMS: 3.350 ppm Count: 150 Average Difference: -0.262 +/- 3.351 ppm DATA CS_STAT_INFO HA RMS: 0.329 ppm Count: 163 Average Difference: 0.031 +/- 0.328 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.313 ppm Count: 156 Average Difference: -0.213 +/- 1.300 ppm DATA CS_STAT_INFO CB RMS: 1.254 ppm Count: 148 Average Difference: -0.169 +/- 1.247 ppm DATA CS_STAT_INFO HN RMS: 0.581 ppm Count: 150 Average Difference: -0.089 +/- 0.576 ppm ############################################################################ For conformer 35: Atom Original Corrected SPARTA Difference RESID 0 (G): CA 43.750 43.750 44.546 -0.796 RESID 1 (S): N 117.201 117.201 116.963 0.238 RESID 1 (S): HA 4.809 4.809 4.654 0.155 RESID 1 (S): CA 56.525 56.525 56.708 -0.183 RESID 1 (S): CB 63.385 63.385 64.061 -0.676 RESID 1 (S): H 8.381 8.381 8.290 0.091 RESID 2 (P): HA 4.468 4.468 4.744 -0.276 RESID 2 (P): CA 63.292 63.292 62.667 0.625 RESID 2 (P): CB 32.174 32.174 32.297 -0.123 RESID 3 (R): N 121.649 121.649 118.935 2.714 RESID 3 (R): HA 4.324 4.324 4.631 -0.307 RESID 3 (R): CA 56.226 56.226 55.650 0.576 RESID 3 (R): CB 30.732 30.732 31.753 -1.021 RESID 3 (R): H 8.428 8.428 8.338 0.090 RESID 4 (I): N 122.500 122.500 123.022 -0.522 RESID 4 (I): HA 4.181 4.181 4.367 -0.186 RESID 4 (I): CA 60.943 60.943 60.679 0.264 RESID 4 (I): CB 38.751 38.751 39.578 -0.827 RESID 4 (I): H 8.165 8.165 8.378 -0.213 RESID 5 (K): N 126.237 126.237 124.428 1.809 RESID 5 (K): HA 4.402 4.402 4.652 -0.250 RESID 5 (K): CA 56.422 56.422 55.817 0.605 RESID 5 (K): CB 33.130 33.130 34.176 -1.046 RESID 5 (K): H 8.500 8.500 8.484 0.016 RESID 6 (T): N 116.495 116.495 113.988 2.507 RESID 6 (T): HA 4.323 4.323 3.987 0.336 RESID 6 (T): CA 61.918 61.918 63.008 -1.090 RESID 6 (T): CB 69.963 69.963 69.050 0.913 RESID 6 (T): H 8.194 8.194 8.376 -0.182 RESID 7 (R): N 124.128 124.128 120.968 3.160 RESID 7 (R): HA 4.396 4.396 4.479 -0.083 RESID 7 (R): CA 56.128 56.128 55.910 0.217 RESID 7 (R): CB 30.953 30.953 30.985 -0.032 RESID 7 (R): H 8.458 8.458 8.341 0.117 RESID 8 (R): N 123.384 123.384 123.520 -0.136 RESID 8 (R): HA 4.424 4.424 4.514 -0.090 RESID 8 (R): CA 56.011 56.011 55.997 0.014 RESID 8 (R): CB 31.058 31.058 30.494 0.564 RESID 8 (R): H 8.526 8.526 8.594 -0.068 RESID 9 (S): N 118.446 118.446 115.506 2.940 RESID 9 (S): HA 4.473 4.473 4.772 -0.299 RESID 9 (S): CA 58.568 58.568 57.495 1.073 RESID 9 (S): CB 63.986 63.986 63.504 0.482 RESID 9 (S): H 8.450 8.450 8.237 0.213 RESID 10 (K): N 124.117 124.117 124.070 0.047 RESID 10 (K): HA 4.673 4.673 4.922 -0.249 RESID 10 (K): CA 54.412 54.412 53.432 0.980 RESID 10 (K): CB 32.693 32.693 34.060 -1.367 RESID 10 (K): H 8.426 8.426 8.595 -0.169 RESID 11 (P): HA 4.360 4.360 4.418 -0.058 RESID 11 (P): CA 62.861 62.861 62.397 0.464 RESID 11 (P): CB 32.106 32.106 32.121 -0.015 RESID 12 (A): N 124.420 124.420 122.444 1.976 RESID 12 (A): HA 2.889 2.889 3.305 -0.416 RESID 12 (A): CA 49.735 49.735 49.121 0.614 RESID 12 (A): CB 18.066 18.066 17.110 0.956 RESID 12 (A): H 7.890 7.890 7.807 0.083 RESID 13 (P): HA 4.207 4.207 4.438 -0.231 RESID 13 (P): CA 62.111 62.111 61.878 0.233 RESID 13 (P): CB 32.582 32.582 32.488 0.094 RESID 14 (D): N 119.535 119.535 119.996 -0.461 RESID 14 (D): HA 4.379 4.379 4.295 0.084 RESID 14 (D): CA 56.427 56.427 57.389 -0.962 RESID 14 (D): CB 41.177 41.177 40.727 0.450 RESID 14 (D): H 8.206 8.206 8.642 -0.436 RESID 15 (G): N 113.273 113.273 107.747 5.526 RESID 15 (G): CA 45.146 45.146 46.733 -1.587 RESID 15 (G): H 8.723 8.723 8.453 0.270 RESID 16 (F): N 123.113 123.113 122.591 0.522 RESID 16 (F): HA 4.125 4.125 4.262 -0.137 RESID 16 (F): CA 60.715 60.715 59.487 1.228 RESID 16 (F): CB 39.639 39.639 39.065 0.574 RESID 16 (F): H 8.127 8.127 8.261 -0.134 RESID 17 (E): N 115.695 115.695 119.400 -3.705 RESID 17 (E): HA 3.768 3.768 3.793 -0.025 RESID 17 (E): CA 59.234 59.234 59.430 -0.196 RESID 17 (E): CB 28.495 28.495 29.293 -0.798 RESID 17 (E): H 9.088 9.088 8.254 0.834 RESID 18 (K): N 115.887 115.887 117.827 -1.940 RESID 18 (K): HA 4.165 4.165 4.076 0.089 RESID 18 (K): CA 58.249 58.249 58.899 -0.650 RESID 18 (K): CB 32.725 32.725 32.822 -0.097 RESID 18 (K): H 7.285 7.285 7.776 -0.491 RESID 19 (I): N 110.277 110.277 111.228 -0.951 RESID 19 (I): HA 4.722 4.722 4.679 0.043 RESID 19 (I): CA 61.093 61.093 59.883 1.210 RESID 19 (I): CB 39.139 39.139 38.122 1.017 RESID 19 (I): H 7.031 7.031 7.494 -0.463 RESID 20 (K): N 124.540 124.540 122.596 1.944 RESID 20 (K): HA 3.603 3.603 3.793 -0.190 RESID 20 (K): CA 60.917 60.917 60.007 0.910 RESID 20 (K): CB 30.210 30.210 30.633 -0.423 RESID 20 (K): H 7.666 7.666 7.544 0.122 RESID 21 (P): HA 4.292 4.292 4.614 -0.322 RESID 21 (P): CA 66.990 66.990 65.251 1.739 RESID 21 (P): CB 30.779 30.779 31.507 -0.728 RESID 22 (T): N 114.917 114.917 115.384 -0.467 RESID 22 (T): HA 3.866 3.866 4.076 -0.210 RESID 22 (T): CA 66.575 66.575 66.699 -0.124 RESID 22 (T): CB 68.731 68.731 68.228 0.504 RESID 22 (T): H 7.331 7.331 8.449 -1.118 RESID 23 (L): N 120.152 120.152 120.325 -0.173 RESID 23 (L): HA 4.397 4.397 4.101 0.296 RESID 23 (L): CA 58.740 58.740 57.767 0.974 RESID 23 (L): CB 40.489 40.489 41.835 -1.346 RESID 23 (L): H 7.991 7.991 7.612 0.379 RESID 24 (T): N 119.365 119.365 115.269 4.096 RESID 24 (T): HA 4.095 4.095 3.906 0.189 RESID 24 (T): CA 66.834 66.834 66.631 0.203 