For BMRB entry 18261: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 3 (G): CA 45.200 45.200 44.622 0.578 RESID 4 (N): N 124.083 124.083 120.442 3.641 RESID 4 (N): HA 4.530 4.530 4.553 -0.023 RESID 4 (N): C 179.449 179.449 176.413 3.036 RESID 4 (N): CA 54.803 54.803 54.580 0.223 RESID 4 (N): CB 41.106 41.106 38.408 2.697 RESID 4 (N): H 7.981 7.981 8.545 -0.564 RESID 6 (H): HA 4.693 4.693 4.594 0.099 RESID 6 (H): CA 56.115 56.115 57.223 -1.108 RESID 6 (H): CB 31.011 31.011 28.957 2.054 RESID 7 (T): N 115.238 115.238 116.266 -1.028 RESID 7 (T): HA 4.318 4.318 4.396 -0.078 RESID 7 (T): C 173.970 173.970 172.658 1.312 RESID 7 (T): CA 62.099 62.099 60.658 1.441 RESID 7 (T): CB 69.779 69.779 69.635 0.144 RESID 7 (T): H 8.120 8.120 7.867 0.253 RESID 8 (T): N 115.713 115.713 114.262 1.451 RESID 8 (T): HA 4.146 4.146 3.778 0.368 RESID 8 (T): C 172.664 172.664 174.541 -1.877 RESID 8 (T): CA 58.349 58.349 59.200 -0.851 RESID 8 (T): CB 69.219 69.219 68.153 1.066 RESID 8 (T): H 7.977 7.977 7.952 0.025 RESID 9 (P): HA 3.939 3.939 4.145 -0.206 RESID 9 (P): CA 62.965 62.965 63.672 -0.707 RESID 9 (P): CB 30.610 30.610 30.649 -0.039 RESID 10 (W): N 111.487 111.487 115.925 -4.438 RESID 10 (W): HA 4.899 4.899 4.623 0.276 RESID 10 (W): C 175.817 175.817 176.542 -0.725 RESID 10 (W): CA 54.292 54.292 55.852 -1.560 RESID 10 (W): CB 31.219 31.219 28.773 2.446 RESID 10 (W): H 6.681 6.681 6.971 -0.290 RESID 11 (T): N 106.120 106.120 112.616 -6.496 RESID 11 (T): HA 3.905 3.905 4.191 -0.286 RESID 11 (T): C 173.970 173.970 174.087 -0.117 RESID 11 (T): CA 63.937 63.937 64.471 -0.534 RESID 11 (T): CB 69.242 69.242 69.233 0.009 RESID 11 (T): H 7.189 7.189 7.482 -0.293 RESID 12 (N): N 116.403 116.403 117.988 -1.585 RESID 12 (N): HA 5.115 5.115 4.996 0.119 RESID 12 (N): C 172.889 172.889 174.109 -1.220 RESID 12 (N): CA 51.276 51.276 50.359 0.916 RESID 12 (N): CB 40.474 40.474 39.988 0.486 RESID 12 (N): H 7.282 7.282 7.454 -0.172 RESID 13 (P): HA 4.210 4.210 4.513 -0.303 RESID 13 (P): CA 65.516 65.516 65.511 0.005 RESID 13 (P): CB 32.418 32.418 32.479 -0.061 RESID 14 (G): N 108.796 108.796 106.969 1.827 RESID 14 (G): C 175.952 175.952 176.276 -0.324 RESID 14 (G): CA 47.073 47.073 47.218 -0.145 RESID 14 (G): H 8.363 8.363 8.358 0.005 RESID 15 (L): N 124.473 124.473 122.920 1.553 RESID 15 (L): HA 4.335 4.335 4.268 0.067 RESID 15 (L): C 178.564 178.564 178.441 0.123 RESID 15 (L): CA 57.402 57.402 56.685 0.717 RESID 15 (L): CB 41.600 41.600 41.718 -0.118 RESID 15 (L): H 7.890 7.890 7.126 0.764 RESID 16 (A): N 121.371 121.371 122.208 -0.837 RESID 16 (A): HA 4.000 4.000 4.168 -0.168 RESID 16 (A): C 179.104 179.104 179.487 -0.383 RESID 16 (A): CA 56.360 56.360 55.709 0.651 RESID 16 (A): CB 19.351 19.351 18.324 1.027 RESID 16 (A): H 8.429 8.429 8.496 -0.067 RESID 17 (E): N 117.199 117.199 118.967 -1.768 RESID 17 (E): HA 3.964 3.964 3.956 0.008 RESID 17 (E): C 177.993 177.993 178.973 -0.980 RESID 17 (E): CA 59.543 59.543 59.854 -0.311 RESID 17 (E): CB 29.932 29.932 29.717 0.215 RESID 17 (E): H 8.030 8.030 8.207 -0.177 RESID 18 (N): N 118.433 118.433 117.854 0.579 RESID 18 (N): HA 4.546 4.546 4.559 -0.013 RESID 18 (N): C 178.347 178.347 177.681 0.666 RESID 18 (N): CA 56.226 56.226 56.365 -0.139 RESID 18 (N): CB 38.124 38.124 38.687 -0.562 RESID 18 (N): H 8.075 8.075 7.718 0.357 RESID 19 (F): N 122.078 122.078 123.533 -1.455 RESID 19 (F): HA 3.881 3.881 4.314 -0.433 RESID 19 (F): C 176.837 176.837 177.358 -0.521 RESID 19 (F): CA 62.230 62.230 62.308 -0.078 RESID 19 (F): CB 39.450 39.450 39.195 0.255 RESID 19 (F): H 9.623 9.623 8.599 1.024 RESID 20 (M): N 118.264 118.264 117.351 0.913 RESID 20 (M): HA 4.424 4.424 4.091 0.333 RESID 20 (M): C 178.924 178.924 178.435 0.489 RESID 20 (M): CA 57.480 57.480 58.201 -0.721 RESID 20 (M): CB 31.929 31.929 31.792 0.137 RESID 20 (M): H 8.865 8.865 8.356 0.509 RESID 21 (N): N 118.455 118.455 118.461 -0.006 RESID 21 (N): HA 4.542 4.542 4.429 0.113 RESID 21 (N): C 178.249 178.249 177.727 0.522 RESID 21 (N): CA 56.305 56.305 57.191 -0.886 RESID 21 (N): CB 37.916 37.916 38.434 -0.519 RESID 21 (N): H 8.453 8.453 7.947 0.506 RESID 22 (S): N 116.036 116.036 115.333 0.703 RESID 22 (S): HA 4.196 4.196 4.265 -0.069 RESID 22 (S): C 178.143 178.143 176.288 1.855 RESID 22 (S): CA 62.256 62.256 60.714 1.542 RESID 22 (S): CB 62.870 62.870 63.124 -0.254 RESID 22 (S): H 7.959 7.959 8.243 -0.284 RESID 23 (F): N 124.987 124.987 124.457 0.530 RESID 23 (F): HA 4.005 4.005 4.043 -0.038 RESID 23 (F): C 175.652 175.652 176.944 -1.292 RESID 23 (F): CA 60.525 60.525 61.303 -0.778 RESID 23 (F): CB 38.899 38.899 38.878 0.021 RESID 23 (F): H 9.045 9.045 8.322 0.723 RESID 24 (M): N 117.260 117.260 115.890 1.370 RESID 24 (M): HA 4.040 4.040 3.817 0.223 RESID 24 (M): C 179.797 179.797 178.710 1.087 RESID 24 (M): CA 56.047 56.047 56.161 -0.114 RESID 24 (M): CB 30.308 30.308 30.742 -0.434 RESID 24 (M): H 8.302 8.302 8.097 0.205 RESID 25 (Q): N 120.167 120.167 118.546 1.621 RESID 25 (Q): HA 3.985 3.985 4.054 -0.069 RESID 25 (Q): C 179.870 179.870 178.355 1.515 RESID 25 (Q): CA 59.136 59.136 58.484 0.652 RESID 25 (Q): CB 28.234 28.234 28.608 -0.374 RESID 25 (Q): H 8.038 8.038 7.519 0.519 RESID 26 (G): N 107.636 107.636 105.697 1.939 RESID 26 (G): C 176.387 176.387 175.716 0.671 RESID 26 (G): CA 46.911 46.911 45.571 1.340 RESID 26 (G): H 8.095 8.095 7.643 0.452 RESID 27 (L): N 122.877 122.877 123.413 -0.536 RESID 27 (L): HA 3.783 3.783 3.960 -0.177 RESID 27 (L): C 178.564 178.564 178.610 -0.046 RESID 27 (L): CA 57.262 57.262 56.818 0.444 RESID 27 (L): CB 42.076 42.076 41.588 0.488 RESID 27 (L): H 8.369 8.369 8.101 0.268 RESID 28 (S): N 109.474 109.474 114.489 -5.015 RESID 28 (S): HA 4.138 4.138 4.155 -0.017 RESID 28 (S): C 174.421 174.421 175.439 -1.018 RESID 28 (S): CA 61.153 61.153 61.261 -0.109 RESID 28 (S): CB 63.320 63.320 62.945 0.375 RESID 28 (S): H 7.527 7.527 8.216 -0.689 RESID 29 (S): N 114.550 114.550 114.938 -0.388 RESID 29 (S): HA 4.734 4.734 4.604 0.130 RESID 29 (S): C 173.970 173.970 174.203 -0.233 RESID 29 (S): CA 57.927 57.927 58.114 -0.187 RESID 29 (S): CB 64.500 64.500 63.793 0.707 RESID 29 (S): H 7.449 7.449 7.575 -0.126 RESID 30 (M): N 122.420 122.420 122.607 -0.187 RESID 30 (M): HA 4.952 4.952 4.810 0.142 RESID 30 (M): C 174.195 174.195 174.262 -0.067 RESID 30 (M): CA 53.638 53.638 51.868 1.770 RESID 30 (M): CB 32.305 32.305 31.622 0.683 RESID 30 (M): H 7.674 7.674 7.685 -0.011 RESID 31 (P): HA 4.669 4.669 4.589 0.080 RESID 31 (P): CA 62.880 62.880 63.243 -0.363 RESID 31 (P): CB 32.742 32.742 32.880 -0.138 RESID 32 (G): N 106.222 106.222 108.152 -1.930 RESID 32 (G): C 172.454 172.454 173.768 -1.314 RESID 32 (G): CA 45.608 45.608 44.879 0.729 RESID 32 (G): H 8.415 8.415 8.572 -0.157 RESID 33 (F): N 116.404 116.404 118.326 -1.922 RESID 33 (F): HA 5.167 5.167 4.989 0.178 RESID 33 (F): C 176.387 176.387 175.583 0.804 RESID 33 (F): CA 56.750 56.750 56.907 -0.157 RESID 33 (F): CB 42.080 42.080 41.581 0.499 RESID 33 (F): H 7.871 7.871 7.293 0.578 RESID 34 (T): N 113.684 113.684 112.675 1.009 RESID 34 (T): HA 4.545 4.545 4.557 -0.012 RESID 34 (T): C 175.066 175.066 174.517 0.549 RESID 34 (T): CA 60.339 60.339 60.237 0.102 RESID 34 (T): CB 70.381 70.381 70.941 -0.560 RESID 34 (T): H 8.899 8.899 8.075 0.824 RESID 35 (A): N 122.927 122.927 125.304 -2.377 RESID 35 (A): HA 4.092 4.092 4.206 -0.114 RESID 35 (A): C 180.755 180.755 179.470 1.285 RESID 35 (A): CA 55.827 55.827 55.218 0.609 RESID 35 (A): CB 18.098 18.098 18.698 -0.600 RESID 35 (A): H 8.864 8.864 8.711 0.153 RESID 36 (S): N 112.708 112.708 113.357 -0.649 RESID 36 (S): HA 4.276 4.276 4.045 0.231 RESID 36 (S): C 177.033 177.033 176.447 0.586 RESID 36 (S): CA 61.403 61.403 61.706 -0.303 RESID 36 (S): CB 62.371 62.371 62.838 -0.467 RESID 36 (S): H 8.389 8.389 8.091 0.298 RESID 37 (Q): N 121.595 121.595 120.982 0.613 RESID 37 (Q): HA 4.272 4.272 4.142 0.130 RESID 37 (Q): C 179.149 179.149 178.983 0.166 RESID 37 (Q): CA 58.638 58.638 59.005 -0.367 RESID 37 (Q): CB 29.123 29.123 28.704 0.419 RESID 37 (Q): H 7.621 7.621 7.600 0.021 RESID 38 (L): N 119.852 119.852 120.013 -0.161 RESID 38 (L): HA 3.838 3.838 3.832 0.006 RESID 38 (L): C 179.675 179.675 179.031 0.644 RESID 38 (L): CA 57.929 57.929 57.892 0.037 RESID 38 (L): CB 40.918 40.918 41.398 -0.480 RESID 38 (L): H 8.341 8.341 8.505 -0.164 RESID 39 (D): N 122.065 122.065 119.566 2.499 RESID 39 (D): HA 4.439 4.439 4.279 0.160 RESID 39 (D): C 179.224 179.224 178.410 0.814 RESID 39 (D): CA 57.710 57.710 58.083 -0.373 RESID 39 (D): CB 40.245 40.245 40.823 -0.578 RESID 39 (D): H 7.955 7.955 8.403 -0.448 RESID 40 (D): N 121.957 121.957 120.019 1.938 RESID 40 (D): HA 4.483 4.483 4.360 0.123 RESID 40 (D): C 179.600 179.600 178.575 1.025 RESID 40 (D): CA 57.745 57.745 57.886 -0.141 RESID 40 (D): CB 40.190 40.190 40.856 -0.666 RESID 40 (D): H 8.022 8.022 7.657 0.365 RESID 41 (M): N 121.160 121.160 120.104 1.056 RESID 41 (M): HA 4.204 4.204 4.017 0.187 RESID 41 (M): C 177.693 177.693 177.886 -0.193 RESID 41 (M): CA 57.634 57.634 59.432 -1.798 RESID 41 (M): CB 31.422 31.422 32.596 -1.174 RESID 41 (M): H 8.668 8.668 8.283 0.385 RESID 42 (S): N 116.421 116.421 114.502 1.919 RESID 42 (S): HA 4.304 4.304 4.206 0.098 RESID 42 (S): C 177.483 177.483 176.618 0.865 RESID 42 (S): CA 62.075 62.075 61.585 0.490 RESID 42 (S): CB 62.765 62.765 63.032 -0.267 RESID 42 (S): H 8.375 8.375 8.461 -0.086 RESID 43 (T): N 118.797 118.797 118.893 -0.096 RESID 43 (T): HA 4.042 4.042 4.026 0.016 RESID 43 (T): C 177.258 177.258 176.685 0.573 RESID 43 (T): CA 66.584 66.584 67.067 -0.483 RESID 43 (T): CB 68.490 68.490 68.641 -0.151 RESID 43 (T): H 7.928 7.928 7.732 0.196 RESID 44 (I): N 122.960 122.960 120.761 2.199 RESID 44 (I): HA 3.930 3.930 3.808 0.121 RESID 44 (I): C 178.564 178.564 177.754 0.810 RESID 44 (I): CA 64.483 64.483 62.639 1.844 RESID 44 (I): CB 38.015 38.015 36.374 1.641 RESID 44 (I): H 7.863 7.863 8.138 -0.275 RESID 45 (A): N 124.792 124.792 122.493 2.299 RESID 45 (A): HA 4.122 4.122 3.979 0.143 RESID 45 (A): C 179.404 179.404 179.961 -0.557 RESID 45 (A): CA 56.009 56.009 55.504 0.505 RESID 45 (A): CB 18.908 18.908 18.158 0.750 RESID 45 (A): H 8.853 8.853 8.550 0.303 RESID 46 (Q): N 116.307 116.307 117.808 -1.501 RESID 46 (Q): HA 4.068 4.068 4.039 0.029 RESID 46 (Q): C 179.014 179.014 178.503 0.511 RESID 46 (Q): CA 58.903 58.903 58.173 0.730 RESID 46 (Q): CB 28.250 28.250 27.909 0.341 RESID 46 (Q): H 8.238 8.238 7.897 0.341 RESID 47 (S): N 115.959 115.959 115.906 0.053 RESID 47 (S): HA 4.261 4.261 4.161 0.100 RESID 47 (S): C 177.483 177.483 176.752 0.731 RESID 47 (S): CA 61.526 61.526 61.246 0.280 RESID 47 (S): CB 62.842 62.842 62.832 0.010 RESID 47 (S): H 8.223 8.223 7.569 0.654 RESID 48 (M): N 121.963 121.963 120.424 1.539 RESID 48 (M): HA 4.110 4.110 4.001 0.109 RESID 48 (M): C 177.798 177.798 178.171 -0.373 RESID 48 (M): CA 57.531 57.531 57.520 0.011 RESID 48 (M): CB 31.169 31.169 31.656 -0.487 RESID 48 (M): H 8.245 8.245 7.813 0.432 RESID 49 (V): N 119.045 119.045 119.222 -0.177 RESID 49 (V): HA 3.300 3.300 3.551 -0.251 RESID 49 (V): C 177.910 177.910 178.113 -0.203 RESID 49 (V): CA 67.811 67.811 67.055 0.756 RESID 49 (V): CB 31.370 31.370 31.018 0.352 RESID 49 (V): H 7.809 7.809 7.880 -0.071 RESID 50 (Q): N 118.357 118.357 118.593 -0.236 RESID 50 (Q): HA 4.091 4.091 3.872 0.219 RESID 50 (Q): C 179.449 179.449 178.501 0.948 RESID 50 (Q): CA 59.056 59.056 59.424 -0.368 RESID 50 (Q): CB 28.020 28.020 28.027 -0.007 RESID 50 (Q): H 8.225 8.225 8.571 -0.346 RESID 51 (S): N 117.253 117.253 115.004 2.249 RESID 51 (S): HA 4.235 4.235 4.182 0.053 RESID 51 (S): C 176.374 176.374 176.721 -0.347 RESID 51 (S): CA 62.752 62.752 61.718 1.034 RESID 51 (S): CB 62.963 62.963 62.742 0.221 RESID 51 (S): H 8.328 8.328 7.740 0.588 RESID 52 (I): N 123.114 123.114 121.854 1.260 RESID 52 (I): HA 3.599 3.599 3.696 -0.097 RESID 52 (I): C 178.684 178.684 177.879 0.805 RESID 52 (I): CA 64.736 64.736 64.755 -0.019 RESID 52 (I): CB 37.838 37.838 37.671 0.167 RESID 52 (I): H 8.147 8.147 7.178 0.969 RESID 53 (Q): N 120.011 120.011 119.160 0.851 RESID 53 (Q): HA 3.946 3.946 3.995 -0.049 RESID 53 (Q): C 179.014 179.014 178.969 0.045 RESID 53 (Q): CA 59.501 59.501 58.810 0.691 RESID 53 (Q): CB 27.901 27.901 27.875 0.026 RESID 53 (Q): H 8.583 8.583 8.670 -0.087 RESID 54 (S): N 115.479 115.479 116.597 -1.118 RESID 54 (S): HA 4.302 4.302 4.243 0.059 RESID 54 (S): C 176.822 176.822 176.524 0.298 RESID 54 (S): CA 61.492 61.492 61.903 -0.411 RESID 54 (S): CB 62.880 62.880 62.942 -0.062 RESID 54 (S): H 8.271 8.271 7.736 0.535 RESID 55 (L): N 121.519 121.519 122.190 -0.671 RESID 55 (L): HA 4.068 4.068 3.952 0.116 RESID 55 (L): C 179.434 179.434 178.641 0.793 RESID 55 (L): CA 57.793 57.793 58.307 -0.514 RESID 55 (L): CB 42.245 42.245 41.597 0.648 RESID 55 (L): H 7.974 7.974 8.248 -0.274 RESID 56 (A): N 121.040 121.040 119.131 1.909 RESID 56 (A): HA 4.228 4.228 4.342 -0.114 RESID 56 (A): C 180.530 180.530 178.286 2.244 RESID 56 (A): CA 54.331 54.331 53.901 0.430 RESID 56 (A): CB 18.075 18.075 18.737 -0.662 RESID 56 (A): H 8.032 8.032 8.308 -0.276 RESID 57 (A): N 121.325 121.325 120.169 1.156 RESID 57 (A): HA 4.219 4.219 4.309 -0.090 RESID 57 (A): C 179.344 179.344 179.146 0.198 RESID 57 (A): CA 54.446 54.446 53.853 0.593 RESID 57 (A): CB 18.470 18.470 19.333 -0.863 RESID 57 (A): H 8.030 8.030 7.420 0.610 RESID 58 (Q): N 114.257 114.257 116.435 -2.178 RESID 58 (Q): HA 4.356 4.356 4.348 0.008 RESID 58 (Q): C 176.612 176.612 176.315 0.297 RESID 58 (Q): CA 55.957 55.957 55.582 0.375 RESID 58 (Q): CB 29.767 29.767 29.527 0.239 RESID 58 (Q): H 7.751 7.751 8.352 -0.601 RESID 59 (G): N 108.304 108.304 107.516 0.788 RESID 59 (G): C 174.856 174.856 174.465 0.391 RESID 59 (G): CA 46.197 46.197 45.729 0.468 RESID 59 (G): H 7.910 7.910 7.770 0.140 RESID 60 (R): N 118.258 118.258 117.494 0.764 RESID 60 (R): HA 4.553 4.553 4.535 0.018 RESID 60 (R): C 175.847 175.847 176.077 -0.230 RESID 60 (R): CA 55.658 55.658 54.822 0.836 RESID 60 (R): CB 31.714 31.714 31.675 0.039 RESID 60 (R): H 8.108 8.108 8.374 -0.266 RESID 61 (T): N 115.924 115.924 118.678 -2.754 RESID 61 (T): HA 4.785 4.785 4.271 0.514 RESID 61 (T): C 173.654 173.654 174.250 -0.596 RESID 61 (T): CA 63.140 63.140 62.876 0.264 RESID 61 (T): CB 68.602 68.602 67.974 0.628 RESID 61 (T): H 7.970 7.970 8.091 -0.121 RESID 62 (S): N 119.666 119.666 120.707 -1.041 RESID 62 (S): HA 4.902 4.902 4.852 0.050 RESID 62 (S): C 173.207 173.207 173.830 -0.623 RESID 62 (S): CA 56.193 56.193 56.068 0.125 RESID 62 (S): CB 63.781 63.781 62.948 0.833 RESID 62 (S): H 7.788 7.788 8.146 -0.358 RESID 63 (P): HA 4.313 4.313 4.195 0.118 RESID 63 (P): CA 65.746 65.746 65.979 -0.233 RESID 63 (P): CB 32.147 32.147 32.016 0.132 RESID 64 (N): HA 4.550 4.550 4.556 -0.006 RESID 64 (N): CA 56.202 56.202 55.792 0.410 RESID 64 (N): CB 38.000 38.000 38.164 -0.164 RESID 65 (K): N 120.530 120.530 121.216 -0.686 RESID 65 (K): HA 4.197 4.197 4.107 0.090 RESID 65 (K): C 178.999 178.999 178.477 0.522 RESID 65 (K): CA 58.250 58.250 59.023 -0.773 RESID 65 (K): CB 32.498 32.498 32.341 0.157 RESID 65 (K): H 7.770 7.770 7.647 0.123 RESID 66 (L): N 118.804 118.804 120.010 -1.206 RESID 66 (L): HA 4.070 4.070 4.095 -0.025 RESID 66 (L): C 178.928 178.928 179.062 -0.134 RESID 66 (L): CA 57.928 57.928 57.631 0.297 RESID 66 (L): CB 41.329 41.329 41.367 -0.038 RESID 66 (L): H 7.932 7.932 7.734 0.198 RESID 67 (Q): N 119.307 119.307 118.713 0.594 RESID 67 (Q): HA 4.224 4.224 4.004 0.220 RESID 67 (Q): C 178.789 178.789 178.139 0.650 RESID 67 (Q): CA 58.862 58.862 59.143 -0.281 RESID 67 (Q): CB 28.052 28.052 28.625 -0.573 RESID 67 (Q): H 8.160 8.160 8.357 -0.197 RESID 68 (A): N 122.124 122.124 122.053 0.071 RESID 68 (A): HA 4.190 4.190 4.166 0.024 RESID 68 (A): C 180.320 180.320 179.577 0.743 RESID 68 (A): CA 55.282 55.282 54.748 0.534 RESID 68 (A): CB 18.251 18.251 18.433 -0.182 RESID 68 (A): H 7.844 7.844 7.667 0.177 RESID 69 (L): N 119.481 119.481 119.611 -0.130 RESID 69 (L): HA 3.912 3.912 3.927 -0.015 RESID 69 (L): C 178.864 178.864 178.996 -0.132 RESID 69 (L): CA 57.904 57.904 57.944 -0.040 RESID 69 (L): CB 41.052 41.052 40.216 0.836 RESID 69 (L): H 7.819 7.819 7.845 -0.026 RESID 70 (N): N 119.633 119.633 118.361 1.272 RESID 70 (N): HA 4.553 4.553 4.532 0.021 RESID 70 (N): C 177.483 177.483 177.856 -0.373 RESID 70 (N): CA 57.125 57.125 56.849 0.277 RESID 70 (N): CB 38.392 38.392 38.518 -0.126 RESID 70 (N): H 8.265 8.265 8.000 0.265 RESID 71 (M): N 118.024 118.024 118.830 -0.806 RESID 71 (M): HA 4.201 4.201 4.284 -0.083 RESID 71 (M): C 178.279 178.279 178.734 -0.455 RESID 71 (M): CA 59.445 59.445 58.964 0.481 RESID 71 (M): CB 32.313 32.313 32.663 -0.350 RESID 71 (M): H 8.098 8.098 7.489 0.609 RESID 72 (R): N 121.985 121.985 120.370 1.615 RESID 72 (R): HA 3.981 3.981 4.097 -0.116 RESID 72 (R): C 179.059 179.059 178.461 0.598 RESID 72 (R): CA 59.058 59.058 58.146 0.912 RESID 72 (R): CB 30.120 30.120 29.472 0.648 RESID 72 (R): H 8.292 8.292 8.092 0.200 RESID 73 (F): N 122.085 122.085 120.570 1.515 RESID 73 (F): HA 4.529 4.529 4.152 0.377 RESID 73 (F): C 177.258 177.258 176.743 0.515 RESID 73 (F): CA 59.248 59.248 60.933 -1.685 RESID 73 (F): CB 39.527 39.527 38.770 0.757 RESID 73 (F): H 8.703 8.703 8.447 0.256 RESID 74 (A): N 119.273 119.273 120.495 -1.222 RESID 74 (A): HA 3.764 3.764 3.701 0.063 RESID 74 (A): C 179.374 179.374 179.389 -0.015 RESID 74 (A): CA 55.324 55.324 54.920 0.404 RESID 74 (A): CB 20.509 20.509 18.533 1.976 RESID 74 (A): H 8.598 8.598 7.648 0.950 RESID 75 (S): N 113.611 113.611 113.849 -0.238 RESID 75 (S): HA 3.636 3.636 4.117 -0.481 RESID 75 (S): CA 61.936 61.936 61.504 0.432 RESID 75 (S): CB 61.869 61.869 62.324 -0.455 RESID 75 (S): H 8.780 8.780 8.063 0.717 RESID 76 (S): N 119.013 119.013 120.011 -0.998 RESID 76 (S): HA 4.310 4.310 4.194 0.116 RESID 76 (S): CA 62.536 62.536 61.885 0.651 RESID 76 (S): CB 62.943 62.943 62.923 0.020 RESID 76 (S): H 8.210 8.210 8.376 -0.166 RESID 77 (M): N 120.105 120.105 120.241 -0.136 RESID 77 (M): HA 4.027 4.027 4.096 -0.069 RESID 77 (M): C 178.354 178.354 177.827 0.527 RESID 77 (M): CA 59.954 59.954 59.066 0.888 RESID 77 (M): CB 34.616 34.616 32.360 2.256 RESID 77 (M): H 8.005 8.005 7.407 0.598 RESID 78 (A): N 121.530 121.530 123.159 -1.629 RESID 78 (A): HA 3.933 3.933 4.048 -0.115 RESID 78 (A): C 178.354 178.354 179.597 -1.243 RESID 78 (A): CA 55.427 55.427 55.447 -0.020 RESID 78 (A): CB 20.344 20.344 17.829 2.515 RESID 78 (A): H 8.550 8.550 7.812 0.738 RESID 79 (E): N 117.137 117.137 117.629 -0.492 RESID 79 (E): HA 3.919 3.919 4.042 -0.123 RESID 79 (E): C 178.894 178.894 178.283 0.611 RESID 79 (E): CA 59.445 59.445 59.102 0.342 RESID 79 (E): CB 29.895 29.895 29.664 0.231 RESID 79 (E): H 7.737 7.737 8.076 -0.339 RESID 80 (I): N 118.063 118.063 118.883 -0.820 RESID 80 (I): HA 3.932 3.932 3.811 0.121 RESID 80 (I): C 179.014 179.014 177.965 1.049 RESID 80 (I): CA 63.727 63.727 64.365 -0.638 RESID 80 (I): CB 38.208 38.208 38.413 -0.205 RESID 80 (I): H 7.239 7.239 7.279 -0.040 RESID 81 (A): N 121.494 121.494 123.037 -1.543 RESID 81 (A): HA 3.961 3.961 4.556 -0.595 RESID 81 (A): C 177.258 177.258 179.736 -2.478 RESID 81 (A): CA 54.668 54.668 54.741 -0.073 RESID 81 (A): CB 17.887 17.887 18.570 -0.683 RESID 81 (A): H 8.495 8.495 8.504 -0.009 RESID 82 (A): N 116.416 116.416 119.858 -3.442 RESID 82 (A): HA 4.316 4.316 4.075 0.241 RESID 82 (A): C 177.693 177.693 178.464 -0.771 RESID 82 (A): CA 52.630 52.630 53.848 -1.218 RESID 82 (A): CB 19.224 19.224 18.049 1.175 RESID 82 (A): H 8.034 8.034 8.308 -0.274 RESID 83 (S): N 112.672 112.672 113.383 -0.711 RESID 83 (S): HA 4.299 4.299 4.326 -0.027 RESID 83 (S): C 174.856 174.856 174.327 0.529 RESID 83 (S): CA 59.329 59.329 59.259 0.070 RESID 83 (S): CB 63.943 63.943 63.413 0.530 RESID 83 (S): H 7.437 7.437 7.675 -0.238 RESID 84 (E): N 122.890 122.890 120.040 2.850 RESID 84 (E): HA 4.420 4.420 3.999 0.421 RESID 84 (E): C 176.597 176.597 174.830 1.767 RESID 84 (E): CA 56.586 56.586 57.354 -0.768 RESID 84 (E): CB 30.648 30.648 28.215 2.433 RESID 84 (E): H 8.245 8.245 7.664 0.581 RESID 85 (E): N 122.062 122.062 121.587 0.475 RESID 85 (E): HA 4.285 4.285 4.578 -0.293 RESID 85 (E): C 177.258 177.258 176.650 0.608 RESID 85 (E): CA 57.128 57.128 54.957 2.171 RESID 85 (E): CB 30.121 30.121 32.163 -2.042 RESID 85 (E): H 8.477 8.477 8.069 0.408 RESID 86 (G): N 110.431 110.431 111.652 -1.221 RESID 86 (G): C 174.856 174.856 174.575 0.281 RESID 86 (G): CA 45.654 45.654 45.986 -0.332 RESID 86 (G): H 8.563 8.563 8.518 0.045 RESID 87 (G): N 108.508 108.508 112.238 -3.730 RESID 87 (G): C 174.436 174.436 175.165 -0.729 RESID 87 (G): CA 45.396 45.396 44.191 1.205 RESID 87 (G): H 8.274 8.274 7.959 0.315 RESID 88 (G): N 107.821 107.821 109.915 -2.094 RESID 88 (G): C 173.325 173.325 175.353 -2.028 RESID 88 (G): CA 44.814 44.814 45.382 -0.568 RESID 88 (G): H 8.105 8.105 7.703 0.402 RESID 89 (S): N 115.747 115.747 120.272 -4.525 RESID 89 (S): HA 4.582 4.582 4.263 0.319 RESID 89 (S): C 175.066 175.066 175.364 -0.298 RESID 89 (S): CA 57.256 57.256 59.207 -1.951 RESID 89 (S): CB 65.130 65.130 63.321 1.809 RESID 89 (S): H 8.476 8.476 8.103 0.373 RESID 90 (L): N 124.735 124.735 128.637 -3.902 RESID 90 (L): HA 4.106 4.106 3.999 0.107 RESID 90 (L): C 179.434 179.434 178.014 1.420 RESID 90 (L): CA 58.434 58.434 57.911 0.523 RESID 90 (L): CB 41.377 41.377 42.097 -0.720 RESID 90 (L): H 8.860 8.860 8.646 0.214 RESID 91 (S): N 113.851 113.851 113.325 0.526 RESID 91 (S): C 177.325 177.325 176.585 0.740 RESID 91 (S): CA 61.261 61.261 61.090 0.171 RESID 91 (S): CB 62.010 62.010 62.497 -0.487 RESID 91 (S): H 8.537 8.537 8.299 0.238 RESID 92 (T): N 120.889 120.889 118.764 2.125 RESID 92 (T): HA 3.993 3.993 4.104 -0.111 RESID 92 (T): C 176.162 176.162 176.610 -0.448 RESID 92 (T): CA 66.467 66.467 65.903 0.563 RESID 92 (T): CB 68.285 68.285 68.397 -0.112 RESID 92 (T): H 7.795 7.795 7.649 0.146 RESID 93 (K): N 120.210 120.210 121.969 -1.759 RESID 93 (K): HA 3.798 3.798 3.644 0.154 RESID 93 (K): CA 61.044 61.044 59.818 1.226 RESID 93 (K): CB 33.470 33.470 31.985 1.485 RESID 93 (K): H 8.098 8.098 7.385 0.713 RESID 94 (T): N 111.485 111.485 112.789 -1.304 RESID 94 (T): HA 3.936 3.936 4.150 -0.214 RESID 94 (T): C 177.033 177.033 177.048 -0.015 RESID 94 (T): CA 66.974 66.974 66.366 0.608 RESID 94 (T): CB 68.013 68.013 68.117 -0.104 RESID 94 (T): H 8.891 8.891 8.363 0.528 RESID 95 (S): N 118.938 118.938 118.771 0.167 RESID 95 (S): HA 4.394 4.394 4.254 0.140 RESID 95 (S): C 177.828 177.828 176.784 1.044 RESID 95 (S): CA 61.990 61.990 61.788 0.203 RESID 95 (S): CB 62.580 62.580 62.686 -0.106 RESID 95 (S): H 8.118 8.118 7.842 0.276 RESID 96 (S): N 121.520 121.520 119.024 2.496 RESID 96 (S): HA 4.457 4.457 4.248 0.209 RESID 96 (S): CA 62.695 62.695 61.789 0.905 RESID 96 (S): CB 62.796 62.796 63.317 -0.521 RESID 96 (S): H 8.603 8.603 7.637 0.966 RESID 97 (I): N 122.420 122.420 122.861 -0.441 RESID 97 (I): HA 3.792 3.792 3.759 0.033 RESID 97 (I): C 177.693 177.693 177.852 -0.159 RESID 97 (I): CA 66.722 66.722 65.832 0.890 RESID 97 (I): CB 38.645 38.645 37.886 0.759 RESID 97 (I): H 8.516 8.516 7.962 0.554 RESID 98 (A): N 122.031 122.031 121.235 0.796 RESID 98 (A): HA 4.063 4.063 4.205 -0.142 RESID 98 (A): C 180.740 180.740 179.762 0.978 RESID 98 (A): CA 56.158 56.158 54.911 1.247 RESID 98 (A): CB 18.347 18.347 18.187 0.160 RESID 98 (A): H 8.437 8.437 7.948 0.489 RESID 99 (S): N 115.676 115.676 115.273 0.403 RESID 99 (S): HA 4.369 4.369 4.299 0.070 RESID 99 (S): C 177.168 177.168 176.498 0.670 RESID 99 (S): CA 61.959 61.959 61.480 0.478 RESID 99 (S): CB 63.160 63.160 63.103 0.057 RESID 99 (S): H 8.611 8.611 7.664 0.947 RESID 100 (A): N 124.275 124.275 124.216 0.059 RESID 100 (A): HA 4.243 4.243 4.011 0.232 RESID 100 (A): C 181.851 181.851 179.518 2.333 RESID 100 (A): CA 55.321 55.321 54.965 0.356 RESID 100 (A): CB 18.479 18.479 18.264 0.215 RESID 100 (A): H 8.973 8.973 7.937 1.036 RESID 101 (M): N 118.986 118.986 118.897 0.089 RESID 101 (M): HA 4.063 4.063 4.197 -0.134 RESID 101 (M): C 177.483 177.483 178.629 -1.146 RESID 101 (M): CA 60.999 60.999 60.224 0.775 RESID 101 (M): CB 34.583 34.583 33.039 1.544 RESID 101 (M): H 9.072 9.072 8.732 0.340 RESID 102 (S): N 116.650 116.650 114.507 2.143 RESID 102 (S): HA 4.370 4.370 4.310 0.060 RESID 102 (S): C 176.357 176.357 176.931 -0.574 RESID 102 (S): CA 63.278 63.278 61.979 1.299 RESID 102 (S): CB 62.523 62.523 62.785 -0.262 RESID 102 (S): H 8.673 8.673 8.437 0.236 RESID 103 (N): N 118.060 118.060 121.537 -3.477 RESID 103 (N): HA 4.477 4.477 4.578 -0.101 RESID 103 (N): C 176.603 176.603 177.271 -0.668 RESID 103 (N): CA 56.564 56.564 55.720 0.844 RESID 103 (N): CB 38.362 38.362 38.403 -0.041 RESID 103 (N): H 8.098 8.098 8.014 0.084 RESID 104 (A): N 122.235 122.235 122.650 -0.415 RESID 104 (A): HA 4.255 4.255 4.152 0.103 RESID 104 (A): C 181.701 181.701 180.260 1.441 RESID 104 (A): CA 54.815 54.815 54.651 0.163 RESID 104 (A): CB 18.177 18.177 18.184 -0.007 RESID 104 (A): H 7.919 7.919 8.331 -0.412 RESID 105 (F): N 119.159 119.159 120.692 -1.533 RESID 105 (F): HA 4.401 4.401 4.751 -0.350 RESID 105 (F): C 179.224 179.224 177.664 1.560 RESID 105 (F): CA 63.744 63.744 59.981 3.763 RESID 105 (F): CB 39.417 39.417 39.698 -0.281 RESID 105 (F): H 8.615 8.615 8.455 0.160 RESID 106 (L): N 121.765 121.765 119.217 2.548 RESID 106 (L): HA 3.741 3.741 4.018 -0.277 RESID 106 (L): C 179.074 179.074 178.311 0.763 RESID 106 (L): CA 59.086 59.086 58.207 0.879 RESID 106 (L): CB 41.265 41.265 41.757 -0.492 RESID 106 (L): H 8.259 8.259 8.073 0.186 RESID 107 (Q): N 114.755 114.755 116.619 -1.864 RESID 107 (Q): HA 4.189 4.189 4.284 -0.095 RESID 107 (Q): C 176.822 176.822 177.820 -0.998 RESID 107 (Q): CA 57.461 57.461 57.815 -0.354 RESID 107 (Q): CB 29.393 29.393 28.626 0.767 RESID 107 (Q): H 8.176 8.176 7.737 0.439 RESID 108 (T): N 108.074 108.074 112.494 -4.420 RESID 108 (T): HA 4.517 4.517 4.293 0.224 RESID 108 (T): C 175.952 175.952 175.704 0.248 RESID 108 (T): CA 62.526 62.526 64.741 -2.215 RESID 108 (T): CB 70.320 70.320 69.596 0.724 RESID 108 (T): H 7.740 7.740 7.754 -0.014 RESID 109 (T): N 113.029 113.029 113.667 -0.638 RESID 109 (T): HA 4.620 4.620 4.400 0.220 RESID 109 (T): C 176.162 176.162 174.859 1.303 RESID 109 (T): CA 62.255 62.255 62.092 0.164 RESID 109 (T): CB 70.768 70.768 69.598 1.170 RESID 109 (T): H 8.869 8.869 7.634 1.235 RESID 110 (G): N 109.433 109.433 109.446 -0.013 RESID 110 (G): C 172.889 172.889 173.505 -0.616 RESID 110 (G): CA 45.555 45.555 45.081 0.474 RESID 110 (G): H 8.298 8.298 7.619 0.679 RESID 111 (V): N 119.167 119.167 119.481 -0.314 RESID 111 (V): HA 4.266 4.266 4.320 -0.054 RESID 111 (V): C 174.421 174.421 174.988 -0.567 RESID 111 (V): CA 60.783 60.783 59.601 1.182 RESID 111 (V): CB 35.394 35.394 34.798 0.596 RESID 111 (V): H 7.786 7.786 7.472 0.314 RESID 112 (V): N 124.920 124.920 122.313 2.607 RESID 112 (V): HA 3.251 3.251 4.395 -1.144 RESID 112 (V): C 174.646 174.646 175.227 -0.581 RESID 112 (V): CA 64.409 64.409 60.928 3.481 RESID 112 (V): CB 32.626 32.626 32.530 0.096 RESID 112 (V): H 8.721 8.721 8.299 0.422 RESID 113 (N): HA 4.505 4.505 4.723 -0.218 RESID 113 (N): CA 50.080 50.080 52.579 -2.499 RESID 113 (N): CB 36.910 36.910 39.229 -2.319 RESID 114 (Q): N 123.939 123.939 128.326 -4.387 RESID 114 (Q): HA 3.944 3.944 4.486 -0.542 RESID 114 (Q): C 174.811 174.811 174.908 -0.097 RESID 114 (Q): CA 59.348 59.348 59.409 -0.061 RESID 114 (Q): CB 26.505 26.505 27.317 -0.812 RESID 114 (Q): H 8.368 8.368 8.867 -0.499 RESID 115 (P): HA 4.243 4.243 4.192 0.051 RESID 115 (P): CA 66.602 66.602 65.808 0.794 RESID 115 (P): CB 31.215 31.215 31.401 -0.186 RESID 116 (F): N 117.612 117.612 117.245 0.367 RESID 116 (F): HA 4.209 4.209 4.579 -0.370 RESID 116 (F): C 176.597 176.597 177.762 -1.165 RESID 116 (F): CA 61.261 61.261 60.944 0.317 RESID 116 (F): CB 39.506 39.506 39.374 0.132 RESID 116 (F): H 7.249 7.249 8.372 -1.123 RESID 117 (I): N 119.233 119.233 119.806 -0.573 RESID 117 (I): HA 3.537 3.537 3.699 -0.162 RESID 117 (I): C 178.789 178.789 177.865 0.924 RESID 117 (I): CA 65.677 65.677 64.821 0.856 RESID 117 (I): CB 38.125 38.125 37.636 0.489 RESID 117 (I): H 7.652 7.652 7.626 0.026 RESID 118 (N): N 119.875 119.875 119.443 0.432 RESID 118 (N): HA 4.304 4.304 4.520 -0.216 RESID 118 (N): C 177.033 177.033 177.983 -0.950 RESID 118 (N): CA 55.716 55.716 55.956 -0.240 RESID 118 (N): CB 37.423 37.423 37.904 -0.481 RESID 118 (N): H 8.975 8.975 8.007 0.968 RESID 119 (E): N 121.029 121.029 120.852 0.177 RESID 119 (E): HA 4.026 4.026 4.013 0.013 RESID 119 (E): C 178.564 178.564 178.846 -0.282 RESID 119 (E): CA 59.426 59.426 59.201 0.225 RESID 119 (E): CB 29.646 29.646 29.637 0.009 RESID 119 (E): H 8.120 8.120 7.860 0.260 RESID 120 (I): N 117.654 117.654 119.637 -1.983 RESID 120 (I): HA 3.734 3.734 3.741 -0.007 RESID 120 (I): C 178.279 178.279 178.114 0.165 RESID 120 (I): CA 62.756 62.756 65.210 -2.454 RESID 120 (I): CB 35.645 35.645 37.858 -2.213 RESID 120 (I): H 8.077 8.077 7.781 0.296 RESID 121 (T): N 112.585 112.585 113.770 -1.185 RESID 121 (T): HA 3.753 3.753 3.938 -0.185 RESID 121 (T): C 177.258 177.258 176.764 0.494 RESID 121 (T): CA 67.090 67.090 66.892 0.198 RESID 121 (T): CB 68.254 68.254 68.133 0.121 RESID 121 (T): H 8.640 8.640 8.277 0.363 RESID 122 (Q): N 123.063 123.063 120.384 2.679 RESID 122 (Q): HA 4.091 4.091 4.210 -0.119 RESID 122 (Q): C 179.014 179.014 178.593 0.421 RESID 122 (Q): CA 59.192 59.192 58.201 0.991 RESID 122 (Q): CB 28.020 28.020 27.899 0.121 RESID 122 (Q): H 8.111 8.111 7.643 0.468 RESID 123 (L): N 120.494 120.494 121.617 -1.123 RESID 123 (L): HA 3.841 3.841 3.999 -0.158 RESID 123 (L): C 178.354 178.354 179.103 -0.749 RESID 123 (L): CA 58.005 58.005 58.211 -0.206 RESID 123 (L): CB 42.580 42.580 41.672 0.908 RESID 123 (L): H 8.131 8.131 8.019 0.112 RESID 124 (V): N 118.543 118.543 120.743 -2.200 RESID 124 (V): HA 3.560 3.560 3.703 -0.143 RESID 124 (V): C 177.453 177.453 178.458 -1.005 RESID 124 (V): CA 67.297 67.297 67.109 0.188 RESID 124 (V): CB 31.526 31.526 31.437 0.089 RESID 124 (V): H 8.732 8.732 8.842 -0.110 RESID 125 (S): N 112.449 112.449 114.283 -1.834 RESID 125 (S): HA 4.044 4.044 4.144 -0.100 RESID 125 (S): C 175.937 175.937 176.606 -0.669 RESID 125 (S): CA 62.356 62.356 61.959 0.397 RESID 125 (S): CB 62.890 62.890 62.972 -0.083 RESID 125 (S): H 7.863 7.863 7.888 -0.025 RESID 126 (M): N 120.797 120.797 121.716 -0.919 RESID 126 (M): HA 4.051 4.051 4.133 -0.082 RESID 126 (M): C 179.254 179.254 177.687 1.567 RESID 126 (M): CA 58.939 58.939 58.787 0.152 RESID 126 (M): CB 32.625 32.625 32.625 -0.000 RESID 126 (M): H 8.033 8.033 7.707 0.326 RESID 127 (F): N 118.244 118.244 117.921 0.323 RESID 127 (F): HA 4.398 4.398 4.191 0.207 RESID 127 (F): C 178.128 178.128 176.810 1.318 RESID 127 (F): CA 59.991 59.991 60.790 -0.799 RESID 127 (F): CB 38.584 38.584 38.494 0.090 RESID 127 (F): H 8.753 8.753 8.480 0.273 RESID 128 (A): N 120.518 120.518 120.177 0.341 RESID 128 (A): HA 4.152 4.152 4.111 0.041 RESID 128 (A): C 178.789 178.789 180.288 -1.499 RESID 128 (A): CA 54.570 54.570 54.751 -0.181 RESID 128 (A): CB 19.373 19.373 18.569 0.804 RESID 128 (A): H 8.681 8.681 8.217 0.464 RESID 129 (Q): N 115.315 115.315 118.488 -3.173 RESID 129 (Q): HA 4.197 4.197 4.059 0.138 RESID 129 (Q): C 177.258 177.258 177.762 -0.504 RESID 129 (Q): CA 57.519 57.519 58.442 -0.923 RESID 129 (Q): CB 29.271 29.271 28.242 1.029 RESID 129 (Q): H 7.835 7.835 8.055 -0.220 RESID 130 (A): N 121.556 121.556 119.308 2.248 RESID 130 (A): HA 4.285 4.285 4.643 -0.358 RESID 130 (A): C 178.564 178.564 178.007 0.557 RESID 130 (A): CA 53.823 53.823 52.505 1.319 RESID 130 (A): CB 19.058 19.058 18.821 0.237 RESID 130 (A): H 7.758 7.758 7.357 0.401 RESID 131 (G): N 105.780 105.780 106.164 -0.384 RESID 131 (G): C 173.970 173.970 175.308 -1.338 RESID 131 (G): CA 45.702 45.702 45.312 0.390 RESID 131 (G): H 8.222 8.222 7.901 0.321 RESID 132 (M): N 118.358 118.358 118.548 -0.190 RESID 132 (M): HA 4.540 4.540 4.397 0.143 RESID 132 (M): C 175.952 175.952 176.087 -0.135 RESID 132 (M): CA 55.611 55.611 57.228 -1.617 RESID 132 (M): CB 33.473 33.473 33.538 -0.065 RESID 132 (M): H 7.763 7.763 7.520 0.243 RESID 133 (N): N 119.002 119.002 117.729 1.273 RESID 133 (N): HA 4.725 4.725 4.951 -0.226 RESID 133 (N): C 174.646 174.646 173.833 0.813 RESID 133 (N): CA 53.512 53.512 51.667 1.845 RESID 133 (N): CB 39.301 39.301 39.950 -0.649 RESID 133 (N): H 8.289 8.289 7.773 0.516 RESID 134 (D): N 120.907 120.907 122.379 -1.472 RESID 134 (D): HA 4.659 4.659 4.644 0.015 RESID 134 (D): C 176.162 176.162 175.439 0.723 RESID 134 (D): CA 54.379 54.379 55.779 -1.400 RESID 134 (D): CB 41.291 41.291 39.314 1.977 RESID 134 (D): H 8.364 8.364 8.798 -0.434 RESID 135 (V): N 119.971 119.971 120.723 -0.752 RESID 135 (V): HA 4.214 4.214 4.182 0.032 RESID 135 (V): C 176.162 176.162 176.047 0.115 RESID 135 (V): CA 62.157 62.157 62.001 0.156 RESID 135 (V): CB 32.644 32.644 32.722 -0.078 RESID 135 (V): H 8.118 8.118 8.048 0.070 RESID 136 (S): N 119.918 119.918 116.301 3.617 RESID 136 (S): HA 4.462 4.462 4.581 -0.119 RESID 136 (S): C 173.325 173.325 175.053 -1.728 RESID 136 (S): CA 58.342 58.342 58.150 0.192 RESID 136 (S): CB 64.041 64.041 63.862 0.179 RESID 136 (S): H 8.410 8.410 8.219 0.191 N HA C CA CB H RESID 4 (N): 3.641 -0.023 3.036 0.223 2.697 -0.564 RESID 6 (H): ----- 0.099 ----- -1.108 2.054 ----- RESID 7 (T): -1.028 -0.078 1.312 1.441 0.144 0.253 RESID 8 (T): 1.451 0.368 -1.877 -0.851 1.066 0.025 RESID 9 (P): ----- -0.206 ----- -0.707 -0.039 ----- RESID 10 (W): -4.438 0.276 -0.725 -1.560 2.446 -0.290 RESID 11 (T): -6.496 -0.286 -0.117 -0.534 0.009 -0.293 RESID 12 (N): -1.585 0.119 -1.220 0.916 0.486 -0.172 RESID 13 (P): ----- -0.303 ----- 0.005 -0.061 ----- RESID 14 (G): 1.827 ----- -0.324 -0.145 ----- 0.005 RESID 15 (L): 1.553 0.067 0.123 0.717 -0.118 0.764 RESID 16 (A): -0.837 -0.168 -0.383 0.651 1.027 -0.067 RESID 17 (E): -1.768 0.008 -0.980 -0.311 0.215 -0.177 RESID 18 (N): 0.579 -0.013 0.666 -0.139 -0.562 0.357 RESID 19 (F): -1.455 -0.433 -0.521 -0.078 0.255 1.024 RESID 20 (M): 0.913 0.333 0.489 -0.721 0.137 0.509 RESID 21 (N): -0.006 0.113 0.522 -0.886 -0.519 0.506 RESID 22 (S): 0.703 -0.069 1.855 1.542 -0.254 -0.284 RESID 23 (F): 0.530 -0.038 -1.292 -0.778 0.021 0.723 RESID 24 (M): 1.370 0.223 1.087 -0.114 -0.434 0.205 RESID 25 (Q): 1.621 -0.069 1.515 0.652 -0.374 0.519 RESID 26 (G): 1.939 ----- 0.671 1.340 ----- 0.452 RESID 27 (L): -0.536 -0.177 -0.046 0.444 0.488 0.268 RESID 28 (S): -5.015 -0.017 -1.018 -0.109 0.375 -0.689 RESID 29 (S): -0.388 0.130 -0.233 -0.187 0.707 -0.126 RESID 30 (M): -0.187 0.142 -0.067 1.770 0.683 -0.011 RESID 31 (P): ----- 0.080 ----- -0.363 -0.138 ----- RESID 32 (G): -1.930 ----- -1.314 0.729 ----- -0.157 RESID 33 (F): -1.922 0.178 0.804 -0.157 0.499 0.578 RESID 34 (T): 1.009 -0.012 0.549 0.102 -0.560 0.824 RESID 35 (A): -2.377 -0.114 1.285 0.609 -0.600 0.153 RESID 36 (S): -0.649 0.231 0.586 -0.303 -0.467 0.298 RESID 37 (Q): 0.613 0.130 0.166 -0.367 0.419 0.021 RESID 38 (L): -0.161 0.006 0.644 0.037 -0.480 -0.164 RESID 39 (D): 2.499 0.160 0.814 -0.373 -0.578 -0.448 RESID 40 (D): 1.938 0.123 1.025 -0.141 -0.666 0.365 RESID 41 (M): 1.056 0.187 -0.193 -1.798 -1.174 0.385 RESID 42 (S): 1.919 0.098 0.865 0.490 -0.267 -0.086 RESID 43 (T): -0.096 0.016 0.573 -0.483 -0.151 0.196 RESID 44 (I): 2.199 0.121 0.810 1.844 1.641 -0.275 RESID 45 (A): 2.299 0.143 -0.557 0.505 0.750 0.303 RESID 46 (Q): -1.501 0.029 0.511 0.730 0.341 0.341 RESID 47 (S): 0.053 0.100 0.731 0.280 0.010 0.654 RESID 48 (M): 1.539 0.109 -0.373 0.011 -0.487 0.432 RESID 49 (V): -0.177 -0.251 -0.203 0.756 0.352 -0.071 RESID 50 (Q): -0.236 0.219 0.948 -0.368 -0.007 -0.346 RESID 51 (S): 2.249 0.053 -0.347 1.034 0.221 0.588 RESID 52 (I): 1.260 -0.097 0.805 -0.019 0.167 0.969 RESID 53 (Q): 0.851 -0.049 0.045 0.691 0.026 -0.087 RESID 54 (S): -1.118 0.059 0.298 -0.411 -0.062 0.535 RESID 55 (L): -0.671 0.116 0.793 -0.514 0.648 -0.274 RESID 56 (A): 1.909 -0.114 2.244 0.430 -0.662 -0.276 RESID 57 (A): 1.156 -0.090 0.198 0.593 -0.863 0.610 RESID 58 (Q): -2.178 0.008 0.297 0.375 0.239 -0.601 RESID 59 (G): 0.788 ----- 0.391 0.468 ----- 0.140 RESID 60 (R): 0.764 0.018 -0.230 0.836 0.039 -0.266 RESID 61 (T): -2.754 0.514 -0.596 0.264 0.628 -0.121 RESID 62 (S): -1.041 0.050 -0.623 0.125 0.833 -0.358 RESID 63 (P): ----- 0.118 ----- -0.233 0.132 ----- RESID 64 (N): ----- -0.006 ----- 0.410 -0.164 ----- RESID 65 (K): -0.686 0.090 0.522 -0.773 0.157 0.123 RESID 66 (L): -1.206 -0.025 -0.134 0.297 -0.038 0.198 RESID 67 (Q): 0.594 0.220 0.650 -0.281 -0.573 -0.197 RESID 68 (A): 0.071 0.024 0.743 0.534 -0.182 0.177 RESID 69 (L): -0.130 -0.015 -0.132 -0.040 0.836 -0.026 RESID 70 (N): 1.272 0.021 -0.373 0.277 -0.126 0.265 RESID 71 (M): -0.806 -0.083 -0.455 0.481 -0.350 0.609 RESID 72 (R): 1.615 -0.116 0.598 0.912 0.648 0.200 RESID 73 (F): 1.515 0.377 0.515 -1.685 0.757 0.256 RESID 74 (A): -1.222 0.063 -0.015 0.404 1.976 0.950 RESID 75 (S): -0.238 -0.481 ----- 0.432 -0.455 0.717 RESID 76 (S): -0.998 0.116 ----- 0.651 0.020 -0.166 RESID 77 (M): -0.136 -0.069 0.527 0.888 2.256 0.598 RESID 78 (A): -1.629 -0.115 -1.243 -0.020 2.515 0.738 RESID 79 (E): -0.492 -0.123 0.611 0.342 0.231 -0.339 RESID 80 (I): -0.820 0.121 1.049 -0.638 -0.205 -0.040 RESID 81 (A): -1.543 -0.595 -2.478 -0.073 -0.683 -0.009 RESID 82 (A): -3.442 0.241 -0.771 -1.218 1.175 -0.274 RESID 83 (S): -0.711 -0.027 0.529 0.070 0.530 -0.238 RESID 84 (E): 2.850 0.421 1.767 -0.768 2.433 0.581 RESID 85 (E): 0.475 -0.293 0.608 2.171 -2.042 0.408 RESID 86 (G): -1.221 ----- 0.281 -0.332 ----- 0.045 RESID 87 (G): -3.730 ----- -0.729 1.205 ----- 0.315 RESID 88 (G): -2.094 ----- -2.028 -0.568 ----- 0.402 RESID 89 (S): -4.525 0.319 -0.298 -1.951 1.809 0.373 RESID 90 (L): -3.902 0.107 1.420 0.523 -0.720 0.214 RESID 91 (S): 0.526 ----- 0.740 0.171 -0.487 0.238 RESID 92 (T): 2.125 -0.111 -0.448 0.563 -0.112 0.146 RESID 93 (K): -1.759 0.154 ----- 1.226 1.485 0.713 RESID 94 (T): -1.304 -0.214 -0.015 0.608 -0.104 0.528 RESID 95 (S): 0.167 0.140 1.044 0.203 -0.106 0.276 RESID 96 (S): 2.496 0.209 ----- 0.905 -0.521 0.966 RESID 97 (I): -0.441 0.033 -0.159 0.890 0.759 0.554 RESID 98 (A): 0.796 -0.142 0.978 1.247 0.160 0.489 RESID 99 (S): 0.403 0.070 0.670 0.478 0.057 0.947 RESID 100 (A): 0.059 0.232 2.333 0.356 0.215 1.036 RESID 101 (M): 0.089 -0.134 -1.146 0.775 1.544 0.340 RESID 102 (S): 2.143 0.060 -0.574 1.299 -0.262 0.236 RESID 103 (N): -3.477 -0.101 -0.668 0.844 -0.041 0.084 RESID 104 (A): -0.415 0.103 1.441 0.163 -0.007 -0.412 RESID 105 (F): -1.533 -0.350 1.560 3.763 -0.281 0.160 RESID 106 (L): 2.548 -0.277 0.763 0.879 -0.492 0.186 RESID 107 (Q): -1.864 -0.095 -0.998 -0.354 0.767 0.439 RESID 108 (T): -4.420 0.224 0.248 -2.215 0.724 -0.014 RESID 109 (T): -0.638 0.220 1.303 0.164 1.170 1.235 RESID 110 (G): -0.013 ----- -0.616 0.474 ----- 0.679 RESID 111 (V): -0.314 -0.054 -0.567 1.182 0.596 0.314 RESID 112 (V): 2.607 -1.144 -0.581 3.481 0.096 0.422 RESID 113 (N): ----- -0.218 ----- -2.499 -2.319 ----- RESID 114 (Q): -4.387 -0.542 -0.097 -0.061 -0.812 -0.499 RESID 115 (P): ----- 0.051 ----- 0.794 -0.186 ----- RESID 116 (F): 0.367 -0.370 -1.165 0.317 0.132 -1.123 RESID 117 (I): -0.573 -0.162 0.924 0.856 0.489 0.026 RESID 118 (N): 0.432 -0.216 -0.950 -0.240 -0.481 0.968 RESID 119 (E): 0.177 0.013 -0.282 0.225 0.009 0.260 RESID 120 (I): -1.983 -0.007 0.165 -2.454 -2.213 0.296 RESID 121 (T): -1.185 -0.185 0.494 0.198 0.121 0.363 RESID 122 (Q): 2.679 -0.119 0.421 0.991 0.121 0.468 RESID 123 (L): -1.123 -0.158 -0.749 -0.206 0.908 0.112 RESID 124 (V): -2.200 -0.143 -1.005 0.188 0.089 -0.110 RESID 125 (S): -1.834 -0.100 -0.669 0.397 -0.083 -0.025 RESID 126 (M): -0.919 -0.082 1.567 0.152 -0.000 0.326 RESID 127 (F): 0.323 0.207 1.318 -0.799 0.090 0.273 RESID 128 (A): 0.341 0.041 -1.499 -0.181 0.804 0.464 RESID 129 (Q): -3.173 0.138 -0.504 -0.923 1.029 -0.220 RESID 130 (A): 2.248 -0.358 0.557 1.319 0.237 0.401 RESID 131 (G): -0.384 ----- -1.338 0.390 ----- 0.321 RESID 132 (M): -0.190 0.143 -0.135 -1.617 -0.065 0.243 RESID 133 (N): 1.273 -0.226 0.813 1.845 -0.649 0.516 RESID 134 (D): -1.472 0.015 0.723 -1.400 1.977 -0.434 RESID 135 (V): -0.752 0.032 0.115 0.156 -0.078 0.070 RESID 136 (S): 3.617 -0.119 -1.728 0.192 0.179 0.191 DATA CS_STAT_INFO N RMS: 1.893 ppm Count: 124 Average Difference: 0.261 +/- 1.882 ppm DATA CS_STAT_INFO HA RMS: 0.236 ppm Count: 140 Average Difference: -0.018 +/- 0.236 ppm DATA CS_STAT_INFO C RMS: 0.952 ppm Count: 120 Average Difference: -0.141 +/- 0.945 ppm DATA CS_STAT_INFO CA RMS: 0.960 ppm Count: 133 Average Difference: -0.176 +/- 0.947 ppm DATA CS_STAT_INFO CB RMS: 0.875 ppm Count: 123 Average Difference: -0.199 +/- 0.855 ppm DATA CS_STAT_INFO HN RMS: 0.455 ppm Count: 124 Average Difference: -0.203 +/- 0.409 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 3 (G): CA 45.200 45.200 45.201 -0.001 RESID 4 (N): N 124.083 124.083 122.574 1.509 RESID 4 (N): HA 4.530 4.530 4.687 -0.157 RESID 4 (N): C 179.449 179.449 175.254 4.195 RESID 4 (N): CA 54.803 54.803 53.214 1.589 RESID 4 (N): CB 41.106 41.106 38.396 2.710 RESID 4 (N): H 7.981 7.981 8.543 -0.562 RESID 6 (H): HA 4.693 4.693 4.510 0.183 RESID 6 (H): CA 56.115 56.115 55.149 0.966 RESID 6 (H): CB 31.011 31.011 30.375 0.636 RESID 7 (T): N 115.238 115.238 120.755 -5.517 RESID 7 (T): HA 4.318 4.318 4.067 0.251 RESID 7 (T): C 173.970 173.970 174.188 -0.218 RESID 7 (T): CA 62.099 62.099 63.624 -1.525 RESID 7 (T): CB 69.779 69.779 68.329 1.450 RESID 7 (T): H 8.120 8.120 8.666 -0.546 RESID 8 (T): N 115.713 115.713 123.973 -8.260 RESID 8 (T): HA 4.146 4.146 4.217 -0.071 RESID 8 (T): C 172.664 172.664 173.831 -1.167 RESID 8 (T): CA 58.349 58.349 58.454 -0.105 RESID 8 (T): CB 69.219 69.219 69.746 -0.527 RESID 8 (T): H 7.977 7.977 8.091 -0.114 RESID 9 (P): HA 3.939 3.939 3.907 0.032 RESID 9 (P): CA 62.965 62.965 63.526 -0.562 RESID 9 (P): CB 30.610 30.610 30.756 -0.145 RESID 10 (W): N 111.487 111.487 115.506 -4.019 RESID 10 (W): HA 4.899 4.899 4.678 0.221 RESID 10 (W): C 175.817 175.817 177.026 -1.209 RESID 10 (W): CA 54.292 54.292 56.143 -1.851 RESID 10 (W): CB 31.219 31.219 29.624 1.595 RESID 10 (W): H 6.681 6.681 7.326 -0.645 RESID 11 (T): N 106.120 106.120 110.162 -4.042 RESID 11 (T): HA 3.905 3.905 4.185 -0.280 RESID 11 (T): C 173.970 173.970 173.988 -0.018 RESID 11 (T): CA 63.937 63.937 63.170 0.767 RESID 11 (T): CB 69.242 69.242 68.846 0.396 RESID 11 (T): H 7.189 7.189 7.252 -0.063 RESID 12 (N): N 116.403 116.403 118.421 -2.018 RESID 12 (N): HA 5.115 5.115 4.950 0.165 RESID 12 (N): C 172.889 172.889 173.875 -0.986 RESID 12 (N): CA 51.276 51.276 50.440 0.836 RESID 12 (N): CB 40.474 40.474 40.698 -0.224 RESID 12 (N): H 7.282 7.282 7.493 -0.211 RESID 13 (P): HA 4.210 4.210 4.460 -0.250 RESID 13 (P): CA 65.516 65.516 65.448 0.068 RESID 13 (P): CB 32.418 32.418 32.215 0.203 RESID 14 (G): N 108.796 108.796 106.469 2.327 RESID 14 (G): C 175.952 175.952 176.237 -0.285 RESID 14 (G): CA 47.073 47.073 46.838 0.235 RESID 14 (G): H 8.363 8.363 8.250 0.113 RESID 15 (L): N 124.473 124.473 122.977 1.496 RESID 15 (L): HA 4.335 4.335 4.107 0.228 RESID 15 (L): C 178.564 178.564 178.362 0.202 RESID 15 (L): CA 57.402 57.402 56.864 0.538 RESID 15 (L): CB 41.600 41.600 41.468 0.132 RESID 15 (L): H 7.890 7.890 7.723 0.167 RESID 16 (A): N 121.371 121.371 122.187 -0.816 RESID 16 (A): HA 4.000 4.000 4.204 -0.204 RESID 16 (A): C 179.104 179.104 179.710 -0.606 RESID 16 (A): CA 56.360 56.360 55.353 1.007 RESID 16 (A): CB 19.351 19.351 18.695 0.656 RESID 16 (A): H 8.429 8.429 8.245 0.184 RESID 17 (E): N 117.199 117.199 117.130 0.069 RESID 17 (E): HA 3.964 3.964 4.017 -0.053 RESID 17 (E): C 177.993 177.993 178.927 -0.934 RESID 17 (E): CA 59.543 59.543 59.001 0.542 RESID 17 (E): CB 29.932 29.932 29.305 0.627 RESID 17 (E): H 8.030 8.030 8.070 -0.040 RESID 18 (N): N 118.433 118.433 119.087 -0.654 RESID 18 (N): HA 4.546 4.546 4.582 -0.036 RESID 18 (N): C 178.347 178.347 177.403 0.944 RESID 18 (N): CA 56.226 56.226 55.539 0.687 RESID 18 (N): CB 38.124 38.124 38.345 -0.221 RESID 18 (N): H 8.075 8.075 7.988 0.087 RESID 19 (F): N 122.078 122.078 123.822 -1.744 RESID 19 (F): HA 3.881 3.881 4.194 -0.313 RESID 19 (F): C 176.837 176.837 177.114 -0.277 RESID 19 (F): CA 62.230 62.230 61.618 0.612 RESID 19 (F): CB 39.450 39.450 39.066 0.384 RESID 19 (F): H 9.623 9.623 8.705 0.918 RESID 20 (M): N 118.264 118.264 117.128 1.136 RESID 20 (M): HA 4.424 4.424 4.124 0.300 RESID 20 (M): C 178.924 178.924 178.835 0.089 RESID 20 (M): CA 57.480 57.480 57.462 0.018 RESID 20 (M): CB 31.929 31.929 31.078 0.851 RESID 20 (M): H 8.865 8.865 8.234 0.631 RESID 21 (N): N 118.455 118.455 118.872 -0.417 RESID 21 (N): HA 4.542 4.542 4.431 0.111 RESID 21 (N): C 178.249 178.249 177.734 0.515 RESID 21 (N): CA 56.305 56.305 57.082 -0.777 RESID 21 (N): CB 37.916 37.916 38.498 -0.582 RESID 21 (N): H 8.453 8.453 7.976 0.477 RESID 22 (S): N 116.036 116.036 115.600 0.436 RESID 22 (S): HA 