RESID 24 (T): CB 68.614 68.614 68.274 0.340 RESID 24 (T): H 9.175 9.175 7.569 1.606 RESID 25 (D): N 122.865 122.865 122.230 0.635 RESID 25 (D): HA 4.483 4.483 4.340 0.143 RESID 25 (D): CA 58.158 58.158 57.271 0.887 RESID 25 (D): CB 40.329 40.329 40.680 -0.351 RESID 25 (D): H 7.714 7.714 7.708 0.006 RESID 26 (F): N 116.182 116.182 118.689 -2.507 RESID 26 (F): HA 4.457 4.457 4.174 0.283 RESID 26 (F): CA 62.531 62.531 61.506 1.025 RESID 26 (F): CB 39.468 39.468 38.841 0.627 RESID 26 (F): H 7.816 7.816 7.871 -0.055 RESID 27 (E): N 120.107 120.107 119.002 1.105 RESID 27 (E): HA 4.113 4.113 4.042 0.071 RESID 27 (E): CA 59.852 59.852 59.754 0.098 RESID 27 (E): CB 29.692 29.692 29.129 0.563 RESID 27 (E): H 8.068 8.068 7.907 0.161 RESID 28 (I): N 121.494 121.494 120.082 1.412 RESID 28 (I): HA 3.718 3.718 3.710 0.008 RESID 28 (I): CA 65.002 65.002 65.023 -0.021 RESID 28 (I): CB 38.023 38.023 37.895 0.128 RESID 28 (I): H 8.531 8.531 7.551 0.980 RESID 29 (Q): N 118.941 118.941 119.850 -0.909 RESID 29 (Q): HA 4.180 4.180 4.048 0.132 RESID 29 (Q): CA 59.507 59.507 58.514 0.993 RESID 29 (Q): CB 29.783 29.783 28.579 1.204 RESID 29 (Q): H 8.117 8.117 7.449 0.668 RESID 30 (L): N 121.724 121.724 120.977 0.747 RESID 30 (L): HA 4.032 4.032 3.981 0.051 RESID 30 (L): CA 58.333 58.333 58.329 0.004 RESID 30 (L): CB 42.339 42.339 41.851 0.488 RESID 30 (L): H 8.677 8.677 8.588 0.089 RESID 31 (R): N 120.629 120.629 119.315 1.314 RESID 31 (R): HA 4.105 4.105 3.875 0.230 RESID 31 (R): CA 59.340 59.340 60.500 -1.160 RESID 31 (R): CB 30.044 30.044 29.733 0.311 RESID 31 (R): H 8.227 8.227 8.654 -0.427 RESID 32 (D): N 120.233 120.233 119.961 0.272 RESID 32 (D): HA 4.484 4.484 4.486 -0.002 RESID 32 (D): CA 57.199 57.199 57.449 -0.250 RESID 32 (D): CB 40.202 40.202 40.528 -0.326 RESID 32 (D): H 8.407 8.407 7.757 0.650 RESID 33 (A): N 121.939 121.939 121.980 -0.041 RESID 33 (A): HA 4.321 4.321 3.945 0.376 RESID 33 (A): CA 54.207 54.207 55.155 -0.948 RESID 33 (A): CB 18.738 18.738 18.464 0.274 RESID 33 (A): H 8.057 8.057 7.489 0.568 RESID 34 (Q): N 114.736 114.736 117.350 -2.614 RESID 34 (Q): HA 4.248 4.248 4.082 0.166 RESID 34 (Q): CA 56.567 56.567 58.846 -2.279 RESID 34 (Q): CB 29.743 29.743 28.798 0.945 RESID 34 (Q): H 7.746 7.746 8.733 -0.987 RESID 35 (K): N 120.534 120.534 118.835 1.699 RESID 35 (K): HA 4.232 4.232 4.296 -0.064 RESID 35 (K): CA 57.427 57.427 58.336 -0.909 RESID 35 (K): CB 32.887 32.887 32.850 0.037 RESID 35 (K): H 7.570 7.570 8.180 -0.610 RESID 36 (D): N 120.943 120.943 119.700 1.243 RESID 36 (D): HA 4.595 4.595 4.513 0.082 RESID 36 (D): CA 54.983 54.983 56.901 -1.918 RESID 36 (D): CB 41.129 41.129 40.808 0.321 RESID 36 (D): H 8.375 8.375 8.479 -0.104 RESID 37 (K): N 122.598 122.598 119.865 2.733 RESID 37 (K): HA 4.365 4.365 4.103 0.262 RESID 37 (K): CA 56.725 56.725 58.751 -2.026 RESID 37 (K): CB 32.823 32.823 32.530 0.293 RESID 37 (K): H 8.446 8.446 7.876 0.570 RESID 38 (S): N 115.849 115.849 111.728 4.121 RESID 38 (S): HA 4.423 4.423 4.584 -0.161 RESID 38 (S): CA 59.193 59.193 58.118 1.075 RESID 38 (S): CB 63.744 63.744 63.656 0.088 RESID 38 (S): H 8.392 8.392 7.807 0.585 RESID 39 (S): N 117.258 117.258 115.972 1.286 RESID 39 (S): HA 4.445 4.445 4.580 -0.136 RESID 39 (S): CA 58.933 58.933 58.616 0.317 RESID 39 (S): CB 63.711 63.711 64.448 -0.737 RESID 39 (S): H 8.283 8.283 7.906 0.377 RESID 40 (K): N 122.427 122.427 122.471 -0.044 RESID 40 (K): HA 4.321 4.321 4.535 -0.214 RESID 40 (K): CA 56.847 56.847 55.653 1.194 RESID 40 (K): CB 32.764 32.764 33.761 -0.997 RESID 40 (K): H 8.263 8.263 8.069 0.194 RESID 41 (L): N 121.281 121.281 124.910 -3.629 RESID 41 (L): HA 4.308 4.308 4.586 -0.278 RESID 41 (L): CA 55.335 55.335 55.099 0.236 RESID 41 (L): CB 42.212 42.212 41.965 0.247 RESID 41 (L): H 8.068 8.068 8.697 -0.629 RESID 42 (A): N 123.964 123.964 126.014 -2.050 RESID 42 (A): HA 4.274 4.274 4.524 -0.250 RESID 42 (A): CA 52.851 52.851 52.471 0.380 RESID 42 (A): CB 19.135 19.135 19.210 -0.075 RESID 42 (A): H 8.111 8.111 8.470 -0.359 RESID 43 (A): N 122.146 122.146 121.845 0.301 RESID 43 (A): HA 4.297 4.297 4.556 -0.259 RESID 43 (A): CA 52.727 52.727 51.570 1.157 RESID 43 (A): CB 19.318 19.318 19.920 -0.602 RESID 43 (A): H 8.101 8.101 7.632 0.469 RESID 44 (K): N 119.454 119.454 123.268 -3.814 RESID 44 (K): HA 4.349 4.349 3.998 0.351 RESID 44 (K): CA 56.267 56.267 56.239 0.028 RESID 44 (K): CB 32.825 32.825 32.264 0.561 RESID 44 (K): H 8.198 8.198 8.651 -0.453 RESID 45 (S): N 116.660 116.660 118.101 -1.441 RESID 45 (S): HA 4.368 4.368 4.328 0.040 RESID 45 (S): CA 58.477 58.477 59.449 -0.972 RESID 45 (S): CB 64.063 64.063 63.928 0.135 RESID 45 (S): H 8.251 8.251 8.338 -0.087 RESID 46 (N): N 120.516 120.516 120.173 0.343 RESID 46 (N): HA 4.361 4.361 4.171 0.190 RESID 46 (N): CA 54.657 54.657 55.936 -1.279 RESID 46 (N): CB 37.649 37.649 37.736 -0.087 RESID 46 (N): H 8.498 8.498 8.506 -0.008 RESID 47 (E): N 117.964 117.964 117.906 0.058 RESID 47 (E): HA 3.350 3.350 3.181 0.169 RESID 47 (E): CA 59.213 59.213 58.936 0.277 RESID 47 (E): CB 28.998 28.998 28.864 0.134 RESID 47 (E): H 8.016 8.016 8.236 -0.220 RESID 48 (Q): N 119.468 119.468 119.529 -0.061 RESID 48 (Q): HA 4.250 4.250 4.152 0.098 RESID 48 (Q): CA 58.529 58.529 58.512 0.017 RESID 48 (Q): CB 28.902 28.902 28.616 0.286 RESID 48 (Q): H 7.892 