4.196 4.196 4.240 -0.044 RESID 22 (S): C 178.143 178.143 176.369 1.774 RESID 22 (S): CA 62.256 62.256 60.872 1.384 RESID 22 (S): CB 62.870 62.870 63.032 -0.162 RESID 22 (S): H 7.959 7.959 8.099 -0.140 RESID 23 (F): N 124.987 124.987 124.432 0.555 RESID 23 (F): HA 4.005 4.005 4.064 -0.059 RESID 23 (F): C 175.652 175.652 176.950 -1.298 RESID 23 (F): CA 60.525 60.525 61.028 -0.503 RESID 23 (F): CB 38.899 38.899 38.761 0.138 RESID 23 (F): H 9.045 9.045 8.473 0.572 RESID 24 (M): N 117.260 117.260 116.739 0.521 RESID 24 (M): HA 4.040 4.040 3.694 0.346 RESID 24 (M): C 179.797 179.797 178.593 1.204 RESID 24 (M): CA 56.047 56.047 58.343 -2.296 RESID 24 (M): CB 30.308 30.308 31.513 -1.205 RESID 24 (M): H 8.302 8.302 8.433 -0.131 RESID 25 (Q): N 120.167 120.167 118.719 1.448 RESID 25 (Q): HA 3.985 3.985 4.120 -0.135 RESID 25 (Q): C 179.870 179.870 178.767 1.103 RESID 25 (Q): CA 59.136 59.136 58.639 0.497 RESID 25 (Q): CB 28.234 28.234 28.294 -0.060 RESID 25 (Q): H 8.038 8.038 7.834 0.204 RESID 26 (G): N 107.636 107.636 106.599 1.037 RESID 26 (G): C 176.387 176.387 176.770 -0.383 RESID 26 (G): CA 46.911 46.911 46.026 0.885 RESID 26 (G): H 8.095 8.095 8.134 -0.039 RESID 27 (L): N 122.877 122.877 123.245 -0.368 RESID 27 (L): HA 3.783 3.783 4.084 -0.301 RESID 27 (L): C 178.564 178.564 178.593 -0.029 RESID 27 (L): CA 57.262 57.262 56.755 0.507 RESID 27 (L): CB 42.076 42.076 41.706 0.370 RESID 27 (L): H 8.369 8.369 8.069 0.300 RESID 28 (S): N 109.474 109.474 113.561 -4.087 RESID 28 (S): HA 4.138 4.138 4.258 -0.120 RESID 28 (S): C 174.421 174.421 175.261 -0.840 RESID 28 (S): CA 61.153 61.153 60.783 0.370 RESID 28 (S): CB 63.320 63.320 62.921 0.399 RESID 28 (S): H 7.527 7.527 8.295 -0.768 RESID 29 (S): N 114.550 114.550 115.636 -1.086 RESID 29 (S): HA 4.734 4.734 4.545 0.189 RESID 29 (S): C 173.970 173.970 174.002 -0.032 RESID 29 (S): CA 57.927 57.927 58.757 -0.830 RESID 29 (S): CB 64.500 64.500 63.767 0.733 RESID 29 (S): H 7.449 7.449 7.563 -0.114 RESID 30 (M): N 122.420 122.420 121.643 0.777 RESID 30 (M): HA 4.952 4.952 4.979 -0.027 RESID 30 (M): C 174.195 174.195 174.505 -0.310 RESID 30 (M): CA 53.638 53.638 51.587 2.051 RESID 30 (M): CB 32.305 32.305 31.962 0.343 RESID 30 (M): H 7.674 7.674 7.745 -0.071 RESID 31 (P): HA 4.669 4.669 4.480 0.189 RESID 31 (P): CA 62.880 62.880 63.799 -0.919 RESID 31 (P): CB 32.742 32.742 31.839 0.903 RESID 32 (G): N 106.222 106.222 105.085 1.137 RESID 32 (G): C 172.454 172.454 173.448 -0.994 RESID 32 (G): CA 45.608 45.608 45.617 -0.009 RESID 32 (G): H 8.415 8.415 8.389 0.026 RESID 33 (F): N 116.404 116.404 116.825 -0.421 RESID 33 (F): HA 5.167 5.167 5.377 -0.210 RESID 33 (F): C 176.387 176.387 174.865 1.522 RESID 33 (F): CA 56.750 56.750 56.832 -0.082 RESID 33 (F): CB 42.080 42.080 42.705 -0.624 RESID 33 (F): H 7.871 7.871 7.518 0.353 RESID 34 (T): N 113.684 113.684 114.842 -1.158 RESID 34 (T): HA 4.545 4.545 4.641 -0.096 RESID 34 (T): C 175.066 175.066 175.151 -0.085 RESID 34 (T): CA 60.339 60.339 59.300 1.039 RESID 34 (T): CB 70.381 70.381 71.597 -1.216 RESID 34 (T): H 8.899 8.899 8.323 0.576 RESID 35 (A): N 122.927 122.927 126.155 -3.228 RESID 35 (A): HA 4.092 4.092 4.143 -0.051 RESID 35 (A): C 180.755 180.755 179.590 1.165 RESID 35 (A): CA 55.827 55.827 55.404 0.423 RESID 35 (A): CB 18.098 18.098 18.573 -0.475 RESID 35 (A): H 8.864 8.864 8.846 0.018 RESID 36 (S): N 112.708 112.708 114.070 -1.362 RESID 36 (S): HA 4.276 4.276 4.143 0.133 RESID 36 (S): C 177.033 177.033 176.831 0.202 RESID 36 (S): CA 61.403 61.403 62.044 -0.641 RESID 36 (S): CB 62.371 62.371 62.902 -0.531 RESID 36 (S): H 8.389 8.389 8.162 0.227 RESID 37 (Q): N 121.595 121.595 121.782 -0.187 RESID 37 (Q): HA 4.272 4.272 4.175 0.097 RESID 37 (Q): C 179.149 179.149 178.742 0.407 RESID 37 (Q): CA 58.638 58.638 58.786 -0.148 RESID 37 (Q): CB 29.123 29.123 28.635 0.488 RESID 37 (Q): H 7.621 7.621 7.780 -0.159 RESID 38 (L): N 119.852 119.852 120.786 -0.934 RESID 38 (L): HA 3.838 3.838 3.811 0.027 RESID 38 (L): C 179.675 179.675 178.723 0.952 RESID 38 (L): CA 57.929 57.929 58.269 -0.340 RESID 38 (L): CB 40.918 40.918 41.423 -0.505 RESID 38 (L): H 8.341 8.341 8.368 -0.027 RESID 39 (D): N 122.065 122.065 120.011 2.054 RESID 39 (D): HA 4.439 4.439 4.278 0.161 RESID 39 (D): C 179.224 179.224 178.516 0.708 RESID 39 (D): CA 57.710 57.710 58.026 -0.316 RESID 39 (D): CB 40.245 40.245 40.775 -0.530 RESID 39 (D): H 7.955 7.955 8.062 -0.107 RESID 40 (D): N 121.957 121.957 120.210 1.747 RESID 40 (D): HA 4.483 4.483 4.413 0.070 RESID 40 (D): C 179.600 179.600 178.562 1.038 RESID 40 (D): CA 57.745 57.745 57.497 0.248 RESID 40 (D): CB 40.190 40.190 40.840 -0.650 RESID 40 (D): H 8.022 8.022 8.036 -0.014 RESID 41 (M): N 121.160 121.160 119.911 1.249 RESID 41 (M): HA 4.204 4.204 4.135 0.069 RESID 41 (M): C 177.693 177.693 178.141 -0.448 RESID 41 (M): CA 57.634 57.634 58.982 -1.348 RESID 41 (M): CB 31.422 31.422 32.772 -1.350 RESID 41 (M): H 8.668 8.668 8.177 0.491 RESID 42 (S): N 116.421 116.421 114.452 1.969 RESID 42 (S): HA 4.304 4.304 4.184 0.120 RESID 42 (S): C 177.483 177.483 176.844 0.639 RESID 42 (S): CA 62.075 62.075 62.117 -0.042 RESID 42 (S): CB 62.765 62.765 63.080 -0.315 RESID 42 (S): H 8.375 8.375 8.629 -0.254 RESID 43 (T): N 118.797 118.797 118.735 0.062 RESID 43 (T): HA 4.042 4.042 4.076 -0.034 RESID 43 (T): C 177.258 177.258 176.708 0.550 RESID 43 (T): CA 66.584 66.584 66.456 0.128 RESID 43 (T): CB 68.490 68.490 68.657 -0.167 RESID 43 (T): H 7.928 7.928 7.678 0.250 RESID 44 (I): N 122.960 122.960 121.446 1.514 RESID 44 (I): HA 3.930 3.930 3.900 0.030 RESID 44 (I): C 178.564 178.564 178.083 0.481 RESID 44 (I): CA 64.483 64.483 62.307 2.176 RESID 44 (I): CB 38.015 38.015 36.225 1.790 RESID 44 (I): H 7.863 7.863 8.228 -0.365 RESID 45 (A): N 124.792 124.792 122.270 2.522 RESID 45 (A): HA 4.122 4.122 4.021 0.101 RESID 45 (A): C 179.404 179.404 179.708 -0.304 RESID 45 (A): CA 56.009 56.009 55.199 0.810 RESID 45 (A): CB 18.908 18.908 18.372 0.536 RESID 45 (A): H 8.853 8.853 8.427 0.426 RESID 46 (Q): N 116.307 116.307 117.744 -1.437 RESID 46 (Q): HA 4.068 4.068 4.050 0.018 RESID 46 (Q): C 179.014 179.014 178.669 0.345 RESID 46 (Q): CA 58.903 58.903 58.487 0.416 RESID 46 (Q): CB 28.250 28.250 27.794 0.456 RESID 46 (Q): H 8.238 8.238 8.009 0.229 RESID 47 (S): N 115.959 115.959 116.101 -0.142 RESID 47 (S): HA 4.261 4.261 4.075 0.186 RESID 47 (S): C 177.483 177.483 176.275 1.208 RESID 47 (S): CA 61.526 61.526 61.722 -0.196 RESID 47 (S): CB 62.842 62.842 62.763 0.079 RESID 47 (S): H 8.223 8.223 7.491 0.732 RESID 48 (M): N 121.963 121.963 122.233 -0.270 RESID 48 (M): HA 4.110 4.110 4.088 0.022 RESID 48 (M): C 177.798 177.798 177.570 0.228 RESID 48 (M): CA 57.531 57.531 58.122 -0.591 RESID 48 (M): CB 31.169 31.169 32.070 -0.901 RESID 48 (M): H 8.245 8.245 7.444 0.801 RESID 49 (V): N 119.045 119.045 120.279 -1.234 RESID 49 (V): HA 3.300 3.300 3.518 -0.218 RESID 49 (V): C 177.910 177.910 178.319 -0.409 RESID 49 (V): CA 67.811 67.811 67.485 0.326 RESID 49 (V): CB 31.370 31.370 31.276 0.094 RESID 49 (V): H 7.809 7.809 8.388 -0.579 RESID 50 (Q): N 118.357 118.357 118.011 0.346 RESID 50 (Q): HA 4.091 4.091 4.017 0.074 RESID 50 (Q): C 179.449 179.449 178.660 0.789 RESID 50 (Q): CA 59.056 59.056 58.949 0.107 RESID 50 (Q): CB 28.020 28.020 27.884 0.136 RESID 50 (Q): H 8.225 8.225 8.754 -0.529 RESID 51 (S): N 117.253 117.253 115.953 1.300 RESID 51 (S): HA 4.235 4.235 4.217 0.018 RESID 51 (S): C 176.374 176.374 176.623 -0.249 RESID 51 (S): CA 62.752 62.752 62.311 0.441 RESID 51 (S): CB 62.963 62.963 62.697 0.266 RESID 51 (S): H 8.328 8.328 7.508 0.820 RESID 52 (I): N 123.114 123.114 123.059 0.055 RESID 52 (I): HA 3.599 3.599 3.606 -0.007 RESID 52 (I): C 178.684 178.684 177.622 1.062 RESID 52 (I): CA 64.736 64.736 65.575 -0.839 RESID 52 (I): CB 37.838 37.838 37.362 0.476 RESID 52 (I): H 8.147 8.147 7.990 0.157 RESID 53 (Q): N 120.011 120.011 118.555 1.456 RESID 53 (Q): HA 3.946 3.946 3.987 -0.041 RESID 53 (Q): C 179.014 179.014 178.268 0.746 RESID 53 (Q): CA 59.501 59.501 59.043 0.458 RESID 53 (Q): CB 27.901 27.901 28.137 -0.236 RESID 53 (Q): H 8.583 8.583 8.573 0.010 RESID 54 (S): N 115.479 115.479 114.952 0.527 RESID 54 (S): HA 4.302 4.302 4.351 -0.049 RESID 54 (S): C 176.822 176.822 176.167 0.655 RESID 54 (S): CA 61.492 61.492 61.214 0.278 RESID 54 (S): CB 62.880 62.880 63.127 -0.247 RESID 54 (S): H 8.271 8.271 7.386 0.885 RESID 55 (L): N 121.519 121.519 123.257 -1.738 RESID 55 (L): HA 4.068 4.068 4.029 0.039 RESID 55 (L): C 179.434 179.434 177.662 1.772 RESID 55 (L): CA 57.793 57.793 57.966 -0.173 RESID 55 (L): CB 42.245 42.245 41.769 0.476 RESID 55 (L): H 7.974 7.974 8.253 -0.279 RESID 56 (A): N 121.040 121.040 119.662 1.378 RESID 56 (A): HA 4.228 4.228 4.124 0.104 RESID 56 (A): C 180.530 180.530 178.562 1.968 RESID 56 (A): CA 54.331 54.331 54.363 -0.032 RESID 56 (A): CB 18.075 18.075 18.561 -0.486 RESID 56 (A): H 8.032 8.032 8.307 -0.275 RESID 57 (A): N 121.325 121.325 120.199 1.126 RESID 57 (A): HA 4.219 4.219 4.274 -0.055 RESID 57 (A): C 179.344 179.344 179.103 0.241 RESID 57 (A): CA 54.446 54.446 53.844 0.602 RESID 57 (A): CB 18.470 18.470 18.901 -0.432 RESID 57 (A): H 8.030 8.030 7.402 0.628 RESID 58 (Q): N 114.257 114.257 117.260 -3.003 RESID 58 (Q): HA 4.356 4.356 4.294 0.062 RESID 58 (Q): C 176.612 176.612 176.286 0.326 RESID 58 (Q): CA 55.957 55.957 55.436 0.521 RESID 58 (Q): CB 29.767 29.767 29.170 0.597 RESID 58 (Q): H 7.751 7.751 8.228 -0.477 RESID 59 (G): N 108.304 108.304 107.187 1.117 RESID 59 (G): C 174.856 174.856 174.565 0.291 RESID 59 (G): CA 46.197 46.197 45.863 0.334 RESID 59 (G): H 7.910 7.910 8.077 -0.167 RESID 60 (R): N 118.258 118.258 116.216 2.042 RESID 60 (R): HA 4.553 4.553 4.455 0.097 RESID 60 (R): C 175.847 175.847 175.541 0.306 RESID 60 (R): CA 55.658 55.658 54.752 0.906 RESID 60 (R): CB 31.714 31.714 31.420 0.294 RESID 60 (R): H 8.108 8.108 8.240 -0.132 RESID 61 (T): N 115.924 115.924 115.861 0.063 RESID 61 (T): HA 4.785 4.785 4.281 0.504 RESID 61 (T): C 173.654 173.654 173.296 0.358 RESID 61 (T): CA 63.140 63.140 62.868 0.272 RESID 61 (T): CB 68.602 68.602 69.462 -0.860 RESID 61 (T): H 7.970 7.970 7.526 0.444 RESID 62 (S): N 119.666 119.666 121.477 -1.811 RESID 62 (S): HA 4.902 4.902 4.867 0.035 RESID 62 (S): C 173.207 173.207 172.882 0.325 RESID 62 (S): CA 56.193 56.193 55.659 0.534 RESID 62 (S): CB 63.781 63.781 64.548 -0.767 RESID 62 (S): H 7.788 7.788 7.900 -0.112 RESID 63 (P): HA 4.313 4.313 4.158 0.155 RESID 63 (P): CA 65.746 65.746 65.876 -0.131 RESID 63 (P): CB 32.147 32.147 32.250 -0.103 RESID 64 (N): HA 4.550 4.550 4.500 0.050 RESID 64 (N): CA 56.202 56.202 56.256 -0.054 RESID 64 (N): CB 38.000 38.000 38.434 -0.434 RESID 65 (K): N 120.530 120.530 120.692 -0.162 RESID 65 (K): HA 4.197 4.197 4.064 0.133 RESID 65 (K): C 178.999 178.999 179.031 -0.032 RESID 65 (K): CA 58.250 58.250 59.208 -0.958 RESID 65 (K): CB 32.498 32.498 32.127 0.371 RESID 65 (K): H 7.770 7.770 7.818 -0.048 RESID 66 (L): N 118.804 118.804 119.693 -0.889 RESID 66 (L): HA 4.070 4.070 4.229 -0.159 RESID 66 (L): C 178.928 178.928 179.065 -0.137 RESID 66 (L): CA 57.928 57.928 57.185 0.743 RESID 66 (L): CB 41.329 41.329 40.616 0.713 RESID 66 (L): H 7.932 7.932 7.873 0.059 RESID 67 (Q): N 119.307 119.307 119.906 -0.599 RESID 67 (Q): HA 4.224 4.224 3.965 0.259 RESID 67 (Q): C 178.789 178.789 178.393 0.396 RESID 67 (Q): CA 58.862 58.862 59.469 -0.607 RESID 67 (Q): CB 28.052 28.052 28.704 -0.652 RESID 67 (Q): H 8.160 8.160 8.440 -0.280 RESID 68 (A): N 122.124 122.124 122.115 0.009 RESID 68 (A): HA 4.190 4.190 4.128 0.062 RESID 68 (A): C 180.320 180.320 179.584 0.736 RESID 68 (A): CA 55.282 55.282 54.928 0.354 RESID 68 (A): CB 18.251 18.251 18.495 -0.244 RESID 68 (A): H 7.844 7.844 7.533 0.311 RESID 69 (L): N 119.481 119.481 119.006 0.475 RESID 69 (L): HA 3.912 3.912 3.713 0.199 RESID 69 (L): C 178.864 178.864 178.914 -0.050 RESID 69 (L): CA 57.904 57.904 57.790 0.114 RESID 69 (L): CB 41.052 41.052 41.120 -0.068 RESID 69 (L): H 7.819 7.819 8.359 -0.540 RESID 70 (N): N 119.633 119.633 118.217 1.416 RESID 70 (N): HA 4.553 4.553 4.672 -0.119 RESID 70 (N): C 177.483 177.483 177.747 -0.264 RESID 70 (N): CA 57.125 57.125 56.599 0.526 RESID 70 (N): CB 38.392 38.392 38.536 -0.144 RESID 70 (N): H 8.265 8.265 8.199 0.066 RESID 71 (M): N 118.024 118.024 119.676 -1.652 RESID 71 (M): HA 4.201 4.201 4.172 0.029 RESID 71 (M): C 178.279 178.279 178.321 -0.042 RESID 71 (M): CA 59.445 59.445 59.929 -0.484 RESID 71 (M): CB 32.313 32.313 32.749 -0.436 RESID 71 (M): H 8.098 8.098 7.688 0.410 RESID 72 (R): N 121.985 121.985 119.685 2.300 RESID 72 (R): HA 3.981 3.981 3.998 -0.017 RESID 72 (R): C 179.059 179.059 179.042 0.017 RESID 72 (R): CA 59.058 59.058 59.472 -0.414 RESID 72 (R): CB 30.120 30.120 29.992 0.128 RESID 72 (R): H 8.292 8.292 8.174 0.118 RESID 73 (F): N 122.085 122.085 120.600 1.485 RESID 73 (F): HA 4.529 4.529 4.063 0.466 RESID 73 (F): C 177.258 177.258 176.580 0.678 RESID 73 (F): CA 59.248 59.248 60.684 -1.436 RESID 73 (F): CB 39.527 39.527 38.705 0.822 RESID 73 (F): H 8.703 8.703 8.491 0.212 RESID 74 (A): N 119.273 119.273 120.710 -1.437 RESID 74 (A): HA 3.764 3.764 3.736 0.028 RESID 74 (A): C 179.374 179.374 179.231 0.143 RESID 74 (A): CA 55.324 55.324 55.083 0.241 RESID 74 (A): CB 20.509 20.509 18.413 2.096 RESID 74 (A): H 8.598 8.598 7.701 0.897 RESID 75 (S): N 113.611 113.611 114.228 -0.617 RESID 75 (S): HA 3.636 3.636 4.131 -0.495 RESID 75 (S): CA 61.936 61.936 61.320 0.616 RESID 75 (S): CB 61.869 61.869 62.642 -0.773 RESID 75 (S): H 8.780 8.780 8.312 0.468 RESID 76 (S): N 119.013 119.013 119.720 -0.707 RESID 76 (S): HA 4.310 4.310 4.439 -0.129 RESID 76 (S): CA 62.536 62.536 61.804 0.732 RESID 76 (S): CB 62.943 62.943 63.079 -0.136 RESID 76 (S): H 8.210 8.210 8.203 0.007 RESID 77 (M): N 120.105 120.105 121.157 -1.052 RESID 77 (M): HA 4.027 4.027 4.033 -0.006 RESID 77 (M): C 178.354 178.354 177.955 0.399 RESID 77 (M): CA 59.954 59.954 59.349 0.605 RESID 77 (M): CB 34.616 34.616 32.353 2.263 RESID 77 (M): H 8.005 8.005 7.572 0.433 RESID 78 (A): N 121.530 121.530 122.780 -1.250 RESID 78 (A): HA 3.933 3.933 4.037 -0.104 RESID 78 (A): C 178.354 178.354 179.643 -1.289 RESID 78 (A): CA 55.427 55.427 55.472 -0.045 RESID 78 (A): CB 20.344 20.344 17.826 2.518 RESID 78 (A): H 8.550 8.550 8.198 0.352 RESID 79 (E): N 117.137 117.137 118.637 -1.500 RESID 79 (E): HA 3.919 3.919 3.965 -0.046 RESID 79 (E): C 178.894 178.894 179.166 -0.272 RESID 79 (E): CA 59.445 59.445 59.350 0.095 RESID 79 (E): CB 29.895 29.895 29.654 0.241 RESID 79 (E): H 7.737 7.737 8.015 -0.278 RESID 80 (I): N 118.063 118.063 119.474 -1.411 RESID 80 (I): HA 3.932 3.932 3.807 0.125 RESID 80 (I): C 179.014 179.014 178.693 0.321 RESID 80 (I): CA 63.727 63.727 64.692 -0.965 RESID 80 (I): CB 38.208 38.208 37.935 0.273 RESID 80 (I): H 7.239 7.239 7.472 -0.233 RESID 81 (A): N 121.494 121.494 122.334 -0.840 RESID 81 (A): HA 3.961 3.961 4.225 -0.264 RESID 81 (A): C 177.258 177.258 177.995 -0.737 RESID 81 (A): CA 54.668 54.668 54.659 0.009 RESID 81 (A): CB 17.887 17.887 18.905 -1.018 RESID 81 (A): H 8.495 8.495 8.441 0.054 RESID 82 (A): N 116.416 116.416 116.130 0.286 RESID 82 (A): HA 4.316 4.316 4.306 0.010 RESID 82 (A): C 177.693 177.693 177.456 0.237 RESID 82 (A): CA 52.630 52.630 52.002 0.628 RESID 82 (A): CB 19.224 19.224 19.948 -0.723 RESID 82 (A): H 8.034 8.034 7.707 0.327 RESID 83 (S): N 112.672 112.672 116.335 -3.663 RESID 83 (S): HA 4.299 4.299 4.412 -0.113 RESID 83 (S): C 174.856 174.856 173.924 0.932 RESID 83 (S): CA 59.329 59.329 57.877 1.452 RESID 83 (S): CB 63.943 63.943 61.943 2.000 RESID 83 (S): H 7.437 7.437 7.500 -0.063 RESID 84 (E): N 122.890 122.890 122.585 0.305 RESID 84 (E): HA 4.420 4.420 3.994 0.426 RESID 84 (E): C 176.597 176.597 175.368 1.229 RESID 84 (E): CA 56.586 56.586 57.089 -0.503 RESID 84 (E): CB 30.648 30.648 28.048 2.600 RESID 84 (E): H 8.245 8.245 8.105 0.140 RESID 85 (E): N 122.062 122.062 120.901 1.161 RESID 85 (E): HA 4.285 4.285 4.344 -0.059 RESID 85 (E): C 177.258 177.258 177.353 -0.095 RESID 85 (E): CA 57.128 57.128 56.368 0.760 RESID 85 (E): CB 30.121 30.121 30.098 0.023 RESID 85 (E): H 8.477 8.477 8.043 0.433 RESID 86 (G): N 110.431 110.431 112.730 -2.299 RESID 86 (G): C 174.856 174.856 173.399 1.457 RESID 86 (G): CA 45.654 45.654 44.551 1.103 RESID 86 (G): H 8.563 8.563 8.881 -0.318 RESID 87 (G): N 108.508 108.508 108.460 0.048 RESID 87 (G): C 174.436 174.436 174.014 0.422 RESID 87 (G): CA 45.396 45.396 45.135 0.261 RESID 87 (G): H 8.274 8.274 7.477 0.797 RESID 88 (G): N 107.821 107.821 108.808 -0.987 RESID 88 (G): C 173.325 173.325 173.437 -0.112 RESID 88 (G): CA 44.814 44.814 44.968 -0.154 RESID 88 (G): H 8.105 8.105 8.576 -0.471 RESID 89 (S): N 115.747 115.747 114.595 1.152 RESID 89 (S): HA 4.582 4.582 4.470 0.112 RESID 89 (S): C 175.066 175.066 172.766 2.300 RESID 89 (S): CA 57.256 57.256 58.431 -1.175 RESID 89 (S): CB 65.130 65.130 63.872 1.258 RESID 89 (S): H 8.476 8.476 8.639 -0.163 RESID 90 (L): N 124.735 124.735 128.813 -4.078 RESID 90 (L): HA 4.106 4.106 4.325 -0.219 RESID 90 (L): C 179.434 179.434 177.169 2.265 RESID 90 (L): CA 58.434 58.434 56.630 1.804 RESID 90 (L): CB 41.377 41.377 42.261 -0.884 RESID 90 (L): H 8.860 8.860 8.834 0.026 RESID 91 (S): N 113.851 113.851 114.653 -0.802 RESID 91 (S): C 177.325 177.325 176.282 1.043 RESID 91 (S): CA 61.261 61.261 61.332 -0.071 RESID 91 (S): CB 62.010 62.010 62.870 -0.860 RESID 91 (S): H 8.537 8.537 8.440 0.097 RESID 92 (T): N 120.889 120.889 117.473 3.416 RESID 92 (T): HA 3.993 3.993 4.053 -0.060 RESID 92 (T): C 176.162 176.162 176.251 -0.089 RESID 92 (T): CA 66.467 66.467 66.397 0.071 RESID 92 (T): CB 68.285 68.285 68.610 -0.325 RESID 92 (T): H 7.795 7.795 7.781 0.014 RESID 93 (K): N 120.210 120.210 121.671 -1.461 RESID 93 (K): HA 3.798 3.798 3.745 0.053 RESID 93 (K): CA 61.044 61.044 60.121 0.923 RESID 93 (K): CB 33.470 33.470 31.901 1.569 RESID 93 (K): H 8.098 8.098 7.214 0.884 RESID 94 (T): N 111.485 111.485 113.243 -1.758 RESID 94 (T): HA 3.936 3.936 4.079 -0.143 RESID 94 (T): C 177.033 177.033 177.093 -0.060 RESID 94 (T): CA 66.974 66.974 66.288 0.686 RESID 94 (T): CB 68.013 68.013 68.167 -0.154 RESID 94 (T): H 8.891 8.891 7.822 1.069 RESID 95 (S): N 118.938 118.938 118.226 0.712 RESID 95 (S): HA 4.394 4.394 4.257 0.137 RESID 95 (S): C 177.828 177.828 176.972 0.856 RESID 95 (S): CA 61.990 61.990 61.771 0.219 RESID 95 (S): CB 62.580 62.580 62.342 0.238 RESID 95 (S): H 8.118 8.118 7.714 0.404 RESID 96 (S): N 121.520 121.520 119.692 1.828 RESID 96 (S): HA 4.457 4.457 4.296 0.161 RESID 96 (S): CA 62.695 62.695 62.345 0.350 RESID 96 (S): CB 62.796 62.796 63.064 -0.268 RESID 96 (S): H 8.603 8.603 8.154 0.449 RESID 97 (I): N 122.420 122.420 122.545 -0.125 RESID 97 (I): HA 3.792 3.792 3.888 -0.096 RESID 97 (I): C 177.693 177.693 178.014 -0.321 RESID 97 (I): CA 66.722 66.722 66.112 0.610 RESID 97 (I): CB 38.645 38.645 37.808 0.837 RESID 97 (I): H 8.516 8.516 8.502 0.014 RESID 98 (A): N 122.031 122.031 122.023 0.008 RESID 98 (A): HA 4.063 4.063 4.104 -0.041 RESID 98 (A): C 180.740 180.740 180.039 0.701 RESID 98 (A): CA 56.158 56.158 55.674 0.484 RESID 98 (A): CB 18.347 18.347 18.088 0.259 RESID 98 (A): H 8.437 8.437 7.937 0.500 RESID 99 (S): N 115.676 115.676 115.764 -0.088 RESID 99 (S): HA 4.369 4.369 4.349 0.020 RESID 99 (S): C 177.168 177.168 176.707 0.461 RESID 99 (S): CA 61.959 61.959 62.260 -0.301 RESID 99 (S): CB 63.160 63.160 63.232 -0.072 RESID 99 (S): H 8.611 8.611 8.257 0.354 RESID 100 (A): N 124.275 124.275 124.718 -0.443 RESID 100 (A): HA 4.243 4.243 4.097 0.146 RESID 100 (A): C 181.851 181.851 179.388 2.463 RESID 100 (A): CA 55.321 55.321 55.000 0.321 RESID 100 (A): CB 18.479 18.479 18.416 0.063 RESID 100 (A): H 8.973 8.973 8.337 0.636 RESID 101 (M): N 118.986 118.986 118.745 0.241 RESID 101 (M): HA 4.063 4.063 4.187 -0.124 RESID 101 (M): C 177.483 177.483 178.728 -1.245 RESID 101 (M): CA 60.999 60.999 60.045 0.954 RESID 101 (M): CB 34.583 34.583 33.009 1.574 RESID 101 (M): H 9.072 9.072 8.974 0.098 RESID 102 (S): N 116.650 116.650 115.619 1.031 RESID 102 (S): HA 4.370 4.370 4.256 0.114 RESID 102 (S): C 176.357 176.357 177.020 -0.663 RESID 102 (S): CA 63.278 63.278 62.041 1.237 RESID 102 (S): CB 62.523 62.523 62.662 -0.139 RESID 102 (S): H 8.673 8.673 8.660 0.013 RESID 103 (N): N 118.060 118.060 121.596 -3.536 RESID 103 (N): HA 4.477 4.477 4.574 -0.097 RESID 103 (N): C 176.603 176.603 177.301 -0.698 RESID 103 (N): CA 56.564 56.564 55.777 0.787 RESID 103 (N): CB 38.362 38.362 38.341 0.021 RESID 103 (N): H 8.098 8.098 7.830 0.268 RESID 104 (A): N 122.235 122.235 122.819 -0.584 RESID 104 (A): HA 4.255 4.255 4.166 0.089 RESID 104 (A): C 181.701 181.701 180.363 1.338 RESID 104 (A): CA 54.815 54.815 54.633 0.182 RESID 104 (A): CB 18.177 18.177 18.190 -0.013 RESID 104 (A): H 7.919 7.919 8.233 -0.314 RESID 105 (F): N 119.159 119.159 120.532 -1.373 RESID 105 (F): HA 4.401 4.401 4.482 -0.081 RESID 105 (F): C 179.224 179.224 178.016 1.208 RESID 105 (F): CA 63.744 63.744 62.075 1.669 RESID 105 (F): CB 39.417 39.417 39.427 -0.010 RESID 105 (F): H 8.615 8.615 8.990 -0.375 RESID 106 (L): N 121.765 121.765 118.749 3.016 RESID 106 (L): HA 3.741 3.741 4.094 -0.353 RESID 106 (L): C 179.074 179.074 178.566 0.508 RESID 106 (L): CA 59.086 59.086 58.568 0.518 RESID 106 (L): CB 41.265 41.265 41.674 -0.409 RESID 106 (L): H 8.259 8.259 8.225 0.034 RESID 107 (Q): N 114.755 114.755 116.418 -1.663 RESID 107 (Q): HA 4.189 4.189 4.257 -0.068 RESID 107 (Q): C 176.822 176.822 177.882 -1.060 RESID 107 (Q): CA 57.461 57.461 58.092 -0.631 RESID 107 (Q): CB 29.393 29.393 28.510 0.883 RESID 107 (Q): H 8.176 8.176 7.715 0.461 RESID 108 (T): N 108.074 108.074 113.007 -4.933 RESID 108 (T): HA 4.517 4.517 4.264 0.253 RESID 108 (T): C 175.952 175.952 176.043 -0.091 RESID 108 (T): CA 62.526 62.526 64.748 -2.222 RESID 108 (T): CB 70.320 70.320 69.079 1.241 RESID 108 (T): H 7.740 7.740 8.034 -0.294 RESID 109 (T): N 113.029 113.029 113.018 0.011 RESID 109 (T): HA 4.620 4.620 4.475 0.145 RESID 109 (T): C 176.162 176.162 175.754 0.408 RESID 109 (T): CA 62.255 62.255 61.544 0.711 RESID 109 (T): CB 70.768 70.768 69.834 0.934 RESID 109 (T): H 8.869 8.869 7.746 1.123 RESID 110 (G): N 109.433 109.433 108.550 0.883 RESID 110 (G): C 172.889 172.889 173.810 -0.921 RESID 110 (G): CA 45.555 45.555 45.558 -0.003 RESID 110 (G): H 8.298 8.298 7.942 0.356 RESID 111 (V): N 119.167 119.167 119.313 -0.146 RESID 111 (V): HA 4.266 4.266 4.416 -0.150 RESID 111 (V): C 174.421 174.421 174.996 -0.575 RESID 111 (V): CA 60.783 60.783 60.715 0.068 RESID 111 (V): CB 35.394 35.394 35.308 0.086 RESID 111 (V): H 7.786 7.786 7.665 0.121 RESID 112 (V): N 124.920 124.920 121.887 3.033 RESID 112 (V): HA 3.251 3.251 4.191 -0.940 RESID 112 (V): C 174.646 174.646 174.346 0.300 RESID 112 (V): CA 64.409 64.409 60.288 4.121 RESID 112 (V): CB 32.626 32.626 35.439 -2.813 RESID 112 (V): H 8.721 8.721 8.183 0.538 RESID 113 (N): HA 4.505 4.505 4.578 -0.073 RESID 113 (N): CA 50.080 50.080 51.373 -1.293 RESID 113 (N): CB 36.910 36.910 38.096 -1.186 RESID 114 (Q): N 123.939 123.939 127.753 -3.814 RESID 114 (Q): HA 3.944 3.944 4.248 -0.304 RESID 114 (Q): C 174.811 174.811 175.122 -0.311 RESID 114 (Q): CA 59.348 59.348 60.104 -0.756 RESID 114 (Q): CB 26.505 26.505 27.094 -0.589 RESID 114 (Q): H 8.368 8.368 8.283 0.085 RESID 115 (P): HA 4.243 4.243 4.141 0.102 RESID 115 (P): CA 66.602 66.602 65.988 0.614 RESID 115 (P): CB 31.215 31.215 31.239 -0.024 RESID 116 (F): N 117.612 117.612 116.939 0.673 RESID 116 (F): HA 4.209 4.209 4.292 -0.083 RESID 116 (F): C 176.597 176.597 177.626 -1.029 RESID 116 (F): CA 61.261 61.261 61.620 -0.359 RESID 116 (F): CB 39.506 39.506 39.248 0.258 RESID 116 (F): H 7.249 7.249 8.107 -0.858 RESID 117 (I): N 119.233 119.233 119.718 -0.485 RESID 117 (I): HA 3.537 3.537 3.722 -0.185 RESID 117 (I): C 178.789 178.789 177.658 1.131 RESID 117 (I): CA 65.677 65.677 64.947 0.730 RESID 117 (I): CB 38.125 38.125 37.656 0.469 RESID 117 (I): H 7.652 7.652 7.422 0.230 RESID 118 (N): N 119.875 119.875 118.869 1.006 RESID 118 (N): HA 4.304 4.304 4.481 -0.177 RESID 118 (N): C 177.033 177.033 178.058 -1.025 RESID 118 (N): CA 55.716 55.716 56.142 -0.425 RESID 118 (N): CB 37.423 37.423 37.822 -0.398 RESID 118 (N): H 8.975 8.975 8.410 0.565 RESID 119 (E): N 121.029 121.029 120.230 0.799 RESID 119 (E): HA 4.026 4.026 4.071 -0.045 RESID 119 (E): C 178.564 178.564 178.861 -0.297 RESID 119 (E): CA 59.426 59.426 59.056 0.370 RESID 119 (E): CB 29.646 29.646 29.618 0.028 RESID 119 (E): H 8.120 8.120 7.541 0.579 RESID 120 (I): N 117.654 117.654 120.179 -2.525 RESID 120 (I): HA 3.734 3.734 3.820 -0.086 RESID 120 (I): C 178.279 178.279 178.061 0.218 RESID 120 (I): CA 62.756 62.756 64.904 -2.148 RESID 120 (I): CB 35.645 35.645 37.927 -2.282 RESID 120 (I): H 8.077 8.077 7.546 0.531 RESID 121 (T): N 112.585 112.585 114.745 -2.160 RESID 121 (T): HA 3.753 3.753 3.931 -0.178 RESID 121 (T): C 177.258 177.258 176.890 0.368 RESID 121 (T): CA 67.090 67.090 66.868 0.222 RESID 121 (T): CB 68.254 68.254 68.066 0.188 RESID 121 (T): H 8.640 8.640 8.489 0.151 RESID 122 (Q): N 123.063 123.063 120.644 2.419 RESID 122 (Q): HA 4.091 4.091 4.118 -0.027 RESID 122 (Q): C 179.014 179.014 178.627 0.387 RESID 122 (Q): CA 59.192 59.192 58.375 0.817 RESID 122 (Q): CB 28.020 28.020 27.664 0.356 RESID 122 (Q): H 8.111 8.111 7.726 0.385 RESID 123 (L): N 120.494 120.494 120.304 0.190 RESID 123 (L): HA 3.841 3.841 4.028 -0.187 RESID 123 (L): C 178.354 178.354 179.155 -0.801 RESID 123 (L): CA 58.005 58.005 57.539 0.466 RESID 123 (L): CB 42.580 42.580 41.632 0.948 RESID 123 (L): H 8.131 8.131 7.383 0.748 RESID 124 (V): N 118.543 118.543 121.128 -2.585 RESID 124 (V): HA 3.560 3.560 3.618 -0.058 RESID 124 (V): C 177.453 177.453 178.399 -0.946 RESID 124 (V): CA 67.297 67.297 67.170 0.127 RESID 124 (V): CB 31.526 31.526 31.411 0.115 RESID 124 (V): H 8.732 8.732 8.808 -0.076 RESID 125 (S): N 112.449 112.449 114.794 -2.345 RESID 125 (S): HA 4.044 4.044 4.118 -0.074 RESID 125 (S): C 175.937 175.937 176.887 -0.950 RESID 125 (S): CA 62.356 62.356 62.031 0.325 RESID 125 (S): CB 62.890 62.890 63.107 -0.217 RESID 125 (S): H 7.863 7.863 7.859 0.004 RESID 126 (M): N 120.797 120.797 121.165 -0.368 RESID 126 (M): HA 4.051 4.051 4.057 -0.006 RESID 126 (M): C 179.254 179.254 178.611 0.643 RESID 126 (M): CA 58.939 58.939 58.930 0.009 RESID 126 (M): CB 32.625 32.625 32.563 0.062 RESID 126 (M): H 8.033 8.033 7.800 0.233 RESID 127 (F): N 118.244 118.244 116.715 1.529 RESID 127 (F): HA 4.398 4.398 4.292 0.106 RESID 127 (F): C 178.128 178.128 176.376 1.752 RESID 127 (F): CA 59.991 59.991 59.859 0.132 RESID 127 (F): CB 38.584 38.584 38.351 0.233 RESID 127 (F): H 8.753 8.753 8.251 0.502 RESID 128 (A): N 120.518 120.518 121.037 -0.519 RESID 128 (A): HA 4.152 4.152 4.275 -0.123 RESID 128 (A): C 178.789 178.789 180.260 -1.471 RESID 128 (A): CA 54.570 54.570 54.401 0.169 RESID 128 (A): CB 19.373 19.373 18.904 0.469 RESID 128 (A): H 8.681 8.681 8.050 0.631 RESID 129 (Q): N 115.315 115.315 117.107 -1.792 RESID 129 (Q): HA 4.197 4.197 4.118 0.079 RESID 129 (Q): C 177.258 177.258 177.712 -0.454 RESID 129 (Q): CA 57.519 57.519 57.916 -0.397 RESID 129 (Q): CB 29.271 29.271 28.298 0.973 RESID 129 (Q): H 7.835 7.835 7.899 -0.064 RESID 130 (A): N 121.556 121.556 120.122 1.434 RESID 130 (A): HA 4.285 4.285 4.526 -0.241 RESID 130 (A): C 178.564 178.564 178.126 0.438 RESID 130 (A): CA 53.823 53.823 52.255 1.569 RESID 130 (A): CB 19.058 19.058 18.635 0.423 RESID 130 (A): H 7.758 7.758 7.403 0.355 RESID 131 (G): N 105.780 105.780 106.583 -0.803 RESID 131 (G): C 173.970 173.970 174.392 -0.422 RESID 131 (G): CA 45.702 45.702 44.656 1.046 RESID 131 (G): H 8.222 8.222 7.802 0.420 RESID 132 (M): N 118.358 118.358 118.974 -0.616 RESID 132 (M): HA 4.540 4.540 4.623 -0.083 RESID 132 (M): C 175.952 175.952 176.070 -0.118 RESID 132 (M): CA 55.611 55.611 56.771 -1.160 RESID 132 (M): CB 33.473 33.473 34.698 -1.225 RESID 132 (M): H 7.763 7.763 7.388 0.375 RESID 133 (N): N 119.002 119.002 118.540 0.462 RESID 133 (N): HA 4.725 4.725 4.806 -0.081 RESID 133 (N): C 174.646 174.646 173.905 0.741 RESID 133 (N): CA 53.512 53.512 53.723 -0.211 RESID 133 (N): CB 39.301 39.301 40.002 -0.701 RESID 133 (N): H 8.289 8.289 8.400 -0.111 RESID 134 (D): N 120.907 120.907 122.777 -1.870 RESID 134 (D): HA 4.659 4.659 4.487 0.172 RESID 134 (D): C 176.162 176.162 175.624 0.538 RESID 134 (D): CA 54.379 54.379 55.098 -0.719 RESID 134 (D): CB 41.291 41.291 40.840 0.452 RESID 134 (D): H 8.364 8.364 8.667 -0.303 RESID 135 (V): N 119.971 119.971 117.149 2.822 RESID 135 (V): HA 4.214 4.214 4.145 0.069 RESID 135 (V): C 176.162 176.162 176.201 -0.039 RESID 135 (V): CA 62.157 62.157 63.410 -1.253 RESID 135 (V): CB 32.644 32.644 32.340 0.304 RESID 135 (V): H 8.118 8.118 8.200 -0.082 RESID 136 (S): N 119.918 119.918 117.509 2.409 RESID 136 (S): HA 4.462 4.462 4.485 -0.023 RESID 136 (S): C 173.325 173.325 173.710 -0.385 RESID 136 (S): CA 58.342 58.342 58.348 -0.006 RESID 136 (S): CB 64.041 64.041 63.050 0.991 RESID 136 (S): H 8.410 8.410 8.508 -0.098 N HA C CA CB H RESID 4 (N): 1.509 -0.157 4.195 1.589 2.710 -0.562 RESID 6 (H): ----- 0.183 ----- 0.966 0.636 ----- RESID 7 (T): -5.517 0.251 -0.218 -1.525 1.450 -0.546 RESID 8 (T): -8.260 -0.071 -1.167 -0.105 -0.527 -0.114 RESID 9 (P): ----- 0.032 ----- -0.562 -0.145 ----- RESID 10 (W): -4.019 0.221 -1.209 -1.851 1.595 -0.645 RESID 11 (T): -4.042 -0.280 -0.018 0.767 0.396 -0.063 RESID 12 (N): -2.018 0.165 -0.986 0.836 -0.224 -0.211 RESID 13 (P): ----- -0.250 ----- 0.068 0.203 ----- RESID 14 (G): 2.327 ----- -0.285 0.235 ----- 0.113 RESID 15 (L): 1.496 0.228 0.202 0.538 0.132 0.167 RESID 16 (A): -0.816 -0.204 -0.606 1.007 0.656 0.184 RESID 17 (E): 0.069 -0.053 -0.934 0.542 0.627 -0.040 RESID 18 (N): -0.654 -0.036 0.944 0.687 -0.221 0.087 RESID 19 (F): -1.744 -0.313 -0.277 0.612 0.384 0.918 RESID 20 (M): 1.136 0.300 0.089 0.018 0.851 0.631 RESID 21 (N): -0.417 0.111 0.515 -0.777 -0.582 0.477 RESID 22 (S): 0.436 -0.044 1.774 1.384 -0.162 -0.140 RESID 23 (F): 0.555 -0.059 -1.298 -0.503 0.138 0.572 RESID 24 (M): 0.521 0.346 1.204 -2.296 -1.205 -0.131 RESID 25 (Q): 1.448 -0.135 1.103 0.497 -0.060 0.204 RESID 26 (G): 1.037 ----- -0.383 0.885 ----- -0.039 RESID 27 (L): -0.368 -0.301 -0.029 0.507 0.370 0.300 RESID 28 (S): -4.087 -0.120 -0.840 0.370 0.399 -0.768 RESID 29 (S): -1.086 0.189 -0.032 -0.830 0.733 -0.114 RESID 30 (M): 0.777 -0.027 -0.310 2.051 0.343 -0.071 RESID 31 (P): ----- 0.189 ----- -0.919 0.903 ----- RESID 32 (G): 1.137 ----- -0.994 -0.009 ----- 0.026 RESID 33 (F): -0.421 -0.210 1.522 -0.082 -0.624 0.353 RESID 34 (T): -1.158 -0.096 -0.085 1.039 -1.216 0.576 RESID 35 (A): -3.228 -0.051 1.165 0.423 -0.475 0.018 RESID 36 (S): -1.362 0.133 0.202 -0.641 -0.531 0.227 RESID 37 (Q): -0.187 0.097 0.407 -0.148 0.488 -0.159 RESID 38 (L): -0.934 0.027 0.952 -0.340 -0.505 -0.027 RESID 39 (D): 2.054 0.161 0.708 -0.316 -0.530 -0.107 RESID 40 (D): 1.747 0.070 1.038 0.248 -0.650 -0.014 RESID 41 (M): 1.249 0.069 -0.448 -1.348 -1.350 0.491 RESID 42 (S): 1.969 0.120 0.639 -0.042 -0.315 -0.254 RESID 43 (T): 0.062 -0.034 0.550 0.128 -0.167 0.250 RESID 44 (I): 1.514 0.030 0.481 2.176 1.790 -0.365 RESID 45 (A): 2.522 0.101 -0.304 0.810 0.536 0.426 RESID 46 (Q): -1.437 0.018 0.345 0.416 0.456 0.229 RESID 47 (S): -0.142 0.186 1.208 -0.196 0.079 0.732 RESID 48 (M): -0.270 0.022 0.228 -0.591 -0.901 0.801 RESID 49 (V): -1.234 -0.218 -0.409 0.326 0.094 -0.579 RESID 50 (Q): 0.346 0.074 0.789 0.107 0.136 -0.529 RESID 51 (S): 1.300 0.018 -0.249 0.441 0.266 0.820 RESID 52 (I): 0.055 -0.007 1.062 -0.839 0.476 0.157 RESID 53 (Q): 1.456 -0.041 0.746 0.458 -0.236 0.010 RESID 54 (S): 0.527 -0.049 0.655 0.278 -0.247 0.885 RESID 55 (L): -1.738 0.039 1.772 -0.173 0.476 -0.279 RESID 56 (A): 1.378 0.104 1.968 -0.032 -0.486 -0.275 RESID 57 (A): 1.126 -0.055 0.241 0.602 -0.432 0.628 RESID 58 (Q): -3.003 0.062 0.326 0.521 0.597 -0.477 RESID 59 (G): 1.117 ----- 0.291 0.334 ----- -0.167 RESID 60 (R): 2.042 0.097 0.306 0.906 0.294 -0.132 RESID 61 (T): 0.063 0.504 0.358 0.272 -0.860 0.444 RESID 62 (S): -1.811 0.035 0.325 0.534 -0.767 -0.112 RESID 63 (P): ----- 0.155 ----- -0.131 -0.103 ----- RESID 64 (N): ----- 0.050 ----- -0.054 -0.434 ----- RESID 65 (K): -0.162 0.133 -0.032 -0.958 0.371 -0.048 RESID 66 (L): -0.889 -0.159 -0.137 0.743 0.713 0.059 RESID 67 (Q): -0.599 0.259 0.396 -0.607 -0.652 -0.280 RESID 68 (A): 0.009 0.062 0.736 0.354 -0.244 0.311 RESID 69 (L): 0.475 0.199 -0.050 0.114 -0.068 -0.540 RESID 70 (N): 1.416 -0.119 -0.264 0.526 -0.144 0.066 RESID 71 (M): -1.652 0.029 -0.042 -0.484 -0.436 0.410 RESID 72 (R): 2.300 -0.017 0.017 -0.414 0.128 0.118 RESID 73 (F): 1.485 0.466 0.678 -1.436 0.822 0.212 RESID 74 (A): -1.437 0.028 0.143 0.241 2.096 0.897 RESID 75 (S): -0.617 -0.495 ----- 0.616 -0.773 0.468 RESID 76 (S): -0.707 -0.129 ----- 0.732 -0.136 0.007 RESID 77 (M): -1.052 -0.006 0.399 0.605 2.263 0.433 RESID 78 (A): -1.250 -0.104 -1.289 -0.045 2.518 0.352 RESID 79 (E): -1.500 -0.046 -0.272 0.095 0.241 -0.278 RESID 80 (I): -1.411 0.125 0.321 -0.965 0.273 -0.233 RESID 81 (A): -0.840 -0.264 -0.737 0.009 -1.018 0.054 RESID 82 (A): 0.286 0.010 0.237 0.628 -0.723 0.327 RESID 83 (S): -3.663 -0.113 0.932 1.452 2.000 -0.063 RESID 84 (E): 0.305 0.426 1.229 -0.503 2.600 0.140 RESID 85 (E): 1.161 -0.059 -0.095 0.760 0.023 0.433 RESID 86 (G): -2.299 ----- 1.457 1.103 ----- -0.318 RESID 87 (G): 0.048 ----- 0.422 0.261 ----- 0.797 RESID 88 (G): -0.987 ----- -0.112 -0.154 ----- -0.471 RESID 89 (S): 1.152 0.112 2.300 -1.175 1.258 -0.163 RESID 90 (L): -4.078 -0.219 2.265 1.804 -0.884 0.026 RESID 91 (S): -0.802 ----- 1.043 -0.071 -0.860 0.097 RESID 92 (T): 3.416 -0.060 -0.089 0.071 -0.325 0.014 RESID 93 (K): -1.461 0.053 ----- 0.923 1.569 0.884 RESID 94 (T): -1.758 -0.143 -0.060 0.686 -0.154 1.069 RESID 95 (S): 0.712 0.137 0.856 0.219 0.238 0.404 RESID 96 (S): 1.828 0.161 ----- 0.350 -0.268 0.449 RESID 97 (I): -0.125 -0.096 -0.321 0.610 0.837 0.014 RESID 98 (A): 0.008 -0.041 0.701 0.484 0.259 0.500 RESID 99 (S): -0.088 0.020 0.461 -0.301 -0.072 0.354 RESID 100 (A): -0.443 0.146 2.463 0.321 0.063 0.636 RESID 101 (M): 0.241 -0.124 -1.245 0.954 1.574 0.098 RESID 102 (S): 1.031 0.114 -0.663 1.237 -0.139 0.013 RESID 103 (N): -3.536 -0.097 -0.698 0.787 0.021 0.268 RESID 104 (A): -0.584 0.089 1.338 0.182 -0.013 -0.314 RESID 105 (F): -1.373 -0.081 1.208 1.669 -0.010 -0.375 RESID 106 (L): 3.016 -0.353 0.508 0.518 -0.409 0.034 RESID 107 (Q): -1.663 -0.068 -1.060 -0.631 0.883 0.461 RESID 108 (T): -4.933 0.253 -0.091 -2.222 1.241 -0.294 RESID 109 (T): 0.011 0.145 0.408 0.711 0.934 1.123 RESID 110 (G): 0.883 ----- -0.921 -0.003 ----- 0.356 RESID 111 (V): -0.146 -0.150 -0.575 0.068 0.086 0.121 RESID 112 (V): 3.033 -0.940 0.300 4.121 -2.813 0.538 RESID 113 (N): ----- -0.073 ----- -1.293 -1.186 ----- RESID 114 (Q): -3.814 -0.304 -0.311 -0.756 -0.589 0.085 RESID 115 (P): ----- 0.102 ----- 0.614 -0.024 ----- RESID 116 (F): 0.673 -0.083 -1.029 -0.359 0.258 -0.858 RESID 117 (I): -0.485 -0.185 1.131 0.730 0.469 0.230 RESID 118 (N): 1.006 -0.177 -1.025 -0.425 -0.398 0.565 RESID 119 (E): 0.799 -0.045 -0.297 0.370 0.028 0.579 RESID 120 (I): -2.525 -0.086 0.218 -2.148 -2.282 0.531 RESID 121 (T): -2.160 -0.178 0.368 0.222 0.188 0.151 RESID 122 (Q): 2.419 -0.027 0.387 0.817 0.356 0.385 RESID 123 (L): 0.190 -0.187 -0.801 0.466 0.948 0.748 RESID 124 (V): -2.585 -0.058 -0.946 0.127 0.115 -0.076 RESID 125 (S): -2.345 -0.074 -0.950 0.325 -0.217 0.004 RESID 126 (M): -0.368 -0.006 0.643 0.009 0.062 0.233 RESID 127 (F): 1.529 0.106 1.752 0.132 0.233 0.502 RESID 128 (A): -0.519 -0.123 -1.471 0.169 0.469 0.631 RESID 129 (Q): -1.792 0.079 -0.454 -0.397 0.973 -0.064 RESID 130 (A): 1.434 -0.241 0.438 1.569 0.423 0.355 RESID 131 (G): -0.803 ----- -0.422 1.046 ----- 0.420 RESID 132 (M): -0.616 -0.083 -0.118 -1.160 -1.225 0.375 RESID 133 (N): 0.462 -0.081 0.741 -0.211 -0.701 -0.111 RESID 134 (D): -1.870 0.172 0.538 -0.719 0.452 -0.303 RESID 135 (V): 2.822 0.069 -0.039 -1.253 0.304 -0.082 RESID 136 (S): 2.409 -0.023 -0.385 -0.006 0.991 -0.098 DATA CS_STAT_INFO N RMS: 1.930 ppm Count: 124 Average Difference: 0.325 +/- 1.910 ppm DATA CS_STAT_INFO HA RMS: 0.209 ppm Count: 140 Average Difference: -0.003 +/- 0.210 ppm DATA CS_STAT_INFO C RMS: 0.927 ppm Count: 120 Average Difference: -0.227 +/- 0.902 ppm DATA CS_STAT_INFO CA RMS: 0.891 ppm Count: 133 Average Difference: -0.159 +/- 0.880 ppm DATA CS_STAT_INFO CB RMS: 0.883 ppm Count: 123 Average Difference: -0.136 +/- 0.876 ppm DATA CS_STAT_INFO HN RMS: 0.421 ppm Count: 124 Average Difference: -0.139 +/- 0.399 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 3 (G): CA 45.200 45.200 44.429 0.771 RESID 4 (N): N 124.083 124.083 122.116 1.967 RESID 4 (N): HA 4.530 4.530 4.577 -0.047 RESID 4 (N): C 179.449 179.449 175.934 3.515 RESID 4 (N): CA 54.803 54.803 54.823 -0.020 RESID 4 (N): CB 41.106 41.106 38.653 2.454 RESID 4 (N): H 7.981 7.981 7.943 0.038 RESID 6 (H): HA 4.693 4.693 4.569 0.124 RESID 6 (H): CA 56.115 56.115 55.008 1.107 RESID 6 (H): CB 31.011 31.011 27.892 3.119 RESID 7 (T): N 115.238 115.238 117.009 -1.771 RESID 7 (T): HA 4.318 4.318 4.445 -0.127 RESID 7 (T): C 173.970 173.970 172.868 1.102 RESID 7 (T): CA 62.099 62.099 61.114 0.986 RESID 7 (T): CB 69.779 69.779 70.071 -0.292 RESID 7 (T): H 8.120 8.120 7.869 0.251 RESID 8 (T): N 115.713 115.713 121.487 -5.774 RESID 8 (T): HA 4.146 4.146 4.382 -0.236 RESID 8 (T): C 172.664 172.664 173.632 -0.968 RESID 8 (T): CA 58.349 58.349 59.046 -0.697 RESID 8 (T): CB 69.219 69.219 69.789 -0.570 RESID 8 (T): H 7.977 7.977 8.062 -0.085 RESID 9 (P): HA 3.939 3.939 3.914 0.025 RESID 9 (P): CA 62.965 62.965 63.550 -0.585 RESID 9 (P): CB 30.610 30.610 30.569 0.041 RESID 10 (W): N 111.487 111.487 112.944 -1.457 RESID 10 (W): HA 4.899 4.899 4.540 0.359 RESID 10 (W): C 175.817 175.817 176.483 -0.666 RESID 10 (W): CA 54.292 54.292 55.538 -1.246 RESID 10 (W): CB 31.219 31.219 28.709 2.510 RESID 10 (W): H 6.681 6.681 6.902 -0.221 RESID 11 (T): N 106.120 106.120 113.281 -7.161 RESID 11 (T): HA 3.905 3.905 4.228 -0.323 RESID 11 (T): C 173.970 173.970 174.313 -0.343 RESID 11 (T): CA 63.937 63.937 63.945 -0.008 RESID 11 (T): CB 69.242 69.242 69.060 0.182 RESID 11 (T): H 7.189 7.189 7.495 -0.306 RESID 12 (N): N 116.403 116.403 117.008 -0.605 RESID 12 (N): HA 5.115 5.115 4.976 0.139 RESID 12 (N): C 172.889 172.889 173.762 -0.873 RESID 12 (N): CA 51.276 51.276 50.633 0.643 RESID 12 (N): CB 40.474 40.474 40.004 0.470 RESID 12 (N): H 7.282 7.282 7.713 -0.431 RESID 13 (P): HA 4.210 4.210 4.388 -0.178 RESID 13 (P): CA 65.516 65.516 65.246 0.270 RESID 13 (P): CB 32.418 32.418 32.132 0.286 RESID 14 (G): N 108.796 108.796 106.684 2.112 RESID 14 (G): C 175.952 175.952 175.953 -0.001 RESID 14 (G): CA 47.073 47.073 46.688 0.385 RESID 14 (G): H 8.363 8.363 9.119 -0.756 RESID 15 (L): N 124.473 124.473 123.692 0.781 RESID 15 (L): HA 4.335 4.335 4.162 0.173 RESID 15 (L): C 178.564 178.564 178.494 0.070 RESID 15 (L): CA 57.402 57.402 57.316 0.086 RESID 15 (L): CB 41.600 41.600 41.179 0.421 RESID 15 (L): H 7.890 7.890 7.367 0.523 RESID 16 (A): N 121.371 121.371 121.208 0.163 RESID 16 (A): HA 4.000 4.000 3.932 0.068 RESID 16 (A): C 179.104 179.104 179.518 -0.414 RESID 16 (A): CA 56.360 56.360 55.336 1.024 RESID 16 (A): CB 19.351 19.351 18.173 1.178 RESID 16 (A): H 8.429 8.429 8.194 0.235 RESID 17 (E): N 117.199 117.199 118.802 -1.603 RESID 17 (E): HA 3.964 3.964 3.993 -0.029 RESID 17 (E): C 177.993 177.993 179.227 -1.234 RESID 17 (E): CA 59.543 59.543 59.911 -0.368 RESID 17 (E): CB 29.932 29.932 29.560 0.372 RESID 17 (E): H 8.030 8.030 8.139 -0.109 RESID 18 (N): N 118.433 118.433 117.643 0.790 RESID 18 (N): HA 4.546 4.546 4.564 -0.018 RESID 18 (N): C 178.347 178.347 177.650 0.697 RESID 18 (N): CA 56.226 56.226 56.208 0.018 RESID 18 (N): CB 38.124 38.124 38.754 -0.630 RESID 18 (N): H 8.075 8.075 7.906 0.169 RESID 19 (F): N 122.078 122.078 123.898 -1.820 RESID 19 (F): HA 3.881 3.881 4.157 -0.276 RESID 19 (F): C 176.837 176.837 177.405 -0.568 RESID 19 (F): CA 62.230 62.230 62.423 -0.193 RESID 19 (F): CB 39.450 39.450 39.038 0.412 RESID 19 (F): H 9.623 9.623 8.645 0.978 RESID 20 (M): N 118.264 118.264 117.602 0.662 RESID 20 (M): HA 4.424 4.424 4.151 0.273 RESID 20 (M): C 178.924 178.924 178.574 0.350 RESID 20 (M): CA 57.480 57.480 58.205 -0.725 RESID 20 (M): CB 31.929 31.929 31.823 0.106 RESID 20 (M): H 8.865 8.865 8.880 -0.015 RESID 21 (N): N 118.455 118.455 118.797 -0.342 RESID 21 (N): HA 4.542 4.542 4.380 0.162 RESID 21 (N): C 178.249 178.249 177.583 0.666 RESID 21 (N): CA 56.305 56.305 57.278 -0.973 RESID 21 (N): CB 37.916 37.916 38.502 -0.586 RESID 21 (N): H 8.453 8.453 8.023 0.430 RESID 22 (S): N 116.036 116.036 115.941 0.095 RESID 22 (S): HA 4.196 4.196 4.163 0.033 RESID 22 (S): C 178.143 178.143 176.209 1.934 RESID 22 (S): CA 62.256 62.256 62.056 0.200 RESID 22 (S): CB 62.870 62.870 62.984 -0.114 RESID 22 (S): H 7.959 7.959 8.313 -0.354 RESID 23 (F): N 124.987 124.987 124.651 0.336 RESID 23 (F): HA 4.005 4.005 4.095 -0.090 RESID 23 (F): C 175.652 175.652 176.770 -1.118 RESID 23 (F): CA 60.525 60.525 61.205 -0.680 RESID 23 (F): CB 38.899 38.899 39.105 -0.206 RESID 23 (F): H 9.045 9.045 8.501 0.544 RESID 24 (M): N 117.260 117.260 116.848 0.412 RESID 24 (M): HA 4.040 4.040 3.766 0.274 RESID 24 (M): C 179.797 179.797 178.533 1.264 RESID 24 (M): CA 56.047 56.047 58.142 -2.095 RESID 24 (M): CB 30.308 30.308 31.516 -1.208 RESID 24 (M): H 8.302 8.302 8.558 -0.256 RESID 25 (Q): N 120.167 120.167 118.660 1.507 RESID 25 (Q): HA 3.985 3.985 3.988 -0.003 RESID 25 (Q): C 179.870 179.870 178.609 1.261 RESID 25 (Q): CA 59.136 59.136 59.194 -0.058 RESID 25 (Q): CB 28.234 28.234 28.104 0.130 RESID 25 (Q): H 8.038 8.038 8.147 -0.109 RESID 26 (G): N 107.636 107.636 107.489 0.147 RESID 26 (G): C 176.387 176.387 177.042 -0.655 RESID 26 (G): CA 46.911 46.911 46.302 0.609 RESID 26 (G): H 8.095 8.095 8.071 0.024 RESID 27 (L): N 122.877 122.877 123.785 -0.908 RESID 27 (L): HA 3.783 3.783 3.892 -0.109 RESID 27 (L): C 178.564 178.564 179.102 -0.538 RESID 27 (L): CA 57.262 57.262 57.355 -0.093 RESID 27 (L): CB 42.076 42.076 40.688 1.387 RESID 27 (L): H 8.369 8.369 8.303 0.066 RESID 28 (S): N 109.474 109.474 113.097 -3.623 RESID 28 (S): HA 4.138 4.138 4.240 -0.102 RESID 28 (S): C 174.421 174.421 175.039 -0.618 RESID 28 (S): CA 61.153 61.153 60.715 0.438 RESID 28 (S): CB 63.320 63.320 63.082 0.238 RESID 28 (S): H 7.527 7.527 8.163 -0.636 RESID 29 (S): N 114.550 114.550 114.919 -0.369 RESID 29 (S): HA 4.734 4.734 4.508 0.226 RESID 29 (S): C 173.970 173.970 174.066 -0.096 RESID 29 (S): CA 57.927 57.927 58.915 -0.988 RESID 29 (S): CB 64.500 64.500 63.768 0.732 RESID 29 (S): H 7.449 7.449 7.618 -0.169 RESID 30 (M): N 122.420 122.420 122.252 0.168 RESID 30 (M): HA 4.952 4.952 4.866 0.086 RESID 30 (M): C 174.195 174.195 174.050 0.145 RESID 30 (M): CA 53.638 53.638 51.400 2.238 RESID 30 (M): CB 32.305 32.305 31.800 0.505 RESID 30 (M): H 7.674 7.674 7.570 0.104 RESID 31 (P): HA 4.669 4.669 4.477 0.192 RESID 31 (P): CA 62.880 62.880 63.248 -0.368 RESID 31 (P): CB 32.742 32.742 31.354 1.388 RESID 32 (G): N 106.222 106.222 110.217 -3.995 RESID 32 (G): C 172.454 172.454 173.797 -1.343 RESID 32 (G): CA 45.608 45.608 45.197 0.411 RESID 32 (G): H 8.415 8.415 8.065 0.350 RESID 33 (F): N 116.404 116.404 119.843 -3.439 RESID 33 (F): HA 5.167 5.167 4.779 0.388 RESID 33 (F): C 176.387 176.387 175.467 0.920 RESID 33 (F): CA 56.750 56.750 58.703 -1.953 RESID 33 (F): CB 42.080 42.080 40.406 1.674 RESID 33 (F): H 7.871 7.871 7.507 0.364 RESID 34 (T): N 113.684 113.684 112.546 1.138 RESID 34 (T): HA 4.545 4.545 4.569 -0.024 RESID 34 (T): C 175.066 175.066 174.762 0.304 RESID 34 (T): CA 60.339 60.339 60.149 0.190 RESID 34 (T): CB 70.381 70.381 71.719 -1.338 RESID 34 (T): H 8.899 8.899 8.314 0.585 RESID 35 (A): N 122.927 122.927 127.385 -4.458 RESID 35 (A): HA 4.092 4.092 4.053 0.039 RESID 35 (A): C 180.755 180.755 179.185 1.570 RESID 35 (A): CA 55.827 55.827 55.240 0.587 RESID 35 (A): CB 18.098 18.098 18.433 -0.335 RESID 35 (A): H 8.864 8.864 8.783 0.081 RESID 36 (S): N 112.708 112.708 113.289 -0.581 RESID 36 (S): HA 4.276 4.276 4.176 0.100 RESID 36 (S): C 177.033 177.033 176.826 0.207 RESID 36 (S): CA 61.403 61.403 61.578 -0.174 RESID 36 (S): CB 62.371 62.371 62.708 -0.337 RESID 36 (S): H 8.389 8.389 8.120 0.269 RESID 37 (Q): N 121.595 121.595 120.921 0.674 RESID 37 (Q): HA 4.272 4.272 4.228 0.044 RESID 37 (Q): C 179.149 179.149 178.817 0.332 RESID 37 (Q): CA 58.638 58.638 58.503 0.135 RESID 37 (Q): CB 29.123 29.123 28.604 0.519 RESID 37 (Q): H 7.621 7.621 7.578 0.043 RESID 38 (L): N 119.852 119.852 121.188 -1.336 RESID 38 (L): HA 3.838 3.838 3.836 0.002 RESID 38 (L): C 179.675 179.675 178.685 0.990 RESID 38 (L): CA 57.929 57.929 57.828 0.101 RESID 38 (L): CB 40.918 40.918 41.445 -0.527 RESID 38 (L): H 8.341 8.341 8.219 0.122 RESID 39 (D): N 122.065 122.065 119.926 2.139 RESID 39 (D): HA 4.439 4.439 4.226 0.213 RESID 39 (D): C 179.224 179.224 178.160 1.064 RESID 39 (D): CA 57.710 57.710 58.049 -0.339 RESID 39 (D): CB 40.245 40.245 40.862 -0.618 RESID 39 (D): H 7.955 7.955 8.452 -0.497 RESID 40 (D): N 121.957 121.957 119.589 2.368 RESID 40 (D): HA 4.483 4.483 4.372 0.111 RESID 40 (D): C 179.600 179.600 178.501 1.099 RESID 40 (D): CA 57.745 57.745 57.292 0.453 RESID 40 (D): CB 40.190 40.190 40.760 -0.570 RESID 40 (D): H 8.022 8.022 7.784 0.238 RESID 41 (M): N 121.160 121.160 119.837 1.323 RESID 41 (M): HA 4.204 4.204 4.104 0.100 RESID 41 (M): C 177.693 177.693 178.205 -0.512 RESID 41 (M): CA 57.634 57.634 59.018 -1.384 RESID 41 (M): CB 31.422 31.422 32.778 -1.356 RESID 41 (M): H 8.668 8.668 7.904 0.764 RESID 42 (S): N 116.421 116.421 114.891 1.530 RESID 42 (S): HA 4.304 4.304 4.193 0.111 RESID 42 (S): C 177.483 177.483 176.902 0.581 RESID 42 (S): CA 62.075 62.075 61.830 0.245 RESID 42 (S): CB 62.765 62.765 63.054 -0.289 RESID 42 (S): H 8.375 8.375 8.405 -0.030 RESID 43 (T): N 118.797 118.797 119.061 -0.264 RESID 43 (T): HA 4.042 4.042 4.030 0.012 RESID 43 (T): C 177.258 177.258 176.964 0.294 RESID 43 (T): CA 66.584 66.584 66.663 -0.079 RESID 43 (T): CB 68.490 68.490 68.829 -0.339 RESID 43 (T): H 7.928 7.928 7.705 0.223 RESID 44 (I): N 122.960 122.960 121.019 1.941 RESID 44 (I): HA 3.930 3.930 3.821 0.109 RESID 44 (I): C 178.564 178.564 177.786 0.778 RESID 44 (I): CA 64.483 64.483 62.804 1.679 RESID 44 (I): CB 38.015 38.015 36.585 1.430 RESID 44 (I): H 7.863 7.863 8.383 -0.520 RESID 45 (A): N 124.792 124.792 122.632 2.160 RESID 45 (A): HA 4.122 4.122 3.950 0.172 RESID 45 (A): C 179.404 179.404 179.706 -0.302 RESID 45 (A): CA 56.009 56.009 55.373 0.636 RESID 45 (A): CB 18.908 18.908 18.337 0.571 RESID 45 (A): H 8.853 8.853 8.486 0.366 RESID 46 (Q): N 116.307 116.307 117.068 -0.761 RESID 46 (Q): HA 4.068 4.068 4.050 0.018 RESID 46 (Q): C 179.014 179.014 178.466 0.548 RESID 46 (Q): CA 58.903 58.903 58.126 0.777 RESID 46 (Q): CB 28.250 28.250 27.841 0.409 RESID 46 (Q): H 8.238 8.238 8.239 -0.001 RESID 47 (S): N 115.959 115.959 116.278 -0.319 RESID 47 (S): HA 4.261 4.261 4.149 0.112 RESID 47 (S): C 177.483 177.483 176.320 1.163 RESID 47 (S): CA 61.526 61.526 61.615 -0.089 RESID 47 (S): CB 62.842 62.842 62.695 0.147 RESID 47 (S): H 8.223 8.223 7.529 0.694 RESID 48 (M): N 121.963 121.963 121.820 0.143 RESID 48 (M): HA 4.110 4.110 4.039 0.071 RESID 48 (M): C 177.798 177.798 177.477 0.321 RESID 48 (M): CA 57.531 57.531 59.019 -1.488 RESID 48 (M): CB 31.169 31.169 32.412 -1.243 RESID 48 (M): H 8.245 8.245 7.460 0.785 RESID 49 (V): N 119.045 119.045 119.520 -0.475 RESID 49 (V): HA 3.300 3.300 3.548 -0.248 RESID 49 (V): C 177.910 177.910 178.452 -0.542 RESID 49 (V): CA 67.811 67.811 66.383 1.428 RESID 49 (V): CB 31.370 31.370 30.462 0.908 RESID 49 (V): H 7.809 7.809 7.899 -0.090 RESID 50 (Q): N 118.357 118.357 118.832 -0.475 RESID 50 (Q): HA 4.091 4.091 4.006 0.085 RESID 50 (Q): C 179.449 179.449 178.903 0.546 RESID 50 (Q): CA 59.056 59.056 58.823 0.233 RESID 50 (Q): CB 28.020 28.020 27.790 0.230 RESID 50 (Q): H 8.225 8.225 8.715 -0.490 RESID 51 (S): N 117.253 117.253 116.349 0.904 RESID 51 (S): HA 4.235 4.235 4.214 0.021 RESID 51 (S): C 176.374 176.374 176.701 -0.327 RESID 51 (S): CA 62.752 62.752 62.103 0.649 RESID 51 (S): CB 62.963 62.963 62.792 0.171 RESID 51 (S): H 8.328 8.328 7.625 0.703 RESID 52 (I): N 123.114 123.114 122.846 0.268 RESID 52 (I): HA 3.599 3.599 3.580 0.019 RESID 52 (I): C 178.684 178.684 177.513 1.171 RESID 52 (I): CA 64.736 64.736 65.524 -0.788 RESID 52 (I): CB 37.838 37.838 37.391 0.447 RESID 52 (I): H 8.147 8.147 8.322 -0.175 RESID 53 (Q): N 120.011 120.011 119.419 0.592 RESID 53 (Q): HA 3.946 3.946 3.961 -0.015 RESID 53 (Q): C 179.014 179.014 178.961 0.053 RESID 53 (Q): CA 59.501 59.501 58.744 0.757 RESID 53 (Q): CB 27.901 27.901 27.964 -0.063 RESID 53 (Q): H 8.583 8.583 8.249 0.334 RESID 54 (S): N 115.479 115.479 116.003 -0.524 RESID 54 (S): HA 4.302 4.302 4.196 0.106 RESID 54 (S): C 176.822 176.822 176.818 0.004 RESID 54 (S): CA 61.492 61.492 61.429 0.063 RESID 54 (S): CB 62.880 62.880 62.654 0.226 RESID 54 (S): H 8.271 8.271 7.707 0.564 RESID 55 (L): N 121.519 121.519 121.964 -0.445 RESID 55 (L): HA 4.068 4.068 4.016 0.052 RESID 55 (L): C 179.434 179.434 178.818 0.616 RESID 55 (L): CA 57.793 57.793 58.141 -0.348 RESID 55 (L): CB 42.245 42.245 41.621 0.624 RESID 55 (L): H 7.974 7.974 8.157 -0.183 RESID 56 (A): N 121.040 121.040 117.526 3.514 RESID 56 (A): HA 4.228 4.228 4.268 -0.040 RESID 56 (A): C 180.530 180.530 177.531 2.999 RESID 56 (A): CA 54.331 54.331 53.480 0.851 RESID 56 (A): CB 18.075 18.075 18.632 -0.557 RESID 56 (A): H 8.032 8.032 8.414 -0.382 RESID 57 (A): N 121.325 121.325 121.520 -0.195 RESID 57 (A): HA 4.219 4.219 4.275 -0.056 RESID 57 (A): C 179.344 179.344 179.195 0.149 RESID 57 (A): CA 54.446 54.446 53.516 0.930 RESID 57 (A): CB 18.470 18.470 19.839 -1.369 RESID 57 (A): H 8.030 8.030 7.549 0.481 RESID 58 (Q): N 114.257 114.257 117.373 -3.116 RESID 58 (Q): HA 4.356 4.356 4.338 0.018 RESID 58 (Q): C 176.612 176.612 176.607 0.005 RESID 58 (Q): CA 55.957 55.957 56.154 -0.197 RESID 58 (Q): CB 29.767 29.767 29.747 0.020 RESID 58 (Q): H 7.751 7.751 8.470 -0.719 RESID 59 (G): N 108.304 108.304 107.720 0.584 RESID 59 (G): C 174.856 174.856 174.443 0.413 RESID 59 (G): CA 46.197 46.197 45.238 0.959 RESID 59 (G): H 7.910 7.910 8.122 -0.212 RESID 60 (R): N 118.258 118.258 117.941 0.317 RESID 60 (R): HA 4.553 4.553 4.487 0.066 RESID 60 (R): C 175.847 175.847 175.994 -0.147 RESID 60 (R): CA 55.658 55.658 54.924 0.734 RESID 60 (R): CB 31.714 31.714 30.991 0.723 RESID 60 (R): H 8.108 8.108 7.788 0.320 RESID 61 (T): N 115.924 115.924 117.385 -1.461 RESID 61 (T): HA 4.785 4.785 4.317 0.468 RESID 61 (T): C 173.654 173.654 174.173 -0.519 RESID 61 (T): CA 63.140 63.140 62.967 0.173 RESID 61 (T): CB 68.602 68.602 67.778 0.824 RESID 61 (T): H 7.970 7.970 7.998 -0.028 RESID 62 (S): N 119.666 119.666 122.140 -2.474 RESID 62 (S): HA 4.902 4.902 4.839 0.063 RESID 62 (S): C 173.207 173.207 174.071 -0.864 RESID 62 (S): CA 56.193 56.193 56.361 -0.168 RESID 62 (S): CB 63.781 63.781 63.412 0.369 RESID 62 (S): H 7.788 7.788 7.844 -0.056 RESID 63 (P): HA 4.313 4.313 4.289 0.024 RESID 63 (P): CA 65.746 65.746 65.336 0.410 RESID 63 (P): CB 32.147 32.147 31.861 0.286 RESID 64 (N): HA 4.550 4.550 4.438 0.112 RESID 64 (N): CA 56.202 56.202 56.133 0.069 RESID 64 (N): CB 38.000 38.000 38.308 -0.308 RESID 65 (K): N 120.530 120.530 120.046 0.484 RESID 65 (K): HA 4.197 4.197 4.062 0.135 RESID 65 (K): C 178.999 178.999 178.986 0.013 RESID 65 (K): CA 58.250 58.250 58.863 -0.613 RESID 65 (K): CB 32.498 32.498 31.873 0.625 RESID 65 (K): H 7.770 7.770 8.025 -0.255 RESID 66 (L): N 118.804 118.804 119.678 -0.874 RESID 66 (L): HA 4.070 4.070 4.334 -0.264 RESID 66 (L): C 178.928 178.928 179.609 -0.681 RESID 66 (L): CA 57.928 57.928 57.212 0.717 RESID 66 (L): CB 41.329 41.329 40.471 0.858 RESID 66 (L): H 7.932 7.932 7.715 0.217 RESID 67 (Q): N 119.307 119.307 119.978 -0.671 RESID 67 (Q): HA 4.224 4.224 4.124 0.100 RESID 67 (Q): C 178.789 178.789 178.290 0.499 RESID 67 (Q): CA 58.862 58.862 59.196 -0.334 RESID 67 (Q): CB 28.052 28.052 28.733 -0.681 RESID 67 (Q): H 8.160 8.160 8.097 0.063 RESID 68 (A): N 122.124 122.124 121.813 0.311 RESID 68 (A): HA 4.190 4.190 4.175 0.015 RESID 68 (A): C 180.320 180.320 179.734 0.586 RESID 68 (A): CA 55.282 55.282 54.820 0.462 RESID 68 (A): CB 18.251 18.251 18.564 -0.313 RESID 68 (A): H 7.844 7.844 7.933 -0.089 RESID 69 (L): N 119.481 119.481 119.057 0.424 RESID 69 (L): HA 3.912 3.912 3.783 0.129 RESID 69 (L): C 178.864 178.864 178.724 0.140 RESID 69 (L): CA 57.904 57.904 57.626 0.278 RESID 69 (L): CB 41.052 41.052 41.024 0.028 RESID 69 (L): H 7.819 7.819 8.592 -0.773 RESID 70 (N): N 119.633 119.633 118.169 1.464 RESID 70 (N): HA 4.553 4.553 4.498 0.055 RESID 70 (N): C 177.483 177.483 177.191 0.292 RESID 70 (N): CA 57.125 57.125 56.718 0.407 RESID 70 (N): CB 38.392 38.392 38.236 0.156 RESID 70 (N): H 8.265 8.265 8.147 0.118 RESID 71 (M): N 118.024 118.024 118.893 -0.869 RESID 71 (M): HA 4.201 4.201 4.151 0.050 RESID 71 (M): C 178.279 178.279 178.918 -0.639 RESID 71 (M): CA 59.445 59.445 59.523 -0.078 RESID 71 (M): CB 32.313 32.313 32.410 -0.097 RESID 71 (M): H 8.098 8.098 7.843 0.255 RESID 72 (R): N 121.985 121.985 119.583 2.402 RESID 72 (R): HA 3.981 3.981 4.049 -0.068 RESID 72 (R): C 179.059 179.059 179.152 -0.093 RESID 72 (R): CA 59.058 59.058 59.407 -0.349 RESID 72 (R): CB 30.120 30.120 30.032 0.088 RESID 72 (R): H 8.292 8.292 7.773 0.519 RESID 73 (F): N 122.085 122.085 122.004 0.081 RESID 73 (F): HA 4.529 4.529 4.267 0.262 RESID 73 (F): C 177.258 177.258 177.063 0.195 RESID 73 (F): CA 59.248 59.248 60.348 -1.100 RESID 73 (F): CB 39.527 39.527 38.796 0.731 RESID 73 (F): H 8.703 8.703 8.759 -0.056 RESID 74 (A): N 119.273 119.273 120.539 -1.266 RESID 74 (A): HA 3.764 3.764 3.805 -0.041 RESID 74 (A): C 179.374 179.374 179.573 -0.199 RESID 74 (A): CA 55.324 55.324 55.120 0.204 RESID 74 (A): CB 20.509 20.509 18.509 2.001 RESID 74 (A): H 8.598 8.598 8.149 0.449 RESID 75 (S): N 113.611 113.611 113.174 0.437 RESID 75 (S): HA 3.636 3.636 4.201 -0.565 RESID 75 (S): CA 61.936 61.936 61.089 0.847 RESID 75 (S): CB 61.869 61.869 62.798 -0.929 RESID 75 (S): H 8.780 8.780 8.001 0.779 RESID 76 (S): N 119.013 119.013 119.024 -0.011 RESID 76 (S): HA 4.310 4.310 4.272 0.038 RESID 76 (S): CA 62.536 62.536 61.434 1.102 RESID 76 (S): CB 62.943 62.943 62.903 0.040 RESID 76 (S): H 8.210 8.210 8.230 -0.020 RESID 77 (M): N 120.105 120.105 121.291 -1.186 RESID 77 (M): HA 4.027 4.027 4.131 -0.104 RESID 77 (M): C 178.354 178.354 177.989 0.365 RESID 77 (M): CA 59.954 59.954 58.788 1.166 RESID 77 (M): CB 34.616 34.616 32.077 2.539 RESID 77 (M): H 8.005 8.005 7.556 0.449 RESID 78 (A): N 121.530 121.530 122.975 -1.445 RESID 78 (A): HA 3.933 3.933 4.033 -0.100 RESID 78 (A): C 178.354 178.354 179.702 -1.348 RESID 78 (A): CA 55.427 55.427 55.464 -0.037 RESID 78 (A): CB 20.344 20.344 17.776 2.568 RESID 78 (A): H 8.550 8.550 7.791 0.759 RESID 79 (E): N 117.137 117.137 118.183 -1.046 RESID 79 (E): HA 3.919 3.919 4.015 -0.096 RESID 79 (E): C 178.894 178.894 178.940 -0.046 RESID 79 (E): CA 59.445 59.445 59.369 0.076 RESID 79 (E): CB 29.895 29.895 29.627 0.268 RESID 79 (E): H 7.737 7.737 7.719 0.018 RESID 80 (I): N 118.063 118.063 119.669 -1.606 RESID 80 (I): HA 3.932 3.932 3.876 0.056 RESID 80 (I): C 179.014 179.014 178.723 0.291 RESID 80 (I): CA 63.727 63.727 64.856 -1.129 RESID 80 (I): CB 38.208 38.208 38.050 0.158 RESID 80 (I): H 7.239 7.239 7.290 -0.051 RESID 81 (A): N 121.494 121.494 122.059 -0.565 RESID 81 (A): HA 3.961 3.961 4.249 -0.288 RESID 81 (A): C 177.258 177.258 178.493 -1.235 RESID 81 (A): CA 54.668 54.668 54.294 0.374 RESID 81 (A): CB 17.887 17.887 18.461 -0.574 RESID 81 (A): H 8.495 8.495 8.659 -0.164 RESID 82 (A): N 116.416 116.416 119.261 -2.845 RESID 82 (A): HA 4.316 4.316 4.132 0.184 RESID 82 (A): C 177.693 177.693 177.702 -0.009 RESID 82 (A): CA 52.630 52.630 53.335 -0.705 RESID 82 (A): CB 19.224 19.224 18.819 0.405 RESID 82 (A): H 8.034 8.034 8.073 -0.039 RESID 83 (S): N 112.672 112.672 115.397 -2.725 RESID 83 (S): HA 4.299 4.299 4.438 -0.139 RESID 83 (S): C 174.856 174.856 174.209 0.647 RESID 83 (S): CA 59.329 59.329 58.533 0.796 RESID 83 (S): CB 63.943 63.943 62.249 1.694 RESID 83 (S): H 7.437 7.437 7.566 -0.129 RESID 84 (E): N 122.890 122.890 121.717 1.173 RESID 84 (E): HA 4.420 4.420 4.156 0.264 RESID 84 (E): C 176.597 176.597 176.363 0.234 RESID 84 (E): CA 56.586 56.586 57.186 -0.600 RESID 84 (E): CB 30.648 30.648 30.137 0.511 RESID 84 (E): H 8.245 8.245 7.810 0.435 RESID 85 (E): N 122.062 122.062 120.133 1.929 RESID 85 (E): HA 4.285 4.285 4.063 0.222 RESID 85 (E): C 177.258 177.258 176.950 0.308 RESID 85 (E): CA 57.128 57.128 57.562 -0.434 RESID 85 (E): CB 30.121 30.121 27.886 2.235 RESID 85 (E): H 8.477 8.477 8.190 0.287 RESID 86 (G): N 110.431 110.431 112.170 -1.739 RESID 86 (G): C 174.856 174.856 173.336 1.520 RESID 86 (G): CA 45.654 45.654 44.821 0.833 RESID 86 (G): H 8.563 8.563 8.331 0.232 RESID 87 (G): N 108.508 108.508 110.352 -1.844 RESID 87 (G): C 174.436 174.436 173.349 1.087 RESID 87 (G): CA 45.396 45.396 45.126 0.271 RESID 87 (G): H 8.274 8.274 7.763 0.511 RESID 88 (G): N 107.821 107.821 107.625 0.196 RESID 88 (G): C 173.325 173.325 173.822 -0.497 RESID 88 (G): CA 44.814 44.814 43.514 1.300 RESID 88 (G): H 8.105 8.105 8.410 -0.305 RESID 89 (S): N 115.747 115.747 115.029 0.718 RESID 89 (S): HA 4.582 4.582 4.532 0.050 RESID 89 (S): C 175.066 175.066 176.265 -1.199 RESID 89 (S): CA 57.256 57.256 58.359 -1.103 RESID 89 (S): CB 65.130 65.130 63.921 1.209 RESID 89 (S): H 8.476 8.476 8.520 -0.044 RESID 90 (L): N 124.735 124.735 123.262 1.473 RESID 90 (L): HA 4.106 4.106 4.056 0.050 RESID 90 (L): C 179.434 179.434 178.239 1.195 RESID 90 (L): CA 58.434 58.434 57.815 0.619 RESID 90 (L): CB 41.377 41.377 41.661 -0.284 RESID 90 (L): H 8.860 8.860 8.815 0.045 RESID 91 (S): N 113.851 113.851 112.155 1.696 RESID 91 (S): C 177.325 177.325 176.149 1.176 RESID 91 (S): CA 61.261 61.261 61.148 0.113 RESID 91 (S): CB 62.010 62.010 62.408 -0.398 RESID 91 (S): H 8.537 8.537 8.418 0.119 RESID 92 (T): N 120.889 120.889 117.768 3.121 RESID 92 (T): HA 3.993 3.993 4.147 -0.154 RESID 92 (T): C 176.162 176.162 176.395 -0.233 RESID 92 (T): CA 66.467 66.467 65.963 0.504 RESID 92 (T): CB 68.285 68.285 68.527 -0.242 RESID 92 (T): H 7.795 7.795 7.690 0.105 RESID 93 (K): N 120.210 120.210 121.643 -1.433 RESID 93 (K): HA 3.798 3.798 4.167 -0.369 RESID 93 (K): CA 61.044 61.044 58.982 2.062 RESID 93 (K): CB 33.470 33.470 32.317 1.153 RESID 93 (K): H 8.098 8.098 7.844 0.254 RESID 94 (T): N 111.485 111.485 114.778 -3.293 RESID 94 (T): HA 3.936 3.936 4.065 -0.129 RESID 94 (T): C 177.033 177.033 176.883 0.150 RESID 94 (T): CA 66.974 66.974 66.695 0.279 RESID 94 (T): CB 68.013 68.013 68.028 -0.015 RESID 94 (T): H 8.891 8.891 8.678 0.213 RESID 95 (S): N 118.938 118.938 118.543 0.395 RESID 95 (S): HA 4.394 4.394 4.201 0.193 RESID 95 (S): C 177.828 177.828 176.929 0.899 RESID 95 (S): CA 61.990 61.990 61.818 0.172 RESID 95 (S): CB 62.580 62.580 62.643 -0.063 RESID 95 (S): H 8.118 8.118 7.755 0.363 RESID 96 (S): N 121.520 121.520 118.940 2.580 RESID 96 (S): HA 4.457 4.457 4.252 0.205 RESID 96 (S): CA 62.695 62.695 62.303 0.392 RESID 96 (S): CB 62.796 62.796 63.068 -0.272 RESID 96 (S): H 8.603 8.603 7.534 1.069 RESID 97 (I): N 122.420 122.420 122.666 -0.246 RESID 97 (I): HA 3.792 3.792 3.692 0.100 RESID 97 (I): C 177.693 177.693 178.032 -0.339 RESID 97 (I): CA 66.722 66.722 65.894 0.828 RESID 97 (I): CB 38.645 38.645 37.911 0.734 RESID 97 (I): H 8.516 8.516 8.171 0.345 RESID 98 (A): N 122.031 122.031 121.880 0.151 RESID 98 (A): HA 4.063 4.063 4.078 -0.015 RESID 98 (A): C 180.740 180.740 179.755 0.985 RESID 98 (A): CA 56.158 56.158 55.495 0.663 RESID 98 (A): CB 18.347 18.347 18.181 0.166 RESID 98 (A): H 8.437 8.437 7.974 0.463 RESID 99 (S): N 115.676 115.676 115.228 0.448 RESID 99 (S): HA 4.369 4.369 4.191 0.178 RESID 99 (S): C 177.168 177.168 176.761 0.407 RESID 99 (S): CA 61.959 61.959 62.435 -0.476 RESID 99 (S): CB 63.160 63.160 62.977 0.183 RESID 99 (S): H 8.611 8.611 7.945 0.666 RESID 100 (A): N 124.275 124.275 123.825 0.450 RESID 100 (A): HA 4.243 4.243 4.096 0.147 RESID 100 (A): C 181.851 181.851 179.004 2.847 RESID 100 (A): CA 55.321 55.321 54.591 0.730 RESID 100 (A): CB 18.479 18.479 18.404 0.076 RESID 100 (A): H 8.973 8.973 7.743 1.230 RESID 101 (M): N 118.986 118.986 119.689 -0.703 RESID 101 (M): HA 4.063 4.063 4.142 -0.079 RESID 101 (M): C 177.483 177.483 178.410 -0.927 RESID 101 (M): CA 60.999 60.999 59.630 1.369 RESID 101 (M): CB 34.583 34.583 33.203 1.380 RESID 101 (M): H 9.072 9.072 8.586 0.486 RESID 102 (S): N 116.650 116.650 114.929 1.721 RESID 102 (S): HA 4.370 4.370 4.278 0.092 RESID 102 (S): C 176.357 176.357 176.689 -0.332 RESID 102 (S): CA 63.278 63.278 61.858 1.420 RESID 102 (S): CB 62.523 62.523 63.007 -0.484 RESID 102 (S): H 8.673 8.673 8.631 0.042 RESID 103 (N): N 118.060 118.060 120.164 -2.104 RESID 103 (N): HA 4.477 4.477 4.570 -0.093 RESID 103 (N): C 176.603 176.603 176.993 -0.390 RESID 103 (N): CA 56.564 56.564 55.576 0.988 RESID 103 (N): CB 38.362 38.362 38.275 0.087 RESID 103 (N): H 8.098 8.098 7.727 0.371 RESID 104 (A): N 122.235 122.235 122.283 -0.048 RESID 104 (A): HA 4.255 4.255 3.930 0.325 RESID 104 (A): C 181.701 181.701 179.459 2.242 RESID 104 (A): CA 54.815 54.815 54.808 0.007 RESID 104 (A): CB 18.177 18.177 17.690 0.487 RESID 104 (A): H 7.919 7.919 7.941 -0.022 RESID 105 (F): N 119.159 119.159 119.305 -0.146 RESID 105 (F): HA 4.401 4.401 4.631 -0.230 RESID 105 (F): C 179.224 179.224 178.004 1.220 RESID 105 (F): CA 63.744 63.744 60.320 3.424 RESID 105 (F): CB 39.417 39.417 39.189 0.228 RESID 105 (F): H 8.615 8.615 7.660 0.955 RESID 106 (L): N 121.765 121.765 119.262 2.503 RESID 106 (L): HA 3.741 3.741 4.075 -0.334 RESID 106 (L): C 179.074 179.074 179.554 -0.480 RESID 106 (L): CA 59.086 59.086 58.284 0.802 RESID 106 (L): CB 41.265 41.265 41.446 -0.181 RESID 106 (L): H 8.259 8.259 7.732 0.527 RESID 107 (Q): N 114.755 114.755 117.478 -2.723 RESID 107 (Q): HA 4.189 4.189 4.170 0.019 RESID 107 (Q): C 176.822 176.822 177.799 -0.977 RESID 107 (Q): CA 57.461 57.461 58.175 -0.714 RESID 107 (Q): CB 29.393 29.393 28.434 0.959 RESID 107 (Q): H 8.176 8.176 8.268 -0.092 RESID 108 (T): N 108.074 108.074 110.726 -2.652 RESID 108 (T): HA 4.517 4.517 4.429 0.088 RESID 108 (T): C 175.952 175.952 175.938 0.014 RESID 108 (T): CA 62.526 62.526 64.188 -1.662 RESID 108 (T): CB 70.320 70.320 69.542 0.778 RESID 108 (T): H 7.740 7.740 7.757 -0.017 RESID 109 (T): N 113.029 113.029 112.989 0.040 RESID 109 (T): HA 4.620 4.620 4.515 0.105 RESID 109 (T): C 176.162 176.162 175.588 0.574 RESID 109 (T): CA 62.255 62.255 61.840 0.415 RESID 109 (T): CB 70.768 70.768 69.828 0.940 RESID 109 (T): H 8.869 8.869 8.020 0.849 RESID 110 (G): N 109.433 109.433 110.401 -0.968 RESID 110 (G): C 172.889 172.889 173.743 -0.854 RESID 110 (G): CA 45.555 45.555 45.675 -0.120 RESID 110 (G): H 8.298 8.298 8.343 -0.045 RESID 111 (V): N 119.167 119.167 119.243 -0.076 RESID 111 (V): HA 4.266 4.266 4.393 -0.127 RESID 111 (V): C 174.421 174.421 174.734 -0.313 RESID 111 (V): CA 60.783 60.783 60.652 0.131 RESID 111 (V): CB 35.394 35.394 35.576 -0.182 RESID 111 (V): H 7.786 7.786 7.573 0.213 RESID 112 (V): N 124.920 124.920 122.727 2.193 RESID 112 (V): HA 3.251 3.251 3.813 -0.562 RESID 112 (V): C 174.646 174.646 174.229 0.417 RESID 112 (V): CA 64.409 64.409 59.760 4.649 RESID 112 (V): CB 32.626 32.626 35.217 -2.591 RESID 112 (V): H 8.721 8.721 8.086 0.635 RESID 113 (N): HA 4.505 4.505 4.543 -0.038 RESID 113 (N): CA 50.080 50.080 52.233 -2.153 RESID 113 (N): CB 36.910 36.910 37.850 -0.940 RESID 114 (Q): N 123.939 123.939 128.245 -4.306 RESID 114 (Q): HA 3.944 3.944 4.305 -0.361 RESID 114 (Q): C 174.811 174.811 175.008 -0.197 RESID 114 (Q): CA 59.348 59.348 60.264 -0.916 RESID 114 (Q): CB 26.505 26.505 26.953 -0.448 RESID 114 (Q): H 8.368 8.368 8.159 0.209 RESID 115 (P): HA 4.243 4.243 4.154 0.089 RESID 115 (P): CA 66.602 66.602 66.245 0.357 RESID 115 (P): CB 31.215 31.215 31.357 -0.142 RESID 116 (F): N 117.612 117.612 117.639 -0.027 RESID 116 (F): HA 4.209 4.209 4.781 -0.572 RESID 116 (F): C 176.597 176.597 178.014 -1.417 RESID 116 (F): CA 61.261 61.261 61.217 0.044 RESID 116 (F): CB 39.506 39.506 39.800 -0.294 RESID 116 (F): H 7.249 7.249 8.388 -1.139 RESID 117 (I): N 119.233 119.233 119.867 -0.634 RESID 117 (I): HA 3.537 3.537 3.799 -0.262 RESID 117 (I): C 178.789 178.789 178.080 0.709 RESID 117 (I): CA 65.677 65.677 65.178 0.499 RESID 117 (I): CB 38.125 38.125 37.611 0.514 RESID 117 (I): H 7.652 7.652 7.868 -0.216 RESID 118 (N): N 119.875 119.875 119.835 0.040 RESID 118 (N): HA 4.304 4.304 4.563 -0.259 RESID 118 (N): C 177.033 177.033 177.942 -0.909 RESID 118 (N): CA 55.716 55.716 56.093 -0.377 RESID 118 (N): CB 37.423 37.423 37.794 -0.371 RESID 118 (N): H 8.975 8.975 8.560 0.415 RESID 119 (E): N 121.029 121.029 120.872 0.157 RESID 119 (E): HA 4.026 4.026 4.017 0.009 RESID 119 (E): C 178.564 178.564 178.985 -0.421 RESID 119 (E): CA 59.426 59.426 59.216 0.210 RESID 119 (E): CB 29.646 29.646 29.525 0.121 RESID 119 (E): H 8.120 8.120 7.480 0.640 RESID 120 (I): N 117.654 117.654 119.610 -1.956 RESID 120 (I): HA 3.734 3.734 3.848 -0.114 RESID 120 (I): C 178.279 178.279 178.361 -0.082 RESID 120 (I): CA 62.756 62.756 65.248 -2.492 RESID 120 (I): CB 35.645 35.645 38.071 -2.426 RESID 120 (I): H 8.077 8.077 7.765 0.312 RESID 121 (T): N 112.585 112.585 114.457 -1.872 RESID 121 (T): HA 3.753 3.753 3.972 -0.219 RESID 121 (T): C 177.258 177.258 176.943 0.315 RESID 121 (T): CA 67.090 67.090 66.798 0.292 RESID 121 (T): CB 68.254 68.254 68.176 0.078 RESID 121 (T): H 8.640 8.640 8.384 0.256 RESID 122 (Q): N 123.063 123.063 120.546 2.517 RESID 122 (Q): HA 4.091 4.091 4.162 -0.071 RESID 122 (Q): C 179.014 179.014 178.562 0.452 RESID 122 (Q): CA 59.192 59.192 58.350 0.842 RESID 122 (Q): CB 28.020 28.020 28.130 -0.110 RESID 122 (Q): H 8.111 8.111 7.752 0.359 RESID 123 (L): N 120.494 120.494 120.900 -0.406 RESID 123 (L): HA 3.841 3.841 4.029 -0.188 RESID 123 (L): C 178.354 178.354 179.112 -0.758 RESID 123 (L): CA 58.005 58.005 58.068 -0.063 RESID 123 (L): CB 42.580 42.580 41.563 1.016 RESID 123 (L): H 8.131 8.131 7.781 0.350 RESID 124 (V): N 118.543 118.543 121.284 -2.741 RESID 124 (V): HA 3.560 3.560 3.829 -0.269 RESID 124 (V): C 177.453 177.453 178.489 -1.036 RESID 124 (V): CA 67.297 67.297 66.996 0.301 RESID 124 (V): CB 31.526 31.526 31.316 0.210 RESID 124 (V): H 8.732 8.732 8.782 -0.050 RESID 125 (S): N 112.449 112.449 115.040 -2.591 RESID 125 (S): HA 4.044 4.044 4.073 -0.029 RESID 125 (S): C 175.937 175.937 176.749 -0.812 RESID 125 (S): CA 62.356 62.356 62.234 0.121 RESID 125 (S): CB 62.890 62.890 62.994 -0.104 RESID 125 (S): H 7.863 7.863 7.892 -0.029 RESID 126 (M): N 120.797 120.797 121.262 -0.465 RESID 126 (M): HA 4.051 4.051 4.042 0.009 RESID 126 (M): C 179.254 179.254 178.129 1.125 RESID 126 (M): CA 58.939 58.939 58.776 0.163 RESID 126 (M): CB 32.625 32.625 32.590 0.035 RESID 126 (M): H 8.033 8.033 8.021 0.012 RESID 127 (F): N 118.244 118.244 117.463 0.781 RESID 127 (F): HA 4.398 4.398 4.295 0.103 RESID 127 (F): C 178.128 178.128 177.042 1.086 RESID 127 (F): CA 59.991 59.991 60.351 -0.360 RESID 127 (F): CB 38.584 38.584 38.487 0.097 RESID 127 (F): H 8.753 8.753 8.387 0.366 RESID 128 (A): N 120.518 120.518 121.902 -1.384 RESID 128 (A): HA 4.152 4.152 4.276 -0.124 RESID 128 (A): C 178.789 178.789 180.315 -1.526 RESID 128 (A): CA 54.570 54.570 54.645 -0.075 RESID 128 (A): CB 19.373 19.373 18.575 0.798 RESID 128 (A): H 8.681 8.681 8.452 0.229 RESID 129 (Q): N 115.315 115.315 117.498 -2.183 RESID 129 (Q): HA 4.197 4.197 4.108 0.089 RESID 129 (Q): C 177.258 177.258 177.490 -0.232 RESID 129 (Q): CA 57.519 57.519 58.081 -0.562 RESID 129 (Q): CB 29.271 29.271 28.355 0.916 RESID 129 (Q): H 7.835 7.835 7.878 -0.043 RESID 130 (A): N 121.556 121.556 119.507 2.049 RESID 130 (A): HA 4.285 4.285 4.417 -0.132 RESID 130 (A): C 178.564 178.564 178.304 0.260 RESID 130 (A): CA 53.823 53.823 52.653 1.170 RESID 130 (A): CB 19.058 19.058 18.585 0.473 RESID 130 (A): H 7.758 7.758 7.506 0.252 RESID 131 (G): N 105.780 105.780 106.116 -0.336 RESID 131 (G): C 173.970 173.970 175.216 -1.246 RESID 131 (G): CA 45.702 45.702 45.818 -0.116 RESID 131 (G): H 8.222 8.222 7.956 0.266 RESID 132 (M): N 118.358 118.358 119.300 -0.942 RESID 132 (M): HA 4.540 4.540 4.412 0.128 RESID 132 (M): C 175.952 175.952 177.024 -1.072 RESID 132 (M): CA 55.611 55.611 57.299 -1.688 RESID 132 (M): CB 33.473 33.473 33.621 -0.148 RESID 132 (M): H 7.763 7.763 7.392 0.371 RESID 133 (N): N 119.002 119.002 118.708 0.294 RESID 133 (N): HA 4.725 4.725 4.767 -0.042 RESID 133 (N): C 174.646 174.646 174.731 -0.085 RESID 133 (N): CA 53.512 53.512 53.102 0.410 RESID 133 (N): CB 39.301 39.301 40.289 -0.988 RESID 133 (N): H 8.289 8.289 7.669 0.620 RESID 134 (D): N 120.907 120.907 125.750 -4.843 RESID 134 (D): HA 4.659 4.659 4.604 0.055 RESID 134 (D): C 176.162 176.162 175.502 0.660 RESID 134 (D): CA 54.379 54.379 55.711 -1.331 RESID 134 (D): CB 41.291 41.291 39.351 1.940 RESID 134 (D): H 8.364 8.364 8.715 -0.351 RESID 135 (V): N 119.971 119.971 121.511 -1.540 RESID 135 (V): HA 4.214 4.214 4.233 -0.019 RESID 135 (V): C 176.162 176.162 175.357 0.805 RESID 135 (V): CA 62.157 62.157 61.063 1.094 RESID 135 (V): CB 32.644 32.644 33.100 -0.456 RESID 135 (V): H 8.118 8.118 7.841 0.277 RESID 136 (S): N 119.918 119.918 118.376 1.542 RESID 136 (S): HA 4.462 4.462 4.622 -0.160 RESID 136 (S): C 173.325 173.325 173.986 -0.661 RESID 136 (S): CA 58.342 58.342 57.870 0.472 RESID 136 (S): CB 64.041 64.041 62.104 1.937 RESID 136 (S): H 8.410 8.410 8.251 0.159 N HA C CA CB H RESID 4 (N): 1.967 -0.047 3.515 -0.020 2.454 0.038 RESID 6 (H): ----- 0.124 ----- 1.107 3.119 ----- RESID 7 (T): -1.771 -0.127 1.102 0.986 -0.292 0.251 RESID 8 (T): -5.774 -0.236 -0.968 -0.697 -0.570 -0.085 RESID 9 (P): ----- 0.025 ----- -0.585 0.041 ----- RESID 10 (W): -1.457 0.359 -0.666 -1.246 2.510 -0.221 RESID 11 (T): -7.161 -0.323 -0.343 -0.008 0.182 -0.306 RESID 12 (N): -0.605 0.139 -0.873 0.643 0.470 -0.431 RESID 13 (P): ----- -0.178 ----- 0.270 0.286 ----- RESID 14 (G): 2.112 ----- -0.001 0.385 ----- -0.756 RESID 15 (L): 0.781 0.173 0.070 0.086 0.421 0.523 RESID 16 (A): 0.163 0.068 -0.414 1.024 1.178 0.235 RESID 17 (E): -1.603 -0.029 -1.234 -0.368 0.372 -0.109 RESID 18 (N): 0.790 -0.018 0.697 0.018 -0.630 0.169 RESID 19 (F): -1.820 -0.276 -0.568 -0.193 0.412 0.978 RESID 20 (M): 0.662 0.273 0.350 -0.725 0.106 -0.015 RESID 21 (N): -0.342 0.162 0.666 -0.973 -0.586 0.430 RESID 22 (S): 0.095 0.033 1.934 0.200 -0.114 -0.354 RESID 23 (F): 0.336 -0.090 -1.118 -0.680 -0.206 0.544 RESID 24 (M): 0.412 0.274 1.264 -2.095 -1.208 -0.256 RESID 25 (Q): 1.507 -0.003 1.261 -0.058 0.130 -0.109 RESID 26 (G): 0.147 ----- -0.655 0.609 ----- 0.024 RESID 27 (L): -0.908 -0.109 -0.538 -0.093 1.387 0.066 RESID 28 (S): -3.623 -0.102 -0.618 0.438 0.238 -0.636 RESID 29 (S): -0.369 0.226 -0.096 -0.988 0.732 -0.169 RESID 30 (M): 0.168 0.086 0.145 2.238 0.505 0.104 RESID 31 (P): ----- 0.192 ----- -0.368 1.388 ----- RESID 32 (G): -3.995 ----- -1.343 0.411 ----- 0.350 RESID 33 (F): -3.439 0.388 0.920 -1.953 1.674 0.364 RESID 34 (T): 1.138 -0.024 0.304 0.190 -1.338 0.585 RESID 35 (A): -4.458 0.039 1.570 0.587 -0.335 0.081 RESID 36 (S): -0.581 0.100 0.207 -0.174 -0.337 0.269 RESID 37 (Q): 0.674 0.044 0.332 0.135 0.519 0.043 RESID 38 (L): -1.336 0.002 0.990 0.101 -0.527 0.122 RESID 39 (D): 2.139 0.213 1.064 -0.339 -0.618 -0.497 RESID 40 (D): 2.368 0.111 1.099 0.453 -0.570 0.238 RESID 41 (M): 1.323 0.100 -0.512 -1.384 -1.356 0.764 RESID 42 (S): 1.530 0.111 0.581 0.245 -0.289 -0.030 RESID 43 (T): -0.264 0.012 0.294 -0.079 -0.339 0.223 RESID 44 (I): 1.941 0.109 0.778 1.679 1.430 -0.520 RESID 45 (A): 2.160 0.172 -0.302 0.636 0.571 0.366 RESID 46 (Q): -0.761 0.018 0.548 0.777 0.409 -0.001 RESID 47 (S): -0.319 0.112 1.163 -0.089 0.147 0.694 RESID 48 (M): 0.143 0.071 0.321 -1.488 -1.243 0.785 RESID 49 (V): -0.475 -0.248 -0.542 1.428 0.908 -0.090 RESID 50 (Q): -0.475 0.085 0.546 0.233 0.230 -0.490 RESID 51 (S): 0.904 0.021 -0.327 0.649 0.171 0.703 RESID 52 (I): 0.268 0.019 1.171 -0.788 0.447 -0.175 RESID 53 (Q): 0.592 -0.015 0.053 0.757 -0.063 0.334 RESID 54 (S): -0.524 0.106 0.004 0.063 0.226 0.564 RESID 55 (L): -0.445 0.052 0.616 -0.348 0.624 -0.183 RESID 56 (A): 3.514 -0.040 2.999 0.851 -0.557 -0.382 RESID 57 (A): -0.195 -0.056 0.149 0.930 -1.369 0.481 RESID 58 (Q): -3.116 0.018 0.005 -0.197 0.020 -0.719 RESID 59 (G): 0.584 ----- 0.413 0.959 ----- -0.212 RESID 60 (R): 0.317 0.066 -0.147 0.734 0.723 0.320 RESID 61 (T): -1.461 0.468 -0.519 0.173 0.824 -0.028 RESID 62 (S): -2.474 0.063 -0.864 -0.168 0.369 -0.056 RESID 63 (P): ----- 0.024 ----- 0.410 0.286 ----- RESID 64 (N): ----- 0.112 ----- 0.069 -0.308 ----- RESID 65 (K): 0.484 0.135 0.013 -0.613 0.625 -0.255 RESID 66 (L): -0.874 -0.264 -0.681 0.717 0.858 0.217 RESID 67 (Q): -0.671 0.100 0.499 -0.334 -0.681 0.063 RESID 68 (A): 0.311 0.015 0.586 0.462 -0.313 -0.089 RESID 69 (L): 0.424 0.129 0.140 0.278 0.028 -0.773 RESID 70 (N): 1.464 0.055 0.292 0.407 0.156 0.118 RESID 71 (M): -0.869 0.050 -0.639 -0.078 -0.097 0.255 RESID 72 (R): 2.402 -0.068 -0.093 -0.349 0.088 0.519 RESID 73 (F): 0.081 0.262 0.195 -1.100 0.731 -0.056 RESID 74 (A): -1.266 -0.041 -0.199 0.204 2.001 0.449 RESID 75 (S): 0.437 -0.565 ----- 0.847 -0.929 0.779 RESID 76 (S): -0.011 0.038 ----- 1.102 0.040 -0.020 RESID 77 (M): -1.186 -0.104 0.365 1.166 2.539 0.449 RESID 78 (A): -1.445 -0.100 -1.348 -0.037 2.568 0.759 RESID 79 (E): -1.046 -0.096 -0.046 0.076 0.268 0.018 RESID 80 (I): -1.606 0.056 0.291 -1.129 0.158 -0.051 RESID 81 (A): -0.565 -0.288 -1.235 0.374 -0.574 -0.164 RESID 82 (A): -2.845 0.184 -0.009 -0.705 0.405 -0.039 RESID 83 (S): -2.725 -0.139 0.647 0.796 1.694 -0.129 RESID 84 (E): 1.173 0.264 0.234 -0.600 0.511 0.435 RESID 85 (E): 1.929 0.222 0.308 -0.434 2.235 0.287 RESID 86 (G): -1.739 ----- 1.520 0.833 ----- 0.232 RESID 87 (G): -1.844 ----- 1.087 0.271 ----- 0.511 RESID 88 (G): 0.196 ----- -0.497 1.300 ----- -0.305 RESID 89 (S): 0.718 0.050 -1.199 -1.103 1.209 -0.044 RESID 90 (L): 1.473 0.050 1.195 0.619 -0.284 0.045 RESID 91 (S): 1.696 ----- 1.176 0.113 -0.398 0.119 RESID 92 (T): 3.121 -0.154 -0.233 0.504 -0.242 0.105 RESID 93 (K): -1.433 -0.369 ----- 2.062 1.153 0.254 RESID 94 (T): -3.293 -0.129 0.150 0.279 -0.015 0.213 RESID 95 (S): 0.395 0.193 0.899 0.172 -0.063 0.363 RESID 96 (S): 2.580 0.205 ----- 0.392 -0.272 1.069 RESID 97 (I): -0.246 0.100 -0.339 0.828 0.734 0.345 RESID 98 (A): 0.151 -0.015 0.985 0.663 0.166 0.463 RESID 99 (S): 0.448 0.178 0.407 -0.476 0.183 0.666 RESID 100 (A): 0.450 0.147 2.847 0.730 0.076 1.230 RESID 101 (M): -0.703 -0.079 -0.927 1.369 1.380 0.486 RESID 102 (S): 1.721 0.092 -0.332 1.420 -0.484 0.042 RESID 103 (N): -2.104 -0.093 -0.390 0.988 0.087 0.371 RESID 104 (A): -0.048 0.325 2.242 0.007 0.487 -0.022 RESID 105 (F): -0.146 -0.230 1.220 3.424 0.228 0.955 RESID 106 (L): 2.503 -0.334 -0.480 0.802 -0.181 0.527 RESID 107 (Q): -2.723 0.019 -0.977 -0.714 0.959 -0.092 RESID 108 (T): -2.652 0.088 0.014 -1.662 0.778 -0.017 RESID 109 (T): 0.040 0.105 0.574 0.415 0.940 0.849 RESID 110 (G): -0.968 ----- -0.854 -0.120 ----- -0.045 RESID 111 (V): -0.076 -0.127 -0.313 0.131 -0.182 0.213 RESID 112 (V): 2.193 -0.562 0.417 4.649 -2.591 0.635 RESID 113 (N): ----- -0.038 ----- -2.153 -0.940 ----- RESID 114 (Q): -4.306 -0.361 -0.197 -0.916 -0.448 0.209 RESID 115 (P): ----- 0.089 ----- 0.357 -0.142 ----- RESID 116 (F): -0.027 -0.572 -1.417 0.044 -0.294 -1.139 RESID 117 (I): -0.634 -0.262 0.709 0.499 0.514 -0.216 RESID 118 (N): 0.040 -0.259 -0.909 -0.377 -0.371 0.415 RESID 119 (E): 0.157 0.009 -0.421 0.210 0.121 0.640 RESID 120 (I): -1.956 -0.114 -0.082 -2.492 -2.426 0.312 RESID 121 (T): -1.872 -0.219 0.315 0.292 0.078 0.256 RESID 122 (Q): 2.517 -0.071 0.452 0.842 -0.110 0.359 RESID 123 (L): -0.406 -0.188 -0.758 -0.063 1.016 0.350 RESID 124 (V): -2.741 -0.269 -1.036 0.301 0.210 -0.050 RESID 125 (S): -2.591 -0.029 -0.812 0.121 -0.104 -0.029 RESID 126 (M): -0.465 0.009 1.125 0.163 0.035 0.012 RESID 127 (F): 0.781 0.103 1.086 -0.360 0.097 0.366 RESID 128 (A): -1.384 -0.124 -1.526 -0.075 0.798 0.229 RESID 129 (Q): -2.183 0.089 -0.232 -0.562 0.916 -0.043 RESID 130 (A): 2.049 -0.132 0.260 1.170 0.473 0.252 RESID 131 (G): -0.336 ----- -1.246 -0.116 ----- 0.266 RESID 132 (M): -0.942 0.128 -1.072 -1.688 -0.148 0.371 RESID 133 (N): 0.294 -0.042 -0.085 0.410 -0.988 0.620 RESID 134 (D): -4.843 0.055 0.660 -1.331 1.940 -0.351 RESID 135 (V): -1.540 -0.019 0.805 1.094 -0.456 0.277 RESID 136 (S): 1.542 -0.160 -0.661 0.472 1.937 0.159 DATA CS_STAT_INFO N RMS: 1.874 ppm Count: 124 Average Difference: 0.375 +/- 1.844 ppm DATA CS_STAT_INFO HA RMS: 0.216 ppm Count: 140 Average Difference: -0.006 +/- 0.217 ppm DATA CS_STAT_INFO C RMS: 0.923 ppm Count: 120 Average Difference: -0.141 +/- 0.916 ppm DATA CS_STAT_INFO CA RMS: 0.964 ppm Count: 133 Average Difference: -0.150 +/- 0.956 ppm DATA CS_STAT_INFO CB RMS: 0.956 ppm Count: 123 Average Difference: -0.247 +/- 0.927 ppm DATA CS_STAT_INFO HN RMS: 0.423 ppm Count: 124 Average Difference: -0.153 +/- 0.395 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 3 (G): CA 45.200 45.200 44.832 0.368 RESID 4 (N): N 124.083 124.083 119.211 4.872 RESID 4 (N): HA 4.530 4.530 4.584 -0.054 RESID 4 (N): C 179.449 179.449 176.840 2.609 RESID 4 (N): CA 54.803 54.803 54.518 0.285 RESID 4 (N): CB 41.106 41.106 38.730 2.376 RESID 4 (N): H 7.981 7.981 8.635 -0.654 RESID 6 (H): HA 4.693 4.693 4.746 -0.053 RESID 6 (H): CA 56.115 56.115 55.115 1.000 RESID 6 (H): CB 31.011 31.011 29.788 1.223 RESID 7 (T): N 115.238 115.238 118.821 -3.583 RESID 7 (T): HA 4.318 4.318 4.333 -0.015 RESID 7 (T): C 173.970 173.970 173.898 0.072 RESID 7 (T): CA 62.099 62.099 63.442 -1.343 RESID 7 (T): CB 69.779 69.779 68.058 1.721 RESID 7 (T): H 8.120 8.120 8.235 -0.115 RESID 8 (T): N 115.713 115.713 122.511 -6.798 RESID 8 (T): HA 4.146 4.146 4.379 -0.233 RESID 8 (T): C 172.664 172.664 173.107 -0.443 RESID 8 (T): CA 58.349 58.349 59.500 -1.151 RESID 8 (T): CB 69.219 69.219 70.716 -1.497 RESID 8 (T): H 7.977 7.977 7.850 0.127 RESID 9 (P): HA 3.939 3.939 4.165 -0.226 RESID 9 (P): CA 62.965 62.965 64.028 -1.062 RESID 9 (P): CB 30.610 30.610 30.797 -0.187 RESID 10 (W): N 111.487 111.487 114.628 -3.141 RESID 10 (W): HA 4.899 4.899 4.659 0.240 RESID 10 (W): C 175.817 175.817 176.795 -0.978 RESID 10 (W): CA 54.292 54.292 55.432 -1.140 RESID 10 (W): CB 31.219 31.219 28.889 2.330 RESID 10 (W): H 6.681 6.681 7.127 -0.446 RESID 11 (T): N 106.120 106.120 115.186 -9.066 RESID 11 (T): HA 3.905 3.905 4.085 -0.180 RESID 11 (T): C 173.970 173.970 173.976 -0.006 RESID 11 (T): CA 63.937 63.937 65.061 -1.124 RESID 11 (T): CB 69.242 69.242 68.983 0.259 RESID 11 (T): H 7.189 7.189 7.640 -0.451 RESID 12 (N): N 116.403 116.403 115.507 0.896 RESID 12 (N): HA 5.115 5.115 5.159 -0.044 RESID 12 (N): C 172.889 172.889 173.839 -0.950 RESID 12 (N): CA 51.276 51.276 50.672 0.604 RESID 12 (N): CB 40.474 40.474 40.381 0.093 RESID 12 (N): H 7.282 7.282 7.931 -0.649 RESID 13 (P): HA 4.210 4.210 4.347 -0.137 RESID 13 (P): CA 65.516 65.516 66.118 -0.603 RESID 13 (P): CB 32.418 32.418 32.078 0.340 RESID 14 (G): N 108.796 108.796 106.953 1.843 RESID 14 (G): C 175.952 175.952 176.659 -0.707 RESID 14 (G): CA 47.073 47.073 46.533 0.540 RESID 14 (G): H 8.363 8.363 8.463 -0.100 RESID 15 (L): N 124.473 124.473 123.770 0.703 RESID 15 (L): HA 4.335 4.335 4.171 0.164 RESID 15 (L): C 178.564 178.564 178.873 -0.309 RESID 15 (L): CA 57.402 57.402 57.517 -0.115 RESID 15 (L): CB 41.600 41.600 41.233 0.367 RESID 15 (L): H 7.890 7.890 7.769 0.121 RESID 16 (A): N 121.371 121.371 121.447 -0.076 RESID 16 (A): HA 4.000 4.000 4.116 -0.116 RESID 16 (A): C 179.104 179.104 179.853 -0.749 RESID 16 (A): CA 56.360 56.360 55.330 1.030 RESID 16 (A): CB 19.351 19.351 18.343 1.008 RESID 16 (A): H 8.429 8.429 8.295 0.134 RESID 17 (E): N 117.199 117.199 119.353 -2.154 RESID 17 (E): HA 3.964 3.964 3.952 0.012 RESID 17 (E): C 177.993 177.993 178.911 -0.918 RESID 17 (E): CA 59.543 59.543 59.884 -0.341 RESID 17 (E): CB 29.932 29.932 29.720 0.212 RESID 17 (E): H 8.030 8.030 8.349 -0.319 RESID 18 (N): N 118.433 118.433 118.107 0.326 RESID 18 (N): HA 4.546 4.546 4.521 0.025 RESID 18 (N): C 178.347 178.347 177.746 0.601 RESID 18 (N): CA 56.226 56.226 56.444 -0.218 RESID 18 (N): CB 38.124 38.124 38.632 -0.508 RESID 18 (N): H 8.075 8.075 8.025 0.050 RESID 19 (F): N 122.078 122.078 123.878 -1.800 RESID 19 (F): HA 3.881 3.881 4.279 -0.398 RESID 19 (F): C 176.837 176.837 177.403 -0.566 RESID 19 (F): CA 62.230 62.230 61.968 0.262 RESID 19 (F): CB 39.450 39.450 39.336 0.114 RESID 19 (F): H 9.623 9.623 8.863 0.760 RESID 20 (M): N 118.264 118.264 117.115 1.149 RESID 20 (M): HA 4.424 4.424 4.085 0.339 RESID 20 (M): C 178.924 178.924 178.533 0.391 RESID 20 (M): CA 57.480 57.480 57.236 0.244 RESID 20 (M): CB 31.929 31.929 31.247 0.682 RESID 20 (M): H 8.865 8.865 8.658 0.207 RESID 21 (N): N 118.455 118.455 119.299 -0.844 RESID 21 (N): HA 4.542 4.542 4.385 0.157 RESID 21 (N): C 178.249 178.249 177.589 0.660 RESID 21 (N): CA 56.305 56.305 57.438 -1.133 RESID 21 (N): CB 37.916 37.916 38.347 -0.431 RESID 21 (N): H 8.453 8.453 8.474 -0.021 RESID 22 (S): N 116.036 116.036 115.734 0.302 RESID 22 (S): HA 4.196 4.196 4.232 -0.036 RESID 22 (S): C 178.143 178.143 176.651 1.492 RESID 22 (S): CA 62.256 62.256 60.966 1.290 RESID 22 (S): CB 62.870 62.870 62.811 0.059 RESID 22 (S): H 7.959 7.959 8.282 -0.323 RESID 23 (F): N 124.987 124.987 124.760 0.227 RESID 23 (F): HA 4.005 4.005 4.166 -0.161 RESID 23 (F): C 175.652 175.652 177.292 -1.640 RESID 23 (F): CA 60.525 60.525 61.197 -0.672 RESID 23 (F): CB 38.899 38.899 38.836 0.063 RESID 23 (F): H 9.045 9.045 8.361 0.684 RESID 24 (M): N 117.260 117.260 117.096 0.164 RESID 24 (M): HA 4.040 4.040 3.834 0.206 RESID 24 (M): C 179.797 179.797 178.713 1.084 RESID 24 (M): CA 56.047 56.047 58.361 -2.314 RESID 24 (M): CB 30.308 30.308 31.539 -1.231 RESID 24 (M): H 8.302 8.302 8.489 -0.187 RESID 25 (Q): N 120.167 120.167 118.632 1.535 RESID 25 (Q): HA 3.985 3.985 4.040 -0.055 RESID 25 (Q): C 179.870 179.870 178.279 1.591 RESID 25 (Q): CA 59.136 59.136 58.839 0.297 RESID 25 (Q): CB 28.234 28.234 28.255 -0.021 RESID 25 (Q): H 8.038 8.038 8.478 -0.440 RESID 26 (G): N 107.636 107.636 104.966 2.670 RESID 26 (G): C 176.387 176.387 176.523 -0.136 RESID 26 (G): CA 46.911 46.911 45.639 1.272 RESID 26 (G): H 8.095 8.095 7.963 0.132 RESID 27 (L): N 122.877 122.877 123.322 -0.445 RESID 27 (L): HA 3.783 3.783 4.012 -0.229 RESID 27 (L): C 178.564 178.564 178.385 0.179 RESID 27 (L): CA 57.262 57.262 56.780 0.482 RESID 27 (L): CB 42.076 42.076 41.673 0.403 RESID 27 (L): H 8.369 8.369 7.982 0.387 RESID 28 (S): N 109.474 109.474 114.804 -5.330 RESID 28 (S): HA 4.138 4.138 4.328 -0.190 RESID 28 (S): C 174.421 174.421 175.021 -0.600 RESID 28 (S): CA 61.153 61.153 60.480 0.673 RESID 28 (S): CB 63.320 63.320 62.657 0.662 RESID 28 (S): H 7.527 7.527 8.358 -0.831 RESID 29 (S): N 114.550 114.550 115.674 -1.124 RESID 29 (S): HA 4.734 4.734 4.623 0.111 RESID 29 (S): C 173.970 173.970 173.476 0.494 RESID 29 (S): CA 57.927 57.927 58.217 -0.290 RESID 29 (S): CB 64.500 64.500 64.093 0.407 RESID 29 (S): H 7.449 7.449 7.662 -0.213 RESID 30 (M): N 122.420 122.420 122.430 -0.010 RESID 30 (M): HA 4.952 4.952 4.890 0.062 RESID 30 (M): C 174.195 174.195 174.208 -0.013 RESID 30 (M): CA 53.638 53.638 51.485 2.153 RESID 30 (M): CB 32.305 32.305 31.771 0.534 RESID 30 (M): H 7.674 7.674 7.744 -0.070 RESID 31 (P): HA 4.669 4.669 4.661 0.008 RESID 31 (P): CA 62.880 62.880 62.823 0.057 RESID 31 (P): CB 32.742 32.742 32.848 -0.106 RESID 32 (G): N 106.222 106.222 107.229 -1.007 RESID 32 (G): C 172.454 172.454 173.470 -1.016 RESID 32 (G): CA 45.608 45.608 44.780 0.828 RESID 32 (G): H 8.415 8.415 8.682 -0.267 RESID 33 (F): N 116.404 116.404 117.612 -1.208 RESID 33 (F): HA 5.167 5.167 4.866 0.301 RESID 33 (F): C 176.387 176.387 174.630 1.757 RESID 33 (F): CA 56.750 56.750 57.285 -0.535 RESID 33 (F): CB 42.080 42.080 42.187 -0.106 RESID 33 (F): H 7.871 7.871 7.496 0.375 RESID 34 (T): N 113.684 113.684 112.735 0.949 RESID 34 (T): HA 4.545 4.545 4.642 -0.097 RESID 34 (T): C 175.066 175.066 174.528 0.538 RESID 34 (T): CA 60.339 60.339 59.684 0.655 RESID 34 (T): CB 70.381 70.381 70.744 -0.363 RESID 34 (T): H 8.899 8.899 8.113 0.786 RESID 35 (A): N 122.927 122.927 124.983 -2.056 RESID 35 (A): HA 4.092 4.092 4.127 -0.035 RESID 35 (A): C 180.755 180.755 179.635 1.120 RESID 35 (A): CA 55.827 55.827 55.565 0.262 RESID 35 (A): CB 18.098 18.098 18.633 -0.535 RESID 35 (A): H 8.864 8.864 8.717 0.147 RESID 36 (S): N 112.708 112.708 113.346 -0.638 RESID 36 (S): HA 4.276 4.276 4.260 0.016 RESID 36 (S): C 177.033 177.033 176.482 0.551 RESID 36 (S): CA 61.403 61.403 61.339 0.064 RESID 36 (S): CB 62.371 62.371 62.518 -0.147 RESID 36 (S): H 8.389 8.389 8.363 0.026 RESID 37 (Q): N 121.595 121.595 120.395 1.200 RESID 37 (Q): HA 4.272 4.272 4.193 0.079 RESID 37 (Q): C 179.149 179.149 178.748 0.401 RESID 37 (Q): CA 58.638 58.638 58.950 -0.312 RESID 37 (Q): CB 29.123 29.123 28.456 0.667 RESID 37 (Q): H 7.621 7.621 8.580 -0.959 RESID 38 (L): N 119.852 119.852 120.506 -0.654 RESID 38 (L): HA 3.838 3.838 3.844 -0.006 RESID 38 (L): C 179.675 179.675 178.775 0.900 RESID 38 (L): CA 57.929 57.929 57.734 0.195 RESID 38 (L): CB 40.918 40.918 41.587 -0.669 RESID 38 (L): H 8.341 8.341 8.608 -0.267 RESID 39 (D): N 122.065 122.065 120.131 1.934 RESID 39 (D): HA 4.439 4.439 4.264 0.175 RESID 39 (D): C 179.224 179.224 178.181 1.043 RESID 39 (D): CA 57.710 57.710 58.041 -0.331 RESID 39 (D): CB 40.245 40.245 40.819 -0.574 RESID 39 (D): H 7.955 7.955 8.318 -0.363 RESID 40 (D): N 121.957 121.957 119.681 2.276 RESID 40 (D): HA 4.483 4.483 4.360 0.123 RESID 40 (D): C 179.600 179.600 178.502 1.098 RESID 40 (D): CA 57.745 57.745 57.767 -0.022 RESID 40 (D): CB 40.190 40.190 40.940 -0.750 RESID 40 (D): H 8.022 8.022 8.467 -0.445 RESID 41 (M): N 121.160 121.160 119.467 1.693 RESID 41 (M): HA 4.204 4.204 4.177 0.027 RESID 41 (M): C 177.693 177.693 178.164 -0.471 RESID 41 (M): CA 57.634 57.634 58.736 -1.102 RESID 41 (M): CB 31.422 31.422 32.794 -1.372 RESID 41 (M): H 8.668 8.668 7.749 0.919 RESID 42 (S): N 116.421 116.421 115.763 0.658 RESID 42 (S): HA 4.304 4.304 4.213 0.091 RESID 42 (S): C 177.483 177.483 176.988 0.495 RESID 42 (S): CA 62.075 62.075 62.191 -0.116 RESID 42 (S): CB 62.765 62.765 62.951 -0.186 RESID 42 (S): H 8.375 8.375 8.316 0.059 RESID 43 (T): N 118.797 118.797 118.868 -0.071 RESID 43 (T): HA 4.042 4.042 4.065 -0.023 RESID 43 (T): C 177.258 177.258 177.001 0.257 RESID 43 (T): CA 66.584 66.584 66.696 -0.112 RESID 43 (T): CB 68.490 68.490 68.772 -0.282 RESID 43 (T): H 7.928 7.928 7.862 0.066 RESID 44 (I): N 122.960 122.960 122.133 0.827 RESID 44 (I): HA 3.930 3.930 3.926 0.004 RESID 44 (I): C 178.564 178.564 178.042 0.522 RESID 44 (I): CA 64.483 64.483 62.214 2.269 RESID 44 (I): CB 38.015 38.015 36.349 1.666 RESID 44 (I): H 7.863 7.863 8.018 -0.155 RESID 45 (A): N 124.792 124.792 122.845 1.947 RESID 45 (A): HA 4.122 4.122 4.083 0.039 RESID 45 (A): C 179.404 179.404 179.833 -0.429 RESID 45 (A): CA 56.009 56.009 55.252 0.757 RESID 45 (A): CB 18.908 18.908 18.526 0.382 RESID 45 (A): H 8.853 8.853 8.541 0.312 RESID 46 (Q): N 116.307 116.307 117.849 -1.542 RESID 46 (Q): HA 4.068 4.068 4.100 -0.032 RESID 46 (Q): C 179.014 179.014 178.678 0.336 RESID 46 (Q): CA 58.903 58.903 57.854 1.049 RESID 46 (Q): CB 28.250 28.250 27.802 0.448 RESID 46 (Q): H 8.238 8.238 8.248 -0.010 RESID 47 (S): N 115.959 115.959 116.924 -0.965 RESID 47 (S): HA 4.261 4.261 4.233 0.028 RESID 47 (S): C 177.483 177.483 176.682 0.801 RESID 47 (S): CA 61.526 61.526 61.787 -0.261 RESID 47 (S): CB 62.842 62.842 62.659 0.183 RESID 47 (S): H 8.223 8.223 7.809 0.414 RESID 48 (M): N 121.963 121.963 120.914 1.049 RESID 48 (M): HA 4.110 4.110 4.070 0.040 RESID 48 (M): C 177.798 177.798 178.024 -0.226 RESID 48 (M): CA 57.531 57.531 57.945 -0.414 RESID 48 (M): CB 31.169 31.169 31.721 -0.552 RESID 48 (M): H 8.245 8.245 7.814 0.431 RESID 49 (V): N 119.045 119.045 119.917 -0.872 RESID 49 (V): HA 3.300 3.300 3.554 -0.254 RESID 49 (V): C 177.910 177.910 178.437 -0.527 RESID 49 (V): CA 67.811 67.811 66.674 1.137 RESID 49 (V): CB 31.370 31.370 30.601 0.770 RESID 49 (V): H 7.809 7.809 8.051 -0.242 RESID 50 (Q): N 118.357 118.357 118.301 0.056 RESID 50 (Q): HA 4.091 4.091 3.915 0.176 RESID 50 (Q): C 179.449 179.449 178.622 0.827 RESID 50 (Q): CA 59.056 59.056 58.750 0.306 RESID 50 (Q): CB 28.020 28.020 27.724 0.296 RESID 50 (Q): H 8.225 8.225 8.694 -0.469 RESID 51 (S): N 117.253 117.253 115.676 1.577 RESID 51 (S): HA 4.235 4.235 4.169 0.066 RESID 51 (S): C 176.374 176.374 176.695 -0.321 RESID 51 (S): CA 62.752 62.752 61.780 0.972 RESID 51 (S): CB 62.963 62.963 62.721 0.242 RESID 51 (S): H 8.328 8.328 7.675 0.653 RESID 52 (I): N 123.114 123.114 122.219 0.895 RESID 52 (I): HA 3.599 3.599 3.585 0.014 RESID 52 (I): C 178.684 178.684 177.693 0.991 RESID 52 (I): CA 64.736 64.736 65.271 -0.535 RESID 52 (I): CB 37.838 37.838 37.552 0.286 RESID 52 (I): H 8.147 8.147 7.840 0.307 RESID 53 (Q): N 120.011 120.011 119.069 0.942 RESID 53 (Q): HA 3.946 3.946 4.020 -0.074 RESID 53 (Q): C 179.014 179.014 177.904 1.110 RESID 53 (Q): CA 59.501 59.501 58.617 0.884 RESID 53 (Q): CB 27.901 27.901 28.069 -0.168 RESID 53 (Q): H 8.583 8.583 8.701 -0.118 RESID 54 (S): N 115.479 115.479 114.662 0.817 RESID 54 (S): HA 4.302 4.302 4.373 -0.071 RESID 54 (S): C 176.822 176.822 176.270 0.552 RESID 54 (S): CA 61.492 61.492 61.503 -0.011 RESID 54 (S): CB 62.880 62.880 63.587 -0.707 RESID 