7.892 7.330 0.562 RESID 49 (L): N 120.145 120.145 119.860 0.285 RESID 49 (L): HA 4.232 4.232 3.977 0.255 RESID 49 (L): CA 57.479 57.479 57.865 -0.386 RESID 49 (L): CB 41.391 41.391 41.970 -0.579 RESID 49 (L): H 7.699 7.699 7.380 0.319 RESID 50 (W): N 119.596 119.596 116.951 2.645 RESID 50 (W): HA 4.520 4.520 4.466 0.054 RESID 50 (W): CA 58.353 58.353 57.453 0.900 RESID 50 (W): CB 28.880 28.880 27.879 1.001 RESID 50 (W): H 8.385 8.385 7.764 0.621 RESID 51 (E): N 119.362 119.362 118.732 0.630 RESID 51 (E): HA 4.145 4.145 4.133 0.012 RESID 51 (E): CA 60.035 60.035 59.690 0.345 RESID 51 (E): CB 29.675 29.675 29.114 0.561 RESID 51 (E): H 8.223 8.223 7.854 0.369 RESID 52 (I): N 119.018 119.018 120.208 -1.190 RESID 52 (I): HA 3.673 3.673 3.709 -0.036 RESID 52 (I): CA 65.511 65.511 65.167 0.344 RESID 52 (I): CB 38.532 38.532 38.069 0.463 RESID 52 (I): H 7.801 7.801 7.630 0.171 RESID 53 (M): N 118.133 118.133 116.291 1.842 RESID 53 (M): HA 4.452 4.452 4.037 0.415 RESID 53 (M): CA 58.216 58.216 58.430 -0.214 RESID 53 (M): CB 31.838 31.838 31.451 0.387 RESID 53 (M): H 8.411 8.411 7.509 0.902 RESID 54 (Q): N 120.855 120.855 118.468 2.387 RESID 54 (Q): HA 4.333 4.333 4.066 0.267 RESID 54 (Q): CA 59.004 59.004 58.935 0.069 RESID 54 (Q): CB 27.824 27.824 28.592 -0.768 RESID 54 (Q): H 8.860 8.860 8.101 0.759 RESID 55 (L): N 122.788 122.788 119.354 3.434 RESID 55 (L): HA 4.302 4.302 4.353 -0.051 RESID 55 (L): CA 58.685 58.685 57.438 1.247 RESID 55 (L): CB 42.695 42.695 40.864 1.831 RESID 55 (L): H 8.298 8.298 7.891 0.407 RESID 56 (H): N 118.426 118.426 118.194 0.232 RESID 56 (H): HA 4.317 4.317 4.253 0.064 RESID 56 (H): CA 60.732 60.732 60.040 0.692 RESID 56 (H): CB 30.530 30.530 29.645 0.885 RESID 56 (H): H 8.416 8.416 7.793 0.623 RESID 57 (H): N 121.197 121.197 119.263 1.934 RESID 57 (H): HA 4.318 4.318 4.521 -0.203 RESID 57 (H): CA 60.739 60.739 58.591 2.148 RESID 57 (H): CB 28.726 28.726 30.180 -1.454 RESID 57 (H): H 8.608 8.608 8.016 0.592 RESID 58 (Q): N 118.739 118.739 118.619 0.120 RESID 58 (Q): HA 4.202 4.202 4.155 0.047 RESID 58 (Q): CA 59.507 59.507 59.038 0.469 RESID 58 (Q): CB 29.111 29.111 28.420 0.691 RESID 58 (Q): H 9.206 9.206 8.047 1.159 RESID 59 (R): N 122.498 122.498 119.410 3.088 RESID 59 (R): HA 3.437 3.437 3.912 -0.475 RESID 59 (R): CA 60.361 60.361 58.637 1.724 RESID 59 (R): H 8.623 8.623 8.472 0.151 RESID 60 (S): N 114.930 114.930 115.512 -0.582 RESID 60 (S): HA 4.515 4.515 4.295 0.220 RESID 60 (S): CA 64.832 64.832 62.153 2.679 RESID 60 (S): CB 63.583 63.583 63.086 0.497 RESID 60 (S): H 7.993 7.993 8.273 -0.280 RESID 61 (R): N 124.417 124.417 122.698 1.719 RESID 61 (R): HA 4.204 4.204 4.108 0.096 RESID 61 (R): CA 58.852 58.852 59.121 -0.269 RESID 61 (R): CB 29.077 29.077 29.845 -0.767 RESID 61 (R): H 9.569 9.569 8.387 1.182 RESID 62 (Y): N 124.484 124.484 121.074 3.410 RESID 62 (Y): HA 4.676 4.676 4.329 0.347 RESID 62 (Y): CA 61.006 61.006 62.108 -1.102 RESID 62 (Y): CB 38.392 38.392 38.767 -0.375 RESID 62 (Y): H 8.622 8.622 8.253 0.369 RESID 63 (I): N 119.789 119.789 119.105 0.684 RESID 63 (I): HA 3.492 3.492 3.798 -0.306 RESID 63 (I): CA 65.693 65.693 65.613 0.080 RESID 63 (I): CB 38.023 38.023 38.247 -0.224 RESID 63 (I): H 7.588 7.588 8.595 -1.007 RESID 64 (Y): N 120.485 120.485 121.270 -0.785 RESID 64 (Y): HA 4.577 4.577 4.318 0.259 RESID 64 (Y): CA 61.759 61.759 62.501 -0.742 RESID 64 (Y): CB 39.772 39.772 38.803 0.969 RESID 64 (Y): H 9.166 9.166 9.207 -0.041 RESID 65 (T): N 117.072 117.072 117.191 -0.119 RESID 65 (T): HA 3.562 3.562 4.050 -0.487 RESID 65 (T): CA 67.016 67.016 67.748 -0.731 RESID 65 (T): CB 68.711 68.711 68.906 -0.195 RESID 65 (T): H 8.987 8.987 8.913 0.074 RESID 66 (L): N 122.107 122.107 120.462 1.645 RESID 66 (L): HA 3.782 3.782 4.272 -0.490 RESID 66 (L): CA 58.476 58.476 58.145 0.331 RESID 66 (L): CB 43.183 43.183 40.914 2.269 RESID 66 (L): H 8.286 8.286 7.747 0.539 RESID 67 (Y): N 115.264 115.264 119.360 -4.096 RESID 67 (Y): HA 4.344 4.344 4.067 0.277 RESID 67 (Y): CA 60.830 60.830 61.316 -0.486 RESID 67 (Y): CB 40.376 40.376 39.597 0.778 RESID 67 (Y): H 7.983 7.983 8.242 -0.259 RESID 68 (Y): N 113.945 113.945 116.324 -2.379 RESID 68 (Y): HA 3.699 3.699 4.200 -0.501 RESID 68 (Y): CA 62.030 62.030 59.807 2.223 RESID 68 (Y): CB 38.046 38.046 38.252 -0.206 RESID 68 (Y): H 8.297 8.297 8.279 0.018 RESID 69 (K): N 114.346 114.346 118.272 -3.926 RESID 69 (K): HA 4.564 4.564 4.374 0.190 RESID 69 (K): CA 56.821 56.821 56.813 0.007 RESID 69 (K): CB 31.980 31.980 33.641 -1.661 RESID 69 (K): H 7.084 7.084 7.608 -0.524 RESID 70 (R): N 114.676 114.676 119.904 -5.228 RESID 70 (R): HA 4.251 4.251 4.173 0.078 RESID 70 (R): CA 56.314 56.314 56.810 -0.496 RESID 70 (R): CB 31.128 31.128 30.524 0.604 RESID 70 (R): H 8.178 8.178 8.286 -0.108 RESID 71 (K): N 115.371 115.371 115.040 0.331 RESID 71 (K): HA 4.036 4.036 3.815 0.221 RESID 71 (K): CA 57.121 57.121 57.308 -0.187 RESID 71 (K): CB 28.897 28.897 29.818 -0.921 RESID 71 (K): H 6.843 6.843 7.812 -0.969 RESID 72 (A): N 117.701 117.701 121.465 -3.764 RESID 72 (A): HA 4.395 4.395 4.473 -0.078 RESID 72 (A): CA 52.597 52.597 51.709 0.888 RESID 72 (A): CB 21.560 21.560 19.944 1.616 RESID 72 (A): H 8.560 8.560 7.615 0.945 RESID 73 (I): N 107.605 107.605 117.034 -9.429 RESID 73 (I): CB 42.724 42.724 41.525 1.199 RESID 