54 (S): H 8.271 8.271 7.569 0.702 RESID 55 (L): N 121.519 121.519 122.229 -0.710 RESID 55 (L): HA 4.068 4.068 3.968 0.100 RESID 55 (L): C 179.434 179.434 178.531 0.903 RESID 55 (L): CA 57.793 57.793 58.267 -0.474 RESID 55 (L): CB 42.245 42.245 41.574 0.671 RESID 55 (L): H 7.974 7.974 8.510 -0.536 RESID 56 (A): N 121.040 121.040 118.571 2.469 RESID 56 (A): HA 4.228 4.228 4.270 -0.042 RESID 56 (A): C 180.530 180.530 177.919 2.611 RESID 56 (A): CA 54.331 54.331 53.644 0.687 RESID 56 (A): CB 18.075 18.075 18.714 -0.639 RESID 56 (A): H 8.032 8.032 8.087 -0.055 RESID 57 (A): N 121.325 121.325 120.142 1.183 RESID 57 (A): HA 4.219 4.219 4.365 -0.146 RESID 57 (A): C 179.344 179.344 179.065 0.279 RESID 57 (A): CA 54.446 54.446 53.581 0.865 RESID 57 (A): CB 18.470 18.470 19.640 -1.170 RESID 57 (A): H 8.030 8.030 7.638 0.392 RESID 58 (Q): N 114.257 114.257 117.350 -3.093 RESID 58 (Q): HA 4.356 4.356 4.359 -0.003 RESID 58 (Q): C 176.612 176.612 176.459 0.153 RESID 58 (Q): CA 55.957 55.957 55.574 0.383 RESID 58 (Q): CB 29.767 29.767 29.308 0.459 RESID 58 (Q): H 7.751 7.751 8.607 -0.856 RESID 59 (G): N 108.304 108.304 108.496 -0.192 RESID 59 (G): C 174.856 174.856 174.473 0.383 RESID 59 (G): CA 46.197 46.197 45.504 0.693 RESID 59 (G): H 7.910 7.910 7.950 -0.040 RESID 60 (R): N 118.258 118.258 117.715 0.543 RESID 60 (R): HA 4.553 4.553 4.573 -0.020 RESID 60 (R): C 175.847 175.847 176.624 -0.777 RESID 60 (R): CA 55.658 55.658 54.870 0.788 RESID 60 (R): CB 31.714 31.714 30.933 0.780 RESID 60 (R): H 8.108 8.108 8.207 -0.099 RESID 61 (T): N 115.924 115.924 115.508 0.416 RESID 61 (T): HA 4.785 4.785 4.319 0.466 RESID 61 (T): C 173.654 173.654 174.631 -0.977 RESID 61 (T): CA 63.140 63.140 61.823 1.317 RESID 61 (T): CB 68.602 68.602 67.734 0.868 RESID 61 (T): H 7.970 7.970 8.073 -0.103 RESID 62 (S): N 119.666 119.666 119.860 -0.194 RESID 62 (S): HA 4.902 4.902 4.718 0.184 RESID 62 (S): C 173.207 173.207 175.076 -1.869 RESID 62 (S): CA 56.193 56.193 56.597 -0.404 RESID 62 (S): CB 63.781 63.781 63.506 0.275 RESID 62 (S): H 7.788 7.788 8.186 -0.398 RESID 63 (P): HA 4.313 4.313 4.264 0.049 RESID 63 (P): CA 65.746 65.746 65.299 0.447 RESID 63 (P): CB 32.147 32.147 31.825 0.322 RESID 64 (N): HA 4.550 4.550 4.513 0.037 RESID 64 (N): CA 56.202 56.202 56.087 0.115 RESID 64 (N): CB 38.000 38.000 37.455 0.545 RESID 65 (K): N 120.530 120.530 121.057 -0.527 RESID 65 (K): HA 4.197 4.197 4.114 0.083 RESID 65 (K): C 178.999 178.999 178.774 0.225 RESID 65 (K): CA 58.250 58.250 59.186 -0.936 RESID 65 (K): CB 32.498 32.498 32.400 0.098 RESID 65 (K): H 7.770 7.770 7.838 -0.068 RESID 66 (L): N 118.804 118.804 120.400 -1.596 RESID 66 (L): HA 4.070 4.070 4.049 0.021 RESID 66 (L): C 178.928 178.928 179.439 -0.511 RESID 66 (L): CA 57.928 57.928 58.381 -0.453 RESID 66 (L): CB 41.329 41.329 41.471 -0.142 RESID 66 (L): H 7.932 7.932 7.802 0.130 RESID 67 (Q): N 119.307 119.307 118.578 0.729 RESID 67 (Q): HA 4.224 4.224 4.078 0.146 RESID 67 (Q): C 178.789 178.789 178.166 0.623 RESID 67 (Q): CA 58.862 58.862 58.967 -0.105 RESID 67 (Q): CB 28.052 28.052 28.759 -0.707 RESID 67 (Q): H 8.160 8.160 8.450 -0.290 RESID 68 (A): N 122.124 122.124 121.783 0.341 RESID 68 (A): HA 4.190 4.190 4.174 0.016 RESID 68 (A): C 180.320 180.320 179.745 0.575 RESID 68 (A): CA 55.282 55.282 54.727 0.555 RESID 68 (A): CB 18.251 18.251 18.395 -0.144 RESID 68 (A): H 7.844 7.844 7.511 0.333 RESID 69 (L): N 119.481 119.481 118.504 0.977 RESID 69 (L): HA 3.912 3.912 3.821 0.091 RESID 69 (L): C 178.864 178.864 178.799 0.065 RESID 69 (L): CA 57.904 57.904 57.731 0.173 RESID 69 (L): CB 41.052 41.052 41.206 -0.155 RESID 69 (L): H 7.819 7.819 8.546 -0.727 RESID 70 (N): N 119.633 119.633 117.740 1.893 RESID 70 (N): HA 4.553 4.553 4.719 -0.166 RESID 70 (N): C 177.483 177.483 177.608 -0.125 RESID 70 (N): CA 57.125 57.125 56.807 0.318 RESID 70 (N): CB 38.392 38.392 38.503 -0.111 RESID 70 (N): H 8.265 8.265 7.804 0.461 RESID 71 (M): N 118.024 118.024 118.382 -0.358 RESID 71 (M): HA 4.201 4.201 4.274 -0.073 RESID 71 (M): C 178.279 178.279 178.825 -0.546 RESID 71 (M): CA 59.445 59.445 59.306 0.140 RESID 71 (M): CB 32.313 32.313 32.703 -0.390 RESID 71 (M): H 8.098 8.098 7.631 0.467 RESID 72 (R): N 121.985 121.985 119.729 2.256 RESID 72 (R): HA 3.981 3.981 4.119 -0.138 RESID 72 (R): C 179.059 179.059 179.154 -0.095 RESID 72 (R): CA 59.058 59.058 59.231 -0.173 RESID 72 (R): CB 30.120 30.120 30.058 0.062 RESID 72 (R): H 8.292 8.292 7.976 0.316 RESID 73 (F): N 122.085 122.085 122.024 0.061 RESID 73 (F): HA 4.529 4.529 4.229 0.300 RESID 73 (F): C 177.258 177.258 176.981 0.277 RESID 73 (F): CA 59.248 59.248 60.689 -1.441 RESID 73 (F): CB 39.527 39.527 38.843 0.684 RESID 73 (F): H 8.703 8.703 8.826 -0.123 RESID 74 (A): N 119.273 119.273 120.693 -1.420 RESID 74 (A): HA 3.764 3.764 3.772 -0.008 RESID 74 (A): C 179.374 179.374 179.409 -0.035 RESID 74 (A): CA 55.324 55.324 55.072 0.252 RESID 74 (A): CB 20.509 20.509 18.572 1.937 RESID 74 (A): H 8.598 8.598 7.758 0.840 RESID 75 (S): N 113.611 113.611 113.748 -0.137 RESID 75 (S): HA 3.636 3.636 4.174 -0.538 RESID 75 (S): CA 61.936 61.936 61.264 0.672 RESID 75 (S): CB 61.869 61.869 62.569 -0.700 RESID 75 (S): H 8.780 8.780 8.074 0.706 RESID 76 (S): N 119.013 119.013 119.293 -0.280 RESID 76 (S): HA 4.310 4.310 4.609 -0.299 RESID 76 (S): CA 62.536 62.536 61.321 1.215 RESID 76 (S): CB 62.943 62.943 62.980 -0.037 RESID 76 (S): H 8.210 8.210 8.406 -0.196 RESID 77 (M): N 120.105 120.105 121.507 -1.402 RESID 77 (M): HA 4.027 4.027 4.139 -0.112 RESID 77 (M): C 178.354 178.354 178.099 0.255 RESID 77 (M): CA 59.954 59.954 58.903 1.051 RESID 77 (M): CB 34.616 34.616 32.149 2.467 RESID 77 (M): H 8.005 8.005 7.510 0.495 RESID 78 (A): N 121.530 121.530 123.176 -1.646 RESID 78 (A): HA 3.933 3.933 4.028 -0.095 RESID 78 (A): C 178.354 178.354 179.606 -1.252 RESID 78 (A): CA 55.427 55.427 55.500 -0.073 RESID 78 (A): CB 20.344 20.344 17.916 2.428 RESID 78 (A): H 8.550 8.550 8.151 0.399 RESID 79 (E): N 117.137 117.137 118.956 -1.819 RESID 79 (E): HA 3.919 3.919 3.981 -0.062 RESID 79 (E): C 178.894 178.894 179.301 -0.407 RESID 79 (E): CA 59.445 59.445 59.469 -0.024 RESID 79 (E): CB 29.895 29.895 29.591 0.304 RESID 79 (E): H 7.737 7.737 7.895 -0.158 RESID 80 (I): N 118.063 118.063 120.070 -2.007 RESID 80 (I): HA 3.932 3.932 3.762 0.170 RESID 80 (I): C 179.014 179.014 178.629 0.385 RESID 80 (I): CA 63.727 63.727 64.827 -1.100 RESID 80 (I): CB 38.208 38.208 37.996 0.212 RESID 80 (I): H 7.239 7.239 7.307 -0.068 RESID 81 (A): N 121.494 121.494 122.435 -0.941 RESID 81 (A): HA 3.961 3.961 4.076 -0.115 RESID 81 (A): C 177.258 177.258 178.806 -1.548 RESID 81 (A): CA 54.668 54.668 54.768 -0.100 RESID 81 (A): CB 17.887 17.887 18.482 -0.595 RESID 81 (A): H 8.495 8.495 8.613 -0.118 RESID 82 (A): N 116.416 116.416 118.241 -1.825 RESID 82 (A): HA 4.316 4.316 4.144 0.172 RESID 82 (A): C 177.693 177.693 178.996 -1.303 RESID 82 (A): CA 52.630 52.630 53.751 -1.121 RESID 82 (A): CB 19.224 19.224 18.793 0.431 RESID 82 (A): H 8.034 8.034 8.144 -0.110 RESID 83 (S): N 112.672 112.672 114.848 -2.176 RESID 83 (S): HA 4.299 4.299 4.495 -0.196 RESID 83 (S): C 174.856 174.856 174.070 0.786 RESID 83 (S): CA 59.329 59.329 57.299 2.030 RESID 83 (S): CB 63.943 63.943 61.466 2.477 RESID 83 (S): H 7.437 7.437 7.703 -0.266 RESID 84 (E): N 122.890 122.890 122.370 0.520 RESID 84 (E): HA 4.420 4.420 4.386 0.034 RESID 84 (E): C 176.597 176.597 176.794 -0.197 RESID 84 (E): CA 56.586 56.586 55.963 0.623 RESID 84 (E): CB 30.648 30.648 27.843 2.805 RESID 84 (E): H 8.245 8.245 8.076 0.169 RESID 85 (E): N 122.062 122.062 121.103 0.959 RESID 85 (E): HA 4.285 4.285 4.188 0.097 RESID 85 (E): C 177.258 177.258 177.573 -0.315 RESID 85 (E): CA 57.128 57.128 58.130 -1.002 RESID 85 (E): CB 30.121 30.121 28.700 1.421 RESID 85 (E): H 8.477 8.477 8.476 0.001 RESID 86 (G): N 110.431 110.431 106.068 4.363 RESID 86 (G): C 174.856 174.856 174.363 0.493 RESID 86 (G): CA 45.654 45.654 44.815 0.839 RESID 86 (G): H 8.563 8.563 8.313 0.250 RESID 87 (G): N 108.508 108.508 108.364 0.144 RESID 87 (G): C 174.436 174.436 173.131 1.305 RESID 87 (G): CA 45.396 45.396 44.091 1.305 RESID 87 (G): H 8.274 8.274 7.352 0.922 RESID 88 (G): N 107.821 107.821 105.730 2.091 RESID 88 (G): C 173.325 173.325 174.176 -0.851 RESID 88 (G): CA 44.814 44.814 44.803 0.011 RESID 88 (G): H 8.105 8.105 8.263 -0.158 RESID 89 (S): N 115.747 115.747 118.906 -3.159 RESID 89 (S): HA 4.582 4.582 4.162 0.420 RESID 89 (S): C 175.066 175.066 175.888 -0.822 RESID 89 (S): CA 57.256 57.256 58.584 -1.329 RESID 89 (S): CB 65.130 65.130 63.792 1.338 RESID 89 (S): H 8.476 8.476 8.239 0.237 RESID 90 (L): N 124.735 124.735 124.871 -0.136 RESID 90 (L): HA 4.106 4.106 3.928 0.178 RESID 90 (L): C 179.434 179.434 178.327 1.107 RESID 90 (L): CA 58.434 58.434 57.806 0.628 RESID 90 (L): CB 41.377 41.377 42.018 -0.641 RESID 90 (L): H 8.860 8.860 8.506 0.354 RESID 91 (S): N 113.851 113.851 113.300 0.551 RESID 91 (S): C 177.325 177.325 176.053 1.272 RESID 91 (S): CA 61.261 61.261 61.743 -0.482 RESID 91 (S): CB 62.010 62.010 62.689 -0.679 RESID 91 (S): H 8.537 8.537 8.318 0.219 RESID 92 (T): N 120.889 120.889 118.047 2.842 RESID 92 (T): HA 3.993 3.993 4.088 -0.096 RESID 92 (T): C 176.162 176.162 176.317 -0.155 RESID 92 (T): CA 66.467 66.467 66.217 0.250 RESID 92 (T): CB 68.285 68.285 68.663 -0.378 RESID 92 (T): H 7.795 7.795 7.819 -0.024 RESID 93 (K): N 120.210 120.210 122.051 -1.841 RESID 93 (K): HA 3.798 3.798 3.894 -0.096 RESID 93 (K): CA 61.044 61.044 60.069 0.975 RESID 93 (K): CB 33.470 33.470 32.191 1.279 RESID 93 (K): H 8.098 8.098 7.382 0.716 RESID 94 (T): N 111.485 111.485 112.436 -0.951 RESID 94 (T): HA 3.936 3.936 4.088 -0.152 RESID 94 (T): C 177.033 177.033 176.601 0.432 RESID 94 (T): CA 66.974 66.974 66.159 0.815 RESID 94 (T): CB 68.013 68.013 68.050 -0.037 RESID 94 (T): H 8.891 8.891 8.227 0.664 RESID 95 (S): N 118.938 118.938 118.712 0.226 RESID 95 (S): HA 4.394 4.394 4.256 0.138 RESID 95 (S): C 177.828 177.828 176.611 1.217 RESID 95 (S): CA 61.990 61.990 61.569 0.421 RESID 95 (S): CB 62.580 62.580 62.985 -0.405 RESID 95 (S): H 8.118 8.118 7.655 0.463 RESID 96 (S): N 121.520 121.520 119.632 1.888 RESID 96 (S): HA 4.457 4.457 4.190 0.267 RESID 96 (S): CA 62.695 62.695 62.062 0.633 RESID 96 (S): CB 62.796 62.796 63.371 -0.575 RESID 96 (S): H 8.603 8.603 8.185 0.418 RESID 97 (I): N 122.420 122.420 122.072 0.348 RESID 97 (I): HA 3.792 3.792 3.813 -0.021 RESID 97 (I): C 177.693 177.693 177.856 -0.163 RESID 97 (I): CA 66.722 66.722 65.785 0.937 RESID 97 (I): CB 38.645 38.645 37.907 0.738 RESID 97 (I): H 8.516 8.516 8.616 -0.100 RESID 98 (A): N 122.031 122.031 121.530 0.501 RESID 98 (A): HA 4.063 4.063 4.174 -0.111 RESID 98 (A): C 180.740 180.740 179.740 1.000 RESID 98 (A): CA 56.158 56.158 54.937 1.221 RESID 98 (A): CB 18.347 18.347 18.149 0.198 RESID 98 (A): H 8.437 8.437 7.827 0.610 RESID 99 (S): N 115.676 115.676 115.421 0.255 RESID 99 (S): HA 4.369 4.369 4.330 0.039 RESID 99 (S): C 177.168 177.168 176.512 0.656 RESID 99 (S): CA 61.959 61.959 61.062 0.897 RESID 99 (S): CB 63.160 63.160 63.089 0.071 RESID 99 (S): H 8.611 8.611 7.903 0.708 RESID 100 (A): N 124.275 124.275 124.542 -0.267 RESID 100 (A): HA 4.243 4.243 4.051 0.192 RESID 100 (A): C 181.851 181.851 179.634 2.217 RESID 100 (A): CA 55.321 55.321 54.965 0.356 RESID 100 (A): CB 18.479 18.479 18.393 0.086 RESID 100 (A): H 8.973 8.973 8.245 0.728 RESID 101 (M): N 118.986 118.986 118.695 0.291 RESID 101 (M): HA 4.063 4.063 4.068 -0.005 RESID 101 (M): C 177.483 177.483 178.498 -1.015 RESID 101 (M): CA 60.999 60.999 59.921 1.078 RESID 101 (M): CB 34.583 34.583 33.114 1.469 RESID 101 (M): H 9.072 9.072 8.666 0.406 RESID 102 (S): N 116.650 116.650 115.133 1.517 RESID 102 (S): HA 4.370 4.370 4.201 0.169 RESID 102 (S): C 176.357 176.357 176.803 -0.446 RESID 102 (S): CA 63.278 63.278 61.694 1.585 RESID 102 (S): CB 62.523 62.523 62.786 -0.263 RESID 102 (S): H 8.673 8.673 8.509 0.164 RESID 103 (N): N 118.060 118.060 121.286 -3.226 RESID 103 (N): HA 4.477 4.477 4.507 -0.030 RESID 103 (N): C 176.603 176.603 177.203 -0.600 RESID 103 (N): CA 56.564 56.564 55.757 0.807 RESID 103 (N): CB 38.362 38.362 38.270 0.092 RESID 103 (N): H 8.098 8.098 7.959 0.139 RESID 104 (A): N 122.235 122.235 122.120 0.115 RESID 104 (A): HA 4.255 4.255 4.082 0.173 RESID 104 (A): C 181.701 181.701 179.960 1.741 RESID 104 (A): CA 54.815 54.815 54.478 0.336 RESID 104 (A): CB 18.177 18.177 17.995 0.182 RESID 104 (A): H 7.919 7.919 7.809 0.110 RESID 105 (F): N 119.159 119.159 120.409 -1.250 RESID 105 (F): HA 4.401 4.401 4.662 -0.261 RESID 105 (F): C 179.224 179.224 177.869 1.355 RESID 105 (F): CA 63.744 63.744 60.465 3.279 RESID 105 (F): CB 39.417 39.417 39.889 -0.472 RESID 105 (F): H 8.615 8.615 8.286 0.329 RESID 106 (L): N 121.765 121.765 119.720 2.045 RESID 106 (L): HA 3.741 3.741 4.207 -0.466 RESID 106 (L): C 179.074 179.074 178.199 0.875 RESID 106 (L): CA 59.086 59.086 57.610 1.476 RESID 106 (L): CB 41.265 41.265 41.721 -0.456 RESID 106 (L): H 8.259 8.259 8.239 0.020 RESID 107 (Q): N 114.755 114.755 116.712 -1.957 RESID 107 (Q): HA 4.189 4.189 4.242 -0.053 RESID 107 (Q): C 176.822 176.822 177.759 -0.937 RESID 107 (Q): CA 57.461 57.461 57.902 -0.441 RESID 107 (Q): CB 29.393 29.393 28.534 0.859 RESID 107 (Q): H 8.176 8.176 7.750 0.426 RESID 108 (T): N 108.074 108.074 111.688 -3.614 RESID 108 (T): HA 4.517 4.517 4.306 0.211 RESID 108 (T): C 175.952 175.952 175.804 0.148 RESID 108 (T): CA 62.526 62.526 64.106 -1.579 RESID 108 (T): CB 70.320 70.320 69.348 0.972 RESID 108 (T): H 7.740 7.740 7.670 0.070 RESID 109 (T): N 113.029 113.029 111.077 1.952 RESID 109 (T): HA 4.620 4.620 4.383 0.237 RESID 109 (T): C 176.162 176.162 175.954 0.208 RESID 109 (T): CA 62.255 62.255 61.703 0.552 RESID 109 (T): CB 70.768 70.768 70.268 0.500 RESID 109 (T): H 8.869 8.869 7.919 0.950 RESID 110 (G): N 109.433 109.433 109.627 -0.194 RESID 110 (G): C 172.889 172.889 173.877 -0.988 RESID 110 (G): CA 45.555 45.555 45.234 0.321 RESID 110 (G): H 8.298 8.298 7.560 0.738 RESID 111 (V): N 119.167 119.167 119.886 -0.719 RESID 111 (V): HA 4.266 4.266 4.521 -0.255 RESID 111 (V): C 174.421 174.421 175.158 -0.737 RESID 111 (V): CA 60.783 60.783 60.343 0.440 RESID 111 (V): CB 35.394 35.394 35.507 -0.113 RESID 111 (V): H 7.786 7.786 7.718 0.068 RESID 112 (V): N 124.920 124.920 121.080 3.840 RESID 112 (V): HA 3.251 3.251 4.383 -1.132 RESID 112 (V): C 174.646 174.646 175.529 -0.883 RESID 112 (V): CA 64.409 64.409 61.186 3.223 RESID 112 (V): CB 32.626 32.626 32.831 -0.205 RESID 112 (V): H 8.721 8.721 8.357 0.364 RESID 113 (N): HA 4.505 4.505 4.616 -0.111 RESID 113 (N): CA 50.080 50.080 53.052 -2.972 RESID 113 (N): CB 36.910 36.910 39.061 -2.151 RESID 114 (Q): N 123.939 123.939 127.452 -3.513 RESID 114 (Q): HA 3.944 3.944 4.530 -0.586 RESID 114 (Q): C 174.811 174.811 174.993 -0.182 RESID 114 (Q): CA 59.348 59.348 58.989 0.359 RESID 114 (Q): CB 26.505 26.505 27.430 -0.925 RESID 114 (Q): H 8.368 8.368 8.791 -0.423 RESID 115 (P): HA 4.243 4.243 4.126 0.117 RESID 115 (P): CA 66.602 66.602 65.708 0.894 RESID 115 (P): CB 31.215 31.215 31.283 -0.068 RESID 116 (F): N 117.612 117.612 115.393 2.219 RESID 116 (F): HA 4.209 4.209 4.390 -0.181 RESID 116 (F): C 176.597 176.597 178.301 -1.704 RESID 116 (F): CA 61.261 61.261 61.094 0.167 RESID 116 (F): CB 39.506 39.506 38.376 1.130 RESID 116 (F): H 7.249 7.249 8.284 -1.035 RESID 117 (I): N 119.233 119.233 120.681 -1.448 RESID 117 (I): HA 3.537 3.537 3.770 -0.233 RESID 117 (I): C 178.789 178.789 177.797 0.992 RESID 117 (I): CA 65.677 65.677 64.895 0.782 RESID 117 (I): CB 38.125 38.125 37.494 0.631 RESID 117 (I): H 7.652 7.652 7.582 0.070 RESID 118 (N): N 119.875 119.875 117.869 2.006 RESID 118 (N): HA 4.304 4.304 4.533 -0.229 RESID 118 (N): C 177.033 177.033 177.623 -0.590 RESID 118 (N): CA 55.716 55.716 56.106 -0.390 RESID 118 (N): CB 37.423 37.423 37.946 -0.523 RESID 118 (N): H 8.975 8.975 8.102 0.873 RESID 119 (E): N 121.029 121.029 120.774 0.255 RESID 119 (E): HA 4.026 4.026 4.215 -0.189 RESID 119 (E): C 178.564 178.564 178.738 -0.174 RESID 119 (E): CA 59.426 59.426 58.809 0.617 RESID 119 (E): CB 29.646 29.646 29.949 -0.303 RESID 119 (E): H 8.120 8.120 7.372 0.748 RESID 120 (I): N 117.654 117.654 120.201 -2.547 RESID 120 (I): HA 3.734 3.734 3.872 -0.138 RESID 120 (I): C 178.279 178.279 178.108 0.171 RESID 120 (I): CA 62.756 62.756 65.564 -2.808 RESID 120 (I): CB 35.645 35.645 37.880 -2.235 RESID 120 (I): H 8.077 8.077 8.541 -0.464 RESID 121 (T): N 112.585 112.585 114.106 -1.521 RESID 121 (T): HA 3.753 3.753 3.967 -0.214 RESID 121 (T): C 177.258 177.258 176.782 0.476 RESID 121 (T): CA 67.090 67.090 66.605 0.485 RESID 121 (T): CB 68.254 68.254 68.115 0.139 RESID 121 (T): H 8.640 8.640 7.840 0.800 RESID 122 (Q): N 123.063 123.063 120.602 2.461 RESID 122 (Q): HA 4.091 4.091 4.114 -0.023 RESID 122 (Q): C 179.014 179.014 178.620 0.394 RESID 122 (Q): CA 59.192 59.192 58.319 0.873 RESID 122 (Q): CB 28.020 28.020 28.154 -0.134 RESID 122 (Q): H 8.111 8.111 7.704 0.407 RESID 123 (L): N 120.494 120.494 121.019 -0.525 RESID 123 (L): HA 3.841 3.841 4.011 -0.170 RESID 123 (L): C 178.354 178.354 179.238 -0.884 RESID 123 (L): CA 58.005 58.005 58.075 -0.070 RESID 123 (L): CB 42.580 42.580 41.523 1.057 RESID 123 (L): H 8.131 8.131 8.304 -0.173 RESID 124 (V): N 118.543 118.543 120.740 -2.197 RESID 124 (V): HA 3.560 3.560 3.832 -0.272 RESID 124 (V): C 177.453 177.453 178.499 -1.046 RESID 124 (V): CA 67.297 67.297 67.111 0.186 RESID 124 (V): CB 31.526 31.526 31.345 0.181 RESID 124 (V): H 8.732 8.732 8.794 -0.062 RESID 125 (S): N 112.449 112.449 114.741 -2.292 RESID 125 (S): HA 4.044 4.044 4.108 -0.064 RESID 125 (S): C 175.937 175.937 176.780 -0.843 RESID 125 (S): CA 62.356 62.356 61.753 0.603 RESID 125 (S): CB 62.890 62.890 62.992 -0.102 RESID 125 (S): H 7.863 7.863 7.750 0.113 RESID 126 (M): N 120.797 120.797 122.054 -1.257 RESID 126 (M): HA 4.051 4.051 4.056 -0.005 RESID 126 (M): C 179.254 179.254 178.218 1.036 RESID 126 (M): CA 58.939 58.939 59.272 -0.333 RESID 126 (M): CB 32.625 32.625 32.520 0.105 RESID 126 (M): H 8.033 8.033 8.065 -0.032 RESID 127 (F): N 118.244 118.244 117.782 0.462 RESID 127 (F): HA 4.398 4.398 4.222 0.176 RESID 127 (F): C 178.128 178.128 178.033 0.095 RESID 127 (F): CA 59.991 59.991 61.177 -1.186 RESID 127 (F): CB 38.584 38.584 38.136 0.448 RESID 127 (F): H 8.753 8.753 8.442 0.311 RESID 128 (A): N 120.518 120.518 122.295 -1.777 RESID 128 (A): HA 4.152 4.152 4.167 -0.015 RESID 128 (A): C 178.789 178.789 179.690 -0.901 RESID 128 (A): CA 54.570 54.570 54.862 -0.292 RESID 128 (A): CB 19.373 19.373 18.516 0.857 RESID 128 (A): H 8.681 8.681 8.239 0.442 RESID 129 (Q): N 115.315 115.315 118.448 -3.133 RESID 129 (Q): HA 4.197 4.197 4.051 0.146 RESID 129 (Q): C 177.258 177.258 178.309 -1.051 RESID 129 (Q): CA 57.519 57.519 58.547 -1.028 RESID 129 (Q): CB 29.271 29.271 28.893 0.378 RESID 129 (Q): H 7.835 7.835 7.999 -0.164 RESID 130 (A): N 121.556 121.556 119.936 1.620 RESID 130 (A): HA 4.285 4.285 4.683 -0.398 RESID 130 (A): C 178.564 178.564 178.483 0.081 RESID 130 (A): CA 53.823 53.823 53.304 0.519 RESID 130 (A): CB 19.058 19.058 18.663 0.396 RESID 130 (A): H 7.758 7.758 8.139 -0.381 RESID 131 (G): N 105.780 105.780 106.169 -0.389 RESID 131 (G): C 173.970 173.970 175.342 -1.372 RESID 131 (G): CA 45.702 45.702 45.856 -0.154 RESID 131 (G): H 8.222 8.222 7.792 0.430 RESID 132 (M): N 118.358 118.358 119.865 -1.507 RESID 132 (M): HA 4.540 4.540 4.345 0.195 RESID 132 (M): C 175.952 175.952 176.831 -0.879 RESID 132 (M): CA 55.611 55.611 58.211 -2.600 RESID 132 (M): CB 33.473 33.473 33.796 -0.323 RESID 132 (M): H 7.763 7.763 7.537 0.226 RESID 133 (N): N 119.002 119.002 117.398 1.604 RESID 133 (N): HA 4.725 4.725 4.932 -0.207 RESID 133 (N): C 174.646 174.646 173.435 1.211 RESID 133 (N): CA 53.512 53.512 52.327 1.185 RESID 133 (N): CB 39.301 39.301 41.606 -2.305 RESID 133 (N): H 8.289 8.289 8.254 0.035 RESID 134 (D): N 120.907 120.907 123.471 -2.564 RESID 134 (D): HA 4.659 4.659 4.565 0.094 RESID 134 (D): C 176.162 176.162 175.697 0.465 RESID 134 (D): CA 54.379 54.379 56.004 -1.625 RESID 134 (D): CB 41.291 41.291 40.154 1.137 RESID 134 (D): H 8.364 8.364 8.704 -0.340 RESID 135 (V): N 119.971 119.971 122.131 -2.160 RESID 135 (V): HA 4.214 4.214 4.212 0.002 RESID 135 (V): C 176.162 176.162 174.919 1.243 RESID 135 (V): CA 62.157 62.157 61.741 0.416 RESID 135 (V): CB 32.644 32.644 32.820 -0.176 RESID 135 (V): H 8.118 8.118 7.731 0.387 RESID 136 (S): N 119.918 119.918 118.277 1.641 RESID 136 (S): HA 4.462 4.462 4.634 -0.172 RESID 136 (S): C 173.325 173.325 173.368 -0.043 RESID 136 (S): CA 58.342 58.342 58.152 0.190 RESID 136 (S): CB 64.041 64.041 62.990 1.050 RESID 136 (S): H 8.410 8.410 8.124 0.286 N HA C CA CB H RESID 4 (N): 4.872 -0.054 2.609 0.285 2.376 -0.654 RESID 6 (H): ----- -0.053 ----- 1.000 1.223 ----- RESID 7 (T): -3.583 -0.015 0.072 -1.343 1.721 -0.115 RESID 8 (T): -6.798 -0.233 -0.443 -1.151 -1.497 0.127 RESID 9 (P): ----- -0.226 ----- -1.062 -0.187 ----- RESID 10 (W): -3.141 0.240 -0.978 -1.140 2.330 -0.446 RESID 11 (T): -9.066 -0.180 -0.006 -1.124 0.259 -0.451 RESID 12 (N): 0.896 -0.044 -0.950 0.604 0.093 -0.649 RESID 13 (P): ----- -0.137 ----- -0.603 0.340 ----- RESID 14 (G): 1.843 ----- -0.707 0.540 ----- -0.100 RESID 15 (L): 0.703 0.164 -0.309 -0.115 0.367 0.121 RESID 16 (A): -0.076 -0.116 -0.749 1.030 1.008 0.134 RESID 17 (E): -2.154 0.012 -0.918 -0.341 0.212 -0.319 RESID 18 (N): 0.326 0.025 0.601 -0.218 -0.508 0.050 RESID 19 (F): -1.800 -0.398 -0.566 0.262 0.114 0.760 RESID 20 (M): 1.149 0.339 0.391 0.244 0.682 0.207 RESID 21 (N): -0.844 0.157 0.660 -1.133 -0.431 -0.021 RESID 22 (S): 0.302 -0.036 1.492 1.290 0.059 -0.323 RESID 23 (F): 0.227 -0.161 -1.640 -0.672 0.063 0.684 RESID 24 (M): 0.164 0.206 1.084 -2.314 -1.231 -0.187 RESID 25 (Q): 1.535 -0.055 1.591 0.297 -0.021 -0.440 RESID 26 (G): 2.670 ----- -0.136 1.272 ----- 0.132 RESID 27 (L): -0.445 -0.229 0.179 0.482 0.403 0.387 RESID 28 (S): -5.330 -0.190 -0.600 0.673 0.662 -0.831 RESID 29 (S): -1.124 0.111 0.494 -0.290 0.407 -0.213 RESID 30 (M): -0.010 0.062 -0.013 2.153 0.534 -0.070 RESID 31 (P): ----- 0.008 ----- 0.057 -0.106 ----- RESID 32 (G): -1.007 ----- -1.016 0.828 ----- -0.267 RESID 33 (F): -1.208 0.301 1.757 -0.535 -0.106 0.375 RESID 34 (T): 0.949 -0.097 0.538 0.655 -0.363 0.786 RESID 35 (A): -2.056 -0.035 1.120 0.262 -0.535 0.147 RESID 36 (S): -0.638 0.016 0.551 0.064 -0.147 0.026 RESID 37 (Q): 1.200 0.079 0.401 -0.312 0.667 -0.959 RESID 38 (L): -0.654 -0.006 0.900 0.195 -0.669 -0.267 RESID 39 (D): 1.934 0.175 1.043 -0.331 -0.574 -0.363 RESID 40 (D): 2.276 0.123 1.098 -0.022 -0.750 -0.445 RESID 41 (M): 1.693 0.027 -0.471 -1.102 -1.372 0.919 RESID 42 (S): 0.658 0.091 0.495 -0.116 -0.186 0.059 RESID 43 (T): -0.071 -0.023 0.257 -0.112 -0.282 0.066 RESID 44 (I): 0.827 0.004 0.522 2.269 1.666 -0.155 RESID 45 (A): 1.947 0.039 -0.429 0.757 0.382 0.312 RESID 46 (Q): -1.542 -0.032 0.336 1.049 0.448 -0.010 RESID 47 (S): -0.965 0.028 0.801 -0.261 0.183 0.414 RESID 48 (M): 1.049 0.040 -0.226 -0.414 -0.552 0.431 RESID 49 (V): -0.872 -0.254 -0.527 1.137 0.770 -0.242 RESID 50 (Q): 0.056 0.176 0.827 0.306 0.296 -0.469 RESID 51 (S): 1.577 0.066 -0.321 0.972 0.242 0.653 RESID 52 (I): 0.895 0.014 0.991 -0.535 0.286 0.307 RESID 53 (Q): 0.942 -0.074 1.110 0.884 -0.168 -0.118 RESID 54 (S): 0.817 -0.071 0.552 -0.011 -0.707 0.702 RESID 55 (L): -0.710 0.100 0.903 -0.474 0.671 -0.536 RESID 56 (A): 2.469 -0.042 2.611 0.687 -0.639 -0.055 RESID 57 (A): 1.183 -0.146 0.279 0.865 -1.170 0.392 RESID 58 (Q): -3.093 -0.003 0.153 0.383 0.459 -0.856 RESID 59 (G): -0.192 ----- 0.383 0.693 ----- -0.040 RESID 60 (R): 0.543 -0.020 -0.777 0.788 0.780 -0.099 RESID 61 (T): 0.416 0.466 -0.977 1.317 0.868 -0.103 RESID 62 (S): -0.194 0.184 -1.869 -0.404 0.275 -0.398 RESID 63 (P): ----- 0.049 ----- 0.447 0.322 ----- RESID 64 (N): ----- 0.037 ----- 0.115 0.545 ----- RESID 65 (K): -0.527 0.083 0.225 -0.936 0.098 -0.068 RESID 66 (L): -1.596 0.021 -0.511 -0.453 -0.142 0.130 RESID 67 (Q): 0.729 0.146 0.623 -0.105 -0.707 -0.290 RESID 68 (A): 0.341 0.016 0.575 0.555 -0.144 0.333 RESID 69 (L): 0.977 0.091 0.065 0.173 -0.155 -0.727 RESID 70 (N): 1.893 -0.166 -0.125 0.318 -0.111 0.461 RESID 71 (M): -0.358 -0.073 -0.546 0.140 -0.390 0.467 RESID 72 (R): 2.256 -0.138 -0.095 -0.173 0.062 0.316 RESID 73 (F): 0.061 0.300 0.277 -1.441 0.684 -0.123 RESID 74 (A): -1.420 -0.008 -0.035 0.252 1.937 0.840 RESID 75 (S): -0.137 -0.538 ----- 0.672 -0.700 0.706 RESID 76 (S): -0.280 -0.299 ----- 1.215 -0.037 -0.196 RESID 77 (M): -1.402 -0.112 0.255 1.051 2.467 0.495 RESID 78 (A): -1.646 -0.095 -1.252 -0.073 2.428 0.399 RESID 79 (E): -1.819 -0.062 -0.407 -0.024 0.304 -0.158 RESID 80 (I): -2.007 0.170 0.385 -1.100 0.212 -0.068 RESID 81 (A): -0.941 -0.115 -1.548 -0.100 -0.595 -0.118 RESID 82 (A): -1.825 0.172 -1.303 -1.121 0.431 -0.110 RESID 83 (S): -2.176 -0.196 0.786 2.030 2.477 -0.266 RESID 84 (E): 0.520 0.034 -0.197 0.623 2.805 0.169 RESID 85 (E): 0.959 0.097 -0.315 -1.002 1.421 0.001 RESID 86 (G): 4.363 ----- 0.493 0.839 ----- 0.250 RESID 87 (G): 0.144 ----- 1.305 1.305 ----- 0.922 RESID 88 (G): 2.091 ----- -0.851 0.011 ----- -0.158 RESID 89 (S): -3.159 0.420 -0.822 -1.329 1.338 0.237 RESID 90 (L): -0.136 0.178 1.107 0.628 -0.641 0.354 RESID 91 (S): 0.551 ----- 1.272 -0.482 -0.679 0.219 RESID 92 (T): 2.842 -0.096 -0.155 0.250 -0.378 -0.024 RESID 93 (K): -1.841 -0.096 ----- 0.975 1.279 0.716 RESID 94 (T): -0.951 -0.152 0.432 0.815 -0.037 0.664 RESID 95 (S): 0.226 0.138 1.217 0.421 -0.405 0.463 RESID 96 (S): 1.888 0.267 ----- 0.633 -0.575 0.418 RESID 97 (I): 0.348 -0.021 -0.163 0.937 0.738 -0.100 RESID 98 (A): 0.501 -0.111 1.000 1.221 0.198 0.610 RESID 99 (S): 0.255 0.039 0.656 0.897 0.071 0.708 RESID 100 (A): -0.267 0.192 2.217 0.356 0.086 0.728 RESID 101 (M): 0.291 -0.005 -1.015 1.078 1.469 0.406 RESID 102 (S): 1.517 0.169 -0.446 1.585 -0.263 0.164 RESID 103 (N): -3.226 -0.030 -0.600 0.807 0.092 0.139 RESID 104 (A): 0.115 0.173 1.741 0.336 0.182 0.110 RESID 105 (F): -1.250 -0.261 1.355 3.279 -0.472 0.329 RESID 106 (L): 2.045 -0.466 0.875 1.476 -0.456 0.020 RESID 107 (Q): -1.957 -0.053 -0.937 -0.441 0.859 0.426 RESID 108 (T): -3.614 0.211 0.148 -1.579 0.972 0.070 RESID 109 (T): 1.952 0.237 0.208 0.552 0.500 0.950 RESID 110 (G): -0.194 ----- -0.988 0.321 ----- 0.738 RESID 111 (V): -0.719 -0.255 -0.737 0.440 -0.113 0.068 RESID 112 (V): 3.840 -1.132 -0.883 3.223 -0.205 0.364 RESID 113 (N): ----- -0.111 ----- -2.972 -2.151 ----- RESID 114 (Q): -3.513 -0.586 -0.182 0.359 -0.925 -0.423 RESID 115 (P): ----- 0.117 ----- 0.894 -0.068 ----- RESID 116 (F): 2.219 -0.181 -1.704 0.167 1.130 -1.035 RESID 117 (I): -1.448 -0.233 0.992 0.782 0.631 0.070 RESID 118 (N): 2.006 -0.229 -0.590 -0.390 -0.523 0.873 RESID 119 (E): 0.255 -0.189 -0.174 0.617 -0.303 0.748 RESID 120 (I): -2.547 -0.138 0.171 -2.808 -2.235 -0.464 RESID 121 (T): -1.521 -0.214 0.476 0.485 0.139 0.800 RESID 122 (Q): 2.461 -0.023 0.394 0.873 -0.134 0.407 RESID 123 (L): -0.525 -0.170 -0.884 -0.070 1.057 -0.173 RESID 124 (V): -2.197 -0.272 -1.046 0.186 0.181 -0.062 RESID 125 (S): -2.292 -0.064 -0.843 0.603 -0.102 0.113 RESID 126 (M): -1.257 -0.005 1.036 -0.333 0.105 -0.032 RESID 127 (F): 0.462 0.176 0.095 -1.186 0.448 0.311 RESID 128 (A): -1.777 -0.015 -0.901 -0.292 0.857 0.442 RESID 129 (Q): -3.133 0.146 -1.051 -1.028 0.378 -0.164 RESID 130 (A): 1.620 -0.398 0.081 0.519 0.396 -0.381 RESID 131 (G): -0.389 ----- -1.372 -0.154 ----- 0.430 RESID 132 (M): -1.507 0.195 -0.879 -2.600 -0.323 0.226 RESID 133 (N): 1.604 -0.207 1.211 1.185 -2.305 0.035 RESID 134 (D): -2.564 0.094 0.465 -1.625 1.137 -0.340 RESID 135 (V): -2.160 0.002 1.243 0.416 -0.176 0.387 RESID 136 (S): 1.641 -0.172 -0.043 0.190 1.050 0.286 DATA CS_STAT_INFO N RMS: 2.030 ppm Count: 124 Average Difference: 0.232 +/- 2.025 ppm DATA CS_STAT_INFO HA RMS: 0.224 ppm Count: 140 Average Difference: -0.005 +/- 0.225 ppm DATA CS_STAT_INFO C RMS: 0.904 ppm Count: 120 Average Difference: -0.100 +/- 0.902 ppm DATA CS_STAT_INFO CA RMS: 1.007 ppm Count: 133 Average Difference: -0.165 +/- 0.997 ppm DATA CS_STAT_INFO CB RMS: 0.916 ppm Count: 123 Average Difference: -0.193 +/- 0.899 ppm DATA CS_STAT_INFO HN RMS: 0.438 ppm Count: 124 Average Difference: -0.097 +/- 0.428 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 3 (G): CA 45.200 45.200 44.590 0.610 RESID 4 (N): N 124.083 124.083 118.587 5.496 RESID 4 (N): HA 4.530 4.530 4.510 0.020 RESID 4 (N): C 179.449 179.449 175.732 3.717 RESID 4 (N): CA 54.803 54.803 54.233 0.570 RESID 4 (N): CB 41.106 41.106 38.831 2.275 RESID 4 (N): H 7.981 7.981 8.486 -0.505 RESID 6 (H): HA 4.693 4.693 4.448 0.245 RESID 6 (H): CA 56.115 56.115 54.932 1.183 RESID 6 (H): CB 31.011 31.011 28.645 2.366 RESID 7 (T): N 115.238 115.238 123.130 -7.892 RESID 7 (T): HA 4.318 4.318 4.240 0.078 RESID 7 (T): C 173.970 173.970 173.355 0.615 RESID 7 (T): CA 62.099 62.099 62.682 -0.583 RESID 7 (T): CB 69.779 69.779 67.686 2.093 RESID 7 (T): H 8.120 8.120 8.129 -0.009 RESID 8 (T): N 115.713 115.713 120.966 -5.253 RESID 8 (T): HA 4.146 4.146 4.347 -0.201 RESID 8 (T): C 172.664 172.664 173.521 -0.857 RESID 8 (T): CA 58.349 58.349 58.905 -0.556 RESID 8 (T): CB 69.219 69.219 70.791 -1.572 RESID 8 (T): H 7.977 7.977 7.669 0.308 RESID 9 (P): HA 3.939 3.939 4.091 -0.152 RESID 9 (P): CA 62.965 62.965 63.586 -0.621 RESID 9 (P): CB 30.610 30.610 30.904 -0.294 RESID 10 (W): N 111.487 111.487 114.339 -2.852 RESID 10 (W): HA 4.899 4.899 4.648 0.251 RESID 10 (W): C 175.817 175.817 176.688 -0.871 RESID 10 (W): CA 54.292 54.292 55.236 -0.944 RESID 10 (W): CB 31.219 31.219 29.523 1.696 RESID 10 (W): H 6.681 6.681 7.045 -0.364 RESID 11 (T): N 106.120 106.120 112.344 -6.224 RESID 11 (T): HA 3.905 3.905 4.086 -0.181 RESID 11 (T): C 173.970 173.970 174.594 -0.624 RESID 11 (T): CA 63.937 63.937 64.418 -0.481 RESID 11 (T): CB 69.242 69.242 69.495 -0.253 RESID 11 (T): H 7.189 7.189 7.503 -0.314 RESID 12 (N): N 116.403 116.403 117.857 -1.454 RESID 12 (N): HA 5.115 5.115 5.138 -0.023 RESID 12 (N): C 172.889 172.889 173.725 -0.836 RESID 12 (N): CA 51.276 51.276 51.144 0.132 RESID 12 (N): CB 40.474 40.474 40.896 -0.422 RESID 12 (N): H 7.282 7.282 7.721 -0.439 RESID 13 (P): HA 4.210 4.210 4.354 -0.143 RESID 13 (P): CA 65.516 65.516 66.047 -0.531 RESID 13 (P): CB 32.418 32.418 32.040 0.378 RESID 14 (G): N 108.796 108.796 107.301 1.495 RESID 14 (G): C 175.952 175.952 176.595 -0.643 RESID 14 (G): CA 47.073 47.073 46.570 0.503 RESID 14 (G): H 8.363 8.363 8.443 -0.080 RESID 15 (L): N 124.473 124.473 123.760 0.713 RESID 15 (L): HA 4.335 4.335 4.109 0.226 RESID 15 (L): C 178.564 178.564 178.958 -0.394 RESID 15 (L): CA 57.402 57.402 57.532 -0.130 RESID 15 (L): CB 41.600 41.600 41.228 0.372 RESID 15 (L): H 7.890 7.890 7.801 0.089 RESID 16 (A): N 121.371 121.371 120.653 0.718 RESID 16 (A): HA 4.000 4.000 3.957 0.043 RESID 16 (A): C 179.104 179.104 179.643 -0.539 RESID 16 (A): CA 56.360 56.360 55.526 0.834 RESID 16 (A): CB 19.351 19.351 18.178 1.173 RESID 16 (A): H 8.429 8.429 7.835 0.594 RESID 17 (E): N 117.199 117.199 119.277 -2.078 RESID 17 (E): HA 3.964 3.964 4.028 -0.064 RESID 17 (E): C 177.993 177.993 179.125 -1.132 RESID 17 (E): CA 59.543 59.543 59.762 -0.219 RESID 17 (E): CB 29.932 29.932 29.488 0.444 RESID 17 (E): H 8.030 8.030 8.147 -0.117 RESID 18 (N): N 118.433 118.433 117.710 0.723 RESID 18 (N): HA 4.546 4.546 4.504 0.042 RESID 18 (N): C 178.347 178.347 177.888 0.459 RESID 18 (N): CA 56.226 56.226 56.284 -0.058 RESID 18 (N): CB 38.124 38.124 38.651 -0.527 RESID 18 (N): H 8.075 8.075 8.107 -0.032 RESID 19 (F): N 122.078 122.078 124.028 -1.950 RESID 19 (F): HA 3.881 3.881 4.126 -0.245 RESID 19 (F): C 176.837 176.837 177.306 -0.469 RESID 19 (F): CA 62.230 62.230 61.966 0.264 RESID 19 (F): CB 39.450 39.450 39.167 0.283 RESID 19 (F): H 9.623 9.623 8.764 0.859 RESID 20 (M): N 118.264 118.264 116.993 1.271 RESID 20 (M): HA 4.424 4.424 4.151 0.273 RESID 20 (M): C 178.924 178.924 178.883 0.041 RESID 20 (M): CA 57.480 57.480 57.196 0.284 RESID 20 (M): CB 31.929 31.929 31.074 0.855 RESID 20 (M): H 8.865 8.865 8.716 0.149 RESID 21 (N): N 118.455 118.455 119.325 -0.870 RESID 21 (N): HA 4.542 4.542 4.451 0.091 RESID 21 (N): C 178.249 178.249 177.787 0.462 RESID 21 (N): CA 56.305 56.305 56.930 -0.625 RESID 21 (N): CB 37.916 37.916 38.621 -0.705 RESID 21 (N): H 8.453 8.453 8.057 0.396 RESID 22 (S): N 116.036 116.036 116.300 -0.264 RESID 22 (S): HA 4.196 4.196 4.180 0.016 RESID 22 (S): C 178.143 178.143 176.184 1.959 RESID 22 (S): CA 62.256 62.256 61.748 0.508 RESID 22 (S): CB 62.870 62.870 62.991 -0.121 RESID 22 (S): H 7.959 7.959 8.417 -0.458 RESID 23 (F): N 124.987 124.987 124.683 0.304 RESID 23 (F): HA 4.005 4.005 4.076 -0.071 RESID 23 (F): C 175.652 175.652 176.738 -1.086 RESID 23 (F): CA 60.525 60.525 61.333 -0.808 RESID 23 (F): CB 38.899 38.899 39.192 -0.293 RESID 23 (F): H 9.045 9.045 8.365 0.680 RESID 24 (M): N 117.260 117.260 116.829 0.431 RESID 24 (M): HA 4.040 4.040 4.080 -0.040 RESID 24 (M): C 179.797 179.797 178.871 0.926 RESID 24 (M): CA 56.047 56.047 56.792 -0.745 RESID 24 (M): CB 30.308 30.308 30.847 -0.539 RESID 24 (M): H 8.302 8.302 8.193 0.109 RESID 25 (Q): N 120.167 120.167 118.651 1.516 RESID 25 (Q): HA 3.985 3.985 4.056 -0.071 RESID 25 (Q): C 179.870 179.870 178.796 1.074 RESID 25 (Q): CA 59.136 59.136 59.214 -0.078 RESID 25 (Q): CB 28.234 28.234 28.241 -0.007 RESID 25 (Q): H 8.038 8.038 7.989 0.049 RESID 26 (G): N 107.636 107.636 106.966 0.670 RESID 26 (G): C 176.387 176.387 176.799 -0.412 RESID 26 (G): CA 46.911 46.911 45.890 1.021 RESID 26 (G): H 8.095 8.095 7.743 0.352 RESID 27 (L): N 122.877 122.877 124.175 -1.298 RESID 27 (L): HA 3.783 3.783 3.945 -0.162 RESID 27 (L): C 178.564 178.564 178.798 -0.234 RESID 27 (L): CA 57.262 57.262 57.114 0.149 RESID 27 (L): CB 42.076 42.076 40.959 1.117 RESID 27 (L): H 8.369 8.369 8.298 0.071 RESID 28 (S): N 109.474 109.474 113.388 -3.914 RESID 28 (S): HA 4.138 4.138 4.229 -0.091 RESID 28 (S): C 174.421 174.421 175.447 -1.026 RESID 28 (S): CA 61.153 61.153 60.857 0.296 RESID 28 (S): CB 63.320 63.320 63.052 0.268 RESID 28 (S): H 7.527 7.527 8.240 -0.713 RESID 29 (S): N 114.550 114.550 115.491 -0.941 RESID 29 (S): HA 4.734 4.734 4.575 0.159 RESID 29 (S): C 173.970 173.970 174.017 -0.047 RESID 29 (S): CA 57.927 57.927 58.489 -0.562 RESID 29 (S): CB 64.500 64.500 63.843 0.657 RESID 29 (S): H 7.449 7.449 7.630 -0.181 RESID 30 (M): N 122.420 122.420 122.847 -0.427 RESID 30 (M): HA 4.952 4.952 4.840 0.112 RESID 30 (M): C 174.195 174.195 174.248 -0.053 RESID 30 (M): CA 53.638 53.638 51.374 2.264 RESID 30 (M): CB 32.305 32.305 32.080 0.225 RESID 30 (M): H 7.674 7.674 7.595 0.079 RESID 31 (P): HA 4.669 4.669 4.478 0.191 RESID 31 (P): CA 62.880 62.880 63.335 -0.455 RESID 31 (P): CB 32.742 32.742 31.426 1.316 RESID 32 (G): N 106.222 106.222 110.301 -4.079 RESID 32 (G): C 172.454 172.454 173.075 -0.621 RESID 32 (G): CA 45.608 45.608 45.306 0.302 RESID 32 (G): H 8.415 8.415 8.102 0.313 RESID 33 (F): N 116.404 116.404 118.638 -2.234 RESID 33 (F): HA 5.167 5.167 4.981 0.186 RESID 33 (F): C 176.387 176.387 175.057 1.330 RESID 33 (F): CA 56.750 56.750 57.688 -0.938 RESID 33 (F): CB 42.080 42.080 41.653 0.427 RESID 33 (F): H 7.871 7.871 7.412 0.459 RESID 34 (T): N 113.684 113.684 112.153 1.531 RESID 34 (T): HA 4.545 4.545 4.625 -0.080 RESID 34 (T): C 175.066 175.066 174.615 0.451 RESID 34 (T): CA 60.339 60.339 59.908 0.431 RESID 34 (T): CB 70.381 70.381 70.871 -0.490 RESID 34 (T): H 8.899 8.899 8.125 0.774 RESID 35 (A): N 122.927 122.927 123.941 -1.014 RESID 35 (A): HA 4.092 4.092 4.180 -0.088 RESID 35 (A): C 180.755 180.755 179.679 1.076 RESID 35 (A): CA 55.827 55.827 55.337 0.490 RESID 35 (A): CB 18.098 18.098 18.805 -0.707 RESID 35 (A): H 8.864 8.864 8.739 0.125 RESID 36 (S): N 112.708 112.708 114.032 -1.324 RESID 36 (S): HA 4.276 4.276 4.121 0.155 RESID 36 (S): C 177.033 177.033 176.595 0.438 RESID 36 (S): CA 61.403 61.403 61.378 0.025 RESID 36 (S): CB 62.371 62.371 62.901 -0.530 RESID 36 (S): H 8.389 8.389 8.339 0.050 RESID 37 (Q): N 121.595 121.595 121.403 0.192 RESID 37 (Q): HA 4.272 4.272 4.188 0.084 RESID 37 (Q): C 179.149 179.149 178.443 0.706 RESID 37 (Q): CA 58.638 58.638 59.085 -0.447 RESID 37 (Q): CB 29.123 29.123 28.427 0.696 RESID 37 (Q): H 7.621 7.621 8.367 -0.746 RESID 38 (L): N 119.852 119.852 120.655 -0.803 RESID 38 (L): HA 3.838 3.838 3.928 -0.089 RESID 38 (L): C 179.675 179.675 178.736 0.939 RESID 38 (L): CA 57.929 57.929 58.640 -0.711 RESID 38 (L): CB 40.918 40.918 41.747 -0.829 RESID 38 (L): H 8.341 8.341 8.728 -0.387 RESID 39 (D): N 122.065 122.065 119.340 2.725 RESID 39 (D): HA 4.439 4.439 4.323 0.116 RESID 39 (D): C 179.224 179.224 178.166 1.058 RESID 39 (D): CA 57.710 57.710 58.458 -0.748 RESID 39 (D): CB 40.245 40.245 40.712 -0.467 RESID 39 (D): H 7.955 7.955 7.998 -0.043 RESID 40 (D): N 121.957 121.957 119.887 2.070 RESID 40 (D): HA 4.483 4.483 4.407 0.076 RESID 40 (D): C 179.600 179.600 178.485 1.115 RESID 40 (D): CA 57.745 57.745 57.545 0.200 RESID 40 (D): CB 40.190 40.190 40.692 -0.502 RESID 40 (D): H 8.022 8.022 7.480 0.542 RESID 41 (M): N 121.160 121.160 119.367 1.793 RESID 41 (M): HA 4.204 4.204 4.074 0.130 RESID 41 (M): C 177.693 177.693 178.542 -0.849 RESID 41 (M): CA 57.634 57.634 58.450 -0.816 RESID 41 (M): CB 31.422 31.422 32.226 -0.804 RESID 41 (M): H 8.668 8.668 8.250 0.418 RESID 42 (S): N 116.421 116.421 113.500 2.921 RESID 42 (S): HA 4.304 4.304 4.173 0.131 RESID 42 (S): C 177.483 177.483 176.905 0.578 RESID 42 (S): CA 62.075 62.075 61.800 0.275 RESID 42 (S): CB 62.765 62.765 62.985 -0.220 RESID 42 (S): H 8.375 8.375 8.155 0.220 RESID 43 (T): N 118.797 118.797 118.675 0.122 RESID 43 (T): HA 4.042 4.042 4.088 -0.046 RESID 43 (T): C 177.258 177.258 176.883 0.375 RESID 43 (T): CA 66.584 66.584 66.352 0.232 RESID 43 (T): CB 68.490 68.490 68.752 -0.262 RESID 43 (T): H 7.928 7.928 7.557 0.371 RESID 44 (I): N 122.960 122.960 121.861 1.099 RESID 44 (I): HA 3.930 3.930 3.907 0.023 RESID 44 (I): C 178.564 178.564 178.095 0.469 RESID 44 (I): CA 64.483 64.483 62.120 2.363 RESID 44 (I): CB 38.015 38.015 36.306 1.708 RESID 44 (I): H 7.863 7.863 8.523 -0.660 RESID 45 (A): N 124.792 124.792 122.486 2.306 RESID 45 (A): HA 4.122 4.122 3.970 0.152 RESID 45 (A): C 179.404 179.404 179.744 -0.340 RESID 45 (A): CA 56.009 56.009 55.193 0.816 RESID 45 (A): CB 18.908 18.908 18.307 0.601 RESID 45 (A): H 8.853 8.853 8.519 0.334 RESID 46 (Q): N 116.307 116.307 117.283 -0.976 RESID 46 (Q): HA 4.068 4.068 4.063 0.005 RESID 46 (Q): C 179.014 179.014 178.573 0.441 RESID 46 (Q): CA 58.903 58.903 58.289 0.614 RESID 46 (Q): CB 28.250 28.250 27.694 0.556 RESID 46 (Q): H 8.238 8.238 7.903 0.335 RESID 47 (S): N 115.959 115.959 116.411 -0.452 RESID 47 (S): HA 4.261 4.261 4.170 0.091 RESID 47 (S): C 177.483 177.483 176.551 0.932 RESID 47 (S): CA 61.526 61.526 61.538 -0.012 RESID 47 (S): CB 62.842 62.842 62.253 0.589 RESID 47 (S): H 8.223 8.223 7.544 0.679 RESID 48 (M): N 121.963 121.963 122.710 -0.747 RESID 48 (M): HA 4.110 4.110 4.036 0.074 RESID 48 (M): C 177.798 177.798 177.478 0.320 RESID 48 (M): CA 57.531 57.531 57.711 -0.180 RESID 48 (M): CB 31.169 31.169 31.966 -0.797 RESID 48 (M): H 8.245 8.245 7.456 0.789 RESID 49 (V): N 119.045 119.045 120.098 -1.053 RESID 49 (V): HA 3.300 3.300 3.433 -0.133 RESID 49 (V): C 177.910 177.910 178.138 -0.228 RESID 49 (V): CA 67.811 67.811 66.685 1.126 RESID 49 (V): CB 31.370 31.370 31.286 0.084 RESID 49 (V): H 7.809 7.809 8.020 -0.211 RESID 50 (Q): N 118.357 118.357 117.971 0.386 RESID 50 (Q): HA 4.091 4.091 4.050 0.041 RESID 50 (Q): C 179.449 179.449 178.669 0.780 RESID 50 (Q): CA 59.056 59.056 58.678 0.378 RESID 50 (Q): CB 28.020 28.020 27.923 0.097 RESID 50 (Q): H 8.225 8.225 8.452 -0.227 RESID 51 (S): N 117.253 117.253 116.282 0.971 RESID 51 (S): HA 4.235 4.235 4.198 0.037 RESID 51 (S): C 176.374 176.374 176.423 -0.049 RESID 51 (S): CA 62.752 62.752 62.265 0.487 RESID 51 (S): CB 62.963 62.963 62.762 0.201 RESID 51 (S): H 8.328 8.328 7.335 0.993 RESID 52 (I): N 123.114 123.114 122.654 0.460 RESID 52 (I): HA 3.599 3.599 3.584 0.015 RESID 52 (I): C 178.684 178.684 177.542 1.142 RESID 52 (I): CA 64.736 64.736 65.367 -0.631 RESID 52 (I): CB 37.838 37.838 37.364 0.474 RESID 52 (I): H 8.147 8.147 7.897 0.250 RESID 53 (Q): N 120.011 120.011 119.230 0.781 RESID 53 (Q): HA 3.946 3.946 3.988 -0.042 RESID 53 (Q): C 179.014 179.014 178.738 0.276 RESID 53 (Q): CA 59.501 59.501 59.071 0.430 RESID 53 (Q): CB 27.901 27.901 27.922 -0.021 RESID 53 (Q): H 8.583 8.583 8.449 0.134 RESID 54 (S): N 115.479 115.479 115.645 -0.166 RESID 54 (S): HA 4.302 4.302 4.262 0.040 RESID 54 (S): C 176.822 176.822 176.706 0.116 RESID 54 (S): CA 61.492 61.492 61.428 0.064 RESID 54 (S): CB 62.880 62.880 62.507 0.373 RESID 54 (S): H 8.271 8.271 7.623 0.647 RESID 55 (L): N 121.519 121.519 122.090 -0.571 RESID 55 (L): HA 4.068 4.068 4.028 0.040 RESID 55 (L): C 179.434 179.434 178.555 0.879 RESID 55 (L): CA 57.793 57.793 58.111 -0.318 RESID 55 (L): CB 42.245 42.245 41.492 0.753 RESID 55 (L): H 7.974 7.974 7.883 0.091 RESID 56 (A): N 121.040 121.040 118.436 2.604 RESID 56 (A): HA 4.228 4.228 4.229 -0.001 RESID 56 (A): C 180.530 180.530 177.827 2.703 RESID 56 (A): CA 54.331 54.331 53.604 0.727 RESID 56 (A): CB 18.075 18.075 18.650 -0.575 RESID 56 (A): H 8.032 8.032 8.405 -0.373 RESID 57 (A): N 121.325 121.325 120.365 0.960 RESID 57 (A): HA 4.219 4.219 4.327 -0.108 RESID 57 (A): C 179.344 179.344 179.151 0.193 RESID 57 (A): CA 54.446 54.446 53.755 0.691 RESID 57 (A): CB 18.470 18.470 19.475 -1.005 RESID 57 (A): H 8.030 8.030 7.509 0.521 RESID 58 (Q): N 114.257 114.257 117.275 -3.018 RESID 58 (Q): HA 4.356 4.356 4.322 0.034 RESID 58 (Q): C 176.612 176.612 176.614 -0.002 RESID 58 (Q): CA 55.957 55.957 55.889 0.068 RESID 58 (Q): CB 29.767 29.767 29.348 0.419 RESID 58 (Q): H 7.751 7.751 8.462 -0.711 RESID 59 (G): N 108.304 108.304 107.846 0.458 RESID 59 (G): C 174.856 174.856 174.607 0.249 RESID 59 (G): CA 46.197 46.197 45.520 0.677 RESID 59 (G): H 7.910 7.910 7.796 0.114 RESID 60 (R): N 118.258 118.258 118.910 -0.652 RESID 60 (R): HA 4.553 4.553 4.514 0.039 RESID 60 (R): C 175.847 175.847 176.000 -0.153 RESID 60 (R): CA 55.658 55.658 54.531 1.127 RESID 60 (R): CB 31.714 31.714 30.725 0.989 RESID 60 (R): H 8.108 8.108 8.287 -0.179 RESID 61 (T): N 115.924 115.924 113.296 2.628 RESID 61 (T): HA 4.785 4.785 4.356 0.429 RESID 61 (T): C 173.654 173.654 174.248 -0.594 RESID 61 (T): CA 63.140 63.140 62.366 0.774 RESID 61 (T): CB 68.602 68.602 68.061 0.540 RESID 61 (T): H 7.970 7.970 8.076 -0.106 RESID 62 (S): N 119.666 119.666 120.399 -0.733 RESID 62 (S): HA 4.902 4.902 4.896 0.006 RESID 62 (S): C 173.207 173.207 173.935 -0.728 RESID 62 (S): CA 56.193 56.193 54.263 1.930 RESID 62 (S): CB 63.781 63.781 64.733 -0.952 RESID 62 (S): H 7.788 7.788 7.902 -0.114 RESID 63 (P): HA 4.313 4.313 4.169 0.144 RESID 63 (P): CA 65.746 65.746 65.446 0.300 RESID 63 (P): CB 32.147 32.147 31.795 0.352 RESID 64 (N): HA 4.550 4.550 4.595 -0.045 RESID 64 (N): CA 56.202 56.202 55.178 1.024 RESID 64 (N): CB 38.000 38.000 38.273 -0.273 RESID 65 (K): N 120.530 120.530 120.948 -0.418 RESID 65 (K): HA 4.197 4.197 4.150 0.047 RESID 65 (K): C 178.999 178.999 178.564 0.435 RESID 65 (K): CA 58.250 58.250 59.082 -0.832 RESID 65 (K): CB 32.498 32.498 32.650 -0.152 RESID 65 (K): H 7.770 7.770 7.867 -0.097 RESID 66 (L): N 118.804 118.804 118.699 0.105 RESID 66 (L): HA 4.070 4.070 4.113 -0.043 RESID 66 (L): C 178.928 178.928 178.826 0.102 RESID 66 (L): CA 57.928 57.928 57.756 0.172 RESID 66 (L): CB 41.329 41.329 41.644 -0.315 RESID 66 (L): H 7.932 7.932 7.662 0.270 RESID 67 (Q): N 119.307 119.307 117.752 1.555 RESID 67 (Q): HA 4.224 4.224 4.150 0.074 RESID 67 (Q): C 178.789 178.789 177.912 0.877 RESID 67 (Q): CA 58.862 58.862 58.506 0.356 RESID 67 (Q): CB 28.052 28.052 27.473 0.579 RESID 67 (Q): H 8.160 8.160 8.612 -0.452 RESID 68 (A): N 122.124 122.124 121.551 0.573 RESID 68 (A): HA 4.190 4.190 4.202 -0.012 RESID 68 (A): C 180.320 180.320 179.190 1.130 RESID 68 (A): CA 55.282 55.282 54.244 1.038 RESID 68 (A): CB 18.251 18.251 18.438 -0.187 RESID 68 (A): H 7.844 7.844 7.454 0.390 RESID 69 (L): N 119.481 119.481 119.293 0.188 RESID 69 (L): HA 3.912 3.912 3.753 0.159 RESID 69 (L): C 178.864 178.864 178.677 0.187 RESID 69 (L): CA 57.904 57.904 57.441 0.463 RESID 69 (L): CB 41.052 41.052 40.929 0.123 RESID 69 (L): H 7.819 7.819 7.668 0.151 RESID 70 (N): N 119.633 119.633 118.650 0.983 RESID 70 (N): HA 4.553 4.553 4.591 -0.038 RESID 70 (N): C 177.483 177.483 177.331 0.152 RESID 70 (N): CA 57.125 57.125 56.373 0.752 RESID 70 (N): CB 38.392 38.392 38.008 0.384 RESID 70 (N): H 8.265 8.265 7.873 0.392 RESID 71 (M): N 118.024 118.024 120.133 -2.109 RESID 71 (M): HA 4.201 4.201 4.117 0.084 RESID 71 (M): C 178.279 178.279 178.922 -0.643 RESID 71 (M): CA 59.445 59.445 60.001 -0.556 RESID 71 (M): CB 32.313 32.313 32.524 -0.211 RESID 