73 (I): H 7.074 7.074 7.495 -0.421 RESID 74 (S): N 118.425 118.425 118.252 0.173 RESID 74 (S): HA 4.484 4.484 4.896 -0.412 RESID 74 (S): CA 57.082 57.082 57.111 -0.029 RESID 74 (S): CB 65.396 65.396 64.790 0.607 RESID 74 (S): H 8.797 8.797 8.519 0.278 RESID 75 (K): N 121.891 121.891 124.886 -2.995 RESID 75 (K): HA 3.851 3.851 4.164 -0.313 RESID 75 (K): CA 59.624 59.624 60.002 -0.378 RESID 75 (K): CB 32.368 32.368 32.458 -0.090 RESID 75 (K): H 9.024 9.024 9.098 -0.074 RESID 76 (D): N 115.908 115.908 118.684 -2.776 RESID 76 (D): HA 4.423 4.423 4.404 0.019 RESID 76 (D): CA 57.362 57.362 57.306 0.056 RESID 76 (D): CB 40.391 40.391 40.223 0.168 RESID 76 (D): H 8.161 8.161 8.507 -0.346 RESID 77 (L): N 121.705 121.705 121.365 0.340 RESID 77 (L): HA 4.180 4.180 4.125 0.055 RESID 77 (L): CA 57.818 57.818 57.827 -0.009 RESID 77 (L): H 8.345 8.345 7.747 0.598 RESID 78 (Y): N 121.511 121.511 119.877 1.634 RESID 78 (Y): HA 3.789 3.789 3.953 -0.164 RESID 78 (Y): CA 62.857 62.857 60.524 2.333 RESID 78 (Y): CB 38.369 38.369 37.665 0.704 RESID 78 (Y): H 8.598 8.598 8.621 -0.023 RESID 79 (D): N 117.189 117.189 119.821 -2.632 RESID 79 (D): HA 4.066 4.066 4.014 0.052 RESID 79 (D): CA 57.219 57.219 57.778 -0.559 RESID 79 (D): CB 40.003 40.003 40.790 -0.787 RESID 79 (D): H 9.106 9.106 8.526 0.580 RESID 80 (W): N 123.400 123.400 121.776 1.624 RESID 80 (W): HA 4.160 4.160 4.087 0.073 RESID 80 (W): CA 62.368 62.368 61.656 0.712 RESID 80 (W): CB 29.969 29.969 29.416 0.552 RESID 80 (W): H 7.931 7.931 8.424 -0.493 RESID 81 (L): N 119.674 119.674 118.755 0.919 RESID 81 (L): HA 3.971 3.971 2.627 1.344 RESID 81 (L): CA 58.294 58.294 57.555 0.739 RESID 81 (L): CB 41.818 41.818 41.512 0.306 RESID 81 (L): H 8.814 8.814 8.182 0.632 RESID 82 (I): N 118.746 118.746 118.918 -0.172 RESID 82 (I): HA 3.861 3.861 3.861 -0.000 RESID 82 (I): CA 62.734 62.734 63.985 -1.251 RESID 82 (I): CB 36.236 36.236 37.917 -1.681 RESID 82 (I): H 7.886 7.886 7.524 0.362 RESID 83 (K): N 124.819 124.819 118.072 6.747 RESID 83 (K): HA 3.911 3.911 4.119 -0.208 RESID 83 (K): CA 59.643 59.643 57.314 2.329 RESID 83 (K): CB 32.027 32.027 32.772 -0.745 RESID 83 (K): H 8.224 8.224 7.529 0.695 RESID 84 (E): N 115.404 115.404 117.904 -2.500 RESID 84 (E): HA 3.841 3.841 4.229 -0.388 RESID 84 (E): CA 55.582 55.582 55.121 0.461 RESID 84 (E): CB 29.459 29.459 29.017 0.442 RESID 84 (E): H 8.138 8.138 7.290 0.848 RESID 85 (K): N 111.563 111.563 115.719 -4.156 RESID 85 (K): HA 3.820 3.820 3.969 -0.149 RESID 85 (K): CA 57.890 57.890 57.328 0.562 RESID 85 (K): CB 28.005 28.005 29.170 -1.165 RESID 85 (K): H 7.719 7.719 8.037 -0.318 RESID 86 (Y): N 116.916 116.916 118.963 -2.047 RESID 86 (Y): HA 4.137 4.137 4.400 -0.263 RESID 86 (Y): CA 61.228 61.228 59.305 1.923 RESID 86 (Y): CB 39.535 39.535 40.351 -0.816 RESID 86 (Y): H 8.521 8.521 7.936 0.585 RESID 87 (A): N 113.715 113.715 118.385 -4.670 RESID 87 (A): HA 4.738 4.738 4.452 0.286 RESID 87 (A): CA 49.121 49.121 50.361 -1.240 RESID 87 (A): CB 23.295 23.295 21.551 1.744 RESID 87 (A): H 6.959 6.959 7.920 -0.961 RESID 88 (D): N 119.344 119.344 118.711 0.633 RESID 88 (D): HA 4.544 4.544 4.905 -0.361 RESID 88 (D): CA 52.714 52.714 53.478 -0.764 RESID 88 (D): CB 41.845 41.845 43.629 -1.784 RESID 88 (D): H 7.870 7.870 8.512 -0.642 RESID 89 (K): N 125.312 125.312 126.006 -0.694 RESID 89 (K): HA 3.834 3.834 4.180 -0.346 RESID 89 (K): CA 59.409 59.409 59.364 0.045 RESID 89 (K): CB 32.848 32.848 32.754 0.094 RESID 89 (K): H 8.467 8.467 8.745 -0.278 RESID 90 (L): N 119.899 119.899 121.267 -1.368 RESID 90 (L): HA 4.023 4.023 4.017 0.006 RESID 90 (L): CA 57.049 57.049 58.065 -1.016 RESID 90 (L): CB 41.099 41.099 41.692 -0.593 RESID 90 (L): H 8.076 8.076 7.822 0.254 RESID 91 (L): N 123.148 123.148 119.915 3.233 RESID 91 (L): HA 3.498 3.498 3.742 -0.244 RESID 91 (L): CA 56.971 56.971 57.797 -0.826 RESID 91 (L): CB 41.823 41.823 41.624 0.199 RESID 91 (L): H 7.120 7.120 7.849 -0.729 RESID 92 (I): N 116.780 116.780 118.797 -2.017 RESID 92 (I): HA 3.265 3.265 3.754 -0.489 RESID 92 (I): CA 65.178 65.178 65.524 -0.346 RESID 92 (I): CB 38.209 38.209 37.740 0.469 RESID 92 (I): H 7.384 7.384 7.652 -0.268 RESID 93 (A): N 117.061 117.061 122.429 -5.368 RESID 93 (A): HA 3.930 3.930 4.000 -0.070 RESID 93 (A): CA 54.839 54.839 55.583 -0.744 RESID 93 (A): CB 18.125 18.125 18.093 0.032 RESID 93 (A): H 7.437 7.437 8.793 -1.356 RESID 94 (K): N 116.036 116.036 118.546 -2.510 RESID 94 (K): HA 3.803 3.803 3.667 0.136 RESID 94 (K): CA 56.945 56.945 58.468 -1.522 RESID 94 (K): CB 31.047 31.047 31.623 -0.576 RESID 94 (K): H 7.012 7.012 7.583 -0.571 RESID 95 (W): N 118.700 118.700 117.087 1.613 RESID 95 (W): HA 4.814 4.814 4.499 0.315 RESID 95 (W): CA 57.136 57.136 59.024 -1.888 RESID 95 (W): CB 28.171 28.171 28.968 -0.797 RESID 95 (W): H 7.611 7.611 7.422 0.189 RESID 96 (R): N 113.031 113.031 116.663 -3.632 RESID 96 (R): HA 4.233 4.233 4.142 0.091 RESID 96 (R): CA 56.234 56.234 58.352 -2.118 RESID 96 (R): CB 30.245 30.245 30.398 -0.153 RESID 96 (R): H 7.066 7.066 7.865 -0.799 RESID 97 (K): N 123.252 123.252 118.789 4.463 RESID 97 (K): HA 4.634 4.634 4.289 0.345 RESID 97 (K): CA 54.937 54.937 57.145 -2.208 RESID 97 (K): CB 34.166 34.166 32.848 1.318 RESID 97 (K): H 8.467 8.467 7.954 0.513 RESID 98 (T): N 119.993 119.993 112.367 7.626 RESID 98 (T): HA 4.224 4.224 4.482 -0.258 RESID 98 (T): CA 64.670 64.670 61.954 2.716 RESID 98 (T): CB 69.200 69.200 69.248 -0.048 RESID 98 (T): H 8.329 8.329 8.268 0.061 RESID 99 (G): N 116.645 116.645 113.375 3.270 RESID 99 (G): CA 45.047 45.047 44.935 0.112 RESID 99 (G): H 9.273 9.273 8.922 0.351 RESID 100 (Y): N 120.784 120.784 119.498 1.286 RESID 100 (Y): HA 4.704 4.704 4.709 -0.005 RESID 100 (Y): CA 57.697 57.697 55.831 1.865 RESID 100 (Y): CB 39.413 39.413 37.464 1.949 RESID 100 (Y): H 8.457 8.457 8.174 0.283 RESID 101 (E): N 119.482 119.482 120.937 -1.455 RESID 101 (E): HA 4.601 4.601 4.146 0.455 RESID 101 (E): CA 61.207 61.207 58.783 2.424 RESID 101 (E): CB 29.648 29.648 29.888 -0.240 RESID 101 (E): H 9.836 9.836 8.569 1.267 RESID 102 (K): N 115.179 115.179 120.135 -4.956 RESID 102 (K): HA 4.295 4.295 4.533 -0.238 RESID 102 (K): CA 54.207 54.207 55.447 -1.240 RESID 102 (K): CB 32.489 32.489 32.992 -0.503 RESID 102 (K): H 8.291 8.291 7.883 0.408 RESID 103 (L): N 119.637 119.637 124.327 -4.690 RESID 103 (L): HA 4.385 4.385 4.941 -0.556 RESID 103 (L): CA 56.549 56.549 54.465 2.084 RESID 103 (L): CB 43.864 43.864 44.941 -1.077 RESID 103 (L): H 7.642 7.642 8.438 -0.796 RESID 104 (C): N 129.651 129.651 120.664 8.987 RESID 104 (C): HA 4.498 4.498 5.018 -0.520 RESID 104 (C): CA 58.076 58.076 58.550 -0.473 RESID 104 (C): CB 32.301 32.301 28.575 3.726 RESID 104 (C): H 8.638 8.638 8.929 -0.291 RESID 105 (C): N 120.206 120.206 118.365 1.841 RESID 105 (C): HA 4.806 4.806 4.798 0.008 RESID 105 (C): CA 58.271 58.271 56.931 1.340 RESID 105 (C): CB 32.062 32.062 30.018 2.044 RESID 105 (C): H 8.158 8.158 8.063 0.095 RESID 106 (L): N 115.513 115.513 120.821 -5.308 RESID 106 (L): HA 4.054 4.054 4.219 -0.165 RESID 106 (L): CA 56.110 56.110 56.546 -0.436 RESID 106 (L): CB 41.227 41.227 42.362 -1.135 RESID 106 (L): H 8.466 8.466 8.180 0.286 RESID 107 (R): N 122.711 122.711 118.666 4.045 RESID 107 (R): HA 3.993 3.993 4.304 -0.311 RESID 107 (R): CA 58.311 58.311 56.514 1.797 RESID 107 (R): CB 28.965 28.965 29.558 -0.593 RESID 107 (R): H 8.131 8.131 8.175 -0.044 RESID 108 (C): N 119.055 119.055 117.695 1.360 RESID 108 (C): HA 4.101 4.101 4.726 -0.625 RESID 108 (C): CA 63.936 63.936 57.490 6.446 RESID 108 (C): CB 30.934 30.934 27.510 3.424 RESID 108 (C): H 8.010 8.010 7.913 0.097 RESID 109 (I): N 107.315 107.315 113.805 -6.490 RESID 109 (I): HA 4.684 4.684 4.468 0.216 RESID 109 (I): CA 60.483 60.483 61.177 -0.694 RESID 109 (I): CB 38.320 38.320 38.651 -0.331 RESID 109 (I): H 7.105 7.105 7.523 -0.418 RESID 110 (Q): N 122.468 122.468 119.867 2.601 RESID 110 (Q): HA 4.268 4.268 4.693 -0.425 RESID 110 (Q): CA 55.981 55.981 54.780 1.201 RESID 110 (Q): CB 29.656 29.656 32.254 -2.598 RESID 110 (Q): H 7.156 7.156 7.863 -0.707 RESID 111 (K): N 124.650 124.650 122.145 2.505 RESID 111 (K): HA 4.246 4.246 4.353 -0.107 RESID 111 (K): CA 56.546 56.546 56.459 0.087 RESID 111 (K): CB 32.846 32.846 33.711 -0.865 RESID 111 (K): H 8.522 8.522 8.725 -0.203 RESID 112 (N): N 120.972 120.972 115.175 5.797 RESID 112 (N): HA 4.778 4.778 4.422 0.356 RESID 112 (N): CA 52.902 52.902 54.497 -1.595 RESID 112 (N): CB 39.328 39.328 37.259 2.069 RESID 112 (N): H 8.360 8.360 8.561 -0.201 RESID 113 (E): N 121.710 121.710 116.734 4.976 RESID 113 (E): HA 4.248 4.248 4.592 -0.344 RESID 113 (E): CA 58.611 58.611 55.356 3.255 RESID 113 (E): CB 29.590 29.590 32.481 -2.892 RESID 113 (E): H 9.023 9.023 8.132 0.891 RESID 114 (T): N 112.186 112.186 114.115 -1.929 RESID 114 (T): HA 4.321 4.321 4.698 -0.377 RESID 114 (T): CA 63.161 63.161 61.093 2.068 RESID 114 (T): CB 69.481 69.481 70.544 -1.063 RESID 114 (T): H 8.112 8.112 8.651 -0.539 RESID 115 (N): N 119.112 119.112 121.354 -2.242 RESID 115 (N): HA 4.829 4.829 4.304 0.525 RESID 115 (N): CA 53.110 53.110 55.751 -2.641 RESID 115 (N): CB 38.659 38.659 37.882 0.777 RESID 115 (N): H 8.047 8.047 9.000 -0.953 RESID 116 (N): N 117.175 117.175 120.532 -3.357 RESID 116 (N): HA 4.615 4.615 4.901 -0.286 RESID 116 (N): CA 53.965 53.965 52.736 1.230 RESID 116 (N): CB 38.173 38.173 39.956 -1.783 RESID 116 (N): H 8.364 8.364 8.478 -0.114 RESID 117 (G): N 107.294 107.294 109.676 -2.382 RESID 117 (G): CA 45.882 45.882 44.577 1.305 RESID 117 (G): H 8.264 8.264 8.406 -0.142 RESID 118 (S): N 115.475 115.475 118.498 -3.023 RESID 118 (S): HA 4.586 4.586 4.797 -0.211 RESID 118 (S): CA 57.974 57.974 57.905 0.069 RESID 118 (S): CB 64.479 64.479 62.792 1.687 RESID 118 (S): H 7.905 7.905 8.288 -0.383 RESID 119 (T): N 111.360 111.360 116.900 -5.540 RESID 119 (T): HA 4.450 4.450 4.755 -0.305 RESID 119 (T): CA 61.215 61.215 60.712 0.503 RESID 119 (T): CB 70.569 70.569 71.635 -1.066 RESID 119 (T): H 8.044 8.044 7.758 0.286 RESID 120 (C): N 122.708 122.708 120.954 1.754 RESID 120 (C): HA 4.255 4.255 4.795 -0.540 RESID 120 (C): CA 61.469 61.469 57.838 3.631 RESID 120 (C): CB 30.892 30.892 28.956 1.936 RESID 120 (C): H 8.045 8.045 8.536 -0.491 RESID 121 (I): N 132.463 132.463 123.449 9.014 RESID 121 (I): HA 4.025 4.025 3.907 0.118 RESID 121 (I): CA 63.353 63.353 63.166 0.187 RESID 121 (I): CB 38.222 38.222 38.392 -0.169 RESID 121 (I): H 8.237 8.237 8.422 -0.185 RESID 122 (C): N 123.931 123.931 118.194 5.737 RESID 122 (C): HA 4.233 4.233 3.499 0.734 RESID 122 (C): CA 60.230 60.230 60.545 -0.315 RESID 122 (C): CB 30.602 30.602 25.638 