71 (M): H 8.098 8.098 7.512 0.586 RESID 72 (R): N 121.985 121.985 119.107 2.878 RESID 72 (R): HA 3.981 3.981 3.992 -0.011 RESID 72 (R): C 179.059 179.059 178.674 0.385 RESID 72 (R): CA 59.058 59.058 59.281 -0.223 RESID 72 (R): CB 30.120 30.120 29.441 0.679 RESID 72 (R): H 8.292 8.292 7.919 0.373 RESID 73 (F): N 122.085 122.085 120.807 1.278 RESID 73 (F): HA 4.529 4.529 4.083 0.446 RESID 73 (F): C 177.258 177.258 176.885 0.373 RESID 73 (F): CA 59.248 59.248 60.888 -1.639 RESID 73 (F): CB 39.527 39.527 38.741 0.786 RESID 73 (F): H 8.703 8.703 8.608 0.095 RESID 74 (A): N 119.273 119.273 120.994 -1.721 RESID 74 (A): HA 3.764 3.764 3.756 0.008 RESID 74 (A): C 179.374 179.374 179.523 -0.149 RESID 74 (A): CA 55.324 55.324 55.213 0.111 RESID 74 (A): CB 20.509 20.509 18.377 2.132 RESID 74 (A): H 8.598 8.598 8.495 0.103 RESID 75 (S): N 113.611 113.611 114.326 -0.715 RESID 75 (S): HA 3.636 3.636 4.188 -0.552 RESID 75 (S): CA 61.936 61.936 61.834 0.102 RESID 75 (S): CB 61.869 61.869 62.618 -0.750 RESID 75 (S): H 8.780 8.780 8.164 0.616 RESID 76 (S): N 119.013 119.013 119.237 -0.224 RESID 76 (S): HA 4.310 4.310 4.193 0.117 RESID 76 (S): CA 62.536 62.536 62.066 0.470 RESID 76 (S): CB 62.943 62.943 63.025 -0.082 RESID 76 (S): H 8.210 8.210 8.145 0.065 RESID 77 (M): N 120.105 120.105 120.733 -0.628 RESID 77 (M): HA 4.027 4.027 4.188 -0.161 RESID 77 (M): C 178.354 178.354 177.806 0.548 RESID 77 (M): CA 59.954 59.954 58.849 1.105 RESID 77 (M): CB 34.616 34.616 32.378 2.238 RESID 77 (M): H 8.005 8.005 7.652 0.353 RESID 78 (A): N 121.530 121.530 123.273 -1.743 RESID 78 (A): HA 3.933 3.933 4.015 -0.082 RESID 78 (A): C 178.354 178.354 179.647 -1.293 RESID 78 (A): CA 55.427 55.427 55.740 -0.313 RESID 78 (A): CB 20.344 20.344 17.818 2.526 RESID 78 (A): H 8.550 8.550 8.058 0.492 RESID 79 (E): N 117.137 117.137 118.237 -1.100 RESID 79 (E): HA 3.919 3.919 4.041 -0.122 RESID 79 (E): C 178.894 178.894 179.305 -0.411 RESID 79 (E): CA 59.445 59.445 59.517 -0.072 RESID 79 (E): CB 29.895 29.895 29.302 0.594 RESID 79 (E): H 7.737 7.737 7.752 -0.015 RESID 80 (I): N 118.063 118.063 119.588 -1.525 RESID 80 (I): HA 3.932 3.932 3.711 0.221 RESID 80 (I): C 179.014 179.014 177.547 1.467 RESID 80 (I): CA 63.727 63.727 64.963 -1.236 RESID 80 (I): CB 38.208 38.208 37.919 0.289 RESID 80 (I): H 7.239 7.239 7.302 -0.063 RESID 81 (A): N 121.494 121.494 120.575 0.919 RESID 81 (A): HA 3.961 3.961 4.124 -0.163 RESID 81 (A): C 177.258 177.258 179.718 -2.460 RESID 81 (A): CA 54.668 54.668 54.667 0.001 RESID 81 (A): CB 17.887 17.887 18.882 -0.995 RESID 81 (A): H 8.495 8.495 8.109 0.386 RESID 82 (A): N 116.416 116.416 120.556 -4.140 RESID 82 (A): HA 4.316 4.316 4.110 0.206 RESID 82 (A): C 177.693 177.693 179.166 -1.473 RESID 82 (A): CA 52.630 52.630 53.960 -1.330 RESID 82 (A): CB 19.224 19.224 19.005 0.219 RESID 82 (A): H 8.034 8.034 8.315 -0.281 RESID 83 (S): N 112.672 112.672 115.227 -2.555 RESID 83 (S): HA 4.299 4.299 4.455 -0.156 RESID 83 (S): C 174.856 174.856 173.630 1.226 RESID 83 (S): CA 59.329 59.329 57.441 1.888 RESID 83 (S): CB 63.943 63.943 61.463 2.480 RESID 83 (S): H 7.437 7.437 7.947 -0.510 RESID 84 (E): N 122.890 122.890 123.075 -0.185 RESID 84 (E): HA 4.420 4.420 4.540 -0.120 RESID 84 (E): C 176.597 176.597 176.582 0.015 RESID 84 (E): CA 56.586 56.586 56.009 0.577 RESID 84 (E): CB 30.648 30.648 28.404 2.244 RESID 84 (E): H 8.245 8.245 7.910 0.335 RESID 85 (E): N 122.062 122.062 123.619 -1.557 RESID 85 (E): HA 4.285 4.285 4.135 0.150 RESID 85 (E): C 177.258 177.258 177.566 -0.308 RESID 85 (E): CA 57.128 57.128 57.899 -0.771 RESID 85 (E): CB 30.121 30.121 29.495 0.626 RESID 85 (E): H 8.477 8.477 8.236 0.241 RESID 86 (G): N 110.431 110.431 105.066 5.365 RESID 86 (G): C 174.856 174.856 174.314 0.542 RESID 86 (G): CA 45.654 45.654 44.531 1.123 RESID 86 (G): H 8.563 8.563 8.046 0.517 RESID 87 (G): N 108.508 108.508 109.103 -0.595 RESID 87 (G): C 174.436 174.436 174.639 -0.203 RESID 87 (G): CA 45.396 45.396 44.682 0.714 RESID 87 (G): H 8.274 8.274 7.420 0.854 RESID 88 (G): N 107.821 107.821 107.038 0.783 RESID 88 (G): C 173.325 173.325 173.853 -0.528 RESID 88 (G): CA 44.814 44.814 44.580 0.234 RESID 88 (G): H 8.105 8.105 8.543 -0.438 RESID 89 (S): N 115.747 115.747 114.438 1.309 RESID 89 (S): HA 4.582 4.582 4.015 0.567 RESID 89 (S): C 175.066 175.066 174.139 0.927 RESID 89 (S): CA 57.256 57.256 57.946 -0.690 RESID 89 (S): CB 65.130 65.130 63.208 1.922 RESID 89 (S): H 8.476 8.476 8.104 0.372 RESID 90 (L): N 124.735 124.735 125.297 -0.562 RESID 90 (L): HA 4.106 4.106 4.042 0.064 RESID 90 (L): C 179.434 179.434 178.108 1.326 RESID 90 (L): CA 58.434 58.434 57.931 0.503 RESID 90 (L): CB 41.377 41.377 42.377 -1.000 RESID 90 (L): H 8.860 8.860 8.678 0.182 RESID 91 (S): N 113.851 113.851 114.271 -0.420 RESID 91 (S): C 177.325 177.325 175.255 2.070 RESID 91 (S): CA 61.261 61.261 60.738 0.523 RESID 91 (S): CB 62.010 62.010 62.997 -0.987 RESID 91 (S): H 8.537 8.537 8.655 -0.118 RESID 92 (T): N 120.889 120.889 117.983 2.906 RESID 92 (T): HA 3.993 3.993 4.348 -0.355 RESID 92 (T): C 176.162 176.162 175.772 0.390 RESID 92 (T): CA 66.467 66.467 64.540 1.927 RESID 92 (T): CB 68.285 68.285 69.212 -0.927 RESID 92 (T): H 7.795 7.795 7.428 0.367 RESID 93 (K): N 120.210 120.210 122.762 -2.552 RESID 93 (K): HA 3.798 3.798 3.604 0.194 RESID 93 (K): CA 61.044 61.044 59.919 1.125 RESID 93 (K): CB 33.470 33.470 31.667 1.803 RESID 93 (K): H 8.098 8.098 7.496 0.602 RESID 94 (T): N 111.485 111.485 112.310 -0.825 RESID 94 (T): HA 3.936 3.936 4.175 -0.239 RESID 94 (T): C 177.033 177.033 176.867 0.166 RESID 94 (T): CA 66.974 66.974 65.159 1.815 RESID 94 (T): CB 68.013 68.013 68.627 -0.614 RESID 94 (T): H 8.891 8.891 8.138 0.753 RESID 95 (S): N 118.938 118.938 117.195 1.743 RESID 95 (S): HA 4.394 4.394 4.534 -0.140 RESID 95 (S): C 177.828 177.828 176.222 1.606 RESID 95 (S): CA 61.990 61.990 61.020 0.970 RESID 95 (S): CB 62.580 62.580 63.258 -0.678 RESID 95 (S): H 8.118 8.118 7.802 0.316 RESID 96 (S): N 121.520 121.520 119.952 1.568 RESID 96 (S): HA 4.457 4.457 4.223 0.234 RESID 96 (S): CA 62.695 62.695 62.456 0.239 RESID 96 (S): CB 62.796 62.796 63.211 -0.415 RESID 96 (S): H 8.603 8.603 7.922 0.681 RESID 97 (I): N 122.420 122.420 121.269 1.151 RESID 97 (I): HA 3.792 3.792 3.684 0.108 RESID 97 (I): C 177.693 177.693 177.637 0.056 RESID 97 (I): CA 66.722 66.722 65.580 1.142 RESID 97 (I): CB 38.645 38.645 37.657 0.988 RESID 97 (I): H 8.516 8.516 8.222 0.294 RESID 98 (A): N 122.031 122.031 121.762 0.269 RESID 98 (A): HA 4.063 4.063 4.202 -0.139 RESID 98 (A): C 180.740 180.740 179.900 0.840 RESID 98 (A): CA 56.158 56.158 54.881 1.277 RESID 98 (A): CB 18.347 18.347 18.089 0.258 RESID 98 (A): H 8.437 8.437 8.252 0.185 RESID 99 (S): N 115.676 115.676 115.021 0.655 RESID 99 (S): HA 4.369 4.369 4.202 0.167 RESID 99 (S): C 177.168 177.168 176.377 0.791 RESID 99 (S): CA 61.959 61.959 61.572 0.387 RESID 99 (S): CB 63.160 63.160 62.944 0.215 RESID 99 (S): H 8.611 8.611 7.876 0.735 RESID 100 (A): N 124.275 124.275 124.544 -0.269 RESID 100 (A): HA 4.243 4.243 3.921 0.322 RESID 100 (A): C 181.851 181.851 179.531 2.320 RESID 100 (A): CA 55.321 55.321 54.887 0.434 RESID 100 (A): CB 18.479 18.479 18.116 0.363 RESID 100 (A): H 8.973 8.973 7.811 1.162 RESID 101 (M): N 118.986 118.986 118.615 0.371 RESID 101 (M): HA 4.063 4.063 3.987 0.076 RESID 101 (M): C 177.483 177.483 178.821 -1.338 RESID 101 (M): CA 60.999 60.999 59.959 1.040 RESID 101 (M): CB 34.583 34.583 32.977 1.606 RESID 101 (M): H 9.072 9.072 8.713 0.359 RESID 102 (S): N 116.650 116.650 115.739 0.911 RESID 102 (S): HA 4.370 4.370 4.348 0.022 RESID 102 (S): C 176.357 176.357 176.705 -0.348 RESID 102 (S): CA 63.278 63.278 62.561 0.717 RESID 102 (S): CB 62.523 62.523 62.902 -0.379 RESID 102 (S): H 8.673 8.673 8.580 0.093 RESID 103 (N): N 118.060 118.060 119.769 -1.709 RESID 103 (N): HA 4.477 4.477 4.483 -0.006 RESID 103 (N): C 176.603 176.603 177.141 -0.538 RESID 103 (N): CA 56.564 56.564 55.769 0.795 RESID 103 (N): CB 38.362 38.362 38.306 0.056 RESID 103 (N): H 8.098 8.098 8.296 -0.198 RESID 104 (A): N 122.235 122.235 121.989 0.246 RESID 104 (A): HA 4.255 4.255 3.901 0.354 RESID 104 (A): C 181.701 181.701 179.779 1.922 RESID 104 (A): CA 54.815 54.815 54.646 0.169 RESID 104 (A): CB 18.177 18.177 17.674 0.503 RESID 104 (A): H 7.919 7.919 7.810 0.109 RESID 105 (F): N 119.159 119.159 119.071 0.088 RESID 105 (F): HA 4.401 4.401 4.513 -0.112 RESID 105 (F): C 179.224 179.224 178.213 1.011 RESID 105 (F): CA 63.744 63.744 61.120 2.624 RESID 105 (F): CB 39.417 39.417 38.716 0.701 RESID 105 (F): H 8.615 8.615 8.015 0.600 RESID 106 (L): N 121.765 121.765 119.232 2.533 RESID 106 (L): HA 3.741 3.741 4.040 -0.299 RESID 106 (L): C 179.074 179.074 179.488 -0.414 RESID 106 (L): CA 59.086 59.086 58.616 0.470 RESID 106 (L): CB 41.265 41.265 41.302 -0.037 RESID 106 (L): H 8.259 8.259 7.899 0.360 RESID 107 (Q): N 114.755 114.755 116.784 -2.029 RESID 107 (Q): HA 4.189 4.189 4.233 -0.044 RESID 107 (Q): C 176.822 176.822 177.875 -1.053 RESID 107 (Q): CA 57.461 57.461 58.103 -0.642 RESID 107 (Q): CB 29.393 29.393 28.441 0.952 RESID 107 (Q): H 8.176 8.176 7.816 0.360 RESID 108 (T): N 108.074 108.074 113.048 -4.974 RESID 108 (T): HA 4.517 4.517 4.356 0.161 RESID 108 (T): C 175.952 175.952 175.889 0.063 RESID 108 (T): CA 62.526 62.526 64.610 -2.084 RESID 108 (T): CB 70.320 70.320 69.088 1.232 RESID 108 (T): H 7.740 7.740 7.897 -0.157 RESID 109 (T): N 113.029 113.029 113.400 -0.371 RESID 109 (T): HA 4.620 4.620 4.471 0.149 RESID 109 (T): C 176.162 176.162 175.788 0.374 RESID 109 (T): CA 62.255 62.255 62.094 0.161 RESID 109 (T): CB 70.768 70.768 69.997 0.771 RESID 109 (T): H 8.869 8.869 7.915 0.954 RESID 110 (G): N 109.433 109.433 110.221 -0.788 RESID 110 (G): C 172.889 172.889 173.715 -0.826 RESID 110 (G): CA 45.555 45.555 45.705 -0.149 RESID 110 (G): H 8.298 8.298 8.419 -0.121 RESID 111 (V): N 119.167 119.167 118.571 0.596 RESID 111 (V): HA 4.266 4.266 4.345 -0.079 RESID 111 (V): C 174.421 174.421 174.725 -0.304 RESID 111 (V): CA 60.783 60.783 60.876 -0.093 RESID 111 (V): CB 35.394 35.394 35.717 -0.323 RESID 111 (V): H 7.786 7.786 7.526 0.260 RESID 112 (V): N 124.920 124.920 123.756 1.164 RESID 112 (V): HA 3.251 3.251 4.000 -0.749 RESID 112 (V): C 174.646 174.646 174.215 0.431 RESID 112 (V): CA 64.409 64.409 60.071 4.338 RESID 112 (V): CB 32.626 32.626 35.143 -2.517 RESID 112 (V): H 8.721 8.721 8.168 0.553 RESID 113 (N): HA 4.505 4.505 4.581 -0.076 RESID 113 (N): CA 50.080 50.080 51.800 -1.720 RESID 113 (N): CB 36.910 36.910 38.181 -1.271 RESID 114 (Q): N 123.939 123.939 128.587 -4.648 RESID 114 (Q): HA 3.944 3.944 4.350 -0.406 RESID 114 (Q): C 174.811 174.811 175.294 -0.483 RESID 114 (Q): CA 59.348 59.348 60.185 -0.837 RESID 114 (Q): CB 26.505 26.505 26.989 -0.484 RESID 114 (Q): H 8.368 8.368 8.399 -0.031 RESID 115 (P): HA 4.243 4.243 4.146 0.097 RESID 115 (P): CA 66.602 66.602 66.244 0.358 RESID 115 (P): CB 31.215 31.215 31.324 -0.109 RESID 116 (F): N 117.612 117.612 117.484 0.128 RESID 116 (F): HA 4.209 4.209 4.580 -0.371 RESID 116 (F): C 176.597 176.597 177.894 -1.297 RESID 116 (F): CA 61.261 61.261 61.285 -0.024 RESID 116 (F): CB 39.506 39.506 39.603 -0.097 RESID 116 (F): H 7.249 7.249 8.373 -1.124 RESID 117 (I): N 119.233 119.233 120.084 -0.851 RESID 117 (I): HA 3.537 3.537 3.768 -0.231 RESID 117 (I): C 178.789 178.789 177.826 0.963 RESID 117 (I): CA 65.677 65.677 65.419 0.258 RESID 117 (I): CB 38.125 38.125 37.684 0.442 RESID 117 (I): H 7.652 7.652 7.738 -0.086 RESID 118 (N): N 119.875 119.875 119.124 0.751 RESID 118 (N): HA 4.304 4.304 4.567 -0.263 RESID 118 (N): C 177.033 177.033 178.498 -1.465 RESID 118 (N): CA 55.716 55.716 55.987 -0.271 RESID 118 (N): CB 37.423 37.423 37.893 -0.470 RESID 118 (N): H 8.975 8.975 8.572 0.403 RESID 119 (E): N 121.029 121.029 121.001 0.028 RESID 119 (E): HA 4.026 4.026 4.028 -0.002 RESID 119 (E): C 178.564 178.564 178.744 -0.180 RESID 119 (E): CA 59.426 59.426 59.148 0.278 RESID 119 (E): CB 29.646 29.646 29.535 0.111 RESID 119 (E): H 8.120 8.120 7.549 0.571 RESID 120 (I): N 117.654 117.654 119.369 -1.715 RESID 120 (I): HA 3.734 3.734 3.824 -0.090 RESID 120 (I): C 178.279 178.279 178.389 -0.110 RESID 120 (I): CA 62.756 62.756 65.091 -2.335 RESID 120 (I): CB 35.645 35.645 37.984 -2.339 RESID 120 (I): H 8.077 8.077 7.660 0.417 RESID 121 (T): N 112.585 112.585 114.884 -2.299 RESID 121 (T): HA 3.753 3.753 4.016 -0.263 RESID 121 (T): C 177.258 177.258 176.787 0.471 RESID 121 (T): CA 67.090 67.090 66.230 0.860 RESID 121 (T): CB 68.254 68.254 68.383 -0.129 RESID 121 (T): H 8.640 8.640 8.307 0.333 RESID 122 (Q): N 123.063 123.063 119.487 3.576 RESID 122 (Q): HA 4.091 4.091 4.257 -0.166 RESID 122 (Q): C 179.014 179.014 177.687 1.327 RESID 122 (Q): CA 59.192 59.192 57.780 1.412 RESID 122 (Q): CB 28.020 28.020 28.212 -0.192 RESID 122 (Q): H 8.111 8.111 7.777 0.334 RESID 123 (L): N 120.494 120.494 119.454 1.040 RESID 123 (L): HA 3.841 3.841 4.213 -0.372 RESID 123 (L): C 178.354 178.354 178.520 -0.166 RESID 123 (L): CA 58.005 58.005 56.378 1.627 RESID 123 (L): CB 42.580 42.580 42.817 -0.237 RESID 123 (L): H 8.131 8.131 7.516 0.615 RESID 124 (V): N 118.543 118.543 121.659 -3.116 RESID 124 (V): HA 3.560 3.560 3.643 -0.083 RESID 124 (V): C 177.453 177.453 178.560 -1.107 RESID 124 (V): CA 67.297 67.297 67.187 0.110 RESID 124 (V): CB 31.526 31.526 31.680 -0.155 RESID 124 (V): H 8.732 8.732 8.795 -0.063 RESID 125 (S): N 112.449 112.449 113.429 -0.980 RESID 125 (S): HA 4.044 4.044 4.119 -0.075 RESID 125 (S): C 175.937 175.937 176.188 -0.251 RESID 125 (S): CA 62.356 62.356 61.546 0.810 RESID 125 (S): CB 62.890 62.890 62.916 -0.027 RESID 125 (S): H 7.863 7.863 7.645 0.218 RESID 126 (M): N 120.797 120.797 121.367 -0.570 RESID 126 (M): HA 4.051 4.051 4.059 -0.008 RESID 126 (M): C 179.254 179.254 178.245 1.009 RESID 126 (M): CA 58.939 58.939 59.037 -0.098 RESID 126 (M): CB 32.625 32.625 32.366 0.259 RESID 126 (M): H 8.033 8.033 7.667 0.366 RESID 127 (F): N 118.244 118.244 117.173 1.071 RESID 127 (F): HA 4.398 4.398 4.245 0.153 RESID 127 (F): C 178.128 178.128 177.568 0.560 RESID 127 (F): CA 59.991 59.991 60.871 -0.880 RESID 127 (F): CB 38.584 38.584 38.215 0.369 RESID 127 (F): H 8.753 8.753 8.256 0.497 RESID 128 (A): N 120.518 120.518 121.533 -1.015 RESID 128 (A): HA 4.152 4.152 4.155 -0.003 RESID 128 (A): C 178.789 178.789 179.968 -1.179 RESID 128 (A): CA 54.570 54.570 54.202 0.368 RESID 128 (A): CB 19.373 19.373 19.030 0.342 RESID 128 (A): H 8.681 8.681 8.192 0.489 RESID 129 (Q): N 115.315 115.315 118.664 -3.349 RESID 129 (Q): HA 4.197 4.197 4.018 0.179 RESID 129 (Q): C 177.258 177.258 178.065 -0.807 RESID 129 (Q): CA 57.519 57.519 58.329 -0.810 RESID 129 (Q): CB 29.271 29.271 28.560 0.711 RESID 129 (Q): H 7.835 7.835 8.151 -0.316 RESID 130 (A): N 121.556 121.556 121.447 0.109 RESID 130 (A): HA 4.285 4.285 4.177 0.108 RESID 130 (A): C 178.564 178.564 178.878 -0.314 RESID 130 (A): CA 53.823 53.823 54.141 -0.318 RESID 130 (A): CB 19.058 19.058 18.514 0.544 RESID 130 (A): H 7.758 7.758 7.851 -0.093 RESID 131 (G): N 105.780 105.780 104.193 1.587 RESID 131 (G): C 173.970 173.970 174.773 -0.803 RESID 131 (G): CA 45.702 45.702 45.593 0.109 RESID 131 (G): H 8.222 8.222 8.208 0.014 RESID 132 (M): N 118.358 118.358 119.971 -1.613 RESID 132 (M): HA 4.540 4.540 4.368 0.172 RESID 132 (M): C 175.952 175.952 177.345 -1.393 RESID 132 (M): CA 55.611 55.611 57.415 -1.804 RESID 132 (M): CB 33.473 33.473 33.796 -0.323 RESID 132 (M): H 7.763 7.763 7.795 -0.032 RESID 133 (N): N 119.002 119.002 117.965 1.037 RESID 133 (N): HA 4.725 4.725 4.946 -0.221 RESID 133 (N): C 174.646 174.646 173.806 0.840 RESID 133 (N): CA 53.512 53.512 52.472 1.040 RESID 133 (N): CB 39.301 39.301 39.739 -0.438 RESID 133 (N): H 8.289 8.289 7.739 0.550 RESID 134 (D): N 120.907 120.907 120.268 0.639 RESID 134 (D): HA 4.659 4.659 4.580 0.079 RESID 134 (D): C 176.162 176.162 175.323 0.839 RESID 134 (D): CA 54.379 54.379 55.167 -0.788 RESID 134 (D): CB 41.291 41.291 40.220 1.071 RESID 134 (D): H 8.364 8.364 8.732 -0.368 RESID 135 (V): N 119.971 119.971 123.915 -3.944 RESID 135 (V): HA 4.214 4.214 4.267 -0.053 RESID 135 (V): C 176.162 176.162 174.946 1.216 RESID 135 (V): CA 62.157 62.157 61.965 0.192 RESID 135 (V): CB 32.644 32.644 33.427 -0.783 RESID 135 (V): H 8.118 8.118 7.783 0.335 RESID 136 (S): N 119.918 119.918 119.630 0.288 RESID 136 (S): HA 4.462 4.462 4.683 -0.221 RESID 136 (S): C 173.325 173.325 173.312 0.013 RESID 136 (S): CA 58.342 58.342 58.160 0.182 RESID 136 (S): CB 64.041 64.041 62.533 1.508 RESID 136 (S): H 8.410 8.410 8.460 -0.050 N HA C CA CB H RESID 4 (N): 5.496 0.020 3.717 0.570 2.275 -0.505 RESID 6 (H): ----- 0.245 ----- 1.183 2.366 ----- RESID 7 (T): -7.892 0.078 0.615 -0.583 2.093 -0.009 RESID 8 (T): -5.253 -0.201 -0.857 -0.556 -1.572 0.308 RESID 9 (P): ----- -0.152 ----- -0.621 -0.294 ----- RESID 10 (W): -2.852 0.251 -0.871 -0.944 1.696 -0.364 RESID 11 (T): -6.224 -0.181 -0.624 -0.481 -0.253 -0.314 RESID 12 (N): -1.454 -0.023 -0.836 0.132 -0.422 -0.439 RESID 13 (P): ----- -0.143 ----- -0.531 0.378 ----- RESID 14 (G): 1.495 ----- -0.643 0.503 ----- -0.080 RESID 15 (L): 0.713 0.226 -0.394 -0.130 0.372 0.089 RESID 16 (A): 0.718 0.043 -0.539 0.834 1.173 0.594 RESID 17 (E): -2.078 -0.064 -1.132 -0.219 0.444 -0.117 RESID 18 (N): 0.723 0.042 0.459 -0.058 -0.527 -0.032 RESID 19 (F): -1.950 -0.245 -0.469 0.264 0.283 0.859 RESID 20 (M): 1.271 0.273 0.041 0.284 0.855 0.149 RESID 21 (N): -0.870 0.091 0.462 -0.625 -0.705 0.396 RESID 22 (S): -0.264 0.016 1.959 0.508 -0.121 -0.458 RESID 23 (F): 0.304 -0.071 -1.086 -0.808 -0.293 0.680 RESID 24 (M): 0.431 -0.040 0.926 -0.745 -0.539 0.109 RESID 25 (Q): 1.516 -0.071 1.074 -0.078 -0.007 0.049 RESID 26 (G): 0.670 ----- -0.412 1.021 ----- 0.352 RESID 27 (L): -1.298 -0.162 -0.234 0.149 1.117 0.071 RESID 28 (S): -3.914 -0.091 -1.026 0.296 0.268 -0.713 RESID 29 (S): -0.941 0.159 -0.047 -0.562 0.657 -0.181 RESID 30 (M): -0.427 0.112 -0.053 2.264 0.225 0.079 RESID 31 (P): ----- 0.191 ----- -0.455 1.316 ----- RESID 32 (G): -4.079 ----- -0.621 0.302 ----- 0.313 RESID 33 (F): -2.234 0.186 1.330 -0.938 0.427 0.459 RESID 34 (T): 1.531 -0.080 0.451 0.431 -0.490 0.774 RESID 35 (A): -1.014 -0.088 1.076 0.490 -0.707 0.125 RESID 36 (S): -1.324 0.155 0.438 0.025 -0.530 0.050 RESID 37 (Q): 0.192 0.084 0.706 -0.447 0.696 -0.746 RESID 38 (L): -0.803 -0.089 0.939 -0.711 -0.829 -0.387 RESID 39 (D): 2.725 0.116 1.058 -0.748 -0.467 -0.043 RESID 40 (D): 2.070 0.076 1.115 0.200 -0.502 0.542 RESID 41 (M): 1.793 0.130 -0.849 -0.816 -0.804 0.418 RESID 42 (S): 2.921 0.131 0.578 0.275 -0.220 0.220 RESID 43 (T): 0.122 -0.046 0.375 0.232 -0.262 0.371 RESID 44 (I): 1.099 0.023 0.469 2.363 1.708 -0.660 RESID 45 (A): 2.306 0.152 -0.340 0.816 0.601 0.334 RESID 46 (Q): -0.976 0.005 0.441 0.614 0.556 0.335 RESID 47 (S): -0.452 0.091 0.932 -0.012 0.589 0.679 RESID 48 (M): -0.747 0.074 0.320 -0.180 -0.797 0.789 RESID 49 (V): -1.053 -0.133 -0.228 1.126 0.084 -0.211 RESID 50 (Q): 0.386 0.041 0.780 0.378 0.097 -0.227 RESID 51 (S): 0.971 0.037 -0.049 0.487 0.201 0.993 RESID 52 (I): 0.460 0.015 1.142 -0.631 0.474 0.250 RESID 53 (Q): 0.781 -0.042 0.276 0.430 -0.021 0.134 RESID 54 (S): -0.166 0.040 0.116 0.064 0.373 0.647 RESID 55 (L): -0.571 0.040 0.879 -0.318 0.753 0.091 RESID 56 (A): 2.604 -0.001 2.703 0.727 -0.575 -0.373 RESID 57 (A): 0.960 -0.108 0.193 0.691 -1.005 0.521 RESID 58 (Q): -3.018 0.034 -0.002 0.068 0.419 -0.711 RESID 59 (G): 0.458 ----- 0.249 0.677 ----- 0.114 RESID 60 (R): -0.652 0.039 -0.153 1.127 0.989 -0.179 RESID 61 (T): 2.628 0.429 -0.594 0.774 0.540 -0.106 RESID 62 (S): -0.733 0.006 -0.728 1.930 -0.952 -0.114 RESID 63 (P): ----- 0.144 ----- 0.300 0.352 ----- RESID 64 (N): ----- -0.045 ----- 1.024 -0.273 ----- RESID 65 (K): -0.418 0.047 0.435 -0.832 -0.152 -0.097 RESID 66 (L): 0.105 -0.043 0.102 0.172 -0.315 0.270 RESID 67 (Q): 1.555 0.074 0.877 0.356 0.579 -0.452 RESID 68 (A): 0.573 -0.012 1.130 1.038 -0.187 0.390 RESID 69 (L): 0.188 0.159 0.187 0.463 0.123 0.151 RESID 70 (N): 0.983 -0.038 0.152 0.752 0.384 0.392 RESID 71 (M): -2.109 0.084 -0.643 -0.556 -0.211 0.586 RESID 72 (R): 2.878 -0.011 0.385 -0.223 0.679 0.373 RESID 73 (F): 1.278 0.446 0.373 -1.639 0.786 0.095 RESID 74 (A): -1.721 0.008 -0.149 0.111 2.132 0.103 RESID 75 (S): -0.715 -0.552 ----- 0.102 -0.750 0.616 RESID 76 (S): -0.224 0.117 ----- 0.470 -0.082 0.065 RESID 77 (M): -0.628 -0.161 0.548 1.105 2.238 0.353 RESID 78 (A): -1.743 -0.082 -1.293 -0.313 2.526 0.492 RESID 79 (E): -1.100 -0.122 -0.411 -0.072 0.594 -0.015 RESID 80 (I): -1.525 0.221 1.467 -1.236 0.289 -0.063 RESID 81 (A): 0.919 -0.163 -2.460 0.001 -0.995 0.386 RESID 82 (A): -4.140 0.206 -1.473 -1.330 0.219 -0.281 RESID 83 (S): -2.555 -0.156 1.226 1.888 2.480 -0.510 RESID 84 (E): -0.185 -0.120 0.015 0.577 2.244 0.335 RESID 85 (E): -1.557 0.150 -0.308 -0.771 0.626 0.241 RESID 86 (G): 5.365 ----- 0.542 1.123 ----- 0.517 RESID 87 (G): -0.595 ----- -0.203 0.714 ----- 0.854 RESID 88 (G): 0.783 ----- -0.528 0.234 ----- -0.438 RESID 89 (S): 1.309 0.567 0.927 -0.690 1.922 0.372 RESID 90 (L): -0.562 0.064 1.326 0.503 -1.000 0.182 RESID 91 (S): -0.420 ----- 2.070 0.523 -0.987 -0.118 RESID 92 (T): 2.906 -0.355 0.390 1.927 -0.927 0.367 RESID 93 (K): -2.552 0.194 ----- 1.125 1.803 0.602 RESID 94 (T): -0.825 -0.239 0.166 1.815 -0.614 0.753 RESID 95 (S): 1.743 -0.140 1.606 0.970 -0.678 0.316 RESID 96 (S): 1.568 0.234 ----- 0.239 -0.415 0.681 RESID 97 (I): 1.151 0.108 0.056 1.142 0.988 0.294 RESID 98 (A): 0.269 -0.139 0.840 1.277 0.258 0.185 RESID 99 (S): 0.655 0.167 0.791 0.387 0.215 0.735 RESID 100 (A): -0.269 0.322 2.320 0.434 0.363 1.162 RESID 101 (M): 0.371 0.076 -1.338 1.040 1.606 0.359 RESID 102 (S): 0.911 0.022 -0.348 0.717 -0.379 0.093 RESID 103 (N): -1.709 -0.006 -0.538 0.795 0.056 -0.198 RESID 104 (A): 0.246 0.354 1.922 0.169 0.503 0.109 RESID 105 (F): 0.088 -0.112 1.011 2.624 0.701 0.600 RESID 106 (L): 2.533 -0.299 -0.414 0.470 -0.037 0.360 RESID 107 (Q): -2.029 -0.044 -1.053 -0.642 0.952 0.360 RESID 108 (T): -4.974 0.161 0.063 -2.084 1.232 -0.157 RESID 109 (T): -0.371 0.149 0.374 0.161 0.771 0.954 RESID 110 (G): -0.788 ----- -0.826 -0.149 ----- -0.121 RESID 111 (V): 0.596 -0.079 -0.304 -0.093 -0.323 0.260 RESID 112 (V): 1.164 -0.749 0.431 4.338 -2.517 0.553 RESID 113 (N): ----- -0.076 ----- -1.720 -1.271 ----- RESID 114 (Q): -4.648 -0.406 -0.483 -0.837 -0.484 -0.031 RESID 115 (P): ----- 0.097 ----- 0.358 -0.109 ----- RESID 116 (F): 0.128 -0.371 -1.297 -0.024 -0.097 -1.124 RESID 117 (I): -0.851 -0.231 0.963 0.258 0.442 -0.086 RESID 118 (N): 0.751 -0.263 -1.465 -0.271 -0.470 0.403 RESID 119 (E): 0.028 -0.002 -0.180 0.278 0.111 0.571 RESID 120 (I): -1.715 -0.090 -0.110 -2.335 -2.339 0.417 RESID 121 (T): -2.299 -0.263 0.471 0.860 -0.129 0.333 RESID 122 (Q): 3.576 -0.166 1.327 1.412 -0.192 0.334 RESID 123 (L): 1.040 -0.372 -0.166 1.627 -0.237 0.615 RESID 124 (V): -3.116 -0.083 -1.107 0.110 -0.155 -0.063 RESID 125 (S): -0.980 -0.075 -0.251 0.810 -0.027 0.218 RESID 126 (M): -0.570 -0.008 1.009 -0.098 0.259 0.366 RESID 127 (F): 1.071 0.153 0.560 -0.880 0.369 0.497 RESID 128 (A): -1.015 -0.003 -1.179 0.368 0.342 0.489 RESID 129 (Q): -3.349 0.179 -0.807 -0.810 0.711 -0.316 RESID 130 (A): 0.109 0.108 -0.314 -0.318 0.544 -0.093 RESID 131 (G): 1.587 ----- -0.803 0.109 ----- 0.014 RESID 132 (M): -1.613 0.172 -1.393 -1.804 -0.323 -0.032 RESID 133 (N): 1.037 -0.221 0.840 1.040 -0.438 0.550 RESID 134 (D): 0.639 0.079 0.839 -0.788 1.071 -0.368 RESID 135 (V): -3.944 -0.053 1.216 0.192 -0.783 0.335 RESID 136 (S): 0.288 -0.221 0.013 0.182 1.508 -0.050 DATA CS_STAT_INFO N RMS: 2.079 ppm Count: 124 Average Difference: 0.269 +/- 2.070 ppm DATA CS_STAT_INFO HA RMS: 0.204 ppm Count: 140 Average Difference: -0.019 +/- 0.204 ppm DATA CS_STAT_INFO C RMS: 0.957 ppm Count: 120 Average Difference: -0.168 +/- 0.946 ppm DATA CS_STAT_INFO CA RMS: 0.953 ppm Count: 133 Average Difference: -0.217 +/- 0.931 ppm DATA CS_STAT_INFO CB RMS: 0.949 ppm Count: 123 Average Difference: -0.213 +/- 0.929 ppm DATA CS_STAT_INFO HN RMS: 0.436 ppm Count: 124 Average Difference: -0.169 +/- 0.404 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 3 (G): CA 45.200 45.200 44.808 0.392 RESID 4 (N): N 124.083 124.083 123.754 0.329 RESID 4 (N): HA 4.530 4.530 4.653 -0.123 RESID 4 (N): C 179.449 179.449 175.204 4.245 RESID 4 (N): CA 54.803 54.803 54.256 0.547 RESID 4 (N): CB 41.106 41.106 38.881 2.225 RESID 4 (N): H 7.981 7.981 8.435 -0.454 RESID 6 (H): HA 4.693 4.693 4.717 -0.024 RESID 6 (H): CA 56.115 56.115 55.032 1.083 RESID 6 (H): CB 31.011 31.011 30.993 0.018 RESID 7 (T): N 115.238 115.238 124.508 -9.270 RESID 7 (T): HA 4.318 4.318 4.186 0.132 RESID 7 (T): C 173.970 173.970 173.447 0.523 RESID 7 (T): CA 62.099 62.099 62.961 -0.862 RESID 7 (T): CB 69.779 69.779 67.836 1.943 RESID 7 (T): H 8.120 8.120 8.312 -0.192 RESID 8 (T): N 115.713 115.713 122.058 -6.345 RESID 8 (T): HA 4.146 4.146 4.246 -0.100 RESID 8 (T): C 172.664 172.664 172.984 -0.320 RESID 8 (T): CA 58.349 58.349 58.944 -0.595 RESID 8 (T): CB 69.219 69.219 70.532 -1.313 RESID 8 (T): H 7.977 7.977 7.758 0.219 RESID 9 (P): HA 3.939 3.939 4.039 -0.100 RESID 9 (P): CA 62.965 62.965 63.928 -0.963 RESID 9 (P): CB 30.610 30.610 30.818 -0.208 RESID 10 (W): N 111.487 111.487 115.645 -4.158 RESID 10 (W): HA 4.899 4.899 4.624 0.275 RESID 10 (W): C 175.817 175.817 176.512 -0.695 RESID 10 (W): CA 54.292 54.292 55.475 -1.183 RESID 10 (W): CB 31.219 31.219 28.682 2.537 RESID 10 (W): H 6.681 6.681 7.251 -0.570 RESID 11 (T): N 106.120 106.120 113.272 -7.152 RESID 11 (T): HA 3.905 3.905 4.126 -0.221 RESID 11 (T): C 173.970 173.970 175.091 -1.121 RESID 11 (T): CA 63.937 63.937 63.913 0.024 RESID 11 (T): CB 69.242 69.242 68.989 0.253 RESID 11 (T): H 7.189 7.189 7.283 -0.094 RESID 12 (N): N 116.403 116.403 119.335 -2.932 RESID 12 (N): HA 5.115 5.115 5.216 -0.101 RESID 12 (N): C 172.889 172.889 174.193 -1.304 RESID 12 (N): CA 51.276 51.276 50.457 0.819 RESID 12 (N): CB 40.474 40.474 39.029 1.445 RESID 12 (N): H 7.282 7.282 7.981 -0.699 RESID 13 (P): HA 4.210 4.210 4.266 -0.056 RESID 13 (P): CA 65.516 65.516 66.332 -0.816 RESID 13 (P): CB 32.418 32.418 31.962 0.456 RESID 14 (G): N 108.796 108.796 104.912 3.884 RESID 14 (G): C 175.952 175.952 176.552 -0.600 RESID 14 (G): CA 47.073 47.073 46.987 0.086 RESID 14 (G): H 8.363 8.363 8.664 -0.301 RESID 15 (L): N 124.473 124.473 123.009 1.464 RESID 15 (L): HA 4.335 4.335 4.156 0.179 RESID 15 (L): C 178.564 178.564 178.370 0.194 RESID 15 (L): CA 57.402 57.402 56.774 0.628 RESID 15 (L): CB 41.600 41.600 41.581 0.019 RESID 15 (L): H 7.890 7.890 7.326 0.564 RESID 16 (A): N 121.371 121.371 122.359 -0.988 RESID 16 (A): HA 4.000 4.000 4.195 -0.195 RESID 16 (A): C 179.104 179.104 179.688 -0.584 RESID 16 (A): CA 56.360 56.360 55.207 1.153 RESID 16 (A): CB 19.351 19.351 18.776 0.575 RESID 16 (A): H 8.429 8.429 8.056 0.373 RESID 17 (E): N 117.199 117.199 117.708 -0.509 RESID 17 (E): HA 3.964 3.964 3.956 0.008 RESID 17 (E): C 177.993 177.993 178.951 -0.958 RESID 17 (E): CA 59.543 59.543 59.187 0.356 RESID 17 (E): CB 29.932 29.932 29.227 0.705 RESID 17 (E): H 8.030 8.030 8.568 -0.538 RESID 18 (N): N 118.433 118.433 118.691 -0.258 RESID 18 (N): HA 4.546 4.546 4.542 0.004 RESID 18 (N): C 178.347 178.347 177.457 0.890 RESID 18 (N): CA 56.226 56.226 56.512 -0.286 RESID 18 (N): CB 38.124 38.124 38.794 -0.670 RESID 18 (N): H 8.075 8.075 7.864 0.211 RESID 19 (F): N 122.078 122.078 123.891 -1.813 RESID 19 (F): HA 3.881 3.881 4.112 -0.231 RESID 19 (F): C 176.837 176.837 177.274 -0.437 RESID 19 (F): CA 62.230 62.230 61.632 0.598 RESID 19 (F): CB 39.450 39.450 39.015 0.435 RESID 19 (F): H 9.623 9.623 8.520 1.103 RESID 20 (M): N 118.264 118.264 116.996 1.268 RESID 20 (M): HA 4.424 4.424 3.960 0.464 RESID 20 (M): C 178.924 178.924 178.855 0.069 RESID 20 (M): CA 57.480 57.480 57.544 -0.064 RESID 20 (M): CB 31.929 31.929 31.144 0.785 RESID 20 (M): H 8.865 8.865 8.372 0.493 RESID 21 (N): N 118.455 118.455 119.434 -0.979 RESID 21 (N): HA 4.542 4.542 4.493 0.049 RESID 21 (N): C 178.249 178.249 177.814 0.435 RESID 21 (N): CA 56.305 56.305 57.115 -0.810 RESID 21 (N): CB 37.916 37.916 38.619 -0.703 RESID 21 (N): H 8.453 8.453 8.017 0.436 RESID 22 (S): N 116.036 116.036 116.486 -0.450 RESID 22 (S): HA 4.196 4.196 4.151 0.045 RESID 22 (S): C 178.143 178.143 176.294 1.849 RESID 22 (S): CA 62.256 62.256 61.780 0.476 RESID 22 (S): CB 62.870 62.870 63.022 -0.152 RESID 22 (S): H 7.959 7.959 8.300 -0.341 RESID 23 (F): N 124.987 124.987 124.425 0.562 RESID 23 (F): HA 4.005 4.005 4.185 -0.180 RESID 23 (F): C 175.652 175.652 177.103 -1.451 RESID 23 (F): CA 60.525 60.525 61.070 -0.545 RESID 23 (F): CB 38.899 38.899 38.854 0.045 RESID 23 (F): H 9.045 9.045 8.364 0.681 RESID 24 (M): N 117.260 117.260 118.658 -1.398 RESID 24 (M): HA 4.040 4.040 3.804 0.236 RESID 24 (M): C 179.797 179.797 178.032 1.765 RESID 24 (M): CA 56.047 56.047 56.909 -0.862 RESID 24 (M): CB 30.308 30.308 32.153 -1.845 RESID 24 (M): H 8.302 8.302 8.042 0.260 RESID 25 (Q): N 120.167 120.167 118.521 1.646 RESID 25 (Q): HA 3.985 3.985 4.047 -0.062 RESID 25 (Q): C 179.870 179.870 178.785 1.085 RESID 25 (Q): CA 59.136 59.136 59.123 0.013 RESID 25 (Q): CB 28.234 28.234 28.125 0.109 RESID 25 (Q): H 8.038 8.038 8.398 -0.360 RESID 26 (G): N 107.636 107.636 106.790 0.846 RESID 26 (G): C 176.387 176.387 176.496 -0.109 RESID 26 (G): CA 46.911 46.911 45.901 1.010 RESID 26 (G): H 8.095 8.095 7.735 0.360 RESID 27 (L): N 122.877 122.877 123.646 -0.769 RESID 27 (L): HA 3.783 3.783 4.008 -0.225 RESID 27 (L): C 178.564 178.564 178.433 0.131 RESID 27 (L): CA 57.262 57.262 56.681 0.581 RESID 27 (L): CB 42.076 42.076 41.729 0.347 RESID 27 (L): H 8.369 8.369 7.992 0.377 RESID 28 (S): N 109.474 109.474 114.840 -5.366 RESID 28 (S): HA 4.138 4.138 4.315 -0.177 RESID 28 (S): C 174.421 174.421 175.168 -0.747 RESID 28 (S): CA 61.153 61.153 60.641 0.512 RESID 28 (S): CB 63.320 63.320 62.595 0.725 RESID 28 (S): H 7.527 7.527 8.494 -0.967 RESID 29 (S): N 114.550 114.550 115.701 -1.151 RESID 29 (S): HA 4.734 4.734 4.564 0.170 RESID 29 (S): C 173.970 173.970 173.482 0.488 RESID 29 (S): CA 57.927 57.927 58.610 -0.683 RESID 29 (S): CB 64.500 64.500 63.981 0.519 RESID 29 (S): H 7.449 7.449 7.690 -0.241 RESID 30 (M): N 122.420 122.420 122.143 0.277 RESID 30 (M): HA 4.952 4.952 4.887 0.065 RESID 30 (M): C 174.195 174.195 174.386 -0.191 RESID 30 (M): CA 53.638 53.638 51.625 2.013 RESID 30 (M): CB 32.305 32.305 31.934 0.371 RESID 30 (M): H 7.674 7.674 7.725 -0.051 RESID 31 (P): HA 4.669 4.669 4.555 0.114 RESID 31 (P): CA 62.880 62.880 62.919 -0.039 RESID 31 (P): CB 32.742 32.742 32.474 0.268 RESID 32 (G): N 106.222 106.222 105.464 0.758 RESID 32 (G): C 172.454 172.454 173.399 -0.945 RESID 32 (G): CA 45.608 45.608 44.991 0.617 RESID 32 (G): H 8.415 8.415 8.597 -0.182 RESID 33 (F): N 116.404 116.404 118.209 -1.805 RESID 33 (F): HA 5.167 5.167 5.447 -0.280 RESID 33 (F): C 176.387 176.387 175.251 1.136 RESID 33 (F): CA 56.750 56.750 56.718 0.032 RESID 33 (F): CB 42.080 42.080 42.059 0.022 RESID 33 (F): H 7.871 7.871 7.518 0.353 RESID 34 (T): N 113.684 113.684 115.786 -2.102 RESID 34 (T): HA 4.545 4.545 4.639 -0.094 RESID 34 (T): C 175.066 175.066 175.689 -0.623 RESID 34 (T): CA 60.339 60.339 59.111 1.228 RESID 34 (T): CB 70.381 70.381 71.583 -1.202 RESID 34 (T): H 8.899 8.899 8.838 0.061 RESID 35 (A): N 122.927 122.927 127.683 -4.756 RESID 35 (A): HA 4.092 4.092 4.043 0.049 RESID 35 (A): C 180.755 180.755 179.430 1.325 RESID 35 (A): CA 55.827 55.827 55.407 0.420 RESID 35 (A): CB 18.098 18.098 18.805 -0.707 RESID 35 (A): H 8.864 8.864 8.793 0.071 RESID 36 (S): N 112.708 112.708 113.707 -0.999 RESID 36 (S): HA 4.276 4.276 4.085 0.191 RESID 36 (S): C 177.033 177.033 176.979 0.054 RESID 36 (S): CA 61.403 61.403 61.218 0.185 RESID 36 (S): CB 62.371 62.371 63.058 -0.687 RESID 36 (S): H 8.389 8.389 8.248 0.141 RESID 37 (Q): N 121.595 121.595 121.316 0.279 RESID 37 (Q): HA 4.272 4.272 4.214 0.058 RESID 37 (Q): C 179.149 179.149 178.353 0.796 RESID 37 (Q): CA 58.638 58.638 58.453 0.185 RESID 37 (Q): CB 29.123 29.123 29.051 0.072 RESID 37 (Q): H 7.621 7.621 7.719 -0.098 RESID 38 (L): N 119.852 119.852 120.892 -1.040 RESID 38 (L): HA 3.838 3.838 3.821 0.017 RESID 38 (L): C 179.675 179.675 179.017 0.658 RESID 38 (L): CA 57.929 57.929 58.044 -0.115 RESID 38 (L): CB 40.918 40.918 41.585 -0.667 RESID 38 (L): H 8.341 8.341 8.270 0.071 RESID 39 (D): N 122.065 122.065 119.090 2.975 RESID 39 (D): HA 4.439 4.439 4.293 0.146 RESID 39 (D): C 179.224 179.224 178.320 0.904 RESID 39 (D): CA 57.710 57.710 57.886 -0.176 RESID 39 (D): CB 40.245 40.245 40.767 -0.522 RESID 39 (D): H 7.955 7.955 8.445 -0.490 RESID 40 (D): N 121.957 121.957 119.883 2.074 RESID 40 (D): HA 4.483 4.483 4.393 0.090 RESID 40 (D): C 179.600 179.600 178.172 1.428 RESID 40 (D): CA 57.745 57.745 57.335 0.410 RESID 40 (D): CB 40.190 40.190 41.104 -0.914 RESID 40 (D): H 8.022 8.022 7.558 0.464 RESID 41 (M): N 121.160 121.160 119.791 1.369 RESID 41 (M): HA 4.204 4.204 4.009 0.195 RESID 41 (M): C 177.693 177.693 178.013 -0.320 RESID 41 (M): CA 57.634 57.634 59.426 -1.792 RESID 41 (M): CB 31.422 31.422 32.620 -1.198 RESID 41 (M): H 8.668 8.668 7.980 0.688 RESID 42 (S): N 116.421 116.421 114.583 1.838 RESID 42 (S): HA 4.304 4.304 4.220 0.084 RESID 42 (S): C 177.483 177.483 176.818 0.665 RESID 42 (S): CA 62.075 62.075 62.148 -0.073 RESID 42 (S): CB 62.765 62.765 63.159 -0.394 RESID 42 (S): H 8.375 8.375 8.431 -0.056 RESID 43 (T): N 118.797 118.797 119.002 -0.205 RESID 43 (T): HA 4.042 4.042 4.055 -0.013 RESID 43 (T): C 177.258 177.258 176.909 0.349 RESID 43 (T): CA 66.584 66.584 66.576 0.008 RESID 43 (T): CB 68.490 68.490 68.857 -0.367 RESID 43 (T): H 7.928 7.928 7.562 0.366 RESID 44 (I): N 122.960 122.960 121.098 1.862 RESID 44 (I): HA 3.930 3.930 3.809 0.121 RESID 44 (I): C 178.564 178.564 177.763 0.801 RESID 44 (I): CA 64.483 64.483 62.762 1.721 RESID 44 (I): CB 38.015 38.015 36.476 1.539 RESID 44 (I): H 7.863 7.863 8.474 -0.611 RESID 45 (A): N 124.792 124.792 122.679 2.113 RESID 45 (A): HA 4.122 4.122 4.006 0.116 RESID 45 (A): C 179.404 179.404 179.816 -0.412 RESID 45 (A): CA 56.009 56.009 55.231 0.778 RESID 45 (A): CB 18.908 18.908 18.405 0.503 RESID 45 (A): H 8.853 8.853 8.443 0.410 RESID 46 (Q): N 116.307 116.307 116.962 -0.655 RESID 46 (Q): HA 4.068 4.068 4.046 0.022 RESID 46 (Q): C 179.014 179.014 178.516 0.498 RESID 46 (Q): CA 58.903 58.903 58.240 0.663 RESID 46 (Q): CB 28.250 28.250 27.932 0.318 RESID 46 (Q): H 8.238 8.238 8.028 0.210 RESID 47 (S): N 115.959 115.959 115.934 0.025 RESID 47 (S): HA 4.261 4.261 4.189 0.072 RESID 47 (S): C 177.483 177.483 176.538 0.945 RESID 47 (S): CA 61.526 61.526 61.554 -0.028 RESID 47 (S): CB 62.842 62.842 62.666 0.176 RESID 47 (S): H 8.223 8.223 7.415 0.808 RESID 48 (M): N 121.963 121.963 121.299 0.664 RESID 48 (M): HA 4.110 4.110 3.973 0.137 RESID 48 (M): C 177.798 177.798 178.377 -0.579 RESID 48 (M): CA 57.531 57.531 59.456 -1.925 RESID 48 (M): CB 31.169 31.169 32.527 -1.358 RESID 48 (M): H 8.245 8.245 7.650 0.595 RESID 49 (V): N 119.045 119.045 120.369 -1.324 RESID 49 (V): HA 3.300 3.300 3.462 -0.162 RESID 49 (V): C 177.910 177.910 178.220 -0.310 RESID 49 (V): CA 67.811 67.811 66.921 0.890 RESID 49 (V): CB 31.370 31.370 31.344 0.026 RESID 49 (V): H 7.809 7.809 7.886 -0.077 RESID 50 (Q): N 118.357 118.357 118.394 -0.037 RESID 50 (Q): HA 4.091 4.091 4.008 0.083 RESID 50 (Q): C 179.449 179.449 178.893 0.556 RESID 50 (Q): CA 59.056 59.056 58.636 0.420 RESID 50 (Q): CB 28.020 28.020 27.923 0.097 RESID 50 (Q): H 8.225 8.225 8.443 -0.218 RESID 51 (S): N 117.253 117.253 116.616 0.637 RESID 51 (S): HA 4.235 4.235 4.192 0.043 RESID 51 (S): C 176.374 176.374 176.828 -0.454 RESID 51 (S): CA 62.752 62.752 61.993 0.759 RESID 51 (S): CB 62.963 62.963 62.709 0.254 RESID 51 (S): H 8.328 8.328 7.993 0.335 RESID 52 (I): N 123.114 123.114 122.428 0.686 RESID 52 (I): HA 3.599 3.599 3.625 -0.026 RESID 52 (I): C 178.684 178.684 177.419 1.265 RESID 52 (I): CA 64.736 64.736 65.115 -0.379 RESID 52 (I): CB 37.838 37.838 37.389 0.449 RESID 52 (I): H 8.147 8.147 8.076 0.071 RESID 53 (Q): N 120.011 120.011 119.089 0.922 RESID 53 (Q): HA 3.946 3.946 3.989 -0.043 RESID 53 (Q): C 179.014 179.014 177.777 1.237 RESID 53 (Q): CA 59.501 59.501 58.654 0.847 RESID 53 (Q): CB 27.901 27.901 28.186 -0.285 RESID 53 (Q): H 8.583 8.583 8.319 0.264 RESID 54 (S): N 115.479 115.479 113.717 1.762 RESID 54 (S): HA 4.302 4.302 4.465 -0.163 RESID 54 (S): C 176.822 176.822 176.115 0.707 RESID 54 (S): CA 61.492 61.492 60.248 1.244 RESID 54 (S): CB 62.880 62.880 64.266 -1.386 RESID 54 (S): H 8.271 8.271 7.623 0.648 RESID 55 (L): N 121.519 121.519 123.954 -2.435 RESID 55 (L): HA 4.068 4.068 4.013 0.055 RESID 55 (L): C 179.434 179.434 177.362 2.072 RESID 55 (L): CA 57.793 57.793 58.034 -0.241 RESID 55 (L): CB 42.245 42.245 41.818 0.427 RESID 55 (L): H 7.974 7.974 7.924 0.050 RESID 56 (A): N 121.040 121.040 116.749 4.291 RESID 56 (A): HA 4.228 4.228 4.640 -0.412 RESID 56 (A): C 180.530 180.530 177.724 2.806 RESID 56 (A): CA 54.331 54.331 52.291 2.040 RESID 56 (A): CB 18.075 18.075 18.743 -0.668 RESID 56 (A): H 8.032 8.032 8.073 -0.041 RESID 57 (A): N 121.325 121.325 120.783 0.542 RESID 57 (A): HA 4.219 4.219 4.393 -0.174 RESID 57 (A): C 179.344 179.344 178.976 0.368 RESID 57 (A): CA 54.446 54.446 53.515 0.931 RESID 57 (A): CB 18.470 18.470 19.872 -1.402 RESID 57 (A): H 8.030 8.030 7.573 0.457 RESID 58 (Q): N 114.257 114.257 117.267 -3.010 RESID 58 (Q): HA 4.356 4.356 4.317 0.039 RESID 58 (Q): C 176.612 176.612 176.700 -0.088 RESID 58 (Q): CA 55.957 55.957 55.857 0.100 RESID 58 (Q): CB 29.767 29.767 29.363 0.404 RESID 58 (Q): H 7.751 7.751 8.320 -0.569 RESID 59 (G): N 108.304 108.304 107.454 0.850 RESID 59 (G): C 174.856 174.856 174.992 -0.136 RESID 59 (G): CA 46.197 46.197 45.598 0.599 RESID 59 (G): H 7.910 7.910 7.842 0.068 RESID 60 (R): N 118.258 118.258 118.279 -0.021 RESID 60 (R): HA 4.553 4.553 4.469 0.084 RESID 60 (R): C 175.847 175.847 175.897 -0.050 RESID 60 (R): CA 55.658 55.658 55.112 0.546 RESID 60 (R): CB 31.714 31.714 30.383 1.331 RESID 60 (R): H 8.108 8.108 7.614 0.494 RESID 61 (T): N 115.924 115.924 118.014 -2.090 RESID 61 (T): HA 4.785 4.785 4.275 0.510 RESID 61 (T): C 173.654 173.654 173.902 -0.248 RESID 61 (T): CA 63.140 63.140 63.634 -0.494 RESID 61 (T): CB 68.602 68.602 68.763 -0.161 RESID 61 (T): H 7.970 7.970 8.082 -0.113 RESID 62 (S): N 119.666 119.666 123.275 -3.609 RESID 62 (S): HA 4.902 4.902 4.945 -0.043 RESID 62 (S): C 173.207 173.207 173.440 -0.233 RESID 62 (S): CA 56.193 56.193 55.171 1.022 RESID 62 (S): CB 63.781 63.781 63.645 0.136 RESID 62 (S): H 7.788 7.788 7.996 -0.208 RESID 63 (P): HA 4.313 4.313 4.180 0.133 RESID 63 (P): CA 65.746 65.746 65.839 -0.093 RESID 63 (P): CB 32.147 32.147 31.912 0.235 RESID 64 (N): HA 4.550 4.550 4.516 0.034 RESID 64 (N): CA 56.202 56.202 56.117 0.085 RESID 64 (N): CB 38.000 38.000 37.769 0.231 RESID 65 (K): N 120.530 120.530 120.932 -0.402 RESID 65 (K): HA 4.197 4.197 4.051 0.146 RESID 65 (K): C 178.999 178.999 178.782 0.217 RESID 65 (K): CA 58.250 58.250 59.355 -1.105 RESID 65 (K): CB 32.498 32.498 32.321 0.177 RESID 65 (K): H 7.770 7.770 7.775 -0.005 RESID 66 (L): N 118.804 118.804 119.755 -0.951 RESID 66 (L): HA 4.070 4.070 4.204 -0.134 RESID 66 (L): C 178.928 178.928 179.353 -0.425 RESID 66 (L): CA 57.928 57.928 56.840 1.089 RESID 66 (L): CB 41.329 41.329 40.595 0.734 RESID 66 (L): H 7.932 7.932 7.737 0.195 RESID 67 (Q): N 119.307 119.307 119.939 -0.632 RESID 67 (Q): HA 4.224 4.224 3.972 0.252 RESID 67 (Q): C 178.789 178.789 178.195 0.594 RESID 67 (Q): CA 58.862 58.862 59.387 -0.525 RESID 67 (Q): CB 28.052 28.052 28.702 -0.650 RESID 67 (Q): H 8.160 8.160 8.481 -0.321 RESID 68 (A): N 122.124 122.124 122.394 -0.270 RESID 68 (A): HA 4.190 4.190 4.112 0.078 RESID 68 (A): C 180.320 180.320 179.607 0.713 RESID 68 (A): CA 55.282 55.282 55.074 0.208 RESID 68 (A): CB 18.251 18.251 18.479 -0.228 RESID 68 (A): H 7.844 7.844 8.057 -0.213 RESID 69 (L): N 119.481 119.481 118.043 1.438 RESID 69 (L): HA 3.912 3.912 3.774 0.138 RESID 69 (L): C 178.864 178.864 178.814 0.050 RESID 69 (L): CA 57.904 57.904 57.650 0.254 RESID 69 (L): CB 41.052 41.052 40.859 0.193 RESID 69 (L): H 7.819 7.819 8.391 -0.572 RESID 70 (N): N 119.633 119.633 118.882 0.751 RESID 70 (N): HA 4.553 4.553 4.775 -0.222 RESID 70 (N): C 177.483 177.483 177.498 -0.015 RESID 70 (N): CA 57.125 57.125 56.999 0.126 RESID 70 (N): CB 38.392 38.392 39.037 -0.645 RESID 70 (N): H 8.265 8.265 8.271 -0.006 RESID 71 (M): N 118.024 118.024 119.530 -1.506 RESID 71 (M): HA 4.201 4.201 4.281 -0.080 RESID 71 (M): C 178.279 178.279 178.126 0.153 RESID 71 (M): CA 59.445 59.445 59.316 0.129 RESID 71 (M): CB 32.313 32.313 32.668 -0.355 RESID 71 (M): H 8.098 8.098 7.885 0.213 RESID 72 (R): N 121.985 121.985 120.514 1.471 RESID 72 (R): HA 3.981 3.981 3.946 0.035 RESID 72 (R): C 179.059 179.059 178.683 0.376 RESID 72 (R): CA 59.058 59.058 59.688 -0.630 RESID 72 (R): CB 30.120 30.120 30.103 0.017 RESID 72 (R): H 8.292 8.292 8.487 -0.195 RESID 73 (F): N 122.085 122.085 120.334 1.751 RESID 73 (F): HA 4.529 4.529 4.223 0.306 RESID 73 (F): C 177.258 177.258 177.107 0.151 RESID 73 (F): CA 59.248 59.248 60.558 -1.310 RESID 73 (F): CB 39.527 39.527 38.762 0.765 RESID 73 (F): H 8.703 8.703 8.487 0.216 RESID 74 (A): N 119.273 119.273 120.887 -1.614 RESID 74 (A): HA 3.764 3.764 3.755 0.009 RESID 74 (A): C 179.374 179.374 179.326 0.048 RESID 74 (A): CA 55.324 55.324 55.094 0.230 RESID 74 (A): CB 20.509 20.509 18.512 1.997 RESID 74 (A): H 8.598 8.598 7.817 0.781 RESID 75 (S): N 113.611 113.611 114.230 -0.619 RESID 75 (S): HA 3.636 3.636 4.137 -0.501 RESID 75 (S): CA 61.936 61.936 61.543 0.393 RESID 75 (S): CB 61.869 61.869 62.712 -0.843 RESID 75 (S): H 8.780 8.780 8.582 0.198 RESID 76 (S): N 119.013 119.013 119.953 -0.940 RESID 76 (S): HA 4.310 4.310 4.515 -0.205 RESID 76 (S): CA 62.536 62.536 61.756 0.780 RESID 76 (S): CB 62.943 62.943 63.105 -0.162 RESID 76 (S): H 8.210 8.210 8.216 -0.006 RESID 77 (M): N 120.105 120.105 120.863 -0.758 RESID 77 (M): HA 4.027 4.027 4.111 -0.084 RESID 77 (M): C 178.354 178.354 177.907 0.447 RESID 77 (M): CA 59.954 59.954 59.102 0.852 RESID 77 (M): CB 34.616 34.616 32.452 2.164 RESID 77 (M): H 8.005 8.005 7.571 0.434 RESID 78 (A): N 121.530 121.530 123.028 -1.498 RESID 78 (A): HA 3.933 3.933 4.043 -0.110 RESID 78 (A): C 178.354 178.354 179.730 -1.376 RESID 78 (A): CA 55.427 55.427 55.390 0.037 RESID 78 (A): CB 20.344 20.344 17.836 2.508 RESID 78 (A): H 8.550 8.550 8.354 0.196 RESID 79 (E): N 117.137 117.137 118.346 -1.209 RESID 79 (E): HA 3.919 3.919 4.074 -0.155 RESID 79 (E): C 178.894 178.894 178.905 -0.011 RESID 79 (E): CA 59.445 59.445 59.138 0.307 RESID 79 (E): CB 29.895 29.895 29.670 0.225 RESID 79 (E): H 7.737 7.737 8.035 -0.298 RESID 80 (I): N 118.063 118.063 119.058 -0.995 RESID 80 (I): HA 3.932 3.932 3.978 -0.046 RESID 80 (I): C 179.014 179.014 177.983 1.031 RESID 80 (I): CA 63.727 63.727 64.181 -0.454 RESID 80 (I): CB 38.208 38.208 38.316 -0.108 RESID 80 (I): H 7.239 7.239 7.340 -0.101 RESID 81 (A): N 121.494 121.494 122.208 -0.714 RESID 81 (A): HA 3.961 3.961 4.269 -0.308 RESID 81 (A): C 177.258 177.258 178.052 -0.794 RESID 81 (A): CA 54.668 54.668 54.189 0.479 RESID 81 (A): CB 17.887 17.887 18.462 -0.575 RESID 81 (A): H 8.495 8.495 8.609 -0.114 RESID 82 (A): N 116.416 116.416 117.751 -1.335 RESID 82 (A): HA 4.316 4.316 4.244 0.072 RESID 82 (A): C 177.693 177.693 177.007 0.686 RESID 82 (A): CA 52.630 52.630 52.039 0.591 RESID 82 (A): CB 19.224 19.224 18.743 0.481 RESID 82 (A): H 8.034 8.034 7.595 0.439 RESID 83 (S): N 112.672 112.672 114.737 -2.065 RESID 83 (S): HA 4.299 4.299 4.501 -0.202 RESID 83 (S): C 174.856 174.856 174.197 0.659 RESID 83 (S): CA 59.329 59.329 57.968 1.361 RESID 83 (S): CB 63.943 63.943 63.116 0.827 RESID 83 (S): H 7.437 7.437 7.630 -0.193 RESID 84 (E): N 122.890 122.890 126.476 -3.586 RESID 84 (E): HA 4.420 4.420 4.395 0.025 RESID 84 (E): C 176.597 176.597 176.639 -0.042 RESID 84 (E): CA 56.586 56.586 56.214 0.372 RESID 84 (E): CB 30.648 30.648 29.488 1.160 RESID 84 (E): H 8.245 8.245 8.414 -0.169 RESID 85 (E): N 122.062 122.062 120.458 1.604 RESID 85 (E): HA 4.285 4.285 4.240 0.045 RESID 85 (E): C 177.258 177.258 178.384 -1.126 RESID 85 (E): CA 57.128 57.128 57.806 -0.678 RESID 85 (E): CB 30.121 30.121 29.036 1.085 RESID 85 (E): H 8.477 8.477 8.000 0.477 RESID 86 (G): N 110.431 110.431 108.374 2.057 RESID 86 (G): C 174.856 174.856 173.864 0.992 RESID 86 (G): CA 45.654 45.654 44.590 1.064 RESID 86 (G): H 8.563 8.563 8.404 0.159 RESID 87 (G): N 108.508 108.508 109.242 -0.734 RESID 87 (G): C 174.436 174.436 174.306 0.130 RESID 87 (G): CA 45.396 45.396 44.416 0.980 RESID 87 (G): H 8.274 8.274 7.541 0.733 RESID 88 (G): N 107.821 107.821 109.667 -1.846 RESID 88 (G): C 173.325 173.325 173.670 -0.345 RESID 88 (G): CA 44.814 44.814 44.528 0.286 RESID 88 (G): H 8.105 8.105 