4.964 RESID 122 (C): H 9.355 9.355 7.651 1.704 RESID 123 (R): N 119.561 119.561 121.154 -1.593 RESID 123 (R): HA 4.150 4.150 4.372 -0.222 RESID 123 (R): CA 53.177 53.177 58.151 -4.974 RESID 123 (R): CB 27.961 27.961 30.240 -2.279 RESID 123 (R): H 7.677 7.677 7.839 -0.162 RESID 124 (V): N 122.794 122.794 122.291 0.503 RESID 124 (V): HA 4.081 4.081 4.025 0.056 RESID 124 (V): CA 60.647 60.647 59.957 0.690 RESID 124 (V): CB 32.857 32.857 30.450 2.407 RESID 124 (V): H 7.578 7.578 7.596 -0.018 RESID 125 (P): HA 4.263 4.263 4.525 -0.262 RESID 125 (P): CA 63.268 63.268 62.406 0.862 RESID 125 (P): CB 32.379 32.379 32.851 -0.472 RESID 126 (R): N 128.350 128.350 120.876 7.474 RESID 126 (R): HA 3.912 3.912 4.090 -0.178 RESID 126 (R): CA 59.653 59.653 59.005 0.648 RESID 126 (R): CB 29.339 29.339 29.378 -0.039 RESID 126 (R): H 9.534 9.534 8.795 0.739 RESID 127 (A): N 119.169 119.169 121.883 -2.714 RESID 127 (A): HA 4.192 4.192 4.108 0.084 RESID 127 (A): CA 55.227 55.227 54.961 0.266 RESID 127 (A): CB 18.363 18.363 18.000 0.363 RESID 127 (A): H 9.263 9.263 8.453 0.810 RESID 128 (Q): N 117.345 117.345 118.502 -1.157 RESID 128 (Q): HA 4.209 4.209 4.084 0.125 RESID 128 (Q): CA 58.506 58.506 58.931 -0.425 RESID 128 (Q): CB 28.220 28.220 28.346 -0.126 RESID 128 (Q): H 7.448 7.448 8.424 -0.976 RESID 129 (L): N 120.561 120.561 120.284 0.277 RESID 129 (L): HA 4.088 4.088 3.947 0.141 RESID 129 (L): CA 57.952 57.952 57.893 0.059 RESID 129 (L): CB 41.817 41.817 41.779 0.038 RESID 129 (L): H 7.622 7.622 7.583 0.039 RESID 130 (E): N 119.122 119.122 118.819 0.303 RESID 130 (E): HA 3.956 3.956 3.959 -0.003 RESID 130 (E): CA 59.353 59.353 59.985 -0.632 RESID 130 (E): CB 29.337 29.337 29.237 0.100 RESID 130 (E): H 8.656 8.656 8.438 0.218 RESID 131 (E): N 121.469 121.469 119.534 1.935 RESID 131 (E): HA 4.163 4.163 4.056 0.107 RESID 131 (E): CA 59.288 59.288 59.430 -0.142 RESID 131 (E): CB 29.422 29.422 29.309 0.113 RESID 131 (E): H 7.922 7.922 7.899 0.023 RESID 132 (E): N 119.241 119.241 119.915 -0.674 RESID 132 (E): HA 3.998 3.998 4.031 -0.033 RESID 132 (E): CA 59.327 59.327 59.171 0.156 RESID 132 (E): CB 29.421 29.421 29.633 -0.211 RESID 132 (E): H 8.099 8.099 7.682 0.417 RESID 133 (A): N 121.302 121.302 121.897 -0.595 RESID 133 (A): HA 4.053 4.053 4.111 -0.058 RESID 133 (A): CA 54.973 54.973 55.042 -0.069 RESID 133 (A): CB 18.154 18.154 18.380 -0.226 RESID 133 (A): H 7.795 7.795 7.897 -0.102 RESID 134 (R): N 118.757 118.757 118.500 0.257 RESID 134 (R): HA 4.143 4.143 4.075 0.068 RESID 134 (R): CA 59.438 59.438 59.155 0.283 RESID 134 (R): CB 30.148 30.148 30.217 -0.069 RESID 134 (R): H 8.145 8.145 8.106 0.039 RESID 135 (K): N 119.496 119.496 119.196 0.300 RESID 135 (K): HA 4.073 4.073 4.198 -0.125 RESID 135 (K): CA 59.327 59.327 58.613 0.714 RESID 135 (K): CB 32.539 32.539 32.643 -0.104 RESID 135 (K): H 8.036 8.036 7.604 0.432 RESID 136 (K): N 116.645 116.645 117.974 -1.329 RESID 136 (K): HA 4.362 4.362 4.438 -0.076 RESID 136 (K): CA 56.575 56.575 55.493 1.082 RESID 136 (K): CB 33.629 33.629 32.444 1.185 RESID 136 (K): H 7.682 7.682 7.508 0.174 RESID 137 (G): N 109.349 109.349 109.372 -0.023 RESID 137 (G): CA 46.358 46.358 46.245 0.113 RESID 137 (G): H 8.064 8.064 7.834 0.230 RESID 138 (T): N 112.870 112.870 113.642 -0.772 RESID 138 (T): HA 4.735 4.735 4.693 0.042 RESID 138 (T): CA 59.308 59.308 60.404 -1.097 RESID 138 (T): CB 70.755 70.755 70.872 -0.117 RESID 138 (T): H 8.111 8.111 8.102 0.009 RESID 139 (Q): N 118.177 118.177 119.854 -1.677 RESID 139 (Q): HA 4.609 4.609 4.601 0.008 RESID 139 (Q): CA 54.435 54.435 54.993 -0.558 RESID 139 (Q): CB 30.777 30.777 31.659 -0.882 RESID 139 (Q): H 8.227 8.227 8.242 -0.015 RESID 140 (V): N 123.601 123.601 119.311 4.290 RESID 140 (V): HA 3.790 3.790 4.523 -0.733 RESID 140 (V): CA 63.934 63.934 61.865 2.069 RESID 140 (V): CB 32.154 32.154 34.094 -1.940 RESID 140 (V): H 8.839 8.839 8.610 0.229 RESID 141 (S): HA 4.524 4.524 4.708 -0.184 RESID 141 (S): CA 57.841 57.841 58.048 -0.207 RESID 141 (S): CB 64.174 64.174 64.138 0.036 RESID 142 (F): N 123.726 123.726 126.139 -2.413 RESID 142 (F): HA 4.458 4.458 4.893 -0.435 RESID 142 (F): CA 58.673 58.673 57.761 0.912 RESID 142 (F): CB 40.055 40.055 41.005 -0.950 RESID 142 (F): H 7.534 7.534 8.459 -0.925 RESID 143 (H): N 126.548 126.548 120.199 6.349 RESID 143 (H): HA 4.336 4.336 4.521 -0.185 RESID 143 (H): CA 56.837 56.837 55.577 1.260 RESID 143 (H): CB 31.949 31.949 31.307 0.642 RESID 143 (H): H 8.308 8.308 7.178 1.130 RESID 144 (Q): N 115.094 115.094 115.701 -0.607 RESID 144 (Q): HA 4.433 4.433 4.632 -0.199 RESID 144 (Q): CA 54.210 54.210 53.420 0.790 RESID 144 (Q): CB 32.925 32.925 31.885 1.040 RESID 144 (Q): H 7.203 7.203 6.837 0.366 RESID 145 (C): N 123.088 123.088 118.682 4.406 RESID 145 (C): HA 4.961 4.961 4.891 0.070 RESID 145 (C): CA 57.978 57.978 56.858 1.119 RESID 145 (C): CB 33.555 33.555 30.180 3.375 RESID 145 (C): H 8.668 8.668 8.522 0.146 RESID 146 (V): N 113.265 113.265 121.280 -8.015 RESID 146 (V): HA 4.238 4.238 4.165 0.073 RESID 146 (V): CA 64.001 64.001 65.251 -1.250 RESID 146 (V): CB 32.157 32.157 32.183 -0.026 RESID 146 (V): H 8.198 8.198 8.476 -0.278 RESID 147 (H): N 120.556 120.556 117.927 2.629 RESID 147 (H): HA 4.604 4.604 4.311 0.293 RESID 147 (H): CA 58.708 58.708 58.339 0.369 RESID 147 (H): CB 