8.383 -0.278 RESID 89 (S): N 115.747 115.747 121.294 -5.547 RESID 89 (S): HA 4.582 4.582 4.359 0.223 RESID 89 (S): C 175.066 175.066 173.275 1.791 RESID 89 (S): CA 57.256 57.256 58.711 -1.455 RESID 89 (S): CB 65.130 65.130 63.654 1.476 RESID 89 (S): H 8.476 8.476 9.108 -0.632 RESID 90 (L): N 124.735 124.735 128.427 -3.692 RESID 90 (L): HA 4.106 4.106 4.156 -0.050 RESID 90 (L): C 179.434 179.434 177.286 2.148 RESID 90 (L): CA 58.434 58.434 56.767 1.667 RESID 90 (L): CB 41.377 41.377 42.330 -0.953 RESID 90 (L): H 8.860 8.860 8.168 0.692 RESID 91 (S): N 113.851 113.851 114.249 -0.398 RESID 91 (S): C 177.325 177.325 176.465 0.860 RESID 91 (S): CA 61.261 61.261 62.375 -1.114 RESID 91 (S): CB 62.010 62.010 62.258 -0.249 RESID 91 (S): H 8.537 8.537 8.686 -0.149 RESID 92 (T): N 120.889 120.889 118.406 2.483 RESID 92 (T): HA 3.993 3.993 4.076 -0.083 RESID 92 (T): C 176.162 176.162 176.314 -0.152 RESID 92 (T): CA 66.467 66.467 66.354 0.113 RESID 92 (T): CB 68.285 68.285 68.657 -0.372 RESID 92 (T): H 7.795 7.795 7.481 0.314 RESID 93 (K): N 120.210 120.210 122.428 -2.218 RESID 93 (K): HA 3.798 3.798 3.606 0.192 RESID 93 (K): CA 61.044 61.044 60.101 0.943 RESID 93 (K): CB 33.470 33.470 31.927 1.543 RESID 93 (K): H 8.098 8.098 7.455 0.643 RESID 94 (T): N 111.485 111.485 111.529 -0.044 RESID 94 (T): HA 3.936 3.936 4.242 -0.306 RESID 94 (T): C 177.033 177.033 176.356 0.677 RESID 94 (T): CA 66.974 66.974 64.251 2.723 RESID 94 (T): CB 68.013 68.013 68.601 -0.588 RESID 94 (T): H 8.891 8.891 8.165 0.726 RESID 95 (S): N 118.938 118.938 117.217 1.721 RESID 95 (S): HA 4.394 4.394 4.558 -0.164 RESID 95 (S): C 177.828 177.828 175.758 2.070 RESID 95 (S): CA 61.990 61.990 61.347 0.643 RESID 95 (S): CB 62.580 62.580 64.187 -1.607 RESID 95 (S): H 8.118 8.118 7.673 0.445 RESID 96 (S): N 121.520 121.520 119.975 1.545 RESID 96 (S): HA 4.457 4.457 4.165 0.292 RESID 96 (S): CA 62.695 62.695 62.159 0.536 RESID 96 (S): CB 62.796 62.796 63.308 -0.512 RESID 96 (S): H 8.603 8.603 8.449 0.154 RESID 97 (I): N 122.420 122.420 121.230 1.190 RESID 97 (I): HA 3.792 3.792 3.767 0.025 RESID 97 (I): C 177.693 177.693 177.888 -0.195 RESID 97 (I): CA 66.722 66.722 65.602 1.120 RESID 97 (I): CB 38.645 38.645 37.897 0.748 RESID 97 (I): H 8.516 8.516 7.899 0.617 RESID 98 (A): N 122.031 122.031 122.442 -0.411 RESID 98 (A): HA 4.063 4.063 4.261 -0.198 RESID 98 (A): C 180.740 180.740 180.044 0.696 RESID 98 (A): CA 56.158 56.158 55.096 1.062 RESID 98 (A): CB 18.347 18.347 18.308 0.039 RESID 98 (A): H 8.437 8.437 7.814 0.623 RESID 99 (S): N 115.676 115.676 114.634 1.042 RESID 99 (S): HA 4.369 4.369 4.256 0.113 RESID 99 (S): C 177.168 177.168 176.730 0.438 RESID 99 (S): CA 61.959 61.959 61.564 0.395 RESID 99 (S): CB 63.160 63.160 62.627 0.533 RESID 99 (S): H 8.611 8.611 7.854 0.757 RESID 100 (A): N 124.275 124.275 124.353 -0.078 RESID 100 (A): HA 4.243 4.243 4.051 0.192 RESID 100 (A): C 181.851 181.851 179.350 2.501 RESID 100 (A): CA 55.321 55.321 54.682 0.639 RESID 100 (A): CB 18.479 18.479 18.032 0.448 RESID 100 (A): H 8.973 8.973 7.695 1.278 RESID 101 (M): N 118.986 118.986 119.020 -0.034 RESID 101 (M): HA 4.063 4.063 4.228 -0.165 RESID 101 (M): C 177.483 177.483 178.690 -1.207 RESID 101 (M): CA 60.999 60.999 60.085 0.914 RESID 101 (M): CB 34.583 34.583 33.009 1.574 RESID 101 (M): H 9.072 9.072 8.557 0.515 RESID 102 (S): N 116.650 116.650 114.742 1.908 RESID 102 (S): HA 4.370 4.370 4.385 -0.015 RESID 102 (S): C 176.357 176.357 176.993 -0.636 RESID 102 (S): CA 63.278 63.278 61.715 1.563 RESID 102 (S): CB 62.523 62.523 62.962 -0.439 RESID 102 (S): H 8.673 8.673 8.372 0.301 RESID 103 (N): N 118.060 118.060 120.513 -2.453 RESID 103 (N): HA 4.477 4.477 4.486 -0.009 RESID 103 (N): C 176.603 176.603 177.485 -0.882 RESID 103 (N): CA 56.564 56.564 56.088 0.476 RESID 103 (N): CB 38.362 38.362 38.322 0.040 RESID 103 (N): H 8.098 8.098 7.963 0.135 RESID 104 (A): N 122.235 122.235 121.717 0.518 RESID 104 (A): HA 4.255 4.255 4.000 0.255 RESID 104 (A): C 181.701 181.701 179.957 1.744 RESID 104 (A): CA 54.815 54.815 54.846 -0.031 RESID 104 (A): CB 18.177 18.177 18.079 0.098 RESID 104 (A): H 7.919 7.919 7.971 -0.052 RESID 105 (F): N 119.159 119.159 118.093 1.066 RESID 105 (F): HA 4.401 4.401 4.482 -0.081 RESID 105 (F): C 179.224 179.224 177.890 1.334 RESID 105 (F): CA 63.744 63.744 61.724 2.020 RESID 105 (F): CB 39.417 39.417 39.187 0.230 RESID 105 (F): H 8.615 8.615 8.110 0.505 RESID 106 (L): N 121.765 121.765 118.105 3.660 RESID 106 (L): HA 3.741 3.741 4.182 -0.441 RESID 106 (L): C 179.074 179.074 179.124 -0.050 RESID 106 (L): CA 59.086 59.086 57.568 1.518 RESID 106 (L): CB 41.265 41.265 41.498 -0.233 RESID 106 (L): H 8.259 8.259 7.357 0.902 RESID 107 (Q): N 114.755 114.755 116.872 -2.117 RESID 107 (Q): HA 4.189 4.189 4.372 -0.183 RESID 107 (Q): C 176.822 176.822 177.240 -0.418 RESID 107 (Q): CA 57.461 57.461 57.709 -0.248 RESID 107 (Q): CB 29.393 29.393 28.570 0.823 RESID 107 (Q): H 8.176 8.176 7.977 0.199 RESID 108 (T): N 108.074 108.074 112.910 -4.836 RESID 108 (T): HA 4.517 4.517 4.362 0.155 RESID 108 (T): C 175.952 175.952 175.794 0.158 RESID 108 (T): CA 62.526 62.526 64.405 -1.879 RESID 108 (T): CB 70.320 70.320 69.105 1.215 RESID 108 (T): H 7.740 7.740 7.623 0.117 RESID 109 (T): N 113.029 113.029 113.100 -0.071 RESID 109 (T): HA 4.620 4.620 4.499 0.121 RESID 109 (T): C 176.162 176.162 176.061 0.101 RESID 109 (T): CA 62.255 62.255 62.084 0.171 RESID 109 (T): CB 70.768 70.768 70.153 0.615 RESID 109 (T): H 8.869 8.869 7.779 1.090 RESID 110 (G): N 109.433 109.433 110.207 -0.774 RESID 110 (G): C 172.889 172.889 173.545 -0.656 RESID 110 (G): CA 45.555 45.555 45.260 0.296 RESID 110 (G): H 8.298 8.298 8.517 -0.219 RESID 111 (V): N 119.167 119.167 120.776 -1.609 RESID 111 (V): HA 4.266 4.266 4.247 0.019 RESID 111 (V): C 174.421 174.421 174.968 -0.547 RESID 111 (V): CA 60.783 60.783 61.072 -0.289 RESID 111 (V): CB 35.394 35.394 34.280 1.114 RESID 111 (V): H 7.786 7.786 7.238 0.548 RESID 112 (V): N 124.920 124.920 124.614 0.306 RESID 112 (V): HA 3.251 3.251 3.874 -0.623 RESID 112 (V): C 174.646 174.646 174.572 0.074 RESID 112 (V): CA 64.409 64.409 61.271 3.138 RESID 112 (V): CB 32.626 32.626 33.099 -0.473 RESID 112 (V): H 8.721 8.721 8.142 0.579 RESID 113 (N): HA 4.505 4.505 4.682 -0.177 RESID 113 (N): CA 50.080 50.080 51.352 -1.272 RESID 113 (N): CB 36.910 36.910 38.953 -2.043 RESID 114 (Q): N 123.939 123.939 126.992 -3.053 RESID 114 (Q): HA 3.944 3.944 4.184 -0.240 RESID 114 (Q): C 174.811 174.811 175.313 -0.502 RESID 114 (Q): CA 59.348 59.348 59.662 -0.314 RESID 114 (Q): CB 26.505 26.505 27.299 -0.794 RESID 114 (Q): H 8.368 8.368 8.703 -0.335 RESID 115 (P): HA 4.243 4.243 4.178 0.065 RESID 115 (P): CA 66.602 66.602 65.701 0.901 RESID 115 (P): CB 31.215 31.215 31.147 0.068 RESID 116 (F): N 117.612 117.612 114.963 2.649 RESID 116 (F): HA 4.209 4.209 4.728 -0.519 RESID 116 (F): C 176.597 176.597 178.217 -1.620 RESID 116 (F): CA 61.261 61.261 60.694 0.568 RESID 116 (F): CB 39.506 39.506 39.042 0.464 RESID 116 (F): H 7.249 7.249 7.650 -0.401 RESID 117 (I): N 119.233 119.233 120.866 -1.633 RESID 117 (I): HA 3.537 3.537 3.887 -0.350 RESID 117 (I): C 178.789 178.789 177.871 0.918 RESID 117 (I): CA 65.677 65.677 64.751 0.926 RESID 117 (I): CB 38.125 38.125 37.614 0.511 RESID 117 (I): H 7.652 7.652 8.294 -0.642 RESID 118 (N): N 119.875 119.875 119.930 -0.055 RESID 118 (N): HA 4.304 4.304 4.530 -0.226 RESID 118 (N): C 177.033 177.033 177.847 -0.814 RESID 118 (N): CA 55.716 55.716 56.290 -0.574 RESID 118 (N): CB 37.423 37.423 37.844 -0.421 RESID 118 (N): H 8.975 8.975 8.044 0.931 RESID 119 (E): N 121.029 121.029 120.681 0.348 RESID 119 (E): HA 4.026 4.026 4.045 -0.019 RESID 119 (E): C 178.564 178.564 179.037 -0.473 RESID 119 (E): CA 59.426 59.426 59.211 0.215 RESID 119 (E): CB 29.646 29.646 29.708 -0.062 RESID 119 (E): H 8.120 8.120 7.673 0.447 RESID 120 (I): N 117.654 117.654 119.588 -1.934 RESID 120 (I): HA 3.734 3.734 3.861 -0.127 RESID 120 (I): C 178.279 178.279 178.121 0.158 RESID 120 (I): CA 62.756 62.756 65.366 -2.610 RESID 120 (I): CB 35.645 35.645 37.887 -2.242 RESID 120 (I): H 8.077 8.077 7.729 0.348 RESID 121 (T): N 112.585 112.585 115.311 -2.726 RESID 121 (T): HA 3.753 3.753 4.012 -0.259 RESID 121 (T): C 177.258 177.258 177.162 0.096 RESID 121 (T): CA 67.090 67.090 66.371 0.718 RESID 121 (T): CB 68.254 68.254 68.165 0.089 RESID 121 (T): H 8.640 8.640 8.002 0.638 RESID 122 (Q): N 123.063 123.063 121.461 1.602 RESID 122 (Q): HA 4.091 4.091 4.089 0.002 RESID 122 (Q): C 179.014 179.014 178.841 0.173 RESID 122 (Q): CA 59.192 59.192 58.769 0.423 RESID 122 (Q): CB 28.020 28.020 28.523 -0.503 RESID 122 (Q): H 8.111 8.111 7.626 0.485 RESID 123 (L): N 120.494 120.494 120.011 0.483 RESID 123 (L): HA 3.841 3.841 3.972 -0.131 RESID 123 (L): C 178.354 178.354 179.196 -0.842 RESID 123 (L): CA 58.005 58.005 57.664 0.341 RESID 123 (L): CB 42.580 42.580 41.836 0.744 RESID 123 (L): H 8.131 8.131 7.933 0.198 RESID 124 (V): N 118.543 118.543 121.816 -3.273 RESID 124 (V): HA 3.560 3.560 3.647 -0.087 RESID 124 (V): C 177.453 177.453 178.615 -1.162 RESID 124 (V): CA 67.297 67.297 67.077 0.220 RESID 124 (V): CB 31.526 31.526 31.619 -0.093 RESID 124 (V): H 8.732 8.732 8.817 -0.085 RESID 125 (S): N 112.449 112.449 113.904 -1.455 RESID 125 (S): HA 4.044 4.044 4.191 -0.147 RESID 125 (S): C 175.937 175.937 176.407 -0.470 RESID 125 (S): CA 62.356 62.356 61.790 0.566 RESID 125 (S): CB 62.890 62.890 62.846 0.044 RESID 125 (S): H 7.863 7.863 7.960 -0.097 RESID 126 (M): N 120.797 120.797 121.039 -0.242 RESID 126 (M): HA 4.051 4.051 4.195 -0.144 RESID 126 (M): C 179.254 179.254 177.636 1.618 RESID 126 (M): CA 58.939 58.939 58.734 0.205 RESID 126 (M): CB 32.625 32.625 32.669 -0.044 RESID 126 (M): H 8.033 8.033 7.570 0.463 RESID 127 (F): N 118.244 118.244 117.890 0.354 RESID 127 (F): HA 4.398 4.398 4.254 0.144 RESID 127 (F): C 178.128 178.128 177.460 0.668 RESID 127 (F): CA 59.991 59.991 60.521 -0.530 RESID 127 (F): CB 38.584 38.584 38.338 0.246 RESID 127 (F): H 8.753 8.753 8.511 0.242 RESID 128 (A): N 120.518 120.518 121.210 -0.692 RESID 128 (A): HA 4.152 4.152 4.280 -0.128 RESID 128 (A): C 178.789 178.789 179.536 -0.747 RESID 128 (A): CA 54.570 54.570 54.831 -0.261 RESID 128 (A): CB 19.373 19.373 18.547 0.826 RESID 128 (A): H 8.681 8.681 8.326 0.355 RESID 129 (Q): N 115.315 115.315 117.568 -2.253 RESID 129 (Q): HA 4.197 4.197 4.083 0.114 RESID 129 (Q): C 177.258 177.258 178.175 -0.917 RESID 129 (Q): CA 57.519 57.519 58.211 -0.691 RESID 129 (Q): CB 29.271 29.271 28.320 0.951 RESID 129 (Q): H 7.835 7.835 7.883 -0.048 RESID 130 (A): N 121.556 121.556 119.724 1.832 RESID 130 (A): HA 4.285 4.285 4.316 -0.031 RESID 130 (A): C 178.564 178.564 177.948 0.616 RESID 130 (A): CA 53.823 53.823 53.074 0.749 RESID 130 (A): CB 19.058 19.058 18.627 0.431 RESID 130 (A): H 7.758 7.758 7.482 0.276 RESID 131 (G): N 105.780 105.780 105.463 0.317 RESID 131 (G): C 173.970 173.970 175.503 -1.533 RESID 131 (G): CA 45.702 45.702 45.592 0.110 RESID 131 (G): H 8.222 8.222 7.796 0.426 RESID 132 (M): N 118.358 118.358 119.534 -1.176 RESID 132 (M): HA 4.540 4.540 4.287 0.253 RESID 132 (M): C 175.952 175.952 176.383 -0.431 RESID 132 (M): CA 55.611 55.611 58.178 -2.567 RESID 132 (M): CB 33.473 33.473 33.545 -0.073 RESID 132 (M): H 7.763 7.763 7.485 0.278 RESID 133 (N): N 119.002 119.002 118.206 0.796 RESID 133 (N): HA 4.725 4.725 4.849 -0.124 RESID 133 (N): C 174.646 174.646 174.388 0.258 RESID 133 (N): CA 53.512 53.512 52.764 0.748 RESID 133 (N): CB 39.301 39.301 40.544 -1.242 RESID 133 (N): H 8.289 8.289 7.848 0.441 RESID 134 (D): N 120.907 120.907 127.044 -6.137 RESID 134 (D): HA 4.659 4.659 4.626 0.033 RESID 134 (D): C 176.162 176.162 175.331 0.831 RESID 134 (D): CA 54.379 54.379 55.217 -0.838 RESID 134 (D): CB 41.291 41.291 39.373 1.918 RESID 134 (D): H 8.364 8.364 8.765 -0.401 RESID 135 (V): N 119.971 119.971 121.061 -1.090 RESID 135 (V): HA 4.214 4.214 4.237 -0.023 RESID 135 (V): C 176.162 176.162 175.139 1.023 RESID 135 (V): CA 62.157 62.157 61.108 1.049 RESID 135 (V): CB 32.644 32.644 32.065 0.580 RESID 135 (V): H 8.118 8.118 7.896 0.222 RESID 136 (S): N 119.918 119.918 118.562 1.356 RESID 136 (S): HA 4.462 4.462 4.514 -0.052 RESID 136 (S): C 173.325 173.325 173.687 -0.362 RESID 136 (S): CA 58.342 58.342 58.736 -0.394 RESID 136 (S): CB 64.041 64.041 62.116 1.925 RESID 136 (S): H 8.410 8.410 7.970 0.440 N HA C CA CB H RESID 4 (N): 0.329 -0.123 4.245 0.547 2.225 -0.454 RESID 6 (H): ----- -0.024 ----- 1.083 0.018 ----- RESID 7 (T): -9.270 0.132 0.523 -0.862 1.943 -0.192 RESID 8 (T): -6.345 -0.100 -0.320 -0.595 -1.313 0.219 RESID 9 (P): ----- -0.100 ----- -0.963 -0.208 ----- RESID 10 (W): -4.158 0.275 -0.695 -1.183 2.537 -0.570 RESID 11 (T): -7.152 -0.221 -1.121 0.024 0.253 -0.094 RESID 12 (N): -2.932 -0.101 -1.304 0.819 1.445 -0.699 RESID 13 (P): ----- -0.056 ----- -0.816 0.456 ----- RESID 14 (G): 3.884 ----- -0.600 0.086 ----- -0.301 RESID 15 (L): 1.464 0.179 0.194 0.628 0.019 0.564 RESID 16 (A): -0.988 -0.195 -0.584 1.153 0.575 0.373 RESID 17 (E): -0.509 0.008 -0.958 0.356 0.705 -0.538 RESID 18 (N): -0.258 0.004 0.890 -0.286 -0.670 0.211 RESID 19 (F): -1.813 -0.231 -0.437 0.598 0.435 1.103 RESID 20 (M): 1.268 0.464 0.069 -0.064 0.785 0.493 RESID 21 (N): -0.979 0.049 0.435 -0.810 -0.703 0.436 RESID 22 (S): -0.450 0.045 1.849 0.476 -0.152 -0.341 RESID 23 (F): 0.562 -0.180 -1.451 -0.545 0.045 0.681 RESID 24 (M): -1.398 0.236 1.765 -0.862 -1.845 0.260 RESID 25 (Q): 1.646 -0.062 1.085 0.013 0.109 -0.360 RESID 26 (G): 0.846 ----- -0.109 1.010 ----- 0.360 RESID 27 (L): -0.769 -0.225 0.131 0.581 0.347 0.377 RESID 28 (S): -5.366 -0.177 -0.747 0.512 0.725 -0.967 RESID 29 (S): -1.151 0.170 0.488 -0.683 0.519 -0.241 RESID 30 (M): 0.277 0.065 -0.191 2.013 0.371 -0.051 RESID 31 (P): ----- 0.114 ----- -0.039 0.268 ----- RESID 32 (G): 0.758 ----- -0.945 0.617 ----- -0.182 RESID 33 (F): -1.805 -0.280 1.136 0.032 0.022 0.353 RESID 34 (T): -2.102 -0.094 -0.623 1.228 -1.202 0.061 RESID 35 (A): -4.756 0.049 1.325 0.420 -0.707 0.071 RESID 36 (S): -0.999 0.191 0.054 0.185 -0.687 0.141 RESID 37 (Q): 0.279 0.058 0.796 0.185 0.072 -0.098 RESID 38 (L): -1.040 0.017 0.658 -0.115 -0.667 0.071 RESID 39 (D): 2.975 0.146 0.904 -0.176 -0.522 -0.490 RESID 40 (D): 2.074 0.090 1.428 0.410 -0.914 0.464 RESID 41 (M): 1.369 0.195 -0.320 -1.792 -1.198 0.688 RESID 42 (S): 1.838 0.084 0.665 -0.073 -0.394 -0.056 RESID 43 (T): -0.205 -0.013 0.349 0.008 -0.367 0.366 RESID 44 (I): 1.862 0.121 0.801 1.721 1.539 -0.611 RESID 45 (A): 2.113 0.116 -0.412 0.778 0.503 0.410 RESID 46 (Q): -0.655 0.022 0.498 0.663 0.318 0.210 RESID 47 (S): 0.025 0.072 0.945 -0.028 0.176 0.808 RESID 48 (M): 0.664 0.137 -0.579 -1.925 -1.358 0.595 RESID 49 (V): -1.324 -0.162 -0.310 0.890 0.026 -0.077 RESID 50 (Q): -0.037 0.083 0.556 0.420 0.097 -0.218 RESID 51 (S): 0.637 0.043 -0.454 0.759 0.254 0.335 RESID 52 (I): 0.686 -0.026 1.265 -0.379 0.449 0.071 RESID 53 (Q): 0.922 -0.043 1.237 0.847 -0.285 0.264 RESID 54 (S): 1.762 -0.163 0.707 1.244 -1.386 0.648 RESID 55 (L): -2.435 0.055 2.072 -0.241 0.427 0.050 RESID 56 (A): 4.291 -0.412 2.806 2.040 -0.668 -0.041 RESID 57 (A): 0.542 -0.174 0.368 0.931 -1.402 0.457 RESID 58 (Q): -3.010 0.039 -0.088 0.100 0.404 -0.569 RESID 59 (G): 0.850 ----- -0.136 0.599 ----- 0.068 RESID 60 (R): -0.021 0.084 -0.050 0.546 1.331 0.494 RESID 61 (T): -2.090 0.510 -0.248 -0.494 -0.161 -0.113 RESID 62 (S): -3.609 -0.043 -0.233 1.022 0.136 -0.208 RESID 63 (P): ----- 0.133 ----- -0.093 0.235 ----- RESID 64 (N): ----- 0.034 ----- 0.085 0.231 ----- RESID 65 (K): -0.402 0.146 0.217 -1.105 0.177 -0.005 RESID 66 (L): -0.951 -0.134 -0.425 1.089 0.734 0.195 RESID 67 (Q): -0.632 0.252 0.594 -0.525 -0.650 -0.321 RESID 68 (A): -0.270 0.078 0.713 0.208 -0.228 -0.213 RESID 69 (L): 1.438 0.138 0.050 0.254 0.193 -0.572 RESID 70 (N): 0.751 -0.222 -0.015 0.126 -0.645 -0.006 RESID 71 (M): -1.506 -0.080 0.153 0.129 -0.355 0.213 RESID 72 (R): 1.471 0.035 0.376 -0.630 0.017 -0.195 RESID 73 (F): 1.751 0.306 0.151 -1.310 0.765 0.216 RESID 74 (A): -1.614 0.009 0.048 0.230 1.997 0.781 RESID 75 (S): -0.619 -0.501 ----- 0.393 -0.843 0.198 RESID 76 (S): -0.940 -0.205 ----- 0.780 -0.162 -0.006 RESID 77 (M): -0.758 -0.084 0.447 0.852 2.164 0.434 RESID 78 (A): -1.498 -0.110 -1.376 0.037 2.508 0.196 RESID 79 (E): -1.209 -0.155 -0.011 0.307 0.225 -0.298 RESID 80 (I): -0.995 -0.046 1.031 -0.454 -0.108 -0.101 RESID 81 (A): -0.714 -0.308 -0.794 0.479 -0.575 -0.114 RESID 82 (A): -1.335 0.072 0.686 0.591 0.481 0.439 RESID 83 (S): -2.065 -0.202 0.659 1.361 0.827 -0.193 RESID 84 (E): -3.586 0.025 -0.042 0.372 1.160 -0.169 RESID 85 (E): 1.604 0.045 -1.126 -0.678 1.085 0.477 RESID 86 (G): 2.057 ----- 0.992 1.064 ----- 0.159 RESID 87 (G): -0.734 ----- 0.130 0.980 ----- 0.733 RESID 88 (G): -1.846 ----- -0.345 0.286 ----- -0.278 RESID 89 (S): -5.547 0.223 1.791 -1.455 1.476 -0.632 RESID 90 (L): -3.692 -0.050 2.148 1.667 -0.953 0.692 RESID 91 (S): -0.398 ----- 0.860 -1.114 -0.249 -0.149 RESID 92 (T): 2.483 -0.083 -0.152 0.113 -0.372 0.314 RESID 93 (K): -2.218 0.192 ----- 0.943 1.543 0.643 RESID 94 (T): -0.044 -0.306 0.677 2.723 -0.588 0.726 RESID 95 (S): 1.721 -0.164 2.070 0.643 -1.607 0.445 RESID 96 (S): 1.545 0.292 ----- 0.536 -0.512 0.154 RESID 97 (I): 1.190 0.025 -0.195 1.120 0.748 0.617 RESID 98 (A): -0.411 -0.198 0.696 1.062 0.039 0.623 RESID 99 (S): 1.042 0.113 0.438 0.395 0.533 0.757 RESID 100 (A): -0.078 0.192 2.501 0.639 0.448 1.278 RESID 101 (M): -0.034 -0.165 -1.207 0.914 1.574 0.515 RESID 102 (S): 1.908 -0.015 -0.636 1.563 -0.439 0.301 RESID 103 (N): -2.453 -0.009 -0.882 0.476 0.040 0.135 RESID 104 (A): 0.518 0.255 1.744 -0.031 0.098 -0.052 RESID 105 (F): 1.066 -0.081 1.334 2.020 0.230 0.505 RESID 106 (L): 3.660 -0.441 -0.050 1.518 -0.233 0.902 RESID 107 (Q): -2.117 -0.183 -0.418 -0.248 0.823 0.199 RESID 108 (T): -4.836 0.155 0.158 -1.879 1.215 0.117 RESID 109 (T): -0.071 0.121 0.101 0.171 0.615 1.090 RESID 110 (G): -0.774 ----- -0.656 0.296 ----- -0.219 RESID 111 (V): -1.609 0.019 -0.547 -0.289 1.114 0.548 RESID 112 (V): 0.306 -0.623 0.074 3.138 -0.473 0.579 RESID 113 (N): ----- -0.177 ----- -1.272 -2.043 ----- RESID 114 (Q): -3.053 -0.240 -0.502 -0.314 -0.794 -0.335 RESID 115 (P): ----- 0.065 ----- 0.901 0.068 ----- RESID 116 (F): 2.649 -0.519 -1.620 0.568 0.464 -0.401 RESID 117 (I): -1.633 -0.350 0.918 0.926 0.511 -0.642 RESID 118 (N): -0.055 -0.226 -0.814 -0.574 -0.421 0.931 RESID 119 (E): 0.348 -0.019 -0.473 0.215 -0.062 0.447 RESID 120 (I): -1.934 -0.127 0.158 -2.610 -2.242 0.348 RESID 121 (T): -2.726 -0.259 0.096 0.718 0.089 0.638 RESID 122 (Q): 1.602 0.002 0.173 0.423 -0.503 0.485 RESID 123 (L): 0.483 -0.131 -0.842 0.341 0.744 0.198 RESID 124 (V): -3.273 -0.087 -1.162 0.220 -0.093 -0.085 RESID 125 (S): -1.455 -0.147 -0.470 0.566 0.044 -0.097 RESID 126 (M): -0.242 -0.144 1.618 0.205 -0.044 0.463 RESID 127 (F): 0.354 0.144 0.668 -0.530 0.246 0.242 RESID 128 (A): -0.692 -0.128 -0.747 -0.261 0.826 0.355 RESID 129 (Q): -2.253 0.114 -0.917 -0.691 0.951 -0.048 RESID 130 (A): 1.832 -0.031 0.616 0.749 0.431 0.276 RESID 131 (G): 0.317 ----- -1.533 0.110 ----- 0.426 RESID 132 (M): -1.176 0.253 -0.431 -2.567 -0.073 0.278 RESID 133 (N): 0.796 -0.124 0.258 0.748 -1.242 0.441 RESID 134 (D): -6.137 0.033 0.831 -0.838 1.918 -0.401 RESID 135 (V): -1.090 -0.023 1.023 1.049 0.580 0.222 RESID 136 (S): 1.356 -0.052 -0.362 -0.394 1.925 0.440 DATA CS_STAT_INFO N RMS: 2.292 ppm Count: 124 Average Difference: 0.574 +/- 2.228 ppm DATA CS_STAT_INFO HA RMS: 0.198 ppm Count: 140 Average Difference: 0.003 +/- 0.199 ppm DATA CS_STAT_INFO C RMS: 0.986 ppm Count: 120 Average Difference: -0.215 +/- 0.966 ppm DATA CS_STAT_INFO CA RMS: 0.939 ppm Count: 133 Average Difference: -0.229 +/- 0.914 ppm DATA CS_STAT_INFO CB RMS: 0.922 ppm Count: 123 Average Difference: -0.149 +/- 0.914 ppm DATA CS_STAT_INFO HN RMS: 0.451 ppm Count: 124 Average Difference: -0.162 +/- 0.423 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 3 (G): CA 45.200 45.200 46.176 -0.976 RESID 4 (N): N 124.083 124.083 123.686 0.397 RESID 4 (N): HA 4.530 4.530 4.868 -0.338 RESID 4 (N): C 179.449 179.449 174.167 5.282 RESID 4 (N): CA 54.803 54.803 52.508 2.295 RESID 4 (N): CB 41.106 41.106 38.521 2.585 RESID 4 (N): H 7.981 7.981 8.460 -0.479 RESID 6 (H): HA 4.693 4.693 4.732 -0.039 RESID 6 (H): CA 56.115 56.115 55.486 0.629 RESID 6 (H): CB 31.011 31.011 31.894 -0.883 RESID 7 (T): N 115.238 115.238 123.013 -7.775 RESID 7 (T): HA 4.318 4.318 4.223 0.095 RESID 7 (T): C 173.970 173.970 173.544 0.426 RESID 7 (T): CA 62.099 62.099 62.587 -0.488 RESID 7 (T): CB 69.779 69.779 68.712 1.067 RESID 7 (T): H 8.120 8.120 8.365 -0.245 RESID 8 (T): N 115.713 115.713 121.768 -6.055 RESID 8 (T): HA 4.146 4.146 4.317 -0.171 RESID 8 (T): C 172.664 172.664 173.186 -0.522 RESID 8 (T): CA 58.349 58.349 59.221 -0.872 RESID 8 (T): CB 69.219 69.219 71.410 -2.191 RESID 8 (T): H 7.977 7.977 7.620 0.357 RESID 9 (P): HA 3.939 3.939 4.006 -0.067 RESID 9 (P): CA 62.965 62.965 63.940 -0.975 RESID 9 (P): CB 30.610 30.610 30.707 -0.097 RESID 10 (W): N 111.487 111.487 113.682 -2.195 RESID 10 (W): HA 4.899 4.899 4.565 0.334 RESID 10 (W): C 175.817 175.817 176.612 -0.795 RESID 10 (W): CA 54.292 54.292 55.632 -1.340 RESID 10 (W): CB 31.219 31.219 28.847 2.372 RESID 10 (W): H 6.681 6.681 7.003 -0.323 RESID 11 (T): N 106.120 106.120 113.097 -6.977 RESID 11 (T): HA 3.905 3.905 4.204 -0.299 RESID 11 (T): C 173.970 173.970 174.416 -0.446 RESID 11 (T): CA 63.937 63.937 63.947 -0.010 RESID 11 (T): CB 69.242 69.242 69.133 0.109 RESID 11 (T): H 7.189 7.189 7.474 -0.285 RESID 12 (N): N 116.403 116.403 116.625 -0.222 RESID 12 (N): HA 5.115 5.115 5.033 0.082 RESID 12 (N): C 172.889 172.889 173.519 -0.630 RESID 12 (N): CA 51.276 51.276 51.530 -0.254 RESID 12 (N): CB 40.474 40.474 40.475 -0.001 RESID 12 (N): H 7.282 7.282 7.561 -0.279 RESID 13 (P): HA 4.210 4.210 4.289 -0.079 RESID 13 (P): CA 65.516 65.516 66.267 -0.751 RESID 13 (P): CB 32.418 32.418 31.998 0.420 RESID 14 (G): N 108.796 108.796 106.145 2.651 RESID 14 (G): C 175.952 175.952 176.613 -0.661 RESID 14 (G): CA 47.073 47.073 46.851 0.222 RESID 14 (G): H 8.363 8.363 8.428 -0.065 RESID 15 (L): N 124.473 124.473 123.028 1.445 RESID 15 (L): HA 4.335 4.335 4.218 0.117 RESID 15 (L): C 178.564 178.564 178.630 -0.066 RESID 15 (L): CA 57.402 57.402 56.715 0.687 RESID 15 (L): CB 41.600 41.600 41.565 0.035 RESID 15 (L): H 7.890 7.890 7.784 0.106 RESID 16 (A): N 121.371 121.371 122.128 -0.757 RESID 16 (A): HA 4.000 4.000 4.046 -0.046 RESID 16 (A): C 179.104 179.104 179.622 -0.518 RESID 16 (A): CA 56.360 56.360 55.555 0.805 RESID 16 (A): CB 19.351 19.351 18.602 0.749 RESID 16 (A): H 8.429 8.429 8.290 0.139 RESID 17 (E): N 117.199 117.199 117.536 -0.337 RESID 17 (E): HA 3.964 3.964 3.988 -0.024 RESID 17 (E): C 177.993 177.993 178.991 -0.998 RESID 17 (E): CA 59.543 59.543 59.121 0.422 RESID 17 (E): CB 29.932 29.932 29.266 0.666 RESID 17 (E): H 8.030 8.030 8.397 -0.367 RESID 18 (N): N 118.433 118.433 119.132 -0.699 RESID 18 (N): HA 4.546 4.546 4.547 -0.001 RESID 18 (N): C 178.347 178.347 177.420 0.927 RESID 18 (N): CA 56.226 56.226 55.527 0.699 RESID 18 (N): CB 38.124 38.124 38.218 -0.094 RESID 18 (N): H 8.075 8.075 7.929 0.146 RESID 19 (F): N 122.078 122.078 123.589 -1.511 RESID 19 (F): HA 3.881 3.881 4.124 -0.243 RESID 19 (F): C 176.837 176.837 177.280 -0.443 RESID 19 (F): CA 62.230 62.230 61.647 0.583 RESID 19 (F): CB 39.450 39.450 39.096 0.354 RESID 19 (F): H 9.623 9.623 8.587 1.036 RESID 20 (M): N 118.264 118.264 116.637 1.627 RESID 20 (M): HA 4.424 4.424 4.126 0.298 RESID 20 (M): C 178.924 178.924 178.624 0.300 RESID 20 (M): CA 57.480 57.480 57.145 0.335 RESID 20 (M): CB 31.929 31.929 30.942 0.987 RESID 20 (M): H 8.865 8.865 8.260 0.605 RESID 21 (N): N 118.455 118.455 119.691 -1.236 RESID 21 (N): HA 4.542 4.542 4.441 0.101 RESID 21 (N): C 178.249 178.249 178.082 0.167 RESID 21 (N): CA 56.305 56.305 56.794 -0.489 RESID 21 (N): CB 37.916 37.916 38.417 -0.501 RESID 21 (N): H 8.453 8.453 8.054 0.399 RESID 22 (S): N 116.036 116.036 115.796 0.240 RESID 22 (S): HA 4.196 4.196 4.538 -0.342 RESID 22 (S): C 178.143 178.143 176.481 1.662 RESID 22 (S): CA 62.256 62.256 61.008 1.248 RESID 22 (S): CB 62.870 62.870 62.849 0.021 RESID 22 (S): H 7.959 7.959 8.016 -0.057 RESID 23 (F): N 124.987 124.987 125.032 -0.045 RESID 23 (F): HA 4.005 4.005 4.083 -0.078 RESID 23 (F): C 175.652 175.652 176.927 -1.275 RESID 23 (F): CA 60.525 60.525 61.195 -0.670 RESID 23 (F): CB 38.899 38.899 38.963 -0.064 RESID 23 (F): H 9.045 9.045 8.161 0.884 RESID 24 (M): N 117.260 117.260 116.255 1.005 RESID 24 (M): HA 4.040 4.040 3.797 0.243 RESID 24 (M): C 179.797 179.797 178.740 1.057 RESID 24 (M): CA 56.047 56.047 56.028 0.019 RESID 24 (M): CB 30.308 30.308 30.623 -0.315 RESID 24 (M): H 8.302 8.302 8.342 -0.040 RESID 25 (Q): N 120.167 120.167 119.520 0.647 RESID 25 (Q): HA 3.985 3.985 4.012 -0.027 RESID 25 (Q): C 179.870 179.870 178.744 1.126 RESID 25 (Q): CA 59.136 59.136 58.714 0.422 RESID 25 (Q): CB 28.234 28.234 28.559 -0.325 RESID 25 (Q): H 8.038 8.038 7.731 0.307 RESID 26 (G): N 107.636 107.636 105.660 1.976 RESID 26 (G): C 176.387 176.387 176.094 0.293 RESID 26 (G): CA 46.911 46.911 45.775 1.136 RESID 26 (G): H 8.095 8.095 7.751 0.344 RESID 27 (L): N 122.877 122.877 123.341 -0.464 RESID 27 (L): HA 3.783 3.783 4.003 -0.220 RESID 27 (L): C 178.564 178.564 178.635 -0.071 RESID 27 (L): CA 57.262 57.262 56.922 0.340 RESID 27 (L): CB 42.076 42.076 41.603 0.473 RESID 27 (L): H 8.369 8.369 8.055 0.314 RESID 28 (S): N 109.474 109.474 113.685 -4.211 RESID 28 (S): HA 4.138 4.138 4.257 -0.119 RESID 28 (S): C 174.421 174.421 175.354 -0.933 RESID 28 (S): CA 61.153 61.153 60.813 0.340 RESID 28 (S): CB 63.320 63.320 62.912 0.408 RESID 28 (S): H 7.527 7.527 8.222 -0.695 RESID 29 (S): N 114.550 114.550 115.386 -0.836 RESID 29 (S): HA 4.734 4.734 4.548 0.186 RESID 29 (S): C 173.970 173.970 174.148 -0.178 RESID 29 (S): CA 57.927 57.927 58.515 -0.588 RESID 29 (S): CB 64.500 64.500 63.993 0.507 RESID 29 (S): H 7.449 7.449 7.581 -0.132 RESID 30 (M): N 122.420 122.420 122.691 -0.271 RESID 30 (M): HA 4.952 4.952 4.814 0.138 RESID 30 (M): C 174.195 174.195 174.308 -0.113 RESID 30 (M): CA 53.638 53.638 52.110 1.528 RESID 30 (M): CB 32.305 32.305 31.559 0.746 RESID 30 (M): H 7.674 7.674 7.578 0.096 RESID 31 (P): HA 4.669 4.669 4.512 0.157 RESID 31 (P): CA 62.880 62.880 63.102 -0.222 RESID 31 (P): CB 32.742 32.742 32.482 0.260 RESID 32 (G): N 106.222 106.222 107.862 -1.640 RESID 32 (G): C 172.454 172.454 173.319 -0.865 RESID 32 (G): CA 45.608 45.608 44.626 0.982 RESID 32 (G): H 8.415 8.415 8.375 0.040 RESID 33 (F): N 116.404 116.404 117.834 -1.430 RESID 33 (F): HA 5.167 5.167 5.311 -0.144 RESID 33 (F): C 176.387 176.387 175.510 0.877 RESID 33 (F): CA 56.750 56.750 56.513 0.237 RESID 33 (F): CB 42.080 42.080 41.902 0.178 RESID 33 (F): H 7.871 7.871 7.362 0.509 RESID 34 (T): N 113.684 113.684 112.478 1.206 RESID 34 (T): HA 4.545 4.545 4.629 -0.084 RESID 34 (T): C 175.066 175.066 174.701 0.365 RESID 34 (T): CA 60.339 60.339 59.659 0.680 RESID 34 (T): CB 70.381 70.381 70.940 -0.559 RESID 34 (T): H 8.899 8.899 7.970 0.929 RESID 35 (A): N 122.927 122.927 125.330 -2.403 RESID 35 (A): HA 4.092 4.092 4.123 -0.031 RESID 35 (A): C 180.755 180.755 179.457 1.298 RESID 35 (A): CA 55.827 55.827 55.405 0.422 RESID 35 (A): CB 18.098 18.098 18.673 -0.575 RESID 35 (A): H 8.864 8.864 8.775 0.089 RESID 36 (S): N 112.708 112.708 113.292 -0.584 RESID 36 (S): HA 4.276 4.276 4.103 0.173 RESID 36 (S): C 177.033 177.033 176.712 0.321 RESID 36 (S): CA 61.403 61.403 61.651 -0.248 RESID 36 (S): CB 62.371 62.371 62.738 -0.367 RESID 36 (S): H 8.389 8.389 8.280 0.109 RESID 37 (Q): N 121.595 121.595 120.869 0.726 RESID 37 (Q): HA 4.272 4.272 4.114 0.158 RESID 37 (Q): C 179.149 179.149 178.773 0.376 RESID 37 (Q): CA 58.638 58.638 58.812 -0.174 RESID 37 (Q): CB 29.123 29.123 28.872 0.251 RESID 37 (Q): H 7.621 7.621 7.597 0.024 RESID 38 (L): N 119.852 119.852 120.206 -0.354 RESID 38 (L): HA 3.838 3.838 3.876 -0.038 RESID 38 (L): C 179.675 179.675 178.996 0.679 RESID 38 (L): CA 57.929 57.929 57.688 0.242 RESID 38 (L): CB 40.918 40.918 41.505 -0.588 RESID 38 (L): H 8.341 8.341 8.626 -0.285 RESID 39 (D): N 122.065 122.065 120.224 1.841 RESID 39 (D): HA 4.439 4.439 4.312 0.127 RESID 39 (D): C 179.224 179.224 178.095 1.129 RESID 39 (D): CA 57.710 57.710 58.118 -0.408 RESID 39 (D): CB 40.245 40.245 40.829 -0.584 RESID 39 (D): H 7.955 7.955 8.292 -0.337 RESID 40 (D): N 121.957 121.957 120.163 1.794 RESID 40 (D): HA 4.483 4.483 4.387 0.096 RESID 40 (D): C 179.600 179.600 178.146 1.454 RESID 40 (D): CA 57.745 57.745 57.330 0.415 RESID 40 (D): CB 40.190 40.190 41.077 -0.887 RESID 40 (D): H 8.022 8.022 7.699 0.323 RESID 41 (M): N 121.160 121.160 119.777 1.383 RESID 41 (M): HA 4.204 4.204 4.038 0.166 RESID 41 (M): C 177.693 177.693 178.084 -0.391 RESID 41 (M): CA 57.634 57.634 59.645 -2.011 RESID 41 (M): CB 31.422 31.422 32.550 -1.128 RESID 41 (M): H 8.668 8.668 7.876 0.792 RESID 42 (S): N 116.421 116.421 115.335 1.086 RESID 42 (S): HA 4.304 4.304 4.210 0.094 RESID 42 (S): C 177.483 177.483 176.698 0.785 RESID 42 (S): CA 62.075 62.075 62.201 -0.126 RESID 42 (S): CB 62.765 62.765 62.814 -0.049 RESID 42 (S): H 8.375 8.375 8.462 -0.087 RESID 43 (T): N 118.797 118.797 119.413 -0.616 RESID 43 (T): HA 4.042 4.042 4.056 -0.014 RESID 43 (T): C 177.258 177.258 176.607 0.651 RESID 43 (T): CA 66.584 66.584 66.395 0.189 RESID 43 (T): CB 68.490 68.490 68.702 -0.212 RESID 43 (T): H 7.928 7.928 7.690 0.238 RESID 44 (I): N 122.960 122.960 121.647 1.313 RESID 44 (I): HA 3.930 3.930 3.938 -0.008 RESID 44 (I): C 178.564 178.564 178.192 0.372 RESID 44 (I): CA 64.483 64.483 62.495 1.988 RESID 44 (I): CB 38.015 38.015 36.145 1.870 RESID 44 (I): H 7.863 7.863 8.548 -0.685 RESID 45 (A): N 124.792 124.792 122.933 1.859 RESID 45 (A): HA 4.122 4.122 4.020 0.102 RESID 45 (A): C 179.404 179.404 179.816 -0.412 RESID 45 (A): CA 56.009 56.009 55.338 0.671 RESID 45 (A): CB 18.908 18.908 18.375 0.533 RESID 45 (A): H 8.853 8.853 8.389 0.464 RESID 46 (Q): N 116.307 116.307 117.778 -1.471 RESID 46 (Q): HA 4.068 4.068 4.095 -0.027 RESID 46 (Q): C 179.014 179.014 178.780 0.234 RESID 46 (Q): CA 58.903 58.903 57.922 0.980 RESID 46 (Q): CB 28.250 28.250 27.787 0.463 RESID 46 (Q): H 8.238 8.238 7.957 0.281 RESID 47 (S): N 115.959 115.959 117.175 -1.216 RESID 47 (S): HA 4.261 4.261 4.164 0.097 RESID 47 (S): C 177.483 177.483 176.778 0.705 RESID 47 (S): CA 61.526 61.526 61.654 -0.128 RESID 47 (S): CB 62.842 62.842 62.541 0.301 RESID 47 (S): H 8.223 8.223 7.837 0.386 RESID 48 (M): N 121.963 121.963 120.980 0.983 RESID 48 (M): HA 4.110 4.110 4.030 0.080 RESID 48 (M): C 177.798 177.798 178.408 -0.610 RESID 48 (M): CA 57.531 57.531 57.724 -0.193 RESID 48 (M): CB 31.169 31.169 31.474 -0.305 RESID 48 (M): H 8.245 8.245 8.136 0.109 RESID 49 (V): N 119.045 119.045 120.058 -1.013 RESID 49 (V): HA 3.300 3.300 3.536 -0.236 RESID 49 (V): C 177.910 177.910 178.257 -0.347 RESID 49 (V): CA 67.811 67.811 67.264 0.547 RESID 49 (V): CB 31.370 31.370 31.123 0.246 RESID 49 (V): H 7.809 7.809 8.264 -0.455 RESID 50 (Q): N 118.357 118.357 118.099 0.258 RESID 50 (Q): HA 4.091 4.091 3.924 0.167 RESID 50 (Q): C 179.449 179.449 178.648 0.801 RESID 50 (Q): CA 59.056 59.056 58.675 0.381 RESID 50 (Q): CB 28.020 28.020 27.897 0.123 RESID 50 (Q): H 8.225 8.225 8.650 -0.425 RESID 51 (S): N 117.253 117.253 116.437 0.816 RESID 51 (S): HA 4.235 4.235 4.184 0.051 RESID 51 (S): C 176.374 176.374 176.791 -0.417 RESID 51 (S): CA 62.752 62.752 62.200 0.552 RESID 51 (S): CB 62.963 62.963 62.768 0.195 RESID 51 (S): H 8.328 8.328 7.775 0.553 RESID 52 (I): N 123.114 123.114 122.470 0.644 RESID 52 (I): HA 3.599 3.599 3.601 -0.002 RESID 52 (I): C 178.684 178.684 177.696 0.988 RESID 52 (I): CA 64.736 64.736 65.332 -0.596 RESID 52 (I): CB 37.838 37.838 37.303 0.535 RESID 52 (I): H 8.147 8.147 7.858 0.289 RESID 53 (Q): N 120.011 120.011 118.703 1.308 RESID 53 (Q): HA 3.946 3.946 4.031 -0.085 RESID 53 (Q): C 179.014 179.014 177.768 1.246 RESID 53 (Q): CA 59.501 59.501 58.913 0.588 RESID 53 (Q): CB 27.901 27.901 28.294 -0.393 RESID 53 (Q): H 8.583 8.583 8.658 -0.075 RESID 54 (S): N 115.479 115.479 114.128 1.351 RESID 54 (S): HA 4.302 4.302 4.411 -0.109 RESID 54 (S): C 176.822 176.822 176.017 0.805 RESID 54 (S): CA 61.492 61.492 60.869 0.623 RESID 54 (S): CB 62.880 62.880 63.805 -0.925 RESID 54 (S): H 8.271 8.271 7.689 0.582 RESID 55 (L): N 121.519 121.519 123.519 -2.000 RESID 55 (L): HA 4.068 4.068 4.047 0.021 RESID 55 (L): C 179.434 179.434 177.353 2.081 RESID 55 (L): CA 57.793 57.793 57.848 -0.055 RESID 55 (L): CB 42.245 42.245 41.844 0.401 RESID 55 (L): H 7.974 7.974 8.331 -0.357 RESID 56 (A): N 121.040 121.040 117.113 3.927 RESID 56 (A): HA 4.228 4.228 4.415 -0.187 RESID 56 (A): C 180.530 180.530 177.841 2.689 RESID 56 (A): CA 54.331 54.331 53.123 1.208 RESID 56 (A): CB 18.075 18.075 18.553 -0.478 RESID 56 (A): H 8.032 8.032 8.063 -0.031 RESID 57 (A): N 121.325 121.325 121.042 0.283 RESID 57 (A): HA 4.219 4.219 4.322 -0.102 RESID 57 (A): C 179.344 179.344 179.091 0.253 RESID 57 (A): CA 54.446 54.446 53.729 0.717 RESID 57 (A): CB 18.470 18.470 19.475 -1.005 RESID 57 (A): H 8.030 8.030 7.435 0.595 RESID 58 (Q): N 114.257 114.257 117.223 -2.966 RESID 58 (Q): HA 4.356 4.356 4.258 0.098 RESID 58 (Q): C 176.612 176.612 176.380 0.232 RESID 58 (Q): CA 55.957 55.957 55.630 0.327 RESID 58 (Q): CB 29.767 29.767 29.086 0.681 RESID 58 (Q): H 7.751 7.751 8.300 -0.549 RESID 59 (G): N 108.304 108.304 107.160 1.144 RESID 59 (G): C 174.856 174.856 174.830 0.026 RESID 59 (G): CA 46.197 46.197 45.707 0.490 RESID 59 (G): H 7.910 7.910 7.803 0.107 RESID 60 (R): N 118.258 118.258 117.448 0.810 RESID 60 (R): HA 4.553 4.553 4.520 0.033 RESID 60 (R): C 175.847 175.847 175.944 -0.097 RESID 60 (R): CA 55.658 55.658 54.917 0.741 RESID 60 (R): CB 31.714 31.714 30.600 1.114 RESID 60 (R): H 8.108 8.108 7.910 0.198 RESID 61 (T): N 115.924 115.924 115.081 0.843 RESID 61 (T): HA 4.785 4.785 4.293 0.492 RESID 61 (T): C 173.654 173.654 174.540 -0.886 RESID 61 (T): CA 63.140 63.140 62.109 1.031 RESID 61 (T): CB 68.602 68.602 67.802 0.799 RESID 61 (T): H 7.970 7.970 7.941 0.029 RESID 62 (S): N 119.666 119.666 121.176 -1.510 RESID 62 (S): HA 4.902 4.902 4.676 0.226 RESID 62 (S): C 173.207 173.207 174.428 -1.221 RESID 62 (S): CA 56.193 56.193 56.434 -0.242 RESID 62 (S): CB 63.781 63.781 62.736 1.045 RESID 62 (S): H 7.788 7.788 7.839 -0.051 RESID 63 (P): HA 4.313 4.313 4.115 0.198 RESID 63 (P): CA 65.746 65.746 66.068 -0.322 RESID 63 (P): CB 32.147 32.147 31.863 0.284 RESID 64 (N): HA 4.550 4.550 4.573 -0.023 RESID 64 (N): CA 56.202 56.202 55.733 0.469 RESID 64 (N): CB 38.000 38.000 37.776 0.224 RESID 65 (K): N 120.530 120.530 121.488 -0.958 RESID 65 (K): HA 4.197 4.197 4.073 0.124 RESID 65 (K): C 178.999 178.999 178.885 0.114 RESID 65 (K): CA 58.250 58.250 59.447 -1.197 RESID 65 (K): CB 32.498 32.498 32.423 0.075 RESID 65 (K): H 7.770 7.770 7.665 0.105 RESID 66 (L): N 118.804 118.804 119.161 -0.357 RESID 66 (L): HA 4.070 4.070 4.062 0.008 RESID 66 (L): C 178.928 178.928 179.162 -0.234 RESID 66 (L): CA 57.928 57.928 57.681 0.247 RESID 66 (L): CB 41.329 41.329 41.517 -0.189 RESID 66 (L): H 7.932 7.932 8.006 -0.074 RESID 67 (Q): N 119.307 119.307 119.513 -0.206 RESID 67 (Q): HA 4.224 4.224 4.055 0.169 RESID 67 (Q): C 178.789 178.789 178.334 0.455 RESID 67 (Q): CA 58.862 58.862 59.243 -0.381 RESID 67 (Q): CB 28.052 28.052 28.772 -0.720 RESID 67 (Q): H 8.160 8.160 8.261 -0.101 RESID 68 (A): N 122.124 122.124 121.846 0.278 RESID 68 (A): HA 4.190 4.190 4.147 0.043 RESID 68 (A): C 180.320 180.320 179.667 0.653 RESID 68 (A): CA 55.282 55.282 54.879 0.403 RESID 68 (A): CB 18.251 18.251 18.476 -0.225 RESID 68 (A): H 7.844 7.844 7.931 -0.087 RESID 69 (L): N 119.481 119.481 118.564 0.917 RESID 69 (L): HA 3.912 3.912 3.896 0.016 RESID 69 (L): C 178.864 178.864 179.045 -0.181 RESID 69 (L): CA 57.904 57.904 57.397 0.507 RESID 69 (L): CB 41.052 41.052 40.954 0.098 RESID 69 (L): H 7.819 7.819 8.358 -0.539 RESID 70 (N): N 119.633 119.633 119.030 0.603 RESID 70 (N): HA 4.553 4.553 4.553 -0.000 RESID 70 (N): C 177.483 177.483 177.099 0.384 RESID 70 (N): CA 57.125 57.125 56.439 0.686 RESID 70 (N): CB 38.392 38.392 38.288 0.104 RESID 70 (N): H 8.265 8.265 7.984 0.281 RESID 71 (M): N 118.024 118.024 119.867 -1.843 RESID 71 (M): HA 4.201 4.201 4.169 0.032 RESID 71 (M): C 178.279 178.279 178.604 -0.325 RESID 71 (M): CA 59.445 59.445 59.523 -0.078 RESID 71 (M): CB 32.313 32.313 32.457 -0.144 RESID 71 (M): H 8.098 8.098 7.640 0.458 RESID 72 (R): N 121.985 121.985 120.553 1.432 RESID 72 (R): HA 3.981 3.981 4.013 -0.032 RESID 72 (R): C 179.059 179.059 178.674 0.385 RESID 72 (R): CA 59.058 59.058 59.032 0.026 RESID 72 (R): CB 30.120 30.120 29.686 0.434 RESID 72 (R): H 8.292 8.292 8.312 -0.020 RESID 73 (F): N 122.085 122.085 120.248 1.837 RESID 73 (F): HA 4.529 4.529 4.121 0.408 RESID 73 (F): C 177.258 177.258 176.920 0.338 RESID 73 (F): CA 59.248 59.248 60.787 -1.539 RESID 73 (F): CB 39.527 39.527 38.686 0.841 RESID 73 (F): H 8.703 8.703 8.554 0.149 RESID 74 (A): N 119.273 119.273 120.850 -1.577 RESID 74 (A): HA 3.764 3.764 3.698 0.066 RESID 74 (A): C 179.374 179.374 179.490 -0.116 RESID 74 (A): CA 55.324 55.324 55.188 0.136 RESID 74 (A): CB 20.509 20.509 18.434 2.075 RESID 74 (A): H 8.598 8.598 8.468 0.130 RESID 75 (S): N 113.611 113.611 113.284 0.327 RESID 75 (S): HA 3.636 3.636 4.199 -0.563 RESID 75 (S): CA 61.936 61.936 61.496 0.440 RESID 75 (S): CB 61.869 61.869 62.403 -0.534 RESID 75 (S): H 8.780 8.780 8.001 0.779 RESID 76 (S): N 119.013 119.013 119.733 -0.720 RESID 76 (S): HA 4.310 4.310 4.164 0.146 RESID 76 (S): CA 62.536 62.536 62.006 0.530 RESID 76 (S): CB 62.943 62.943 62.785 0.158 RESID 76 (S): H 8.210 8.210 8.100 0.110 RESID 77 (M): N 120.105 120.105 120.616 -0.511 RESID 77 (M): HA 4.027 4.027 4.118 -0.091 RESID 77 (M): C 178.354 178.354 177.821 0.533 RESID 77 (M): CA 59.954 59.954 59.015 0.939 RESID 77 (M): CB 34.616 34.616 32.412 2.204 RESID 77 (M): H 8.005 8.005 7.571 0.434 RESID 78 (A): N 121.530 121.530 123.189 -1.659 RESID 78 (A): HA 3.933 3.933 4.038 -0.105 RESID 78 (A): C 178.354 178.354 179.753 -1.399 RESID 78 (A): CA 55.427 55.427 55.599 -0.172 RESID 78 (A): CB 20.344 20.344 17.823 2.521 RESID 78 (A): H 8.550 8.550 7.957 0.593 RESID 79 (E): N 117.137 117.137 118.130 -0.993 RESID 79 (E): HA 3.919 3.919 4.004 -0.085 RESID 79 (E): C 178.894 178.894 179.202 -0.308 RESID 79 (E): CA 59.445 59.445 59.684 -0.240 RESID 79 (E): CB 29.895 29.895 29.373 0.522 RESID 79 (E): H 7.737 7.737 8.265 -0.528 RESID 80 (I): N 118.063 118.063 119.178 -1.115 RESID 80 (I): HA 3.932 3.932 3.879 0.053 RESID 80 (I): C 179.014 179.014 178.534 0.480 RESID 80 (I): CA 63.727 63.727 64.171 -0.444 RESID 80 (I): CB 38.208 38.208 37.783 0.425 RESID 80 (I): H 7.239 7.239 7.233 0.006 RESID 81 (A): N 121.494 121.494 122.187 -0.693 RESID 81 (A): HA 3.961 3.961 4.208 -0.247 RESID 81 (A): C 177.258 177.258 178.555 -1.297 RESID 81 (A): CA 54.668 54.668 54.706 -0.038 RESID 81 (A): CB 17.887 17.887 18.649 -0.762 RESID 81 (A): H 8.495 8.495 8.473 0.022 RESID 82 (A): N 116.416 116.416 117.644 -1.228 RESID 82 (A): HA 4.316 4.316 4.176 0.140 RESID 82 (A): C 177.693 177.693 178.264 -0.571 RESID 82 (A): CA 52.630 52.630 53.705 -1.075 RESID 82 (A): CB 19.224 19.224 18.945 0.279 RESID 82 (A): H 8.034 8.034 8.166 -0.132 RESID 83 (S): N 112.672 112.672 114.683 -2.011 RESID 83 (S): HA 4.299 4.299 4.513 -0.214 RESID 83 (S): C 174.856 174.856 173.593 1.263 RESID 83 (S): CA 59.329 59.329 56.285 3.044 RESID 83 (S): CB 63.943 63.943 62.191 1.752 RESID 83 (S): H 7.437 7.437 7.563 -0.126 RESID 84 (E): N 122.890 122.890 125.186 -2.296 RESID 84 (E): HA 4.420 4.420 4.443 -0.023 RESID 84 (E): C 176.597 176.597 176.556 0.041 RESID 84 (E): CA 56.586 56.586 55.834 0.752 RESID 84 (E): CB 30.648 30.648 28.320 2.328 RESID 84 (E): H 8.245 8.245 7.779 0.466 RESID 85 (E): N 122.062 122.062 125.885 -3.823 RESID 85 (E): HA 4.285 4.285 4.021 0.265 RESID 85 (E): C 177.258 177.258 177.585 -0.327 RESID 85 (E): CA 57.128 57.128 58.533 -1.405 RESID 85 (E): CB 30.121 30.121 29.478 0.643 RESID 85 (E): H 8.477 8.477 8.123 0.354 RESID 86 (G): N 110.431 110.431 106.510 3.921 RESID 86 (G): C 174.856 174.856 173.950 0.906 RESID 86 (G): CA 45.654 45.654 45.311 0.343 RESID 86 (G): H 8.563 8.563 8.422 0.141 RESID 87 (G): N 108.508 108.508 107.175 1.333 RESID 87 (G): C 174.436 174.436 174.124 0.312 RESID 87 (G): CA 45.396 45.396 44.405 0.991 RESID 87 (G): H 8.274 8.274 7.490 0.784 RESID 88 (G): N 107.821 107.821 110.225 -2.404 RESID 88 (G): C 173.325 173.325 173.122 0.203 RESID 88 (G): CA 44.814 44.814 45.508 -0.694 RESID 88 (G): H 8.105 8.105 8.316 -0.211 RESID 89 (S): N 115.747 115.747 114.966 0.781 RESID 89 (S): HA 4.582 4.582 4.634 -0.052 RESID 89 (S): C 175.066 175.066 174.539 0.527 RESID 89 (S): CA 57.256 57.256 57.291 -0.035 RESID 89 (S): CB 65.130 65.130 65.448 -0.318 RESID 89 (S): H 8.476 8.476 7.983 0.493 RESID 90 (L): N 124.735 124.735 125.749 -1.014 RESID 90 (L): HA 4.106 4.106 4.025 0.081 RESID 90 (L): C 179.434 179.434 178.046 1.388 RESID 90 (L): CA 58.434 58.434 57.742 0.692 RESID 90 (L): CB 41.377 41.377 42.147 -0.770 RESID 90 (L): H 8.860 8.860 8.679 0.181 RESID 91 (S): N 113.851 113.851 113.806 0.045 RESID 91 (S): C 177.325 177.325 176.797 0.528 RESID 91 (S): CA 61.261 61.261 61.954 -0.693 RESID 91 (S): CB 62.010 62.010 62.772 -0.762 RESID 91 (S): H 8.537 8.537 8.501 0.036 RESID 92 (T): N 120.889 120.889 118.348 2.541 RESID 92 (T): HA 3.993 3.993 4.137 -0.144 RESID 92 (T): C 176.162 176.162 176.836 -0.674 RESID 92 (T): CA 66.467 66.467 65.862 0.605 RESID 92 (T): CB 68.285 68.285 68.650 -0.365 RESID 92 (T): H 7.795 7.795 7.362 0.433 RESID 93 (K): N 120.210 120.210 122.336 -2.126 RESID 93 (K): HA 3.798 3.798 3.837 -0.039 RESID 93 (K): CA 61.044 61.044 59.677 1.367 RESID 93 (K): CB 33.470 33.470 32.255 1.216 RESID 93 (K): H 8.098 8.098 7.522 0.576 RESID 94 (T): N 111.485 111.485 111.876 -0.391 RESID 94 (T): HA 3.936 3.936 4.200 -0.264 RESID 94 (T): C 177.033 177.033 176.805 0.228 RESID 94 (T): CA 66.974 66.974 65.886 1.087 RESID 94 (T): CB 68.013 68.013 68.307 -0.294 RESID 94 (T): H 8.891 8.891 8.377 0.514 RESID 95 (S): N 118.938 118.938 117.754 1.184 RESID 95 (S): HA 4.394 4.394 4.453 -0.059 RESID 95 (S): C 177.828 177.828 176.285 1.543 RESID 95 (S): CA 61.990 61.990 61.978 0.012 RESID 95 (S): CB 62.580 62.580 63.202 -0.621 RESID 95 (S): H 8.118 8.118 7.460 0.658 RESID 96 (S): N 121.520 121.520 119.093 2.427 RESID 96 (S): HA 4.457 4.457 4.285 0.172 RESID 96 (S): CA 62.695 62.695 61.996 0.699 RESID 96 (S): CB 62.796 62.796 63.035 -0.239 RESID 96 (S): H 8.603 8.603 8.288 0.315 RESID 97 (I): N 122.420 122.420 123.574 -1.154 RESID 97 (I): HA 3.792 3.792 3.882 -0.090 RESID 97 (I): C 177.693 177.693 177.908 -0.215 RESID 97 (I): CA 66.722 66.722 65.590 1.132 RESID 97 (I): CB 38.645 38.645 37.646 0.999 RESID 97 (I): H 8.516 8.516 7.826 0.690 RESID 98 (A): N 122.031 122.031 121.568 0.463 RESID 98 (A): HA 4.063 4.063 4.109 -0.046 RESID 98 (A): C 180.740 180.740 179.844 0.896 RESID 98 (A): CA 56.158 56.158 55.543 0.615 RESID 98 (A): CB 18.347 18.347 17.930 0.417 RESID 98 (A): H 8.437 8.437 7.837 0.600 RESID 99 (S): N 115.676 115.676 114.771 0.905 RESID 99 (S): HA 4.369 4.369 4.292 0.077 RESID 99 (S): C 177.168 177.168 176.539 0.629 RESID 99 (S): CA 61.959 61.959 61.090 0.869 RESID 99 (S): CB 63.160 63.160 62.942 0.218 RESID 99 (S): H 8.611 8.611 7.844 0.767 RESID 100 (A): N 124.275 124.275 124.494 -0.219 RESID 100 (A): HA 4.243 4.243 3.979 0.264 RESID 100 (A): C 181.851 181.851 179.656 2.195 RESID 100 (A): CA 55.321 55.321 55.136 0.185 RESID 100 (A): CB 18.479 18.479 18.246 0.233 RESID 100 (A): H 8.973 8.973 8.573 0.400 RESID 101 (M): N 118.986 118.986 118.406 0.580 RESID 101 (M): HA 4.063 4.063 3.952 0.111 RESID 101 (M): C 177.483 177.483 178.784 -1.301 RESID 101 (M): CA 60.999 60.999 59.960 1.039 RESID 101 (M): CB 34.583 34.583 32.880 1.703 RESID 101 (M): H 9.072 9.072 8.944 0.128 RESID 102 (S): N 116.650 116.650 115.913 0.737 RESID 102 (S): HA 4.370 4.370 4.464 -0.094 RESID 102 (S): C 176.357 176.357 176.837 -0.480 RESID 102 (S): CA 63.278 63.278 62.598 0.680 RESID 102 (S): CB 62.523 62.523 62.860 -0.337 RESID 102 (S): H 8.673 8.673 8.474 0.199 RESID 103 (N): N 118.060 118.060 119.686 -1.626 RESID 103 (N): HA 4.477 4.477 4.551 -0.074 RESID 103 (N): C 176.603 176.603 177.227 -0.624 RESID 103 (N): CA 56.564 56.564 55.684 0.880 RESID 103 (N): CB 38.362 38.362 38.388 -0.026 RESID 103 (N): H 8.098 8.098 8.327 -0.229 RESID 104 (A): N 122.235 122.235 122.175 0.060 RESID 104 (A): HA 4.255 4.255 3.929 0.326 RESID 104 (A): C 181.701 181.701 179.751 1.950 RESID 104 (A): CA 54.815 54.815 54.719 0.096 RESID 104 (A): CB 18.177 18.177 17.819 0.358 RESID 104 (A): H 7.919 7.919 7.915 0.004 RESID 105 (F): N 119.159 