32.204 32.204 29.253 2.951 RESID 147 (H): H 7.151 7.151 8.414 -1.263 RESID 148 (C): N 112.110 112.110 112.006 0.104 RESID 148 (C): HA 4.889 4.889 4.636 0.253 RESID 148 (C): CA 57.952 57.952 55.734 2.218 RESID 148 (C): CB 32.956 32.956 30.077 2.879 RESID 148 (C): H 7.413 7.413 7.164 0.249 RESID 149 (G): N 112.797 112.797 108.211 4.586 RESID 149 (G): CA 45.327 45.327 44.358 0.969 RESID 149 (G): H 6.949 6.949 8.255 -1.306 RESID 150 (C): N 127.277 127.277 120.171 7.106 RESID 150 (C): HA 3.932 3.932 4.559 -0.627 RESID 150 (C): CA 61.362 61.362 57.157 4.205 RESID 150 (C): CB 30.632 30.632 29.515 1.117 RESID 150 (C): H 8.240 8.240 7.138 1.102 RESID 151 (R): N 125.476 125.476 127.371 -1.895 RESID 151 (R): HA 4.775 4.775 4.322 0.453 RESID 151 (R): CA 56.164 56.164 54.896 1.268 RESID 151 (R): CB 30.354 30.354 29.102 1.252 RESID 151 (R): H 8.492 8.492 8.607 -0.115 RESID 152 (G): N 117.275 117.275 108.444 8.831 RESID 152 (G): CA 45.523 45.523 45.378 0.145 RESID 152 (G): H 9.812 9.812 7.802 2.010 RESID 153 (C): N 126.187 126.187 118.776 7.411 RESID 153 (C): HA 4.842 4.842 4.806 0.036 RESID 153 (C): CA 57.130 57.130 55.754 1.376 RESID 153 (C): CB 31.368 31.368 27.923 3.445 RESID 153 (C): H 8.930 8.930 8.188 0.742 RESID 154 (A): N 125.869 125.869 126.464 -0.595 RESID 154 (A): HA 4.159 4.159 5.013 -0.854 RESID 154 (A): CA 53.187 53.187 51.313 1.874 RESID 154 (A): CB 18.937 18.937 21.079 -2.142 RESID 154 (A): H 8.616 8.616 8.519 0.097 RESID 155 (S): N 116.724 116.724 118.411 -1.687 RESID 155 (S): HA 4.283 4.283 4.409 -0.126 RESID 155 (S): CA 60.136 60.136 59.726 0.410 RESID 155 (S): CB 63.575 63.575 64.114 -0.539 RESID 155 (S): H 9.358 9.358 8.734 0.624 RESID 156 (T): N 111.893 111.893 115.236 -3.343 RESID 156 (T): HA 4.358 4.358 4.078 0.280 RESID 156 (T): CA 61.264 61.264 63.938 -2.674 RESID 156 (T): CB 69.999 69.999 68.982 1.017 RESID 156 (T): H 7.638 7.638 8.193 -0.555 N HA C CA CB H RESID 1 (S): 0.238 0.155 ----- -0.183 -0.676 0.091 RESID 2 (P): ----- -0.276 ----- 0.625 -0.123 ----- RESID 3 (R): 2.714 -0.307 ----- 0.576 -1.021 0.090 RESID 4 (I): -0.522 -0.186 ----- 0.264 -0.827 -0.213 RESID 5 (K): 1.809 -0.250 ----- 0.605 -1.046 0.016 RESID 6 (T): 2.507 0.336 ----- -1.090 0.913 -0.182 RESID 7 (R): 3.160 -0.083 ----- 0.217 -0.032 0.117 RESID 8 (R): -0.136 -0.090 ----- 0.014 0.564 -0.068 RESID 9 (S): 2.940 -0.299 ----- 1.073 0.482 0.213 RESID 10 (K): 0.047 -0.249 ----- 0.980 -1.367 -0.169 RESID 11 (P): ----- -0.058 ----- 0.464 -0.015 ----- RESID 12 (A): 1.976 -0.416 ----- 0.614 0.956 0.083 RESID 13 (P): ----- -0.231 ----- 0.233 0.094 ----- RESID 14 (D): -0.461 0.084 ----- -0.962 0.450 -0.436 RESID 15 (G): 5.526 ----- ----- -1.587 ----- 0.270 RESID 16 (F): 0.522 -0.137 ----- 1.228 0.574 -0.134 RESID 17 (E): -3.705 -0.025 ----- -0.196 -0.798 0.834 RESID 18 (K): -1.940 0.089 ----- -0.650 -0.097 -0.491 RESID 19 (I): -0.951 0.043 ----- 1.210 1.017 -0.463 RESID 20 (K): 1.944 -0.190 ----- 0.910 -0.423 0.122 RESID 21 (P): ----- -0.322 ----- 1.739 -0.728 ----- RESID 22 (T): -0.467 -0.210 ----- -0.124 0.504 -1.118 RESID 23 (L): -0.173 0.296 ----- 0.974 -1.346 0.379 RESID 24 (T): 4.096 0.189 ----- 0.203 0.340 1.606 RESID 25 (D): 0.635 0.143 ----- 0.887 -0.351 0.006 RESID 26 (F): -2.507 0.283 ----- 1.025 0.627 -0.055 RESID 27 (E): 1.105 0.071 ----- 0.098 0.563 0.161 RESID 28 (I): 1.412 0.008 ----- -0.021 0.128 0.980 RESID 29 (Q): -0.909 0.132 ----- 0.993 1.204 0.668 RESID 30 (L): 0.747 0.051 ----- 0.004 0.488 0.089 RESID 31 (R): 1.314 0.230 ----- -1.160 0.311 -0.427 RESID 32 (D): 0.272 -0.002 ----- -0.250 -0.326 0.650 RESID 33 (A): -0.041 0.376 ----- -0.948 0.274 0.568 RESID 34 (Q): -2.614 0.166 ----- -2.279 0.945 -0.987 RESID 35 (K): 1.699 -0.064 ----- -0.909 0.037 -0.610 RESID 36 (D): 1.243 0.082 ----- -1.918 0.321 -0.104 RESID 37 (K): 2.733 0.262 ----- -2.026 0.293 0.570 RESID 38 (S): 4.121 -0.161 ----- 1.075 0.088 0.585 RESID 39 (S): 1.286 -0.136 ----- 0.317 -0.737 0.377 RESID 40 (K): -0.044 -0.214 ----- 1.194 -0.997 0.194 RESID 41 (L): -3.629 -0.278 ----- 0.236 0.247 -0.629 RESID 42 (A): -2.050 -0.250 ----- 0.380 -0.075 -0.359 RESID 43 (A): 0.301 -0.259 ----- 1.157 -0.602 0.469 RESID 44 (K): -3.814 0.351 ----- 0.028 0.561 -0.453 RESID 45 (S): -1.441 0.040 ----- -0.972 0.135 -0.087 RESID 46 (N): 0.343 0.190 ----- -1.279 -0.087 -0.008 RESID 47 (E): 0.058 0.169 ----- 0.277 0.134 -0.220 RESID 48 (Q): -0.061 0.098 ----- 0.017 0.286 0.562 RESID 49 (L): 0.285 0.255 ----- -0.386 -0.579 0.319 RESID 50 (W): 2.645 0.054 ----- 0.900 1.001 0.621 RESID 51 (E): 0.630 0.012 ----- 0.345 0.561 0.369 RESID 52 (I): -1.190 -0.036 ----- 0.344 0.463 0.171 RESID 53 (M): 1.842 0.415 ----- -0.214 0.387 0.902 RESID 54 (Q): 2.387 0.267 ----- 0.069 -0.768 0.759 RESID 55 (L): 3.434 -0.051 ----- 1.247 1.831 0.407 RESID 56 (H): 0.232 0.064 ----- 0.692 0.885 0.623 RESID 57 (H): 1.934 -0.203 ----- 2.148 -1.454 0.592 RESID 58 (Q): 0.120 0.047 ----- 0.469 0.691 1.159 RESID 59 (R): 3.088 -0.475 ----- 1.724 ----- 0.151 RESID 60 (S): -0.582 0.220 ----- 2.679 0.497 -0.280 RESID 61 (R): 1.719 0.096 ----- -0.269 -0.767 1.182 RESID 62 (Y): 3.410 0.347 ----- -1.102 -0.375 0.369 RESID 63 (I): 0.684 -0.306 ----- 0.080 -0.224 -1.007 RESID 64 (Y): -0.785 0.259 ----- -0.742 0.969 -0.041 RESID 65 (T): -0.119 -0.487 ----- -0.731 -0.195 0.074 RESID 66 (L): 1.645 -0.490 ----- 0.331 2.269 0.539 RESID 67 (Y): -4.096 0.277 ----- -0.486 0.778 -0.259 RESID 68 (Y): -2.379 -0.501 ----- 2.223 -0.206 0.018 RESID 69 (K): -3.926 0.190 ----- 0.007 -1.661 -0.524 RESID 70 (R): -5.228 0.078 ----- -0.496 0.604 -0.108 RESID 71 (K): 0.331 0.221 ----- -0.187 -0.921 -0.969 RESID 72 (A): -3.764 -0.078 ----- 0.888 1.616 0.945 RESID 73 (I): -9.429 ----- ----- ----- 1.199 -0.421 RESID 74 (S): 0.173 -0.412 ----- -0.029 0.607 0.278 RESID 75 (K): -2.995 -0.313 ----- -0.378 -0.090 -0.074 RESID 76 (D): -2.776 0.019 ----- 0.056 0.168 -0.346 RESID 77 (L): 0.340 0.055 ----- -0.009 ----- 0.598 RESID 78 (Y): 1.634 -0.164 ----- 2.333 0.704 -0.023 RESID 79 (D): -2.632 0.052 ----- -0.559 -0.787 0.580 RESID 80 (W): 1.624 0.073 ----- 0.712 0.552 -0.493 RESID 81 (L): 0.919 1.344 ----- 0.739 0.306 0.632 RESID 82 (I): -0.172 -0.000 ----- -1.251 -1.681 0.362 RESID 83 (K): 6.747 -0.208 ----- 2.329 -0.745 0.695 RESID 84 (E): -2.500 -0.388 ----- 0.461 0.442 0.848 RESID 85 (K): -4.156 -0.149 ----- 0.562 -1.165 -0.318 RESID 86 (Y): -2.047 -0.263 ----- 1.923 -0.816 0.585 RESID 87 (A): -4.670 0.286 ----- -1.240 1.744 -0.961 RESID 88 (D): 0.633 -0.361 ----- -0.764 -1.784 -0.642 RESID 89 (K): -0.694 -0.346 ----- 0.045 0.094 -0.278 RESID 90 (L): -1.368 0.006 ----- -1.016 -0.593 0.254 RESID 91 (L): 3.233 -0.244 ----- -0.826 0.199 -0.729 RESID 92 (I): -2.017 -0.489 ----- -0.346 0.469 -0.268 RESID 93 (A): -5.368 -0.070 ----- -0.744 0.032 -1.356 RESID 94 (K): -2.510 0.136 ----- -1.522 -0.576 -0.571 RESID 95 (W): 1.613 0.315 ----- -1.888 -0.797 0.189 RESID 96 (R): -3.632 0.091 ----- -2.118 -0.153 -0.799 RESID 97 (K): 4.463 0.345 ----- -2.208 1.318 0.513 RESID 98 (T): 7.626 -0.258 ----- 2.716 -0.048 0.061 RESID 99 (G): 3.270 ----- ----- 0.112 ----- 0.351 RESID 100 (Y): 1.286 -0.005 ----- 1.865 1.949 0.283 RESID 101 (E): -1.455 0.455 ----- 2.424 -0.240 1.267 RESID 102 (K): -4.956 -0.238 ----- -1.240 -0.503 0.408 RESID 103 (L): -4.690 -0.556 ----- 2.084 -1.077 -0.796 RESID 104 (C): 8.987 -0.520 ----- -0.473 3.726 -0.291 RESID 105 (C): 1.841 0.008 ----- 1.340 2.044 0.095 RESID 106 (L): -5.308 -0.165 ----- -0.436 -1.135 0.286 RESID 107 (R): 4.045 -0.311 ----- 1.797 -0.593 -0.044 RESID 108 (C): 1.360 -0.625 ----- 6.446 3.424 0.097 RESID 109 (I): -6.490 0.216 ----- -0.694 -0.331 -0.418 RESID 110 (Q): 2.601 -0.425 ----- 1.201 -2.598 -0.707 RESID 111 (K): 2.505 -0.107 ----- 0.087 -0.865 -0.203 RESID 112 (N): 5.797 0.356 ----- -1.595 2.069 -0.201 RESID 113 (E): 4.976 -0.344 ----- 3.255 -2.892 0.891 RESID 114 (T): -1.929 -0.377 ----- 2.068 -1.063 -0.539 RESID 115 (N): -2.242 0.525 ----- -2.641 0.777 -0.953 RESID 116 (N): -3.357 -0.286 ----- 1.230 -1.783 -0.114 RESID 117 (G): -2.382 ----- ----- 1.305 ----- -0.142 RESID 118 (S): -3.023 -0.211 ----- 0.069 1.687 -0.383 RESID 119 (T): -5.540 -0.305 ----- 0.503 -1.066 0.286 RESID 120 (C): 1.754 -0.540 ----- 3.631 1.936 -0.491 RESID 121 (I): 9.014 0.118 ----- 0.187 -0.169 -0.185 RESID 122 (C): 5.737 0.734 ----- -0.315 4.964 1.704 RESID 123 (R): -1.593 -0.222 ----- -4.974 -2.279 -0.162 RESID 124 (V): 0.503 0.056 ----- 0.690 2.407 -0.018 RESID 125 (P): ----- -0.262 ----- 0.862 -0.472 ----- RESID 126 (R): 7.474 -0.178 ----- 0.648 -0.039 0.739 RESID 127 (A): -2.714 0.084 ----- 0.266 0.363 0.810 RESID 128 (Q): -1.157 0.125 ----- -0.425 -0.126 -0.976 RESID 129 (L): 0.277 0.141 ----- 0.059 0.038 0.039 RESID 130 (E): 0.303 -0.003 ----- -0.632 0.100 0.218 RESID 131 (E): 1.935 0.107 ----- -0.142 0.113 0.023 RESID 132 (E): -0.674 -0.033 ----- 0.156 -0.211 0.417 RESID 133 (A): -0.595 -0.058 ----- -0.069 -0.226 -0.102 RESID 134 (R): 0.257 0.068 ----- 0.283 -0.069 0.039 RESID 135 (K): 0.300 -0.125 ----- 0.714 -0.104 0.432 RESID 136 (K): -1.329 -0.076 ----- 1.082 1.185 0.174 RESID 137 (G): -0.023 ----- ----- 0.113 ----- 0.230 RESID 138 (T): -0.772 0.042 ----- -1.097 -0.117 0.009 RESID 139 (Q): -1.677 0.008 ----- -0.558 -0.882 -0.015 RESID 140 (V): 4.290 -0.733 ----- 2.069 -1.940 0.229 RESID 141 (S): ----- -0.184 ----- -0.207 0.036 ----- RESID 142 (F): -2.413 -0.435 ----- 0.912 -0.950 -0.925 RESID 143 (H): 6.349 -0.185 ----- 1.260 0.642 1.130 RESID 144 (Q): -0.607 -0.199 ----- 0.790 1.040 0.366 RESID 145 (C): 4.406 0.070 ----- 1.119 3.375 0.146 RESID 146 (V): -8.015 0.073 ----- -1.250 -0.026 -0.278 RESID 147 (H): 2.629 0.293 ----- 0.369 2.951 -1.263 RESID 148 (C): 0.104 0.253 ----- 2.218 2.879 0.249 RESID 149 (G): 4.586 ----- ----- 0.969 ----- -1.306 RESID 150 (C): 7.106 -0.627 ----- 4.205 1.117 1.102 RESID 151 (R): -1.895 0.453 ----- 1.268 1.252 -0.115 RESID 152 (G): 8.831 ----- ----- 0.145 ----- 2.010 RESID 153 (C): 7.411 0.036 ----- 1.376 3.445 0.742 RESID 154 (A): -0.595 -0.854 ----- 1.874 -2.142 0.097 RESID 155 (S): -1.687 -0.126 ----- 0.410 -0.539 0.624 RESID 156 (T): -3.343 0.280 ----- -2.674 1.017 -0.555 DATA CS_STAT_INFO N RMS: 3.306 ppm Count: 150 Average Difference: -0.287 +/- 3.304 ppm DATA CS_STAT_INFO HA RMS: 0.336 ppm Count: 163 Average Difference: 0.037 +/- 0.334 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.386 ppm Count: 156 Average Difference: -0.274 +/- 1.363 ppm DATA CS_STAT_INFO CB RMS: 1.231 ppm Count: 148 Average Difference: -0.169 +/- 1.223 ppm DATA CS_STAT_INFO HN RMS: 0.598 ppm Count: 150 Average Difference: -0.074 +/- 0.595 ppm