119.159 118.762 0.397 RESID 105 (F): HA 4.401 4.401 4.508 -0.107 RESID 105 (F): C 179.224 179.224 178.166 1.058 RESID 105 (F): CA 63.744 63.744 61.446 2.298 RESID 105 (F): CB 39.417 39.417 38.767 0.650 RESID 105 (F): H 8.615 8.615 8.468 0.147 RESID 106 (L): N 121.765 121.765 116.805 4.960 RESID 106 (L): HA 3.741 3.741 4.165 -0.424 RESID 106 (L): C 179.074 179.074 179.075 -0.001 RESID 106 (L): CA 59.086 59.086 57.415 1.671 RESID 106 (L): CB 41.265 41.265 41.464 -0.199 RESID 106 (L): H 8.259 8.259 7.746 0.513 RESID 107 (Q): N 114.755 114.755 116.322 -1.567 RESID 107 (Q): HA 4.189 4.189 4.379 -0.190 RESID 107 (Q): C 176.822 176.822 176.844 -0.022 RESID 107 (Q): CA 57.461 57.461 57.662 -0.201 RESID 107 (Q): CB 29.393 29.393 28.878 0.514 RESID 107 (Q): H 8.176 8.176 7.835 0.341 RESID 108 (T): N 108.074 108.074 111.791 -3.717 RESID 108 (T): HA 4.517 4.517 4.473 0.044 RESID 108 (T): C 175.952 175.952 175.763 0.189 RESID 108 (T): CA 62.526 62.526 64.069 -1.543 RESID 108 (T): CB 70.320 70.320 69.526 0.794 RESID 108 (T): H 7.740 7.740 7.394 0.346 RESID 109 (T): N 113.029 113.029 114.255 -1.226 RESID 109 (T): HA 4.620 4.620 4.468 0.152 RESID 109 (T): C 176.162 176.162 176.039 0.123 RESID 109 (T): CA 62.255 62.255 62.054 0.201 RESID 109 (T): CB 70.768 70.768 70.680 0.088 RESID 109 (T): H 8.869 8.869 7.886 0.983 RESID 110 (G): N 109.433 109.433 110.968 -1.535 RESID 110 (G): C 172.889 172.889 173.593 -0.704 RESID 110 (G): CA 45.555 45.555 45.559 -0.004 RESID 110 (G): H 8.298 8.298 8.564 -0.266 RESID 111 (V): N 119.167 119.167 121.211 -2.044 RESID 111 (V): HA 4.266 4.266 4.241 0.025 RESID 111 (V): C 174.421 174.421 174.985 -0.564 RESID 111 (V): CA 60.783 60.783 60.556 0.227 RESID 111 (V): CB 35.394 35.394 34.480 0.914 RESID 111 (V): H 7.786 7.786 7.586 0.200 RESID 112 (V): N 124.920 124.920 123.459 1.461 RESID 112 (V): HA 3.251 3.251 3.912 -0.661 RESID 112 (V): C 174.646 174.646 174.810 -0.164 RESID 112 (V): CA 64.409 64.409 61.162 3.247 RESID 112 (V): CB 32.626 32.626 32.545 0.081 RESID 112 (V): H 8.721 8.721 8.218 0.503 RESID 113 (N): HA 4.505 4.505 4.545 -0.040 RESID 113 (N): CA 50.080 50.080 51.771 -1.691 RESID 113 (N): CB 36.910 36.910 38.467 -1.556 RESID 114 (Q): N 123.939 123.939 128.014 -4.075 RESID 114 (Q): HA 3.944 3.944 4.261 -0.317 RESID 114 (Q): C 174.811 174.811 174.953 -0.142 RESID 114 (Q): CA 59.348 59.348 59.882 -0.534 RESID 114 (Q): CB 26.505 26.505 26.938 -0.433 RESID 114 (Q): H 8.368 8.368 8.569 -0.201 RESID 115 (P): HA 4.243 4.243 4.119 0.124 RESID 115 (P): CA 66.602 66.602 65.909 0.692 RESID 115 (P): CB 31.215 31.215 31.275 -0.060 RESID 116 (F): N 117.612 117.612 117.491 0.121 RESID 116 (F): HA 4.209 4.209 4.387 -0.178 RESID 116 (F): C 176.597 176.597 177.546 -0.949 RESID 116 (F): CA 61.261 61.261 61.083 0.178 RESID 116 (F): CB 39.506 39.506 39.462 0.044 RESID 116 (F): H 7.249 7.249 8.286 -1.037 RESID 117 (I): N 119.233 119.233 119.765 -0.532 RESID 117 (I): HA 3.537 3.537 3.719 -0.182 RESID 117 (I): C 178.789 178.789 177.992 0.797 RESID 117 (I): CA 65.677 65.677 65.203 0.474 RESID 117 (I): CB 38.125 38.125 37.526 0.598 RESID 117 (I): H 7.652 7.652 7.631 0.021 RESID 118 (N): N 119.875 119.875 118.237 1.638 RESID 118 (N): HA 4.304 4.304 4.503 -0.199 RESID 118 (N): C 177.033 177.033 177.785 -0.752 RESID 118 (N): CA 55.716 55.716 56.204 -0.488 RESID 118 (N): CB 37.423 37.423 37.898 -0.475 RESID 118 (N): H 8.975 8.975 8.292 0.683 RESID 119 (E): N 121.029 121.029 120.476 0.553 RESID 119 (E): HA 4.026 4.026 4.099 -0.073 RESID 119 (E): C 178.564 178.564 178.752 -0.188 RESID 119 (E): CA 59.426 59.426 58.856 0.570 RESID 119 (E): CB 29.646 29.646 29.659 -0.013 RESID 119 (E): H 8.120 8.120 7.501 0.619 RESID 120 (I): N 117.654 117.654 119.943 -2.289 RESID 120 (I): HA 3.734 3.734 3.745 -0.011 RESID 120 (I): C 178.279 178.279 178.251 0.028 RESID 120 (I): CA 62.756 62.756 65.314 -2.558 RESID 120 (I): CB 35.645 35.645 37.978 -2.333 RESID 120 (I): H 8.077 8.077 7.792 0.285 RESID 121 (T): N 112.585 112.585 113.103 -0.518 RESID 121 (T): HA 3.753 3.753 3.908 -0.155 RESID 121 (T): C 177.258 177.258 176.711 0.547 RESID 121 (T): CA 67.090 67.090 66.462 0.628 RESID 121 (T): CB 68.254 68.254 68.488 -0.234 RESID 121 (T): H 8.640 8.640 7.918 0.722 RESID 122 (Q): N 123.063 123.063 121.031 2.032 RESID 122 (Q): HA 4.091 4.091 4.143 -0.052 RESID 122 (Q): C 179.014 179.014 178.658 0.356 RESID 122 (Q): CA 59.192 59.192 58.454 0.738 RESID 122 (Q): CB 28.020 28.020 27.942 0.078 RESID 122 (Q): H 8.111 8.111 7.596 0.515 RESID 123 (L): N 120.494 120.494 120.517 -0.023 RESID 123 (L): HA 3.841 3.841 3.937 -0.096 RESID 123 (L): C 178.354 178.354 179.087 -0.733 RESID 123 (L): CA 58.005 58.005 57.896 0.109 RESID 123 (L): CB 42.580 42.580 41.436 1.144 RESID 123 (L): H 8.131 8.131 7.905 0.226 RESID 124 (V): N 118.543 118.543 120.938 -2.395 RESID 124 (V): HA 3.560 3.560 3.644 -0.084 RESID 124 (V): C 177.453 177.453 178.367 -0.914 RESID 124 (V): CA 67.297 67.297 67.110 0.187 RESID 124 (V): CB 31.526 31.526 31.289 0.237 RESID 124 (V): H 8.732 8.732 8.716 0.016 RESID 125 (S): N 112.449 112.449 114.670 -2.221 RESID 125 (S): HA 4.044 4.044 4.088 -0.044 RESID 125 (S): C 175.937 175.937 176.791 -0.854 RESID 125 (S): CA 62.356 62.356 61.998 0.358 RESID 125 (S): CB 62.890 62.890 62.974 -0.084 RESID 125 (S): H 7.863 7.863 7.758 0.105 RESID 126 (M): N 120.797 120.797 121.296 -0.499 RESID 126 (M): HA 4.051 4.051 4.151 -0.100 RESID 126 (M): C 179.254 179.254 177.571 1.683 RESID 126 (M): CA 58.939 58.939 58.722 0.217 RESID 126 (M): CB 32.625 32.625 32.633 -0.008 RESID 126 (M): H 8.033 8.033 7.447 0.586 RESID 127 (F): N 118.244 118.244 118.532 -0.288 RESID 127 (F): HA 4.398 4.398 4.226 0.172 RESID 127 (F): C 178.128 178.128 177.248 0.880 RESID 127 (F): CA 59.991 59.991 60.426 -0.435 RESID 127 (F): CB 38.584 38.584 38.153 0.431 RESID 127 (F): H 8.753 8.753 8.468 0.285 RESID 128 (A): N 120.518 120.518 120.743 -0.225 RESID 128 (A): HA 4.152 4.152 4.273 -0.121 RESID 128 (A): C 178.789 178.789 180.433 -1.644 RESID 128 (A): CA 54.570 54.570 54.681 -0.111 RESID 128 (A): CB 19.373 19.373 18.529 0.844 RESID 128 (A): H 8.681 8.681 8.460 0.221 RESID 129 (Q): N 115.315 115.315 119.222 -3.907 RESID 129 (Q): HA 4.197 4.197 4.085 0.112 RESID 129 (Q): C 177.258 177.258 178.384 -1.126 RESID 129 (Q): CA 57.519 57.519 58.365 -0.846 RESID 129 (Q): CB 29.271 29.271 28.605 0.666 RESID 129 (Q): H 7.835 7.835 7.907 -0.072 RESID 130 (A): N 121.556 121.556 118.655 2.901 RESID 130 (A): HA 4.285 4.285 4.281 0.004 RESID 130 (A): C 178.564 178.564 178.230 0.334 RESID 130 (A): CA 53.823 53.823 52.823 1.000 RESID 130 (A): CB 19.058 19.058 18.548 0.510 RESID 130 (A): H 7.758 7.758 7.676 0.082 RESID 131 (G): N 105.780 105.780 105.748 0.032 RESID 131 (G): C 173.970 173.970 174.860 -0.890 RESID 131 (G): CA 45.702 45.702 45.256 0.446 RESID 131 (G): H 8.222 8.222 7.699 0.523 RESID 132 (M): N 118.358 118.358 120.336 -1.978 RESID 132 (M): HA 4.540 4.540 4.268 0.272 RESID 132 (M): C 175.952 175.952 177.017 -1.065 RESID 132 (M): CA 55.611 55.611 57.989 -2.378 RESID 132 (M): CB 33.473 33.473 33.342 0.132 RESID 132 (M): H 7.763 7.763 7.507 0.256 RESID 133 (N): N 119.002 119.002 114.932 4.070 RESID 133 (N): HA 4.725 4.725 4.810 -0.085 RESID 133 (N): C 174.646 174.646 173.803 0.843 RESID 133 (N): CA 53.512 53.512 53.255 0.257 RESID 133 (N): CB 39.301 39.301 39.959 -0.658 RESID 133 (N): H 8.289 8.289 8.269 0.020 RESID 134 (D): N 120.907 120.907 118.775 2.132 RESID 134 (D): HA 4.659 4.659 4.461 0.198 RESID 134 (D): C 176.162 176.162 175.769 0.393 RESID 134 (D): CA 54.379 54.379 55.357 -0.978 RESID 134 (D): CB 41.291 41.291 41.207 0.084 RESID 134 (D): H 8.364 8.364 8.605 -0.241 RESID 135 (V): N 119.971 119.971 119.950 0.021 RESID 135 (V): HA 4.214 4.214 4.391 -0.177 RESID 135 (V): C 176.162 176.162 174.468 1.694 RESID 135 (V): CA 62.157 62.157 62.279 -0.122 RESID 135 (V): CB 32.644 32.644 31.703 0.942 RESID 135 (V): H 8.118 8.118 7.748 0.370 RESID 136 (S): N 119.918 119.918 121.401 -1.483 RESID 136 (S): HA 4.462 4.462 4.708 -0.246 RESID 136 (S): C 173.325 173.325 173.012 0.313 RESID 136 (S): CA 58.342 58.342 57.949 0.393 RESID 136 (S): CB 64.041 64.041 64.987 -0.946 RESID 136 (S): H 8.410 8.410 7.737 0.673 N HA C CA CB H RESID 4 (N): 0.397 -0.338 5.282 2.295 2.585 -0.479 RESID 6 (H): ----- -0.039 ----- 0.629 -0.883 ----- RESID 7 (T): -7.775 0.095 0.426 -0.488 1.067 -0.245 RESID 8 (T): -6.055 -0.171 -0.522 -0.872 -2.191 0.357 RESID 9 (P): ----- -0.067 ----- -0.975 -0.097 ----- RESID 10 (W): -2.195 0.334 -0.795 -1.340 2.372 -0.323 RESID 11 (T): -6.977 -0.299 -0.446 -0.010 0.109 -0.285 RESID 12 (N): -0.222 0.082 -0.630 -0.254 -0.001 -0.279 RESID 13 (P): ----- -0.079 ----- -0.751 0.420 ----- RESID 14 (G): 2.651 ----- -0.661 0.222 ----- -0.065 RESID 15 (L): 1.445 0.117 -0.066 0.687 0.035 0.106 RESID 16 (A): -0.757 -0.046 -0.518 0.805 0.749 0.139 RESID 17 (E): -0.337 -0.024 -0.998 0.422 0.666 -0.367 RESID 18 (N): -0.699 -0.001 0.927 0.699 -0.094 0.146 RESID 19 (F): -1.511 -0.243 -0.443 0.583 0.354 1.036 RESID 20 (M): 1.627 0.298 0.300 0.335 0.987 0.605 RESID 21 (N): -1.236 0.101 0.167 -0.489 -0.501 0.399 RESID 22 (S): 0.240 -0.342 1.662 1.248 0.021 -0.057 RESID 23 (F): -0.045 -0.078 -1.275 -0.670 -0.064 0.884 RESID 24 (M): 1.005 0.243 1.057 0.019 -0.315 -0.040 RESID 25 (Q): 0.647 -0.027 1.126 0.422 -0.325 0.307 RESID 26 (G): 1.976 ----- 0.293 1.136 ----- 0.344 RESID 27 (L): -0.464 -0.220 -0.071 0.340 0.473 0.314 RESID 28 (S): -4.211 -0.119 -0.933 0.340 0.408 -0.695 RESID 29 (S): -0.836 0.186 -0.178 -0.588 0.507 -0.132 RESID 30 (M): -0.271 0.138 -0.113 1.528 0.746 0.096 RESID 31 (P): ----- 0.157 ----- -0.222 0.260 ----- RESID 32 (G): -1.640 ----- -0.865 0.982 ----- 0.040 RESID 33 (F): -1.430 -0.144 0.877 0.237 0.178 0.509 RESID 34 (T): 1.206 -0.084 0.365 0.680 -0.559 0.929 RESID 35 (A): -2.403 -0.031 1.298 0.422 -0.575 0.089 RESID 36 (S): -0.584 0.173 0.321 -0.248 -0.367 0.109 RESID 37 (Q): 0.726 0.158 0.376 -0.174 0.251 0.024 RESID 38 (L): -0.354 -0.038 0.679 0.242 -0.588 -0.285 RESID 39 (D): 1.841 0.127 1.129 -0.408 -0.584 -0.337 RESID 40 (D): 1.794 0.096 1.454 0.415 -0.887 0.323 RESID 41 (M): 1.383 0.166 -0.391 -2.011 -1.128 0.792 RESID 42 (S): 1.086 0.094 0.785 -0.126 -0.049 -0.087 RESID 43 (T): -0.616 -0.014 0.651 0.189 -0.212 0.238 RESID 44 (I): 1.313 -0.008 0.372 1.988 1.870 -0.685 RESID 45 (A): 1.859 0.102 -0.412 0.671 0.533 0.464 RESID 46 (Q): -1.471 -0.027 0.234 0.980 0.463 0.281 RESID 47 (S): -1.216 0.097 0.705 -0.128 0.301 0.386 RESID 48 (M): 0.983 0.080 -0.610 -0.193 -0.305 0.109 RESID 49 (V): -1.013 -0.236 -0.347 0.547 0.246 -0.455 RESID 50 (Q): 0.258 0.167 0.801 0.381 0.123 -0.425 RESID 51 (S): 0.816 0.051 -0.417 0.552 0.195 0.553 RESID 52 (I): 0.644 -0.002 0.988 -0.596 0.535 0.289 RESID 53 (Q): 1.308 -0.085 1.246 0.588 -0.393 -0.075 RESID 54 (S): 1.351 -0.109 0.805 0.623 -0.925 0.582 RESID 55 (L): -2.000 0.021 2.081 -0.055 0.401 -0.357 RESID 56 (A): 3.927 -0.187 2.689 1.208 -0.478 -0.031 RESID 57 (A): 0.283 -0.102 0.253 0.717 -1.005 0.595 RESID 58 (Q): -2.966 0.098 0.232 0.327 0.681 -0.549 RESID 59 (G): 1.144 ----- 0.026 0.490 ----- 0.107 RESID 60 (R): 0.810 0.033 -0.097 0.741 1.114 0.198 RESID 61 (T): 0.843 0.492 -0.886 1.031 0.799 0.029 RESID 62 (S): -1.510 0.226 -1.221 -0.242 1.045 -0.051 RESID 63 (P): ----- 0.198 ----- -0.322 0.284 ----- RESID 64 (N): ----- -0.023 ----- 0.469 0.224 ----- RESID 65 (K): -0.958 0.124 0.114 -1.197 0.075 0.105 RESID 66 (L): -0.357 0.008 -0.234 0.247 -0.189 -0.074 RESID 67 (Q): -0.206 0.169 0.455 -0.381 -0.720 -0.101 RESID 68 (A): 0.278 0.043 0.653 0.403 -0.225 -0.087 RESID 69 (L): 0.917 0.016 -0.181 0.507 0.098 -0.539 RESID 70 (N): 0.603 -0.000 0.384 0.686 0.104 0.281 RESID 71 (M): -1.843 0.032 -0.325 -0.078 -0.144 0.458 RESID 72 (R): 1.432 -0.032 0.385 0.026 0.434 -0.020 RESID 73 (F): 1.837 0.408 0.338 -1.539 0.841 0.149 RESID 74 (A): -1.577 0.066 -0.116 0.136 2.075 0.130 RESID 75 (S): 0.327 -0.563 ----- 0.440 -0.534 0.779 RESID 76 (S): -0.720 0.146 ----- 0.530 0.158 0.110 RESID 77 (M): -0.511 -0.091 0.533 0.939 2.204 0.434 RESID 78 (A): -1.659 -0.105 -1.399 -0.172 2.521 0.593 RESID 79 (E): -0.993 -0.085 -0.308 -0.240 0.522 -0.528 RESID 80 (I): -1.115 0.053 0.480 -0.444 0.425 0.006 RESID 81 (A): -0.693 -0.247 -1.297 -0.038 -0.762 0.022 RESID 82 (A): -1.228 0.140 -0.571 -1.075 0.279 -0.132 RESID 83 (S): -2.011 -0.214 1.263 3.044 1.752 -0.126 RESID 84 (E): -2.296 -0.023 0.041 0.752 2.328 0.466 RESID 85 (E): -3.823 0.265 -0.327 -1.405 0.643 0.354 RESID 86 (G): 3.921 ----- 0.906 0.343 ----- 0.141 RESID 87 (G): 1.333 ----- 0.312 0.991 ----- 0.784 RESID 88 (G): -2.404 ----- 0.203 -0.694 ----- -0.211 RESID 89 (S): 0.781 -0.052 0.527 -0.035 -0.318 0.493 RESID 90 (L): -1.014 0.081 1.388 0.692 -0.770 0.181 RESID 91 (S): 0.045 ----- 0.528 -0.693 -0.762 0.036 RESID 92 (T): 2.541 -0.144 -0.674 0.605 -0.365 0.433 RESID 93 (K): -2.126 -0.039 ----- 1.367 1.216 0.576 RESID 94 (T): -0.391 -0.264 0.228 1.087 -0.294 0.514 RESID 95 (S): 1.184 -0.059 1.543 0.012 -0.621 0.658 RESID 96 (S): 2.427 0.172 ----- 0.699 -0.239 0.315 RESID 97 (I): -1.154 -0.090 -0.215 1.132 0.999 0.690 RESID 98 (A): 0.463 -0.046 0.896 0.615 0.417 0.600 RESID 99 (S): 0.905 0.077 0.629 0.869 0.218 0.767 RESID 100 (A): -0.219 0.264 2.195 0.185 0.233 0.400 RESID 101 (M): 0.580 0.111 -1.301 1.039 1.703 0.128 RESID 102 (S): 0.737 -0.094 -0.480 0.680 -0.337 0.199 RESID 103 (N): -1.626 -0.074 -0.624 0.880 -0.026 -0.229 RESID 104 (A): 0.060 0.326 1.950 0.096 0.358 0.004 RESID 105 (F): 0.397 -0.107 1.058 2.298 0.650 0.147 RESID 106 (L): 4.960 -0.424 -0.001 1.671 -0.199 0.513 RESID 107 (Q): -1.567 -0.190 -0.022 -0.201 0.514 0.341 RESID 108 (T): -3.717 0.044 0.189 -1.543 0.794 0.346 RESID 109 (T): -1.226 0.152 0.123 0.201 0.088 0.983 RESID 110 (G): -1.535 ----- -0.704 -0.004 ----- -0.266 RESID 111 (V): -2.044 0.025 -0.564 0.227 0.914 0.200 RESID 112 (V): 1.461 -0.661 -0.164 3.247 0.081 0.503 RESID 113 (N): ----- -0.040 ----- -1.691 -1.556 ----- RESID 114 (Q): -4.075 -0.317 -0.142 -0.534 -0.433 -0.201 RESID 115 (P): ----- 0.124 ----- 0.692 -0.060 ----- RESID 116 (F): 0.121 -0.178 -0.949 0.178 0.044 -1.037 RESID 117 (I): -0.532 -0.182 0.797 0.474 0.598 0.021 RESID 118 (N): 1.638 -0.199 -0.752 -0.488 -0.475 0.683 RESID 119 (E): 0.553 -0.073 -0.188 0.570 -0.013 0.619 RESID 120 (I): -2.289 -0.011 0.028 -2.558 -2.333 0.285 RESID 121 (T): -0.518 -0.155 0.547 0.628 -0.234 0.722 RESID 122 (Q): 2.032 -0.052 0.356 0.738 0.078 0.515 RESID 123 (L): -0.023 -0.096 -0.733 0.109 1.144 0.226 RESID 124 (V): -2.395 -0.084 -0.914 0.187 0.237 0.016 RESID 125 (S): -2.221 -0.044 -0.854 0.358 -0.084 0.105 RESID 126 (M): -0.499 -0.100 1.683 0.217 -0.008 0.586 RESID 127 (F): -0.288 0.172 0.880 -0.435 0.431 0.285 RESID 128 (A): -0.225 -0.121 -1.644 -0.111 0.844 0.221 RESID 129 (Q): -3.907 0.112 -1.126 -0.846 0.666 -0.072 RESID 130 (A): 2.901 0.004 0.334 1.000 0.510 0.082 RESID 131 (G): 0.032 ----- -0.890 0.446 ----- 0.523 RESID 132 (M): -1.978 0.272 -1.065 -2.378 0.132 0.256 RESID 133 (N): 4.070 -0.085 0.843 0.257 -0.658 0.020 RESID 134 (D): 2.132 0.198 0.393 -0.978 0.084 -0.241 RESID 135 (V): 0.021 -0.177 1.694 -0.122 0.942 0.370 RESID 136 (S): -1.483 -0.246 0.313 0.393 -0.946 0.673 DATA CS_STAT_INFO N RMS: 2.009 ppm Count: 124 Average Difference: 0.290 +/- 1.996 ppm DATA CS_STAT_INFO HA RMS: 0.203 ppm Count: 140 Average Difference: -0.021 +/- 0.203 ppm DATA CS_STAT_INFO C RMS: 0.976 ppm Count: 120 Average Difference: -0.193 +/- 0.961 ppm DATA CS_STAT_INFO CA RMS: 0.913 ppm Count: 133 Average Difference: -0.204 +/- 0.893 ppm DATA CS_STAT_INFO CB RMS: 0.849 ppm Count: 123 Average Difference: -0.191 +/- 0.830 ppm DATA CS_STAT_INFO HN RMS: 0.419 ppm Count: 124 Average Difference: -0.171 +/- 0.384 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 3 (G): CA 45.200 45.200 45.217 -0.017 RESID 4 (N): N 124.083 124.083 118.676 5.407 RESID 4 (N): HA 4.530 4.530 4.955 -0.425 RESID 4 (N): C 179.449 179.449 175.561 3.888 RESID 4 (N): CA 54.803 54.803 53.571 1.232 RESID 4 (N): CB 41.106 41.106 40.862 0.244 RESID 4 (N): H 7.981 7.981 8.147 -0.166 RESID 6 (H): HA 4.693 4.693 4.746 -0.053 RESID 6 (H): CA 56.115 56.115 54.855 1.260 RESID 6 (H): CB 31.011 31.011 28.881 2.130 RESID 7 (T): N 115.238 115.238 124.138 -8.900 RESID 7 (T): HA 4.318 4.318 4.147 0.171 RESID 7 (T): C 173.970 173.970 173.826 0.144 RESID 7 (T): CA 62.099 62.099 63.271 -1.172 RESID 7 (T): CB 69.779 69.779 68.498 1.281 RESID 7 (T): H 8.120 8.120 7.826 0.294 RESID 8 (T): N 115.713 115.713 122.168 -6.455 RESID 8 (T): HA 4.146 4.146 4.389 -0.243 RESID 8 (T): C 172.664 172.664 172.957 -0.293 RESID 8 (T): CA 58.349 58.349 58.669 -0.320 RESID 8 (T): CB 69.219 69.219 70.899 -1.680 RESID 8 (T): H 7.977 7.977 7.805 0.172 RESID 9 (P): HA 3.939 3.939 3.804 0.135 RESID 9 (P): CA 62.965 62.965 64.020 -1.055 RESID 9 (P): CB 30.610 30.610 30.707 -0.097 RESID 10 (W): N 111.487 111.487 114.768 -3.281 RESID 10 (W): HA 4.899 4.899 4.593 0.306 RESID 10 (W): C 175.817 175.817 176.519 -0.702 RESID 10 (W): CA 54.292 54.292 55.280 -0.988 RESID 10 (W): CB 31.219 31.219 28.614 2.605 RESID 10 (W): H 6.681 6.681 7.007 -0.326 RESID 11 (T): N 106.120 106.120 112.541 -6.421 RESID 11 (T): HA 3.905 3.905 4.083 -0.178 RESID 11 (T): C 173.970 173.970 174.826 -0.856 RESID 11 (T): CA 63.937 63.937 63.778 0.159 RESID 11 (T): CB 69.242 69.242 69.166 0.076 RESID 11 (T): H 7.189 7.189 7.345 -0.156 RESID 12 (N): N 116.403 116.403 117.795 -1.392 RESID 12 (N): HA 5.115 5.115 5.125 -0.010 RESID 12 (N): C 172.889 172.889 173.881 -0.992 RESID 12 (N): CA 51.276 51.276 50.139 1.137 RESID 12 (N): CB 40.474 40.474 40.580 -0.106 RESID 12 (N): H 7.282 7.282 7.930 -0.648 RESID 13 (P): HA 4.210 4.210 4.376 -0.166 RESID 13 (P): CA 65.516 65.516 66.010 -0.494 RESID 13 (P): CB 32.418 32.418 31.946 0.472 RESID 14 (G): N 108.796 108.796 106.169 2.627 RESID 14 (G): C 175.952 175.952 176.581 -0.629 RESID 14 (G): CA 47.073 47.073 46.703 0.370 RESID 14 (G): H 8.363 8.363 8.448 -0.085 RESID 15 (L): N 124.473 124.473 123.765 0.708 RESID 15 (L): HA 4.335 4.335 4.101 0.234 RESID 15 (L): C 178.564 178.564 178.805 -0.241 RESID 15 (L): CA 57.402 57.402 57.565 -0.162 RESID 15 (L): CB 41.600 41.600 41.192 0.408 RESID 15 (L): H 7.890 7.890 7.755 0.135 RESID 16 (A): N 121.371 121.371 121.207 0.164 RESID 16 (A): HA 4.000 4.000 3.959 0.041 RESID 16 (A): C 179.104 179.104 179.780 -0.676 RESID 16 (A): CA 56.360 56.360 55.354 1.006 RESID 16 (A): CB 19.351 19.351 18.256 1.095 RESID 16 (A): H 8.429 8.429 8.173 0.256 RESID 17 (E): N 117.199 117.199 119.326 -2.127 RESID 17 (E): HA 3.964 3.964 4.026 -0.062 RESID 17 (E): C 177.993 177.993 178.927 -0.934 RESID 17 (E): CA 59.543 59.543 59.339 0.204 RESID 17 (E): CB 29.932 29.932 29.477 0.455 RESID 17 (E): H 8.030 8.030 8.301 -0.271 RESID 18 (N): N 118.433 118.433 118.158 0.275 RESID 18 (N): HA 4.546 4.546 4.510 0.036 RESID 18 (N): C 178.347 178.347 177.930 0.417 RESID 18 (N): CA 56.226 56.226 55.831 0.395 RESID 18 (N): CB 38.124 38.124 38.346 -0.223 RESID 18 (N): H 8.075 8.075 8.189 -0.114 RESID 19 (F): N 122.078 122.078 124.015 -1.937 RESID 19 (F): HA 3.881 3.881 4.144 -0.263 RESID 19 (F): C 176.837 176.837 177.124 -0.287 RESID 19 (F): CA 62.230 62.230 61.859 0.371 RESID 19 (F): CB 39.450 39.450 39.148 0.302 RESID 19 (F): H 9.623 9.623 8.747 0.876 RESID 20 (M): N 118.264 118.264 117.388 0.876 RESID 20 (M): HA 4.424 4.424 4.158 0.266 RESID 20 (M): C 178.924 178.924 178.881 0.043 RESID 20 (M): CA 57.480 57.480 57.317 0.163 RESID 20 (M): CB 31.929 31.929 31.157 0.772 RESID 20 (M): H 8.865 8.865 8.668 0.197 RESID 21 (N): N 118.455 118.455 118.863 -0.408 RESID 21 (N): HA 4.542 4.542 4.421 0.121 RESID 21 (N): C 178.249 178.249 177.759 0.490 RESID 21 (N): CA 56.305 56.305 57.137 -0.832 RESID 21 (N): CB 37.916 37.916 38.484 -0.568 RESID 21 (N): H 8.453 8.453 8.458 -0.005 RESID 22 (S): N 116.036 116.036 115.477 0.559 RESID 22 (S): HA 4.196 4.196 4.231 -0.035 RESID 22 (S): C 178.143 178.143 176.568 1.575 RESID 22 (S): CA 62.256 62.256 60.686 1.570 RESID 22 (S): CB 62.870 62.870 62.843 0.027 RESID 22 (S): H 7.959 7.959 8.205 -0.246 RESID 23 (F): N 124.987 124.987 124.749 0.238 RESID 23 (F): HA 4.005 4.005 4.089 -0.084 RESID 23 (F): C 175.652 175.652 177.238 -1.586 RESID 23 (F): CA 60.525 60.525 61.029 -0.504 RESID 23 (F): CB 38.899 38.899 38.743 0.156 RESID 23 (F): H 9.045 9.045 8.405 0.640 RESID 24 (M): N 117.260 117.260 116.788 0.472 RESID 24 (M): HA 4.040 4.040 3.728 0.312 RESID 24 (M): C 179.797 179.797 178.438 1.359 RESID 24 (M): CA 56.047 56.047 56.813 -0.766 RESID 24 (M): CB 30.308 30.308 31.235 -0.927 RESID 24 (M): H 8.302 8.302 8.323 -0.021 RESID 25 (Q): N 120.167 120.167 118.069 2.098 RESID 25 (Q): HA 3.985 3.985 4.097 -0.112 RESID 25 (Q): C 179.870 179.870 178.504 1.366 RESID 25 (Q): CA 59.136 59.136 58.594 0.542 RESID 25 (Q): CB 28.234 28.234 28.090 0.144 RESID 25 (Q): H 8.038 8.038 7.844 0.194 RESID 26 (G): N 107.636 107.636 106.097 1.539 RESID 26 (G): C 176.387 176.387 175.853 0.534 RESID 26 (G): CA 46.911 46.911 45.217 1.694 RESID 26 (G): H 8.095 8.095 7.646 0.449 RESID 27 (L): N 122.877 122.877 123.697 -0.820 RESID 27 (L): HA 3.783 3.783 3.996 -0.213 RESID 27 (L): C 178.564 178.564 178.553 0.011 RESID 27 (L): CA 57.262 57.262 56.826 0.436 RESID 27 (L): CB 42.076 42.076 41.584 0.492 RESID 27 (L): H 8.369 8.369 7.967 0.402 RESID 28 (S): N 109.474 109.474 114.157 -4.683 RESID 28 (S): HA 4.138 4.138 4.180 -0.042 RESID 28 (S): C 174.421 174.421 175.398 -0.977 RESID 28 (S): CA 61.153 61.153 61.174 -0.021 RESID 28 (S): CB 63.320 63.320 62.932 0.388 RESID 28 (S): H 7.527 7.527 8.257 -0.730 RESID 29 (S): N 114.550 114.550 115.054 -0.504 RESID 29 (S): HA 4.734 4.734 4.592 0.142 RESID 29 (S): C 173.970 173.970 174.241 -0.271 RESID 29 (S): CA 57.927 57.927 58.172 -0.245 RESID 29 (S): CB 64.500 64.500 63.846 0.654 RESID 29 (S): H 7.449 7.449 7.484 -0.035 RESID 30 (M): N 122.420 122.420 122.961 -0.541 RESID 30 (M): HA 4.952 4.952 4.824 0.128 RESID 30 (M): C 174.195 174.195 174.116 0.079 RESID 30 (M): CA 53.638 53.638 51.788 1.851 RESID 30 (M): CB 32.305 32.305 31.607 0.698 RESID 30 (M): H 7.674 7.674 7.743 -0.069 RESID 31 (P): HA 4.669 4.669 4.463 0.206 RESID 31 (P): CA 62.880 62.880 63.426 -0.546 RESID 31 (P): CB 32.742 32.742 32.238 0.504 RESID 32 (G): N 106.222 106.222 110.307 -4.085 RESID 32 (G): C 172.454 172.454 173.823 -1.369 RESID 32 (G): CA 45.608 45.608 44.666 0.942 RESID 32 (G): H 8.415 8.415 8.501 -0.086 RESID 33 (F): N 116.404 116.404 119.493 -3.089 RESID 33 (F): HA 5.167 5.167 4.928 0.239 RESID 33 (F): C 176.387 176.387 174.685 1.702 RESID 33 (F): CA 56.750 56.750 56.985 -0.235 RESID 33 (F): CB 42.080 42.080 41.766 0.315 RESID 33 (F): H 7.871 7.871 7.505 0.366 RESID 34 (T): N 113.684 113.684 112.366 1.318 RESID 34 (T): HA 4.545 4.545 4.630 -0.085 RESID 34 (T): C 175.066 175.066 174.744 0.322 RESID 34 (T): CA 60.339 60.339 59.241 1.098 RESID 34 (T): CB 70.381 70.381 70.860 -0.479 RESID 34 (T): H 8.899 8.899 8.143 0.756 RESID 35 (A): N 122.927 122.927 126.146 -3.219 RESID 35 (A): HA 4.092 4.092 3.991 0.101 RESID 35 (A): C 180.755 180.755 179.147 1.608 RESID 35 (A): CA 55.827 55.827 55.233 0.594 RESID 35 (A): CB 18.098 18.098 18.811 -0.713 RESID 35 (A): H 8.864 8.864 8.739 0.125 RESID 36 (S): N 112.708 112.708 113.520 -0.812 RESID 36 (S): HA 4.276 4.276 4.023 0.253 RESID 36 (S): C 177.033 177.033 176.748 0.285 RESID 36 (S): CA 61.403 61.403 61.563 -0.160 RESID 36 (S): CB 62.371 62.371 63.053 -0.683 RESID 36 (S): H 8.389 8.389 7.847 0.542 RESID 37 (Q): N 121.595 121.595 120.682 0.913 RESID 37 (Q): HA 4.272 4.272 4.159 0.113 RESID 37 (Q): C 179.149 179.149 178.270 0.879 RESID 37 (Q): CA 58.638 58.638 58.437 0.201 RESID 37 (Q): CB 29.123 29.123 29.052 0.071 RESID 37 (Q): H 7.621 7.621 7.680 -0.059 RESID 38 (L): N 119.852 119.852 121.104 -1.252 RESID 38 (L): HA 3.838 3.838 3.897 -0.059 RESID 38 (L): C 179.675 179.675 178.472 1.203 RESID 38 (L): CA 57.929 57.929 57.662 0.267 RESID 38 (L): CB 40.918 40.918 41.487 -0.569 RESID 38 (L): H 8.341 8.341 8.483 -0.142 RESID 39 (D): N 122.065 122.065 120.333 1.732 RESID 39 (D): HA 4.439 4.439 4.228 0.211 RESID 39 (D): C 179.224 179.224 178.374 0.850 RESID 39 (D): CA 57.710 57.710 58.192 -0.482 RESID 39 (D): CB 40.245 40.245 40.696 -0.451 RESID 39 (D): H 7.955 7.955 8.437 -0.482 RESID 40 (D): N 121.957 121.957 119.656 2.301 RESID 40 (D): HA 4.483 4.483 4.401 0.082 RESID 40 (D): C 179.600 179.600 178.625 0.975 RESID 40 (D): CA 57.745 57.745 57.327 0.418 RESID 40 (D): CB 40.190 40.190 40.819 -0.629 RESID 40 (D): H 8.022 8.022 7.583 0.439 RESID 41 (M): N 121.160 121.160 120.352 0.808 RESID 41 (M): HA 4.204 4.204 4.063 0.141 RESID 41 (M): C 177.693 177.693 177.913 -0.220 RESID 41 (M): CA 57.634 57.634 59.068 -1.433 RESID 41 (M): CB 31.422 31.422 32.595 -1.173 RESID 41 (M): H 8.668 8.668 7.685 0.983 RESID 42 (S): N 116.421 116.421 114.804 1.617 RESID 42 (S): HA 4.304 4.304 4.212 0.092 RESID 42 (S): C 177.483 177.483 176.879 0.604 RESID 42 (S): CA 62.075 62.075 62.184 -0.109 RESID 42 (S): CB 62.765 62.765 63.113 -0.348 RESID 42 (S): H 8.375 8.375 8.434 -0.059 RESID 43 (T): N 118.797 118.797 118.750 0.047 RESID 43 (T): HA 4.042 4.042 4.069 -0.027 RESID 43 (T): C 177.258 177.258 176.563 0.695 RESID 43 (T): CA 66.584 66.584 66.853 -0.269 RESID 43 (T): CB 68.490 68.490 68.559 -0.069 RESID 43 (T): H 7.928 7.928 7.724 0.204 RESID 44 (I): N 122.960 122.960 121.369 1.591 RESID 44 (I): HA 3.930 3.930 3.830 0.100 RESID 44 (I): C 178.564 178.564 178.007 0.557 RESID 44 (I): CA 64.483 64.483 62.359 2.124 RESID 44 (I): CB 38.015 38.015 36.524 1.491 RESID 44 (I): H 7.863 7.863 8.084 -0.221 RESID 45 (A): N 124.792 124.792 121.925 2.867 RESID 45 (A): HA 4.122 4.122 4.006 0.116 RESID 45 (A): C 179.404 179.404 179.633 -0.229 RESID 45 (A): CA 56.009 56.009 55.150 0.859 RESID 45 (A): CB 18.908 18.908 18.418 0.490 RESID 45 (A): H 8.853 8.853 8.219 0.634 RESID 46 (Q): N 116.307 116.307 116.928 -0.621 RESID 46 (Q): HA 4.068 4.068 4.455 -0.387 RESID 46 (Q): C 179.014 179.014 178.650 0.364 RESID 46 (Q): CA 58.903 58.903 57.942 0.961 RESID 46 (Q): CB 28.250 28.250 28.079 0.171 RESID 46 (Q): H 8.238 8.238 8.050 0.188 RESID 47 (S): N 115.959 115.959 113.934 2.025 RESID 47 (S): HA 4.261 4.261 4.214 0.047 RESID 47 (S): C 177.483 177.483 174.531 2.952 RESID 47 (S): CA 61.526 61.526 60.690 0.836 RESID 47 (S): CB 62.842 62.842 62.705 0.137 RESID 47 (S): H 8.223 8.223 7.812 0.411 RESID 48 (M): N 121.963 121.963 119.032 2.931 RESID 48 (M): HA 4.110 4.110 4.260 -0.150 RESID 48 (M): C 177.798 177.798 177.165 0.633 RESID 48 (M): CA 57.531 57.531 56.951 0.580 RESID 48 (M): CB 31.169 31.169 32.785 -1.616 RESID 48 (M): H 8.245 8.245 7.342 0.903 RESID 49 (V): N 119.045 119.045 120.000 -0.955 RESID 49 (V): HA 3.300 3.300 3.562 -0.262 RESID 49 (V): C 177.910 177.910 178.330 -0.420 RESID 49 (V): CA 67.811 67.811 67.355 0.456 RESID 49 (V): CB 31.370 31.370 31.375 -0.005 RESID 49 (V): H 7.809 7.809 8.456 -0.647 RESID 50 (Q): N 118.357 118.357 116.797 1.560 RESID 50 (Q): HA 4.091 4.091 3.953 0.138 RESID 50 (Q): C 179.449 179.449 178.029 1.420 RESID 50 (Q): CA 59.056 59.056 57.996 1.060 RESID 50 (Q): CB 28.020 28.020 27.757 0.263 RESID 50 (Q): H 8.225 8.225 7.896 0.329 RESID 51 (S): N 117.253 117.253 115.024 2.229 RESID 51 (S): HA 4.235 4.235 4.252 -0.017 RESID 51 (S): C 176.374 176.374 176.351 0.023 RESID 51 (S): CA 62.752 62.752 61.153 1.599 RESID 51 (S): CB 62.963 62.963 62.659 0.304 RESID 51 (S): H 8.328 8.328 7.313 1.015 RESID 52 (I): N 123.114 123.114 122.549 0.565 RESID 52 (I): HA 3.599 3.599 3.630 -0.031 RESID 52 (I): C 178.684 178.684 177.714 0.970 RESID 52 (I): CA 64.736 64.736 65.041 -0.305 RESID 52 (I): CB 37.838 37.838 37.412 0.426 RESID 52 (I): H 8.147 8.147 7.589 0.558 RESID 53 (Q): N 120.011 120.011 119.381 0.630 RESID 53 (Q): HA 3.946 3.946 4.041 -0.095 RESID 53 (Q): C 179.014 179.014 177.716 1.298 RESID 53 (Q): CA 59.501 59.501 58.785 0.716 RESID 53 (Q): CB 27.901 27.901 28.099 -0.198 RESID 53 (Q): H 8.583 8.583 8.193 0.390 RESID 54 (S): N 115.479 115.479 113.775 1.704 RESID 54 (S): HA 4.302 4.302 4.458 -0.156 RESID 54 (S): C 176.822 176.822 175.882 0.940 RESID 54 (S): CA 61.492 61.492 60.504 0.988 RESID 54 (S): CB 62.880 62.880 63.966 -1.086 RESID 54 (S): H 8.271 8.271 7.609 0.662 RESID 55 (L): N 121.519 121.519 123.666 -2.147 RESID 55 (L): HA 4.068 4.068 4.017 0.051 RESID 55 (L): C 179.434 179.434 177.417 2.017 RESID 55 (L): CA 57.793 57.793 57.938 -0.145 RESID 55 (L): CB 42.245 42.245 41.822 0.423 RESID 55 (L): H 7.974 7.974 8.327 -0.353 RESID 56 (A): N 121.040 121.040 117.735 3.305 RESID 56 (A): HA 4.228 4.228 4.539 -0.311 RESID 56 (A): C 180.530 180.530 177.987 2.543 RESID 56 (A): CA 54.331 54.331 53.114 1.217 RESID 56 (A): CB 18.075 18.075 18.726 -0.651 RESID 56 (A): H 8.032 8.032 8.027 0.005 RESID 57 (A): N 121.325 121.325 120.702 0.623 RESID 57 (A): HA 4.219 4.219 4.315 -0.096 RESID 57 (A): C 179.344 179.344 179.083 0.261 RESID 57 (A): CA 54.446 54.446 53.866 0.580 RESID 57 (A): CB 18.470 18.470 19.530 -1.060 RESID 57 (A): H 8.030 8.030 7.483 0.547 RESID 58 (Q): N 114.257 114.257 116.790 -2.533 RESID 58 (Q): HA 4.356 4.356 4.359 -0.003 RESID 58 (Q): C 176.612 176.612 176.451 0.161 RESID 58 (Q): CA 55.957 55.957 55.477 0.480 RESID 58 (Q): CB 29.767 29.767 29.503 0.264 RESID 58 (Q): H 7.751 7.751 8.152 -0.401 RESID 59 (G): N 108.304 108.304 107.690 0.614 RESID 59 (G): C 174.856 174.856 174.625 0.231 RESID 59 (G): CA 46.197 46.197 45.585 0.612 RESID 59 (G): H 7.910 7.910 7.776 0.134 RESID 60 (R): N 118.258 118.258 117.195 1.063 RESID 60 (R): HA 4.553 4.553 4.526 0.027 RESID 60 (R): C 175.847 175.847 175.359 0.488 RESID 60 (R): CA 55.658 55.658 54.811 0.847 RESID 60 (R): CB 31.714 31.714 31.571 0.143 RESID 60 (R): H 8.108 8.108 8.134 -0.026 RESID 61 (T): N 115.924 115.924 117.142 -1.218 RESID 61 (T): HA 4.785 4.785 4.370 0.415 RESID 61 (T): C 173.654 173.654 174.174 -0.520 RESID 61 (T): CA 63.140 63.140 62.920 0.220 RESID 61 (T): CB 68.602 68.602 68.778 -0.176 RESID 61 (T): H 7.970 7.970 8.068 -0.098 RESID 62 (S): N 119.666 119.666 123.180 -3.514 RESID 62 (S): HA 4.902 4.902 4.883 0.019 RESID 62 (S): C 173.207 173.207 173.982 -0.775 RESID 62 (S): CA 56.193 56.193 55.664 0.529 RESID 62 (S): CB 63.781 63.781 63.473 0.308 RESID 62 (S): H 7.788 7.788 8.094 -0.306 RESID 63 (P): HA 4.313 4.313 4.249 0.064 RESID 63 (P): CA 65.746 65.746 65.673 0.073 RESID 63 (P): CB 32.147 32.147 32.094 0.053 RESID 64 (N): HA 4.550 4.550 4.473 0.077 RESID 64 (N): CA 56.202 56.202 56.097 0.104 RESID 64 (N): CB 38.000 38.000 38.294 -0.294 RESID 65 (K): N 120.530 120.530 120.009 0.521 RESID 65 (K): HA 4.197 4.197 4.101 0.096 RESID 65 (K): C 178.999 178.999 179.053 -0.054 RESID 65 (K): CA 58.250 58.250 59.339 -1.089 RESID 65 (K): CB 32.498 32.498 32.471 0.027 RESID 65 (K): H 7.770 7.770 7.989 -0.219 RESID 66 (L): N 118.804 118.804 119.148 -0.344 RESID 66 (L): HA 4.070 4.070 4.271 -0.201 RESID 66 (L): C 178.928 178.928 179.159 -0.231 RESID 66 (L): CA 57.928 57.928 56.993 0.935 RESID 66 (L): CB 41.329 41.329 40.505 0.824 RESID 66 (L): H 7.932 7.932 7.694 0.238 RESID 67 (Q): N 119.307 119.307 119.536 -0.229 RESID 67 (Q): HA 4.224 4.224 4.268 -0.044 RESID 67 (Q): C 178.789 178.789 178.849 -0.060 RESID 67 (Q): CA 58.862 58.862 58.972 -0.110 RESID 67 (Q): CB 28.052 28.052 28.757 -0.705 RESID 67 (Q): H 8.160 8.160 8.004 0.156 RESID 68 (A): N 122.124 122.124 122.826 -0.702 RESID 68 (A): HA 4.190 4.190 4.179 0.011 RESID 68 (A): C 180.320 180.320 179.319 1.001 RESID 68 (A): CA 55.282 55.282 54.854 0.428 RESID 68 (A): CB 18.251 18.251 18.445 -0.194 RESID 68 (A): H 7.844 7.844 8.066 -0.222 RESID 69 (L): N 119.481 119.481 117.440 2.041 RESID 69 (L): HA 3.912 3.912 3.898 0.014 RESID 69 (L): C 178.864 178.864 178.370 0.494 RESID 69 (L): CA 57.904 57.904 56.988 0.916 RESID 69 (L): CB 41.052 41.052 41.096 -0.044 RESID 69 (L): H 7.819 7.819 8.084 -0.265 RESID 70 (N): N 119.633 119.633 118.679 0.954 RESID 70 (N): HA 4.553 4.553 4.727 -0.174 RESID 70 (N): C 177.483 177.483 177.619 -0.136 RESID 70 (N): CA 57.125 57.125 56.882 0.243 RESID 70 (N): CB 38.392 38.392 38.559 -0.167 RESID 70 (N): H 8.265 8.265 7.855 0.410 RESID 71 (M): N 118.024 118.024 119.263 -1.239 RESID 71 (M): HA 4.201 4.201 4.363 -0.162 RESID 71 (M): C 178.279 178.279 178.552 -0.273 RESID 71 (M): CA 59.445 59.445 58.656 0.789 RESID 71 (M): CB 32.313 32.313 32.340 -0.027 RESID 71 (M): H 8.098 8.098 7.631 0.467 RESID 72 (R): N 121.985 121.985 119.568 2.417 RESID 72 (R): HA 3.981 3.981 4.107 -0.126 RESID 72 (R): C 179.059 179.059 178.973 0.086 RESID 72 (R): CA 59.058 59.058 58.087 0.971 RESID 72 (R): CB 30.120 30.120 29.513 0.607 RESID 72 (R): H 8.292 8.292 7.689 0.603 RESID 73 (F): N 122.085 122.085 121.045 1.040 RESID 73 (F): HA 4.529 4.529 4.116 0.413 RESID 73 (F): C 177.258 177.258 176.467 0.791 RESID 73 (F): CA 59.248 59.248 60.962 -1.714 RESID 73 (F): CB 39.527 39.527 38.653 0.874 RESID 73 (F): H 8.703 8.703 8.390 0.313 RESID 74 (A): N 119.273 119.273 120.843 -1.570 RESID 74 (A): HA 3.764 3.764 3.740 0.024 RESID 74 (A): C 179.374 179.374 179.225 0.149 RESID 74 (A): CA 55.324 55.324 54.960 0.364 RESID 74 (A): CB 20.509 20.509 18.497 2.012 RESID 74 (A): H 8.598 8.598 7.674 0.924 RESID 75 (S): N 113.611 113.611 114.018 -0.407 RESID 75 (S): HA 3.636 3.636 3.997 -0.361 RESID 75 (S): CA 61.936 61.936 61.109 0.827 RESID 75 (S): CB 61.869 61.869 62.425 -0.556 RESID 75 (S): H 8.780 8.780 8.228 0.552 RESID 76 (S): N 119.013 119.013 119.286 -0.273 RESID 76 (S): HA 4.310 4.310 4.398 -0.088 RESID 76 (S): CA 62.536 62.536 61.632 0.904 RESID 76 (S): CB 62.943 62.943 63.137 -0.194 RESID 76 (S): H 8.210 8.210 7.921 0.289 RESID 77 (M): N 120.105 120.105 120.816 -0.711 RESID 77 (M): HA 4.027 4.027 4.090 -0.063 RESID 77 (M): C 178.354 178.354 177.823 0.531 RESID 77 (M): CA 59.954 59.954 59.109 0.845 RESID 77 (M): CB 34.616 34.616 32.464 2.152 RESID 77 (M): H 8.005 8.005 7.365 0.640 RESID 78 (A): N 121.530 121.530 123.031 -1.501 RESID 78 (A): HA 3.933 3.933 4.056 -0.123 RESID 78 (A): C 178.354 178.354 179.639 -1.285 RESID 78 (A): CA 55.427 55.427 55.491 -0.064 RESID 78 (A): CB 20.344 20.344 17.849 2.495 RESID 78 (A): H 8.550 8.550 8.214 0.336 RESID 79 (E): N 117.137 117.137 118.247 -1.110 RESID 79 (E): HA 3.919 3.919 4.030 -0.111 RESID 79 (E): C 178.894 178.894 179.224 -0.330 RESID 79 (E): CA 59.445 59.445 59.442 0.003 RESID 79 (E): CB 29.895 29.895 29.537 0.358 RESID 79 (E): H 7.737 7.737 8.282 -0.545 RESID 80 (I): N 118.063 118.063 119.306 -1.243 RESID 80 (I): HA 3.932 3.932 3.853 0.079 RESID 80 (I): C 179.014 179.014 177.529 1.485 RESID 80 (I): CA 63.727 63.727 64.195 -0.468 RESID 80 (I): CB 38.208 38.208 38.057 0.151 RESID 80 (I): H 7.239 7.239 7.213 0.026 RESID 81 (A): N 121.494 121.494 121.315 0.179 RESID 81 (A): HA 3.961 3.961 4.316 -0.355 RESID 81 (A): C 177.258 177.258 179.929 -2.671 RESID 81 (A): CA 54.668 54.668 54.643 0.025 RESID 81 (A): CB 17.887 17.887 18.784 -0.897 RESID 81 (A): H 8.495 8.495 8.326 0.169 RESID 82 (A): N 116.416 116.416 121.272 -4.856 RESID 82 (A): HA 4.316 4.316 4.160 0.156 RESID 82 (A): C 177.693 177.693 178.284 -0.591 RESID 82 (A): CA 52.630 52.630 53.713 -1.083 RESID 82 (A): CB 19.224 19.224 19.126 0.098 RESID 82 (A): H 8.034 8.034 8.510 -0.476 RESID 83 (S): N 112.672 112.672 115.638 -2.966 RESID 83 (S): HA 4.299 4.299 4.414 -0.115 RESID 83 (S): C 174.856 174.856 173.501 1.355 RESID 83 (S): CA 59.329 59.329 57.666 1.663 RESID 83 (S): CB 63.943 63.943 61.677 2.266 RESID 83 (S): H 7.437 7.437 7.791 -0.354 RESID 84 (E): N 122.890 122.890 126.458 -3.568 RESID 84 (E): HA 4.420 4.420 4.214 0.206 RESID 84 (E): C 176.597 176.597 176.149 0.448 RESID 84 (E): CA 56.586 56.586 56.441 0.145 RESID 84 (E): CB 30.648 30.648 29.482 1.166 RESID 84 (E): H 8.245 8.245 8.003 0.242 RESID 85 (E): N 122.062 122.062 126.636 -4.574 RESID 85 (E): HA 4.285 4.285 4.251 0.034 RESID 85 (E): C 177.258 177.258 176.005 1.253 RESID 85 (E): CA 57.128 57.128 56.617 0.510 RESID 85 (E): CB 30.121 30.121 28.076 2.045 RESID 85 (E): H 8.477 8.477 8.123 0.354 RESID 86 (G): N 110.431 110.431 112.316 -1.885 RESID 86 (G): C 174.856 174.856 172.907 1.949 RESID 86 (G): CA 45.654 45.654 44.618 1.036 RESID 86 (G): H 8.563 8.563 7.876 0.687 RESID 87 (G): N 108.508 108.508 108.779 -0.271 RESID 87 (G): C 174.436 174.436 172.854 1.582 RESID 87 (G): CA 45.396 45.396 44.979 0.417 RESID 87 (G): H 8.274 8.274 8.302 -0.028 RESID 88 (G): N 107.821 107.821 112.067 -4.246 RESID 88 (G): C 173.325 173.325 172.431 0.894 RESID 88 (G): CA 44.814 44.814 44.518 0.296 RESID 88 (G): H 8.105 8.105 8.993 -0.888 RESID 89 (S): N 115.747 115.747 114.443 1.304 RESID 89 (S): HA 4.582 4.582 4.635 -0.053 RESID 89 (S): C 175.066 175.066 174.873 0.193 RESID 89 (S): CA 57.256 57.256 57.016 0.240 RESID 89 (S): CB 65.130 65.130 64.914 0.216 RESID 89 (S): H 8.476 8.476 8.181 0.295 RESID 90 (L): N 124.735 124.735 128.474 -3.739 RESID 90 (L): HA 4.106 4.106 4.103 0.003 RESID 90 (L): C 179.434 179.434 177.770 1.664 RESID 90 (L): CA 58.434 58.434 57.040 1.394 RESID 90 (L): CB 41.377 41.377 42.312 -0.935 RESID 90 (L): H 8.860 8.860 8.898 -0.038 RESID 91 (S): N 113.851 113.851 114.426 -0.575 RESID 91 (S): C 177.325 177.325 176.101 1.224 RESID 91 (S): CA 61.261 61.261 61.590 -0.329 RESID 91 (S): CB 62.010 62.010 62.814 -0.804 RESID 91 (S): H 8.537 8.537 7.820 0.717 RESID 92 (T): N 120.889 120.889 118.410 2.479 RESID 92 (T): HA 3.993 3.993 4.206 -0.213 RESID 92 (T): C 176.162 176.162 176.640 -0.478 RESID 92 (T): CA 66.467 66.467 65.693 0.774 RESID 92 (T): CB 68.285 68.285 68.611 -0.326 RESID 92 (T): H 7.795 7.795 7.352 0.443 RESID 93 (K): N 120.210 120.210 123.091 -2.881 RESID 93 (K): HA 3.798 3.798 3.780 0.018 RESID 93 (K): CA 61.044 61.044 60.400 0.644 RESID 93 (K): CB 33.470 33.470 32.084 1.386 RESID 93 (K): H 8.098 8.098 7.905 0.193 RESID 94 (T): N 111.485 111.485 112.241 -0.756 RESID 94 (T): HA 3.936 3.936 4.073 -0.137 RESID 94 (T): C 177.033 177.033 177.027 0.006 RESID 94 (T): CA 66.974 66.974 66.302 0.672 RESID 94 (T): CB 68.013 68.013 68.547 -0.534 RESID 94 (T): H 8.891 8.891 8.257 0.634 RESID 95 (S): N 118.938 118.938 118.683 0.255 RESID 95 (S): HA 4.394 4.394 4.187 0.207 RESID 95 (S): C 177.828 177.828 176.845 0.983 RESID 95 (S): CA 61.990 61.990 61.743 0.247 RESID 95 (S): CB 62.580 62.580 62.861 -0.281 RESID 95 (S): H 8.118 8.118 7.717 0.401 RESID 96 (S): N 121.520 121.520 118.926 2.594 RESID 96 (S): HA 4.457 4.457 4.246 0.211 RESID 96 (S): CA 62.695 62.695 62.443 0.252 RESID 96 (S): CB 62.796 62.796 63.181 -0.385 RESID 96 (S): H 8.603 8.603 8.065 0.538 RESID 97 (I): N 122.420 122.420 122.450 -0.030 RESID 97 (I): HA 3.792 3.792 3.801 -0.009 RESID 97 (I): C 177.693 177.693 178.029 -0.336 RESID 97 (I): CA 66.722 66.722 65.913 0.809 RESID 97 (I): CB 38.645 38.645 37.824 0.821 RESID 97 (I): H 8.516 8.516 8.182 0.334 RESID 98 (A): N 122.031 122.031 121.548 0.483 RESID 98 (A): HA 4.063 4.063 4.211 -0.148 RESID 98 (A): C 180.740 180.740 179.814 0.926 RESID 98 (A): CA 56.158 56.158 54.880 1.278 RESID 98 (A): CB 18.347 18.347 18.263 0.084 RESID 98 (A): H 8.437 8.437 7.998 0.439 RESID 99 (S): N 115.676 115.676 115.025 0.651 RESID 99 (S): HA 4.369 4.369 4.344 0.025 RESID 99 (S): C 177.168 177.168 176.457 0.711 RESID 99 (S): CA 61.959 61.959 61.320 0.639 RESID 99 (S): CB 63.160 63.160 63.173 -0.014 RESID 99 (S): H 8.611 8.611 7.913 0.698 RESID 100 (A): N 124.275 124.275 124.307 -0.032 RESID 100 (A): HA 4.243 4.243 4.077 0.166 RESID 100 (A): C 181.851 181.851 179.436 2.415 RESID 100 (A): CA 55.321 55.321 54.873 0.447 RESID 100 (A): CB 18.479 18.479 18.378 0.101 RESID 100 (A): H 8.973 8.973 8.010 0.963 RESID 101 (M): N 118.986 118.986 119.065 -0.079 RESID 101 (M): HA 4.063 4.063 4.047 0.016 RESID 101 (M): C 177.483 177.483 178.574 -1.091 RESID 101 (M): CA 60.999 60.999 60.072 0.928 RESID 101 (M): CB 34.583 34.583 33.052 1.531 RESID 101 (M): H 9.072 9.072 8.770 0.302 RESID 102 (S): N 116.650 116.650 115.411 1.239 RESID 102 (S): HA 4.370 4.370 4.273 0.097 RESID 102 (S): C 176.357 176.357 176.921 -0.564 RESID 102 (S): CA 63.278 63.278 61.920 1.357 RESID 102 (S): CB 62.523 62.523 62.743 -0.220 RESID 102 (S): H 8.673 8.673 8.561 0.112 RESID 103 (N): N 118.060 118.060 121.601 -3.541 RESID 103 (N): HA 4.477 4.477 4.493 -0.016 RESID 103 (N): C 176.603 176.603 177.287 -0.684 RESID 103 (N): CA 56.564 56.564 55.857 0.707 RESID 103 (N): CB 38.362 38.362 38.226 0.136 RESID 103 (N): H 8.098 8.098 7.909 0.189 RESID 104 (A): N 122.235 122.235 122.298 -0.063 RESID 104 (A): HA 4.255 4.255 4.025 0.230 RESID 104 (A): C 181.701 181.701 180.192 1.509 RESID 104 (A): CA 54.815 54.815 54.568 0.247 RESID 104 (A): CB 18.177 18.177 17.835 0.342 RESID 104 (A): H 7.919 7.919 7.955 -0.036 RESID 105 (F): N 119.159 119.159 120.138 -0.979 RESID 105 (F): HA 4.401 4.401 4.568 -0.167 RESID 105 (F): C 179.224 179.224 178.184 1.040 RESID 105 (F): CA 63.744 63.744 61.030 2.714 RESID 105 (F): CB 39.417 39.417 39.159 0.258 RESID 105 (F): H 8.615 8.615 8.288 0.327 RESID 106 (L): N 121.765 121.765 118.901 2.864 RESID 106 (L): HA 3.741 3.741 4.062 -0.321 RESID 106 (L): C 179.074 179.074 179.410 -0.336 RESID 106 (L): CA 59.086 59.086 58.265 0.821 RESID 106 (L): CB 41.265 41.265 41.317 -0.052 RESID 106 (L): H 8.259 8.259 8.691 -0.432 RESID 107 (Q): N 114.755 114.755 117.140 -2.385 RESID 107 (Q): HA 4.189 4.189 4.272 -0.083 RESID 107 (Q): C 176.822 176.822 178.074 -1.252 RESID 107 (Q): CA 57.461 57.461 58.061 -0.600 RESID 107 (Q): CB 29.393 29.393 28.411 0.982 RESID 107 (Q): H 8.176 8.176 8.104 0.072 RESID 108 (T): N 108.074 108.074 110.804 -2.730 RESID 108 (T): HA 4.517 4.517 4.341 0.176 RESID 108 (T): C 175.952 175.952 176.251 -0.299 RESID 108 (T): CA 62.526 62.526 64.227 -1.701 RESID 108 (T): CB 70.320 70.320 69.796 0.524 RESID 108 (T): H 7.740 7.740 7.985 -0.245 RESID 109 (T): N 113.029 113.029 111.142 1.887 RESID 109 (T): HA 4.620 4.620 4.542 0.078 RESID 109 (T): C 176.162 176.162 176.225 -0.063 RESID 109 (T): CA 62.255 62.255 62.111 0.144 RESID 109 (T): CB 70.768 70.768 71.270 -0.502 RESID 109 (T): H 8.869 8.869 8.280 0.589 RESID 110 (G): N 109.433 109.433 110.896 -1.463 RESID 110 (G): C 172.889 172.889 173.934 -1.045 RESID 110 (G): CA 45.555 45.555 45.274 0.281 RESID 110 (G): H 8.298 8.298 8.245 0.053 RESID 111 (V): N 119.167 119.167 120.165 -0.998 RESID 111 (V): HA 4.266 4.266 4.544 -0.278 RESID 111 (V): C 174.421 174.421 174.370 0.051 RESID 111 (V): CA 60.783 60.783 60.862 -0.079 RESID 111 (V): CB 35.394 35.394 35.985 -0.591 RESID 111 (V): H 7.786 7.786 8.017 -0.231 RESID 112 (V): N 124.920 124.920 120.828 4.092 RESID 112 (V): HA 3.251 3.251 3.784 -0.533 RESID 112 (V): C 174.646 174.646 173.831 0.815 RESID 112 (V): CA 64.409 64.409 59.569 4.840 RESID 112 (V): CB 32.626 32.626 34.953 -2.326 RESID 112 (V): H 8.721 8.721 8.042 0.679 RESID 113 (N): HA 4.505 4.505 4.481 0.024 RESID 113 (N): CA 50.080 50.080 52.613 -2.533 RESID 113 (N): CB 36.910 36.910 38.282 -1.372 RESID 114 (Q): N 123.939 123.939 128.305 -4.366 RESID 114 (Q): HA 3.944 3.944 4.284 -0.340 RESID 114 (Q): C 174.811 174.811 174.983 -0.172 RESID 114 (Q): CA 59.348 59.348 59.850 -0.502 RESID 114 (Q): CB 26.505 26.505 26.946 -0.441 RESID 114 (Q): H 8.368 8.368 8.484 -0.116 RESID 115 (P): HA 4.243 4.243 4.126 0.117 RESID 115 (P): CA 66.602 66.602 65.881 0.721 RESID 115 (P): CB 31.215 31.215 31.243 -0.028 RESID 116 (F): N 117.612 117.612 116.398 1.214 RESID 116 (F): HA 4.209 4.209 4.372 -0.163 RESID 116 (F): C 176.597 176.597 178.109 -1.512 RESID 116 (F): CA 61.261 61.261 62.250 -0.989 RESID 116 (F): CB 39.506 39.506 38.567 0.939 RESID 116 (F): H 7.249 7.249 8.454 -1.205 RESID 117 (I): N 119.233 119.233 120.437 -1.204 RESID 117 (I): HA 3.537 3.537 3.771 -0.234 RESID 117 (I): C 178.789 178.789 177.953 0.836 RESID 117 (I): CA 65.677 65.677 65.238 0.439 RESID 117 (I): CB 38.125 38.125 37.655 0.470 RESID 117 (I): H 7.652 7.652 7.617 0.035 RESID 118 (N): N 119.875 119.875 119.057 0.818 RESID 118 (N): HA 4.304 4.304 4.499 -0.195 RESID 118 (N): C 177.033 177.033 178.204 -1.171 RESID 118 (N): CA 55.716 55.716 56.166 -0.450 RESID 118 (N): CB 37.423 37.423 37.863 -0.440 RESID 118 (N): H 8.975 8.975 8.501 0.474 RESID 119 (E): N 121.029 121.029 120.821 0.208 RESID 119 (E): HA 4.026 4.026 4.061 -0.035 RESID 119 (E): C 178.564 178.564 179.077 -0.513 RESID 119 (E): CA 59.426 59.426 59.293 0.133 RESID 119 (E): CB 29.646 29.646 29.725 -0.079 RESID 119 (E): H 8.120 8.120 7.614 0.506 RESID 120 (I): N 117.654 117.654 120.205 -2.551 RESID 120 (I): HA 3.734 3.734 3.851 -0.117 RESID 120 (I): C 178.279 178.279 178.225 0.054 RESID 120 (I): CA 62.756 62.756 65.433 -2.677 RESID 120 (I): CB 35.645 35.645 37.912 -2.267 RESID 120 (I): H 8.077 8.077 8.686 -0.609 RESID 121 (T): N 112.585 112.585 114.169 -1.584 RESID 121 (T): HA 3.753 3.753 3.981 -0.228 RESID 121 (T): C 177.258 177.258 177.020 0.238 RESID 121 (T): CA 67.090 67.090 66.722 0.368 RESID 121 (T): CB 68.254 68.254 68.158 0.096 RESID 121 (T): H 8.640 8.640 8.223 0.417 RESID 122 (Q): N 123.063 123.063 121.360 1.703 RESID 122 (Q): HA 4.091 4.091 4.161 -0.070 RESID 122 (Q): C 179.014 179.014 178.738 0.276 RESID 122 (Q): CA 59.192 59.192 58.392 0.801 RESID 122 (Q): CB 28.020 28.020 27.985 0.035 RESID 122 (Q): H 8.111 8.111 7.670 0.441 RESID 123 (L): N 120.494 120.494 120.745 -0.251 RESID 123 (L): HA 3.841 3.841 4.055 -0.214 RESID 123 (L): C 178.354 178.354 179.184 -0.830 RESID 123 (L): CA 58.005 58.005 58.122 -0.117 RESID 123 (L): CB 42.580 42.580 41.534 1.046 RESID 123 (L): H 8.131 8.131 8.309 -0.178 RESID 124 (V): N 118.543 118.543 121.061 -2.518 RESID 124 (V): HA 3.560 3.560 3.671 -0.111 RESID 124 (V): C 177.453 177.453 178.436 -0.983 RESID 124 (V): CA 67.297 67.297 67.060 0.237 RESID 124 (V): CB 31.526 31.526 31.316 0.210 RESID 124 (V): H 8.732 8.732 8.791 -0.059 RESID 125 (S): N 112.449 112.449 114.589 -2.140 RESID 125 (S): HA 4.044 4.044 4.114 -0.070 RESID 125 (S): C 175.937 175.937 176.852 -0.915 RESID 125 (S): CA 62.356 62.356 61.988 0.368 RESID 125 (S): CB 62.890 62.890 63.056 -0.166 RESID 125 (S): H 7.863 7.863 7.868 -0.005 RESID 126 (M): N 120.797 120.797 121.331 -0.534 RESID 126 (M): HA 4.051 4.051 4.158 -0.107 RESID 126 (M): C 179.254 179.254 177.932 1.322 RESID 126 (M): CA 58.939 58.939 57.902 1.037 RESID 126 (M): CB 32.625 32.625 32.258 0.367 RESID 126 (M): H 8.033 8.033 7.925 0.108 RESID 127 (F): N 118.244 118.244 118.335 -0.091 RESID 127 (F): HA 4.398 4.398 4.198 0.200 RESID 127 (F): C 178.128 178.128 177.781 0.347 RESID 127 (F): CA 59.991 59.991 61.157 -1.166 RESID 127 (F): CB 38.584 38.584 38.156 0.428 RESID 127 (F): H 8.753 8.753 8.619 0.134 RESID 128 (A): N 120.518 120.518 120.932 -0.414 RESID 128 (A): HA 4.152 4.152 4.125 0.027 RESID 128 (A): C 178.789 178.789 180.292 -1.503 RESID 128 (A): CA 54.570 54.570 54.780 -0.210 RESID 128 (A): CB 19.373 19.373 18.357 1.016 RESID 128 (A): H 8.681 8.681 8.459 0.222 RESID 129 (Q): N 115.315 115.315 118.810 -3.495 RESID 129 (Q): HA 4.197 4.197 4.085 0.112 RESID 129 (Q): C 177.258 177.258 177.861 -0.603 RESID 129 (Q): CA 57.519 57.519 58.184 -0.665 RESID 129 (Q): CB 29.271 29.271 28.395 0.876 RESID 129 (Q): H 7.835 7.835 7.870 -0.035 RESID 130 (A): N 121.556 121.556 119.469 2.087 RESID 130 (A): HA 4.285 4.285 4.438 -0.153 RESID 130 (A): C 178.564 178.564 178.185 0.379 RESID 130 (A): CA 53.823 53.823 52.878 0.945 RESID 130 (A): CB 19.058 19.058 18.784 0.274 RESID 130 (A): H 7.758 7.758 7.390 0.368 RESID 131 (G): N 105.780 105.780 104.523 1.257 RESID 131 (G): C 173.970 173.970 174.984 -1.014 RESID 131 (G): CA 45.702 45.702 45.177 0.525 RESID 131 (G): H 8.222 8.222 7.733 0.489 RESID 132 (M): N 118.358 118.358 117.806 0.552 RESID 132 (M): HA 4.540 4.540 4.472 0.068 RESID 132 (M): C 175.952 175.952 175.693 0.259 RESID 132 (M): CA 55.611 55.611 57.115 -1.504 RESID 132 (M): CB 33.473 33.473 34.366 -0.893 RESID 132 (M): H 7.763 7.763 7.371 0.392 RESID 133 (N): N 119.002 119.002 119.042 -0.040 RESID 133 (N): HA 4.725 4.725 4.889 -0.164 RESID 133 (N): C 174.646 174.646 173.883 0.763 RESID 133 (N): CA 53.512 53.512 52.462 1.050 RESID 133 (N): CB 39.301 39.301 40.607 -1.306 RESID 133 (N): H 8.289 8.289 7.773 0.516 RESID 134 (D): N 120.907 120.907 127.413 -6.506 RESID 134 (D): HA 4.659 4.659 4.609 0.050 RESID 134 (D): C 176.162 176.162 175.228 0.934 RESID 134 (D): CA 54.379 54.379 55.285 -0.906 RESID 134 (D): CB 41.291 41.291 39.727 1.564 RESID 134 (D): H 8.364 8.364 8.731 -0.367 RESID 135 (V): N 119.971 119.971 122.745 -2.774 RESID 135 (V): HA 4.214 4.214 4.262 -0.048 RESID 135 (V): C 176.162 176.162 175.209 0.953 RESID 135 (V): CA 62.157 62.157 61.860 0.297 RESID 135 (V): CB 32.644 32.644 33.746 -1.102 RESID 135 (V): H 8.118 8.118 8.169 -0.051 RESID 136 (S): N 119.918 119.918 114.442 5.476 RESID 136 (S): HA 4.462 4.462 4.543 -0.081 RESID 136 (S): C 173.325 173.325 173.176 0.149 RESID 136 (S): CA 58.342 58.342 58.435 -0.093 RESID 136 (S): CB 64.041 64.041 63.443 0.598 RESID 136 (S): H 8.410 8.410 8.508 -0.098 N HA C CA CB H RESID 4 (N): 5.407 -0.425 3.888 1.232 0.244 -0.166 RESID 6 (H): ----- -0.053 ----- 1.260 2.130 ----- RESID 7 (T): -8.900 0.171 0.144 -1.172 1.281 0.294 RESID 8 (T): -6.455 -0.243 -0.293 -0.320 -1.680 0.172 RESID 9 (P): ----- 0.135 ----- -1.055 -0.097 ----- RESID 10 (W): -3.281 0.306 -0.702 -0.988 2.605 -0.326 RESID 11 (T): -6.421 -0.178 -0.856 0.159 0.076 -0.156 RESID 12 (N): -1.392 -0.010 -0.992 1.137 -0.106 -0.648 RESID 13 (P): ----- -0.166 ----- -0.494 0.472 ----- RESID 14 (G): 2.627 ----- -0.629 0.370 ----- -0.085 RESID 15 (L): 0.708 0.234 -0.241 -0.162 0.408 0.135 RESID 16 (A): 0.164 0.041 -0.676 1.006 1.095 0.256 RESID 17 (E): -2.127 -0.062 -0.934 0.204 0.455 -0.271 RESID 18 (N): 0.275 0.036 0.417 0.395 -0.223 -0.114 RESID 19 (F): -1.937 -0.263 -0.287 0.371 0.302 0.876 RESID 20 (M): 0.876 0.266 0.043 0.163 0.772 0.197 RESID 21 (N): -0.408 0.121 0.490 -0.832 -0.568 -0.005 RESID 22 (S): 0.559 -0.035 1.575 1.570 0.027 -0.246 RESID 23 (F): 0.238 -0.084 -1.586 -0.504 0.156 0.640 RESID 24 (M): 0.472 0.312 1.359 -0.766 -0.927 -0.021 RESID 25 (Q): 2.098 -0.112 1.366 0.542 0.144 0.194 RESID 26 (G): 1.539 ----- 0.534 1.694 ----- 0.449 RESID 27 (L): -0.820 -0.213 0.011 0.436 0.492 0.402 RESID 28 (S): -4.683 -0.042 -0.977 -0.021 0.388 -0.730 RESID 29 (S): -0.504 0.142 -0.271 -0.245 0.654 -0.035 RESID 30 (M): -0.541 0.128 0.079 1.851 0.698 -0.069 RESID 31 (P): ----- 0.206 ----- -0.546 0.504 ----- RESID 32 (G): -4.085 ----- -1.369 0.942 ----- -0.086 RESID 33 (F): -3.089 0.239 1.702 -0.235 0.315 0.366 RESID 34 (T): 1.318 -0.085 0.322 1.098 -0.479 0.756 RESID 35 (A): -3.219 0.101 1.608 0.594 -0.713 0.125 RESID 36 (S): -0.812 0.253 0.285 -0.160 -0.683 0.542 RESID 37 (Q): 0.913 0.113 0.879 0.201 0.071 -0.059 RESID 38 (L): -1.252 -0.059 1.203 0.267 -0.569 -0.142 RESID 39 (D): 1.732 0.211 0.850 -0.482 -0.451 -0.482 RESID 40 (D): 2.301 0.082 0.975 0.418 -0.629 0.439 RESID 41 (M): 0.808 0.141 -0.220 -1.433 -1.173 0.983 RESID 42 (S): 1.617 0.092 0.604 -0.109 -0.348 -0.059 RESID 43 (T): 0.047 -0.027 0.695 -0.269 -0.069 0.204 RESID 44 (I): 1.591 0.100 0.557 2.124 1.491 -0.221 RESID 45 (A): 2.867 0.116 -0.229 0.859 0.490 0.634 RESID 46 (Q): -0.621 -0.387 0.364 0.961 0.171 0.188 RESID 47 (S): 2.025 0.047 2.952 0.836 0.137 0.411 RESID 48 (M): 2.931 -0.150 0.633 0.580 -1.616 0.903 RESID 49 (V): -0.955 -0.262 -0.420 0.456 -0.005 -0.647 RESID 50 (Q): 1.560 0.138 1.420 1.060 0.263 0.329 RESID 51 (S): 2.229 -0.017 0.023 1.599 0.304 1.015 RESID 52 (I): 0.565 -0.031 0.970 -0.305 0.426 0.558 RESID 53 (Q): 0.630 -0.095 1.298 0.716 -0.198 0.390 RESID 54 (S): 1.704 -0.156 0.940 0.988 -1.086 0.662 RESID 55 (L): -2.147 0.051 2.017 -0.145 0.423 -0.353 RESID 56 (A): 3.305 -0.311 2.543 1.217 -0.651 0.005 RESID 57 (A): 0.623 -0.096 0.261 0.580 -1.060 0.547 RESID 58 (Q): -2.533 -0.003 0.161 0.480 0.264 -0.401 RESID 59 (G): 0.614 ----- 0.231 0.612 ----- 0.134 RESID 60 (R): 1.063 0.027 0.488 0.847 0.143 -0.026 RESID 61 (T): -1.218 0.415 -0.520 0.220 -0.176 -0.098 RESID 62 (S): -3.514 0.019 -0.775 0.529 0.308 -0.306 RESID 63 (P): ----- 0.064 ----- 0.073 0.053 ----- RESID 64 (N): ----- 0.077 ----- 0.104 -0.294 ----- RESID 65 (K): 0.521 0.096 -0.054 -1.089 0.027 -0.219 RESID 66 (L): -0.344 -0.201 -0.231 0.935 0.824 0.238 RESID 67 (Q): -0.229 -0.044 -0.060 -0.110 -0.705 0.156 RESID 68 (A): -0.702 0.011 1.001 0.428 -0.194 -0.222 RESID 69 (L): 2.041 0.014 0.494 0.916 -0.044 -0.265 RESID 70 (N): 0.954 -0.174 -0.136 0.243 -0.167 0.410 RESID 71 (M): -1.239 -0.162 -0.273 0.789 -0.027 0.467 RESID 72 (R): 2.417 -0.126 0.086 0.971 0.607 0.603 RESID 73 (F): 1.040 0.413 0.791 -1.714 0.874 0.313 RESID 74 (A): -1.570 0.024 0.149 0.364 2.012 0.924 RESID 75 (S): -0.407 -0.361 ----- 0.827 -0.556 0.552 RESID 76 (S): -0.273 -0.088 ----- 0.904 -0.194 0.289 RESID 77 (M): -0.711 -0.063 0.531 0.845 2.152 0.640 RESID 78 (A): -1.501 -0.123 -1.285 -0.064 2.495 0.336 RESID 79 (E): -1.110 -0.111 -0.330 0.003 0.358 -0.545 RESID 80 (I): -1.243 0.079 1.485 -0.468 0.151 0.026 RESID 81 (A): 0.179 -0.355 -2.671 0.025 -0.897 0.169 RESID 82 (A): -4.856 0.156 -0.591 -1.083 0.098 -0.476 RESID 83 (S): -2.966 -0.115 1.355 1.663 2.266 -0.354 RESID 84 (E): -3.568 0.206 0.448 0.145 1.166 0.242 RESID 85 (E): -4.574 0.034 1.253 0.510 2.045 0.354 RESID 86 (G): -1.885 ----- 1.949 1.036 ----- 0.687 RESID 87 (G): -0.271 ----- 1.582 0.417 ----- -0.028 RESID 88 (G): -4.246 ----- 0.894 0.296 ----- -0.888 RESID 89 (S): 1.304 -0.053 0.193 0.240 0.216 0.295 RESID 90 (L): -3.739 0.003 1.664 1.394 -0.935 -0.038 RESID 91 (S): -0.575 ----- 1.224 -0.329 -0.804 0.717 RESID 92 (T): 2.479 -0.213 -0.478 0.774 -0.326 0.443 RESID 93 (K): -2.881 0.018 ----- 0.644 1.386 0.193 RESID 94 (T): -0.756 -0.137 0.006 0.672 -0.534 0.634 RESID 95 (S): 0.255 0.207 0.983 0.247 -0.281 0.401 RESID 96 (S): 2.594 0.211 ----- 0.252 -0.385 0.538 RESID 97 (I): -0.030 -0.009 -0.336 0.809 0.821 0.334 RESID 98 (A): 0.483 -0.148 0.926 1.278 0.084 0.439 RESID 99 (S): 0.651 0.025 0.711 0.639 -0.014 0.698 RESID 100 (A): -0.032 0.166 2.415 0.447 0.101 0.963 RESID 101 (M): -0.079 0.016 -1.091 0.928 1.531 0.302 RESID 102 (S): 1.239 0.097 -0.564 1.357 -0.220 0.112 RESID 103 (N): -3.541 -0.016 -0.684 0.707 0.136 0.189 RESID 104 (A): -0.063 0.230 1.509 0.247 0.342 -0.036 RESID 105 (F): -0.979 -0.167 1.040 2.714 0.258 0.327 RESID 106 (L): 2.864 -0.321 -0.336 0.821 -0.052 -0.432 RESID 107 (Q): -2.385 -0.083 -1.252 -0.600 0.982 0.072 RESID 108 (T): -2.730 0.176 -0.299 -1.701 0.524 -0.245 RESID 109 (T): 1.887 0.078 -0.063 0.144 -0.502 0.589 RESID 110 (G): -1.463 ----- -1.045 0.281 ----- 0.053 RESID 111 (V): -0.998 -0.278 0.051 -0.079 -0.591 -0.231 RESID 112 (V): 4.092 -0.533 0.815 4.840 -2.326 0.679 RESID 113 (N): ----- 0.024 ----- -2.533 -1.372 ----- RESID 114 (Q): -4.366 -0.340 -0.172 -0.502 -0.441 -0.116 RESID 115 (P): ----- 0.117 ----- 0.721 -0.028 ----- RESID 116 (F): 1.214 -0.163 -1.512 -0.989 0.939 -1.205 RESID 117 (I): -1.204 -0.234 0.836 0.439 0.470 0.035 RESID 118 (N): 0.818 -0.195 -1.171 -0.450 -0.440 0.474 RESID 119 (E): 0.208 -0.035 -0.513 0.133 -0.079 0.506 RESID 120 (I): -2.551 -0.117 0.054 -2.677 -2.267 -0.609 RESID 121 (T): -1.584 -0.228 0.238 0.368 0.096 0.417 RESID 122 (Q): 1.703 -0.070 0.276 0.801 0.035 0.441 RESID 123 (L): -0.251 -0.214 -0.830 -0.117 1.046 -0.178 RESID 124 (V): -2.518 -0.111 -0.983 0.237 0.210 -0.059 RESID 125 (S): -2.140 -0.070 -0.915 0.368 -0.166 -0.005 RESID 126 (M): -0.534 -0.107 1.322 1.037 0.367 0.108 RESID 127 (F): -0.091 0.200 0.347 -1.166 0.428 0.134 RESID 128 (A): -0.414 0.027 -1.503 -0.210 1.016 0.222 RESID 129 (Q): -3.495 0.112 -0.603 -0.665 0.876 -0.035 RESID 130 (A): 2.087 -0.153 0.379 0.945 0.274 0.368 RESID 131 (G): 1.257 ----- -1.014 0.525 ----- 0.489 RESID 132 (M): 0.552 0.068 0.259 -1.504 -0.893 0.392 RESID 133 (N): -0.040 -0.164 0.763 1.050 -1.306 0.516 RESID 134 (D): -6.506 0.050 0.934 -0.906 1.564 -0.367 RESID 135 (V): -2.774 -0.048 0.953 0.297 -1.102 -0.051 RESID 136 (S): 5.476 -0.081 0.149 -0.093 0.598 -0.098 DATA CS_STAT_INFO N RMS: 2.428 ppm Count: 124 Average Difference: 0.465 +/- 2.393 ppm DATA CS_STAT_INFO HA RMS: 0.198 ppm Count: 140 Average Difference: 0.014 +/- 0.198 ppm DATA CS_STAT_INFO C RMS: 1.044 ppm Count: 120 Average Difference: -0.258 +/- 1.016 ppm DATA CS_STAT_INFO CA RMS: 0.980 ppm Count: 133 Average Difference: -0.294 +/- 0.939 ppm DATA CS_STAT_INFO CB RMS: 0.883 ppm Count: 123 Average Difference: -0.126 +/- 0.878 ppm DATA CS_STAT_INFO HN RMS: 0.437 ppm Count: 124 Average Difference: -0.152 +/- 0.412 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 3 (G): CA 45.200 45.200 44.755 0.445 RESID 4 (N): N 124.083 124.083 120.152 3.931 RESID 4 (N): HA 4.530 4.530 4.661 -0.131 RESID 4 (N): C 179.449 179.449 176.572 2.877 RESID 4 (N): CA 54.803 54.803 55.402 -0.599 RESID 4 (N): CB 41.106 41.106 39.082 2.024 RESID 4 (N): H 7.981 7.981 8.050 -0.069 RESID 6 (H): HA 4.693 4.693 4.380 0.313 RESID 6 (H): CA 56.115 56.115 56.898 -0.783 RESID 6 (H): CB 31.011 31.011 29.423 1.588 RESID 7 (T): N 115.238 115.238 113.175 2.063 RESID 7 (T): HA 4.318 4.318 4.591 -0.273 RESID 7 (T): C 173.970 173.970 174.364 -0.394 RESID 7 (T): CA 62.099 62.099 61.284 0.815 RESID 7 (T): CB 69.779 69.779 70.103 -0.324 RESID 7 (T): H 8.120 8.120 7.907 0.213 RESID 8 (T): N 115.713 115.713 118.147 -2.434 RESID 8 (T): HA 4.146 4.146 4.291 -0.145 RESID 8 (T): C 172.664 172.664 173.772 -1.108 RESID 8 (T): CA 58.349 58.349 58.047 0.302 RESID 8 (T): CB 69.219 69.219 69.228 -0.009 RESID 8 (T): H 7.977 7.977 8.249 -0.272 RESID 9 (P): HA 3.939 3.939 4.182 -0.243 RESID 9 (P): CA 62.965 62.965 64.164 -1.199 RESID 9 (P): CB 30.610 30.610 30.895 -0.285 RESID 10 (W): N 111.487 111.487 117.287 -5.800 RESID 10 (W): HA 4.899 4.899 4.593 0.306 RESID 10 (W): C 175.817 175.817 176.476 -0.659 RESID 10 (W): CA 54.292 54.292 55.792 -1.500 RESID 10 (W): CB 31.219 31.219 28.186 3.033 RESID 10 (W): H 6.681 6.681 7.179 -0.498 RESID 11 (T): N 106.120 106.120 111.603 -5.483 RESID 11 (T): HA 3.905 3.905 4.096 -0.191 RESID 11 (T): C 173.970 173.970 175.043 -1.073 RESID 11 (T): CA 63.937 63.937 63.554 0.383 RESID 11 (T): CB 69.242 69.242 68.987 0.255 RESID 11 (T): H 7.189 7.189 7.381 -0.192 RESID 12 (N): N 116.403 116.403 119.560 -3.157 RESID 12 (N): HA 5.115 5.115 5.195 -0.080 RESID 12 (N): C 172.889 172.889 173.649 -0.760 RESID 12 (N): CA 51.276 51.276 50.065 1.211 RESID 12 (N): CB 40.474 40.474 40.417 0.057 RESID 12 (N): H 7.282 7.282 7.571 -0.289 RESID 13 (P): HA 4.210 4.210 4.293 -0.083 RESID 13 (P): CA 65.516 65.516 65.712 -0.196 RESID 13 (P): CB 32.418 32.418 32.065 0.353 RESID 14 (G): N 108.796 108.796 106.022 2.774 RESID 14 (G): C 175.952 175.952 176.056 -0.104 RESID 14 (G): CA 47.073 47.073 47.207 -0.134 RESID 14 (G): H 8.363 8.363 8.360 0.003 RESID 15 (L): N 124.473 124.473 123.329 1.144 RESID 15 (L): HA 4.335 4.335 4.186 0.149 RESID 15 (L): C 178.564 178.564 178.611 -0.047 RESID 15 (L): CA 57.402 57.402 56.919 0.483 RESID 15 (L): CB 41.600 41.600 41.674 -0.074 RESID 15 (L): H 7.890 7.890 7.227 0.663 RESID 16 (A): N 121.371 121.371 121.395 -0.024 RESID 16 (A): HA 4.000 4.000 4.105 -0.105 RESID 16 (A): C 179.104 179.104 179.625 -0.521 RESID 16 (A): CA 56.360 56.360 55.751 0.609 RESID 16 (A): CB 19.351 19.351 18.133 1.218 RESID 16 (A): H 8.429 8.429 8.424 0.005 RESID 17 (E): N 117.199 117.199 119.276 -2.077 RESID 17 (E): HA 3.964 3.964 4.059 -0.095 RESID 17 (E): C 177.993 177.993 179.063 -1.070 RESID 17 (E): CA 59.543 59.543 59.588 -0.045 RESID 17 (E): CB 29.932 29.932 29.475 0.457 RESID 17 (E): H 8.030 8.030 8.301 -0.271 RESID 18 (N): N 118.433 118.433 118.063 0.370 RESID 18 (N): HA 4.546 4.546 4.477 0.069 RESID 18 (N): C 178.347 178.347 177.922 0.425 RESID 18 (N): CA 56.226 56.226 56.502 -0.276 RESID 18 (N): CB 38.124 38.124 38.492 -0.368 RESID 18 (N): H 8.075 8.075 8.077 -0.002 RESID 19 (F): N 122.078 122.078 123.408 -1.330 RESID 19 (F): HA 3.881 3.881 4.348 -0.467 RESID 19 (F): C 176.837 176.837 177.269 -0.432 RESID 19 (F): CA 62.230 62.230 61.818 0.412 RESID 19 (F): CB 39.450 39.450 39.258 0.192 RESID 19 (F): H 9.623 9.623 8.686 0.937 RESID 20 (M): N 118.264 118.264 117.552 0.712 RESID 20 (M): HA 4.424 4.424 3.985 0.439 RESID 20 (M): C 178.924 178.924 178.636 0.288 RESID 20 (M): CA 57.480 57.480 56.931 0.549 RESID 20 (M): CB 31.929 31.929 30.836 1.093 RESID 20 (M): H 8.865 8.865 8.473 0.392 RESID 21 (N): N 118.455 118.455 119.479 -1.024 RESID 21 (N): HA 4.542 4.542 4.396 0.146 RESID 21 (N): C 178.249 178.249 177.819 0.430 RESID 21 (N): CA 56.305 56.305 57.261 -0.956 RESID 21 (N): CB 37.916 37.916 38.785 -0.869 RESID 21 (N): H 8.453 8.453 8.761 -0.308 RESID 22 (S): N 116.036 116.036 115.419 0.617 RESID 22 (S): HA 4.196 4.196 4.564 -0.368 RESID 22 (S): C 178.143 178.143 176.446 1.697 RESID 22 (S): CA 62.256 62.256 61.473 0.783 RESID 22 (S): CB 62.870 62.870 63.230 -0.360 RESID 22 (S): H 7.959 7.959 8.224 -0.265 RESID 23 (F): N 124.987 124.987 124.950 0.037 RESID 23 (F): HA 4.005 4.005 4.100 -0.095 RESID 23 (F): C 175.652 175.652 176.708 -1.056 RESID 23 (F): CA 60.525 60.525 61.222 -0.697 RESID 23 (F): CB 38.899 38.899 39.077 -0.178 RESID 23 (F): H 9.045 9.045 8.247 0.798 RESID 24 (M): N 117.260 117.260 116.629 0.631 RESID 24 (M): HA 4.040 4.040 3.916 0.124 RESID 24 (M): C 179.797 179.797 178.807 0.990 RESID 24 (M): CA 56.047 56.047 56.321 -0.274 RESID 24 (M): CB 30.308 30.308 30.802 -0.494 RESID 24 (M): H 8.302 8.302 8.295 0.007 RESID 25 (Q): N 120.167 120.167 119.416 0.751 RESID 25 (Q): HA 3.985 3.985 4.041 -0.056 RESID 25 (Q): C 179.870 179.870 178.842 1.028 RESID 25 (Q): CA 59.136 59.136 59.086 0.050 RESID 25 (Q): CB 28.234 28.234 28.599 -0.365 RESID 25 (Q): H 8.038 8.038 7.708 0.330 RESID 26 (G): N 107.636 107.636 107.646 -0.010 RESID 26 (G): C 176.387 176.387 176.554 -0.167 RESID 26 (G): CA 46.911 46.911 46.179 0.732 RESID 26 (G): H 8.095 8.095 7.844 0.251 RESID 27 (L): N 122.877 122.877 124.167 -1.290 RESID 27 (L): HA 3.783 3.783 4.016 -0.233 RESID 27 (L): C 178.564 178.564 178.792 -0.228 RESID 27 (L): CA 57.262 57.262 56.932 0.330 RESID 27 (L): CB 42.076 42.076 41.029 1.047 RESID 27 (L): H 8.369 8.369 8.226 0.143 RESID 28 (S): N 109.474 109.474 113.178 -3.704 RESID 28 (S): HA 4.138 4.138 4.261 -0.123 RESID 28 (S): C 174.421 174.421 175.409 -0.988 RESID 28 (S): CA 61.153 61.153 60.749 0.404 RESID 28 (S): CB 63.320 63.320 62.998 0.322 RESID 28 (S): H 7.527 7.527 8.217 -0.690 RESID 29 (S): N 114.550 114.550 115.582 -1.032 RESID 29 (S): HA 4.734 4.734 4.569 0.165 RESID 29 (S): C 173.970 173.970 174.021 -0.051 RESID 29 (S): CA 57.927 57.927 58.652 -0.725 RESID 29 (S): CB 64.500 64.500 63.932 0.568 RESID 29 (S): H 7.449 7.449 7.637 -0.188 RESID 30 (M): N 122.420 122.420 121.927 0.493 RESID 30 (M): HA 4.952 4.952 4.920 0.032 RESID 30 (M): C 174.195 174.195 173.872 0.323 RESID 30 (M): CA 53.638 53.638 51.057 2.581 RESID 30 (M): CB 32.305 32.305 31.943 0.362 RESID 30 (M): H 7.674 7.674 7.605 0.069 RESID 31 (P): HA 4.669 4.669 4.439 0.230 RESID 31 (P): CA 62.880 62.880 63.278 -0.398 RESID 31 (P): CB 32.742 32.742 31.195 1.547 RESID 32 (G): N 106.222 106.222 110.215 -3.993 RESID 32 (G): C 172.454 172.454 173.274 -0.820 RESID 32 (G): CA 45.608 45.608 44.998 0.610 RESID 32 (G): H 8.415 8.415 7.916 0.499 RESID 33 (F): N 116.404 116.404 120.522 -4.118 RESID 33 (F): HA 5.167 5.167 4.842 0.325 RESID 33 (F): C 176.387 176.387 175.404 0.983 RESID 33 (F): CA 56.750 56.750 57.814 -1.064 RESID 33 (F): CB 42.080 42.080 40.307 1.773 RESID 33 (F): H 7.871 7.871 7.414 0.457 RESID 34 (T): N 113.684 113.684 116.401 -2.717 RESID 34 (T): HA 4.545 4.545 4.658 -0.113 RESID 34 (T): C 175.066 175.066 175.851 -0.785 RESID 34 (T): CA 60.339 60.339 59.250 1.089 RESID 34 (T): CB 70.381 70.381 71.260 -0.879 RESID 34 (T): H 8.899 8.899 8.516 0.383 RESID 35 (A): N 122.927 122.927 124.577 -1.650 RESID 35 (A): HA 4.092 4.092 4.167 -0.075 RESID 35 (A): C 180.755 180.755 179.828 0.927 RESID 35 (A): CA 55.827 55.827 55.201 0.626 RESID 35 (A): CB 18.098 18.098 18.760 -0.662 RESID 35 (A): H 8.864 8.864 8.811 0.053 RESID 36 (S): N 112.708 112.708 113.786 -1.078 RESID 36 (S): HA 4.276 4.276 4.104 0.172 RESID 36 (S): C 177.033 177.033 176.890 0.143 RESID 36 (S): CA 61.403 61.403 61.486 -0.083 RESID 36 (S): CB 62.371 62.371 62.892 -0.520 RESID 36 (S): H 8.389 8.389 8.201 0.188 RESID 37 (Q): N 121.595 121.595 120.868 0.727 RESID 37 (Q): HA 4.272 4.272 4.199 0.073 RESID 37 (Q): C 179.149 179.149 178.402 0.747 RESID 37 (Q): CA 58.638 58.638 58.017 0.621 RESID 37 (Q): CB 29.123 29.123 28.513 0.610 RESID 37 (Q): H 7.621 7.621 7.452 0.169 RESID 38 (L): N 119.852 119.852 122.207 -2.355 RESID 38 (L): HA 3.838 3.838 4.038 -0.200 RESID 38 (L): C 179.675 179.675 178.762 0.913 RESID 38 (L): CA 57.929 57.929 57.812 0.117 RESID 38 (L): CB 40.918 40.918 41.993 -1.075 RESID 38 (L): H 8.341 8.341 8.461 -0.120 RESID 39 (D): N 122.065 122.065 118.810 3.255 RESID 39 (D): HA 4.439 4.439 4.311 0.128 RESID 39 (D): C 179.224 179.224 178.123 1.101 RESID 39 (D): CA 57.710 57.710 58.020 -0.310 RESID 39 (D): CB 40.245 40.245 40.883 -0.638 RESID 39 (D): H 7.955 7.955 8.475 -0.520 RESID 40 (D): N 121.957 121.957 120.150 1.807 RESID 40 (D): HA 4.483 4.483 4.417 0.066 RESID 40 (D): C 179.600 179.600 178.385 1.215 RESID 40 (D): CA 57.745 57.745 57.176 0.569 RESID 40 (D): CB 40.190 40.190 41.104 -0.914 RESID 40 (D): H 8.022 8.022 7.591 0.431 RESID 41 (M): N 121.160 121.160 119.380 1.780 RESID 41 (M): HA 4.204 4.204 3.821 0.383 RESID 41 (M): C 177.693 177.693 178.217 -0.524 RESID 41 (M): CA 57.634 57.634 60.293 -2.659 RESID 41 (M): CB 31.422 31.422 32.443 -1.021 RESID 41 (M): H 8.668 8.668 8.137 0.531 RESID 42 (S): N 116.421 116.421 113.933 2.488 RESID 42 (S): HA 4.304 4.304 4.202 0.102 RESID 42 (S): C 177.483 177.483 177.015 0.468 RESID 42 (S): CA 62.075 62.075 61.893 0.182 RESID 42 (S): CB 62.765 62.765 63.040 -0.275 RESID 42 (S): H 8.375 8.375 8.227 0.148 RESID 43 (T): N 118.797 118.797 118.616 0.181 RESID 43 (T): HA 4.042 4.042 4.066 -0.024 RESID 43 (T): C 177.258 177.258 176.943 0.315 RESID 43 (T): CA 66.584 66.584 66.452 0.132 RESID 43 (T): CB 68.490 68.490 68.708 -0.218 RESID 43 (T): H 7.928 7.928 7.627 0.301 RESID 44 (I): N 122.960 122.960 121.386 1.574 RESID 44 (I): HA 3.930 3.930 3.788 0.142 RESID 44 (I): C 178.564 178.564 177.800 0.764 RESID 44 (I): CA 64.483 64.483 63.008 1.475 RESID 44 (I): CB 38.015 38.015 36.417 1.598 RESID 44 (I): H 7.863 7.863 8.344 -0.481 RESID 45 (A): N 124.792 124.792 122.335 2.457 RESID 45 (A): HA 4.122 4.122 3.977 0.145 RESID 45 (A): C 179.404 179.404 179.818 -0.414 RESID 45 (A): CA 56.009 56.009 55.303 0.706 RESID 45 (A): CB 18.908 18.908 18.383 0.525 RESID 45 (A): H 8.853 8.853 8.652 0.201 RESID 46 (Q): N 116.307 116.307 116.839 -0.532 RESID 46 (Q): HA 4.068 4.068 4.059 0.009 RESID 46 (Q): C 179.014 179.014 178.519 0.495 RESID 46 (Q): CA 58.903 58.903 58.056 0.847 RESID 46 (Q): CB 28.250 28.250 27.886 0.364 RESID 46 (Q): H 8.238 8.238 8.056 0.182 RESID 47 (S): N 115.959 115.959 115.990 -0.031 RESID 47 (S): HA 4.261 4.261 4.176 0.085 RESID 47 (S): C 177.483 177.483 176.313 1.170 RESID 47 (S): CA 61.526 61.526 61.909 -0.383 RESID 47 (S): CB 62.842 62.842 62.716 0.126 RESID 47 (S): H 8.223 8.223 7.473 0.750 RESID 48 (M): N 121.963 121.963 119.813 2.150 RESID 48 (M): HA 4.110 4.110 4.313 -0.203 RESID 48 (M): C 177.798 177.798 177.773 0.025 RESID 48 (M): CA 57.531 57.531 57.731 -0.200 RESID 48 (M): CB 31.169 31.169 31.930 -0.760 RESID 48 (M): H 8.245 8.245 7.650 0.595 RESID 49 (V): N 119.045 119.045 121.231 -2.186 RESID 49 (V): HA 3.300 3.300 3.605 -0.305 RESID 49 (V): C 177.910 177.910 178.481 -0.571 RESID 49 (V): CA 67.811 67.811 66.327 1.484 RESID 49 (V): CB 31.370 31.370 30.486 0.884 RESID 49 (V): H 7.809 7.809 7.651 0.158 RESID 50 (Q): N 118.357 118.357 119.094 -0.737 RESID 50 (Q): HA 4.091 4.091 4.011 0.080 RESID 50 (Q): C 179.449 179.449 178.857 0.592 RESID 50 (Q): CA 59.056 59.056 58.708 0.348 RESID 50 (Q): CB 28.020 28.020 27.689 0.331 RESID 50 (Q): H 8.225 8.225 8.625 -0.400 RESID 51 (S): N 117.253 117.253 116.121 1.132 RESID 51 (S): HA 4.235 4.235 4.212 0.023 RESID 51 (S): C 176.374 176.374 176.529 -0.155 RESID 51 (S): CA 62.752 62.752 62.062 0.690 RESID 51 (S): CB 62.963 62.963 62.690 0.273 RESID 51 (S): H 8.328 8.328 7.530 0.798 RESID 52 (I): N 123.114 123.114 122.708 0.406 RESID 52 (I): HA 3.599 3.599 3.569 0.030 RESID 52 (I): C 178.684 178.684 177.455 1.229 RESID 52 (I): CA 64.736 64.736 65.288 -0.552 RESID 52 (I): CB 37.838 37.838 37.324 0.514 RESID 52 (I): H 8.147 8.147 7.522 0.625 RESID 53 (Q): N 120.011 120.011 119.261 0.750 RESID 53 (Q): HA 3.946 3.946 3.932 0.014 RESID 53 (Q): C 179.014 179.014 178.121 0.893 RESID 53 (Q): CA 59.501 59.501 58.775 0.726 RESID 53 (Q): CB 27.901 27.901 28.221 -0.320 RESID 53 (Q): H 8.583 8.583 8.263 0.320 RESID 54 (S): N 115.479 115.479 113.855 1.624 RESID 54 (S): HA 4.302 4.302 4.341 -0.039 RESID 54 (S): C 176.822 176.822 176.425 0.397 RESID 54 (S): CA 61.492 61.492 60.745 0.748 RESID 54 (S): CB 62.880 62.880 63.502 -0.622 RESID 54 (S): H 8.271 8.271 7.591 0.680 RESID 55 (L): N 121.519 121.519 123.621 -2.102 RESID 55 (L): HA 4.068 4.068 4.003 0.065 RESID 55 (L): C 179.434 179.434 177.547 1.887 RESID 55 (L): CA 57.793 57.793 58.121 -0.328 RESID 55 (L): CB 42.245 42.245 41.730 0.515 RESID 55 (L): H 7.974 7.974 8.058 -0.084 RESID 56 (A): N 121.040 121.040 117.309 3.731 RESID 56 (A): HA 4.228 4.228 4.626 -0.398 RESID 56 (A): C 180.530 180.530 177.875 2.655 RESID 56 (A): CA 54.331 54.331 52.641 1.690 RESID 56 (A): CB 18.075 18.075 18.784 -0.709 RESID 56 (A): H 8.032 8.032 8.150 -0.118 RESID 57 (A): N 121.325 121.325 120.824 0.501 RESID 57 (A): HA 4.219 4.219 4.342 -0.123 RESID 57 (A): C 179.344 179.344 178.970 0.374 RESID 57 (A): CA 54.446 54.446 53.782 0.664 RESID 57 (A): CB 18.470 18.470 19.779 -1.308 RESID 57 (A): H 8.030 8.030 7.540 0.490 RESID 58 (Q): N 114.257 114.257 116.811 -2.554 RESID 58 (Q): HA 4.356 4.356 4.365 -0.009 RESID 58 (Q): C 176.612 176.612 175.936 0.676 RESID 58 (Q): CA 55.957 55.957 54.970 0.987 RESID 58 (Q): CB 29.767 29.767 29.349 0.418 RESID 58 (Q): H 7.751 7.751 8.193 -0.442 RESID 59 (G): N 108.304 108.304 107.651 0.653 RESID 59 (G): C 174.856 174.856 174.891 -0.035 RESID 59 (G): CA 46.197 46.197 45.713 0.484 RESID 59 (G): H 7.910 7.910 7.911 -0.001 RESID 60 (R): N 118.258 118.258 117.688 0.570 RESID 60 (R): HA 4.553 4.553 4.580 -0.027 RESID 60 (R): C 175.847 175.847 176.033 -0.186 RESID 60 (R): CA 55.658 55.658 54.822 0.836 RESID 60 (R): CB 31.714 31.714 31.127 0.587 RESID 60 (R): H 8.108 8.108 8.077 0.031 RESID 61 (T): N 115.924 115.924 117.789 -1.865 RESID 61 (T): HA 4.785 4.785 4.289 0.496 RESID 61 (T): C 173.654 173.654 174.120 -0.466 RESID 61 (T): CA 63.140 63.140 63.093 0.047 RESID 61 (T): CB 68.602 68.602 67.776 0.826 RESID 61 (T): H 7.970 7.970 8.076 -0.106 RESID 62 (S): N 119.666 119.666 122.159 -2.493 RESID 62 (S): HA 4.902 4.902 4.878 0.024 RESID 62 (S): C 173.207 173.207 173.999 -0.792 RESID 62 (S): CA 56.193 56.193 56.061 0.132 RESID 62 (S): CB 63.781 63.781 63.396 0.385 RESID 62 (S): H 7.788 7.788 7.988 -0.200 RESID 63 (P): HA 4.313 4.313 4.283 0.030 RESID 63 (P): CA 65.746 65.746 65.751 -0.005 RESID 63 (P): CB 32.147 32.147 31.659 0.488 RESID 64 (N): HA 4.550 4.550 4.474 0.076 RESID 64 (N): CA 56.202 56.202 56.261 -0.059 RESID 64 (N): CB 38.000 38.000 37.569 0.431 RESID 65 (K): N 120.530 120.530 120.100 0.430 RESID 65 (K): HA 4.197 4.197 4.088 0.109 RESID 65 (K): C 178.999 178.999 178.800 0.199 RESID 65 (K): CA 58.250 58.250 59.021 -0.771 RESID 65 (K): CB 32.498 32.498 32.292 0.206 RESID 65 (K): H 7.770 7.770 8.033 -0.263 RESID 66 (L): N 118.804 118.804 120.030 -1.226 RESID 66 (L): HA 4.070 4.070 4.108 -0.038 RESID 66 (L): C 178.928 178.928 179.088 -0.160 RESID 66 (L): CA 57.928 57.928 57.529 0.399 RESID 66 (L): CB 41.329 41.329 41.548 -0.219 RESID 66 (L): H 7.932 7.932 7.514 0.418 RESID 67 (Q): N 119.307 119.307 119.846 -0.539 RESID 67 (Q): HA 4.224 4.224 4.063 0.161 RESID 67 (Q): C 178.789 178.789 178.150 0.639 RESID 67 (Q): CA 58.862 58.862 59.278 -0.416 RESID 67 (Q): CB 28.052 28.052 28.840 -0.788 RESID 67 (Q): H 8.160 8.160 8.679 -0.519 RESID 68 (A): N 122.124 122.124 121.615 0.509 RESID 68 (A): HA 4.190 4.190 4.138 0.052 RESID 68 (A): C 180.320 180.320 179.476 0.844 RESID 68 (A): CA 55.282 55.282 54.838 0.444 RESID 68 (A): CB 18.251 18.251 18.391 -0.140 RESID 68 (A): H 7.844 7.844 7.636 0.208 RESID 69 (L): N 119.481 119.481 118.849 0.632 RESID 69 (L): HA 3.912 3.912 3.731 0.181 RESID 69 (L): C 178.864 178.864 178.808 0.056 RESID 69 (L): CA 57.904 57.904 57.492 0.412 RESID 69 (L): CB 41.052 41.052 40.788 0.264 RESID 69 (L): H 7.819 7.819 7.727 0.092 RESID 70 (N): N 119.633 119.633 118.806 0.827 RESID 70 (N): HA 4.553 4.553 4.675 -0.122 RESID 70 (N): C 177.483 177.483 177.834 -0.351 RESID 70 (N): CA 57.125 57.125 56.819 0.306 RESID 70 (N): CB 38.392 38.392 38.735 -0.343 RESID 70 (N): H 8.265 8.265 7.740 0.525 RESID 71 (M): N 118.024 118.024 119.311 -1.287 RESID 71 (M): HA 4.201 4.201 4.266 -0.065 RESID 71 (M): C 178.279 178.279 178.867 -0.588 RESID 71 (M): CA 59.445 59.445 59.410 0.035 RESID 71 (M): CB 32.313 32.313 32.663 -0.350 RESID 71 (M): H 8.098 8.098 7.659 0.439 RESID 72 (R): N 121.985 121.985 119.805 2.180 RESID 72 (R): HA 3.981 3.981 3.975 0.006 RESID 72 (R): C 179.059 179.059 178.834 0.225 RESID 72 (R): CA 59.058 59.058 59.756 -0.698 RESID 72 (R): CB 30.120 30.120 30.058 0.062 RESID 72 (R): H 8.292 8.292 8.175 0.117 RESID 73 (F): N 122.085 122.085 120.146 1.939 RESID 73 (F): HA 4.529 4.529 4.057 0.472 RESID 73 (F): C 177.258 177.258 176.675 0.583 RESID 73 (F): CA 59.248 59.248 60.747 -1.499 RESID 73 (F): CB 39.527 39.527 38.715 0.812 RESID 73 (F): H 8.703 8.703 8.278 0.425 RESID 74 (A): N 119.273 119.273 120.904 -1.631 RESID 74 (A): HA 3.764 3.764 3.727 0.037 RESID 74 (A): C 179.374 179.374 179.447 -0.073 RESID 74 (A): CA 55.324 55.324 55.038 0.287 RESID 74 (A): CB 20.509 20.509 18.660 1.849 RESID 74 (A): H 8.598 8.598 7.838 0.760 RESID 75 (S): N 113.611 113.611 113.485 0.126 RESID 75 (S): HA 3.636 3.636 4.220 -0.584 RESID 75 (S): CA 61.936 61.936 61.580 0.356 RESID 75 (S): CB 61.869 61.869 62.378 -0.509 RESID 75 (S): H 8.780 8.780 8.356 0.424 RESID 76 (S): N 119.013 119.013 119.496 -0.483 RESID 76 (S): HA 4.310 4.310 4.260 0.050 RESID 76 (S): CA 62.536 62.536 61.571 0.965 RESID 76 (S): CB 62.943 62.943 63.082 -0.139 RESID 76 (S): H 8.210 8.210 7.911 0.299 RESID 77 (M): N 120.105 120.105 120.666 -0.561 RESID 77 (M): HA 4.027 4.027 4.127 -0.100 RESID 77 (M): C 178.354 178.354 177.755 0.599 RESID 77 (M): CA 59.954 59.954 58.745 1.209 RESID 77 (M): CB 34.616 34.616 32.392 2.224 RESID 77 (M): H 8.005 8.005 7.378 0.627 RESID 78 (A): N 121.530 121.530 123.025 -1.495 RESID 78 (A): HA 3.933 3.933 4.006 -0.073 RESID 78 (A): C 178.354 178.354 179.612 -1.258 RESID 78 (A): CA 55.427 55.427 55.549 -0.122 RESID 78 (A): CB 20.344 20.344 17.841 2.503 RESID 78 (A): H 8.550 8.550 8.027 0.523 RESID 79 (E): N 117.137 117.137 118.056 -0.919 RESID 79 (E): HA 3.919 3.919 4.026 -0.107 RESID 79 (E): C 178.894 178.894 179.175 -0.281 RESID 79 (E): CA 59.445 59.445 59.303 0.142 RESID 79 (E): CB 29.895 29.895 29.503 0.392 RESID 79 (E): H 7.737 7.737 7.647 0.090 RESID 80 (I): N 118.063 118.063 118.997 -0.934 RESID 80 (I): HA 3.932 3.932 3.849 0.083 RESID 80 (I): C 179.014 179.014 177.293 1.721 RESID 80 (I): CA 63.727 63.727 64.660 -0.933 RESID 80 (I): CB 38.208 38.208 37.989 0.219 RESID 80 (I): H 7.239 7.239 7.246 -0.007 RESID 81 (A): N 121.494 121.494 120.215 1.279 RESID 81 (A): HA 3.961 3.961 4.303 -0.342 RESID 81 (A): C 177.258 177.258 178.980 -1.722 RESID 81 (A): CA 54.668 54.668 54.388 0.280 RESID 81 (A): CB 17.887 17.887 19.415 -1.528 RESID 81 (A): H 8.495 8.495 8.024 0.471 RESID 82 (A): N 116.416 116.416 120.093 -3.677 RESID 82 (A): HA 4.316 4.316 4.154 0.162 RESID 82 (A): C 177.693 177.693 178.332 -0.639 RESID 82 (A): CA 52.630 52.630 53.398 -0.768 RESID 82 (A): CB 19.224 19.224 19.178 0.046 RESID 82 (A): H 8.034 8.034 8.058 -0.024 RESID 83 (S): N 112.672 112.672 114.860 -2.188 RESID 83 (S): HA 4.299 4.299 4.345 -0.046 RESID 83 (S): C 174.856 174.856 173.915 0.941 RESID 83 (S): CA 59.329 59.329 57.875 1.454 RESID 83 (S): CB 63.943 63.943 62.384 1.559 RESID 83 (S): H 7.437 7.437 8.019 -0.582 RESID 84 (E): N 122.890 122.890 124.906 -2.016 RESID 84 (E): HA 4.420 4.420 4.129 0.291 RESID 84 (E): C 176.597 176.597 176.177 0.420 RESID 84 (E): CA 56.586 56.586 57.652 -1.066 RESID 84 (E): CB 30.648 30.648 29.700 0.948 RESID 84 (E): H 8.245 8.245 7.966 0.279 RESID 85 (E): N 122.062 122.062 125.274 -3.212 RESID 85 (E): HA 4.285 4.285 4.430 -0.145 RESID 85 (E): C 177.258 177.258 175.669 1.589 RESID 85 (E): CA 57.128 57.128 55.705 1.423 RESID 85 (E): CB 30.121 30.121 31.320 -1.199 RESID 85 (E): H 8.477 8.477 8.271 0.206 RESID 86 (G): N 110.431 110.431 112.990 -2.559 RESID 86 (G): C 174.856 174.856 173.706 1.150 RESID 86 (G): CA 45.654 45.654 44.870 0.784 RESID 86 (G): H 8.563 8.563 8.601 -0.038 RESID 87 (G): N 108.508 108.508 111.053 -2.545 RESID 87 (G): C 174.436 174.436 173.374 1.062 RESID 87 (G): CA 45.396 45.396 44.791 0.605 RESID 87 (G): H 8.274 8.274 8.081 0.193 RESID 88 (G): N 107.821 107.821 110.124 -2.303 RESID 88 (G): C 173.325 173.325 172.719 0.606 RESID 88 (G): CA 44.814 44.814 45.162 -0.348 RESID 88 (G): H 8.105 8.105 8.451 -0.346 RESID 89 (S): N 115.747 115.747 116.502 -0.755 RESID 89 (S): HA 4.582 4.582 4.410 0.172 RESID 89 (S): C 175.066 175.066 175.763 -0.697 RESID 89 (S): CA 57.256 57.256 57.550 -0.294 RESID 89 (S): CB 65.130 65.130 63.986 1.144 RESID 89 (S): H 8.476 8.476 8.321 0.155 RESID 90 (L): N 124.735 124.735 127.813 -3.078 RESID 90 (L): HA 4.106 4.106 4.165 -0.059 RESID 90 (L): C 179.434 179.434 178.213 1.221 RESID 90 (L): CA 58.434 58.434 57.521 0.913 RESID 90 (L): CB 41.377 41.377 41.926 -0.549 RESID 90 (L): H 8.860 8.860 8.735 0.125 RESID 91 (S): N 113.851 113.851 113.785 0.066 RESID 91 (S): C 177.325 177.325 176.292 1.033 RESID 91 (S): CA 61.261 61.261 62.123 -0.862 RESID 91 (S): CB 62.010 62.010 62.623 -0.613 RESID 91 (S): H 8.537 8.537 7.994 0.543 RESID 92 (T): N 120.889 120.889 117.370 3.519 RESID 92 (T): HA 3.993 3.993 4.009 -0.016 RESID 92 (T): C 176.162 176.162 176.511 -0.349 RESID 92 (T): CA 66.467 66.467 67.243 -0.776 RESID 92 (T): CB 68.285 68.285 68.452 -0.167 RESID 92 (T): H 7.795 7.795 7.827 -0.032 RESID 93 (K): N 120.210 120.210 121.547 -1.337 RESID 93 (K): HA 3.798 3.798 3.916 -0.118 RESID 93 (K): CA 61.044 61.044 59.003 2.041 RESID 93 (K): CB 33.470 33.470 31.938 1.532 RESID 93 (K): H 8.098 8.098 7.687 0.411 RESID 94 (T): N 111.485 111.485 116.636 -5.151 RESID 94 (T): HA 3.936 3.936 4.102 -0.166 RESID 94 (T): C 177.033 177.033 177.031 0.002 RESID 94 (T): CA 66.974 66.974 66.614 0.360 RESID 94 (T): CB 68.013 68.013 68.296 -0.283 RESID 94 (T): H 8.891 8.891 8.630 0.261 RESID 95 (S): N 118.938 118.938 117.722 1.216 RESID 95 (S): HA 4.394 4.394 4.331 0.063 RESID 95 (S): C 177.828 177.828 176.760 1.068 RESID 95 (S): CA 61.990 61.990 61.509 0.481 RESID 95 (S): CB 62.580 62.580 62.642 -0.062 RESID 95 (S): H 8.118 8.118 7.997 0.121 RESID 96 (S): N 121.520 121.520 119.081 2.439 RESID 96 (S): HA 4.457 4.457 4.341 0.116 RESID 96 (S): CA 62.695 62.695 62.146 0.549 RESID 96 (S): CB 62.796 62.796 63.111 -0.315 RESID 96 (S): H 8.603 8.603 7.574 1.029 RESID 97 (I): N 122.420 122.420 122.374 0.046 RESID 97 (I): HA 3.792 3.792 3.750 0.042 RESID 97 (I): C 177.693 177.693 177.751 -0.058 RESID 97 (I): CA 66.722 66.722 65.392 1.330 RESID 97 (I): CB 38.645 38.645 37.825 0.820 RESID 97 (I): H 8.516 8.516 7.527 0.989 RESID 98 (A): N 122.031 122.031 122.176 -0.145 RESID 98 (A): HA 4.063 4.063 4.193 -0.130 RESID 98 (A): C 180.740 180.740 179.781 0.959 RESID 98 (A): CA 56.158 56.158 55.149 1.009 RESID 98 (A): CB 18.347 18.347 18.573 -0.226 RESID 98 (A): H 8.437 8.437 7.828 0.609 RESID 99 (S): N 115.676 115.676 114.562 1.114 RESID 99 (S): HA 4.369 4.369 4.190 0.179 RESID 99 (S): C 177.168 177.168 176.563 0.605 RESID 99 (S): CA 61.959 61.959 61.721 0.238 RESID 99 (S): CB 63.160 63.160 63.015 0.145 RESID 99 (S): H 8.611 8.611 7.857 0.754 RESID 100 (A): N 124.275 124.275 125.113 -0.838 RESID 100 (A): HA 4.243 4.243 3.971 0.272 RESID 100 (A): C 181.851 181.851 179.680 2.171 RESID 100 (A): CA 55.321 55.321 54.731 0.590 RESID 100 (A): CB 18.479 18.479 18.083 0.396 RESID 100 (A): H 8.973 8.973 7.573 1.400 RESID 101 (M): N 118.986 118.986 118.530 0.456 RESID 101 (M): HA 4.063 4.063 4.165 -0.102 RESID 101 (M): C 177.483 177.483 178.741 -1.258 RESID 101 (M): CA 60.999 60.999 60.089 0.910 RESID 101 (M): CB 34.583 34.583 32.937 1.647 RESID 101 (M): H 9.072 9.072 8.588 0.484 RESID 102 (S): N 116.650 116.650 115.212 1.438 RESID 102 (S): HA 4.370 4.370 4.179 0.191 RESID 102 (S): C 176.357 176.357 176.919 -0.562 RESID 102 (S): CA 63.278 63.278 62.196 1.082 RESID 102 (S): CB 62.523 62.523 63.215 -0.692 RESID 102 (S): H 8.673 8.673 8.546 0.127 RESID 103 (N): N 118.060 118.060 120.056 -1.996 RESID 103 (N): HA 4.477 4.477 4.502 -0.025 RESID 103 (N): C 176.603 176.603 177.486 -0.883 RESID 103 (N): CA 56.564 56.564 55.892 0.672 RESID 103 (N): CB 38.362 38.362 38.393 -0.031 RESID 103 (N): H 8.098 8.098 8.459 -0.361 RESID 104 (A): N 122.235 122.235 122.103 0.132 RESID 104 (A): HA 4.255 4.255 4.063 0.192 RESID 104 (A): C 181.701 181.701 179.742 1.959 RESID 104 (A): CA 54.815 54.815 55.026 -0.212 RESID 104 (A): CB 18.177 18.177 18.372 -0.195 RESID 104 (A): H 7.919 7.919 8.038 -0.119 RESID 105 (F): N 119.159 119.159 120.685 -1.526 RESID 105 (F): HA 4.401 4.401 4.771 -0.370 RESID 105 (F): C 179.224 179.224 177.886 1.338 RESID 105 (F): CA 63.744 63.744 59.818 3.926 RESID 105 (F): CB 39.417 39.417 39.709 -0.292 RESID 105 (F): H 8.615 8.615 8.572 0.043 RESID 106 (L): N 121.765 121.765 118.990 2.775 RESID 106 (L): HA 3.741 3.741 4.062 -0.321 RESID 106 (L): C 179.074 179.074 178.448 0.626 RESID 106 (L): CA 59.086 59.086 58.124 0.962 RESID 106 (L): CB 41.265 41.265 41.827 -0.562 RESID 106 (L): H 8.259 8.259 8.483 -0.224 RESID 107 (Q): N 114.755 114.755 116.938 -2.183 RESID 107 (Q): HA 4.189 4.189 4.330 -0.141 RESID 107 (Q): C 176.822 176.822 177.646 -0.824 RESID 107 (Q): CA 57.461 57.461 57.772 -0.311 RESID 107 (Q): CB 29.393 29.393 28.663 0.730 RESID 107 (Q): H 8.176 8.176 7.898 0.278 RESID 108 (T): N 108.074 108.074 113.276 -5.202 RESID 108 (T): HA 4.517 4.517 4.295 0.222 RESID 108 (T): C 175.952 175.952 175.879 0.073 RESID 108 (T): CA 62.526 62.526 64.875 -2.349 RESID 108 (T): CB 70.320 70.320 68.984 1.336 RESID 108 (T): H 7.740 7.740 7.716 0.024 RESID 109 (T): N 113.029 113.029 113.622 -0.593 RESID 109 (T): HA 4.620 4.620 4.352 0.268 RESID 109 (T): C 176.162 176.162 175.787 0.375 RESID 109 (T): CA 62.255 62.255 61.736 0.519 RESID 109 (T): CB 70.768 70.768 69.268 1.500 RESID 109 (T): H 8.869 8.869 7.559 1.310 RESID 110 (G): N 109.433 109.433 110.308 -0.875 RESID 110 (G): C 172.889 172.889 173.839 -0.950 RESID 110 (G): CA 45.555 45.555 45.221 0.334 RESID 110 (G): H 8.298 8.298 7.844 0.454 RESID 111 (V): N 119.167 119.167 119.892 -0.725 RESID 111 (V): HA 4.266 4.266 4.264 0.002 RESID 111 (V): C 174.421 174.421 174.866 -0.445 RESID 111 (V): CA 60.783 60.783 60.066 0.717 RESID 111 (V): CB 35.394 35.394 34.949 0.445 RESID 111 (V): H 7.786 7.786 7.336 0.450 RESID 112 (V): N 124.920 124.920 123.454 1.466 RESID 112 (V): HA 3.251 3.251 4.519 -1.268 RESID 112 (V): C 174.646 174.646 174.895 -0.249 RESID 112 (V): CA 64.409 64.409 61.483 2.926 RESID 112 (V): CB 32.626 32.626 32.914 -0.288 RESID 112 (V): H 8.721 8.721 8.289 0.432 RESID 113 (N): HA 4.505 4.505 4.849 -0.344 RESID 113 (N): CA 50.080 50.080 52.323 -2.243 RESID 113 (N): CB 36.910 36.910 38.614 -1.704 RESID 114 (Q): N 123.939 123.939 127.346 -3.407 RESID 114 (Q): HA 3.944 3.944 4.126 -0.182 RESID 114 (Q): C 174.811 174.811 175.202 -0.391 RESID 114 (Q): CA 59.348 59.348 60.254 -0.906 RESID 114 (Q): CB 26.505 26.505 26.759 -0.254 RESID 114 (Q): H 8.368 8.368 8.538 -0.170 RESID 115 (P): HA 4.243 4.243 4.049 0.194 RESID 115 (P): CA 66.602 66.602 65.509 1.093 RESID 115 (P): CB 31.215 31.215 30.801 0.414 RESID 116 (F): N 117.612 117.612 114.533 3.079 RESID 116 (F): HA 4.209 4.209 4.621 -0.412 RESID 116 (F): C 176.597 176.597 178.165 -1.568 RESID 116 (F): CA 61.261 61.261 60.210 1.051 RESID 116 (F): CB 39.506 39.506 38.626 0.880 RESID 116 (F): H 7.249 7.249 7.272 -0.023 RESID 117 (I): N 119.233 119.233 119.545 -0.312 RESID 117 (I): HA 3.537 3.537 3.805 -0.268 RESID 117 (I): C 178.789 178.789 177.556 1.233 RESID 117 (I): CA 65.677 65.677 65.002 0.675 RESID 117 (I): CB 38.125 38.125 37.562 0.563 RESID 117 (I): H 7.652 7.652 8.256 -0.604 RESID 118 (N): N 119.875 119.875 119.372 0.503 RESID 118 (N): HA 4.304 4.304 4.545 -0.241 RESID 118 (N): C 177.033 177.033 177.901 -0.868 RESID 118 (N): CA 55.716 55.716 56.135 -0.419 RESID 118 (N): CB 37.423 37.423 37.807 -0.384 RESID 118 (N): H 8.975 8.975 7.677 1.298 RESID 119 (E): N 121.029 121.029 120.962 0.067 RESID 119 (E): HA 4.026 4.026 4.070 -0.044 RESID 119 (E): C 178.564 178.564 179.008 -0.444 RESID 119 (E): CA 59.426 59.426 59.343 0.083 RESID 119 (E): CB 29.646 29.646 29.718 -0.072 RESID 119 (E): H 8.120 8.120 7.489 0.631 RESID 120 (I): N 117.654 117.654 119.525 -1.871 RESID 120 (I): HA 3.734 3.734 3.875 -0.141 RESID 120 (I): C 178.279 178.279 178.185 0.094 RESID 120 (I): CA 62.756 62.756 65.255 -2.499 RESID 120 (I): CB 35.645 35.645 37.942 -2.297 RESID 120 (I): H 8.077 8.077 7.724 0.353 RESID 121 (T): N 112.585 112.585 114.596 -2.011 RESID 121 (T): HA 3.753 3.753 3.978 -0.225 RESID 121 (T): C 177.258 177.258 176.996 0.262 RESID 121 (T): CA 67.090 67.090 66.656 0.434 RESID 121 (T): CB 68.254 68.254 68.099 0.155 RESID 121 (T): H 8.640 8.640 8.047 0.593 RESID 122 (Q): N 123.063 123.063 121.170 1.893 RESID 122 (Q): HA 4.091 4.091 4.158 -0.067 RESID 122 (Q): C 179.014 179.014 178.732 0.282 RESID 122 (Q): CA 59.192 59.192 58.336 0.856 RESID 122 (Q): CB 28.020 28.020 27.979 0.041 RESID 122 (Q): H 8.111 8.111 7.696 0.415 RESID 123 (L): N 120.494 120.494 121.065 -0.571 RESID 123 (L): HA 3.841 3.841 3.923 -0.082 RESID 123 (L): C 178.354 178.354 179.044 -0.690 RESID 123 (L): CA 58.005 58.005 58.228 -0.223 RESID 123 (L): CB 42.580 42.580 41.632 0.948 RESID 123 (L): H 8.131 8.131 7.974 0.157 RESID 124 (V): N 118.543 118.543 120.747 -2.204 RESID 124 (V): HA 3.560 3.560 3.708 -0.148 RESID 124 (V): C 177.453 177.453 178.575 -1.122 RESID 124 (V): CA 67.297 67.297 67.015 0.282 RESID 124 (V): CB 31.526 31.526 31.315 0.211 RESID 124 (V): H 8.732 8.732 8.800 -0.068 RESID 125 (S): N 112.449 112.449 114.691 -2.242 RESID 125 (S): HA 4.044 4.044 4.159 -0.115 RESID 125 (S): C 175.937 175.937 176.481 -0.544 RESID 125 (S): CA 62.356 62.356 61.400 0.956 RESID 125 (S): CB 62.890 62.890 63.084 -0.194 RESID 125 (S): H 7.863 7.863 8.211 -0.348 RESID 126 (M): N 120.797 120.797 120.816 -0.019 RESID 126 (M): HA 4.051 4.051 4.160 -0.109 RESID 126 (M): C 179.254 179.254 178.188 1.066 RESID 126 (M): CA 58.939 58.939 58.902 0.037 RESID 126 (M): CB 32.625 32.625 32.584 0.041 RESID 126 (M): H 8.033 8.033 7.784 0.249 RESID 127 (F): N 118.244 118.244 117.644 0.600 RESID 127 (F): HA 4.398 4.398 4.221 0.177 RESID 127 (F): C 178.128 178.128 176.731 1.397 RESID 127 (F): CA 59.991 59.991 60.349 -0.358 RESID 127 (F): CB 38.584 38.584 38.228 0.356 RESID 127 (F): H 8.753 8.753 8.446 0.307 RESID 128 (A): N 120.518 120.518 120.602 -0.084 RESID 128 (A): HA 4.152 4.152 4.179 -0.027 RESID 128 (A): C 178.789 178.789 180.213 -1.424 RESID 128 (A): CA 54.570 54.570 55.057 -0.487 RESID 128 (A): CB 19.373 19.373 18.518 0.855 RESID 128 (A): H 8.681 8.681 7.953 0.728 RESID 129 (Q): N 115.315 115.315 119.090 -3.775 RESID 129 (Q): HA 4.197 4.197 4.103 0.094 RESID 129 (Q): C 177.258 177.258 178.318 -1.060 RESID 129 (Q): CA 57.519 57.519 58.489 -0.970 RESID 129 (Q): CB 29.271 29.271 28.360 0.911 RESID 129 (Q): H 7.835 7.835 8.385 -0.550 RESID 130 (A): N 121.556 121.556 120.363 1.193 RESID 130 (A): HA 4.285 4.285 4.386 -0.101 RESID 130 (A): C 178.564 178.564 178.390 0.174 RESID 130 (A): CA 53.823 53.823 52.855 0.968 RESID 130 (A): CB 19.058 19.058 18.438 0.620 RESID 130 (A): H 7.758 7.758 7.527 0.231 RESID 131 (G): N 105.780 105.780 106.476 -0.696 RESID 131 (G): C 173.970 173.970 174.635 -0.665 RESID 131 (G): CA 45.702 45.702 44.486 1.216 RESID 131 (G): H 8.222 8.222 7.912 0.310 RESID 132 (M): N 118.358 118.358 119.003 -0.645 RESID 132 (M): HA 4.540 4.540 4.388 0.152 RESID 132 (M): C 175.952 175.952 176.470 -0.518 RESID 132 (M): CA 55.611 55.611 57.215 -1.604 RESID 132 (M): CB 33.473 33.473 33.797 -0.324 RESID 132 (M): H 7.763 7.763 7.456 0.307 RESID 133 (N): N 119.002 119.002 114.869 4.133 RESID 133 (N): HA 4.725 4.725 4.755 -0.030 RESID 133 (N): C 174.646 174.646 174.087 0.559 RESID 133 (N): CA 53.512 53.512 53.815 -0.303 RESID 133 (N): CB 39.301 39.301 39.971 -0.670 RESID 133 (N): H 8.289 8.289 7.985 0.304 RESID 134 (D): N 120.907 120.907 118.167 2.740 RESID 134 (D): HA 4.659 4.659 4.338 0.321 RESID 134 (D): C 176.162 176.162 175.277 0.885 RESID 134 (D): CA 54.379 54.379 55.288 -0.909 RESID 134 (D): CB 41.291 41.291 40.789 0.502 RESID 134 (D): H 8.364 8.364 8.683 -0.319 RESID 135 (V): N 119.971 119.971 117.172 2.799 RESID 135 (V): HA 4.214 4.214 4.261 -0.047 RESID 135 (V): C 176.162 176.162 174.778 1.384 RESID 135 (V): CA 62.157 62.157 62.722 -0.565 RESID 135 (V): CB 32.644 32.644 32.466 0.178 RESID 135 (V): H 8.118 8.118 7.544 0.574 RESID 136 (S): N 119.918 119.918 118.278 1.640 RESID 136 (S): HA 4.462 4.462 4.698 -0.236 RESID 136 (S): C 173.325 173.325 174.421 -1.096 RESID 136 (S): CA 58.342 58.342 58.001 0.341 RESID 136 (S): CB 64.041 64.041 62.248 1.793 RESID 136 (S): H 8.410 8.410 8.143 0.267 N HA C CA CB H RESID 4 (N): 3.931 -0.131 2.877 -0.599 2.024 -0.069 RESID 6 (H): ----- 0.313 ----- -0.783 1.588 ----- RESID 7 (T): 2.063 -0.273 -0.394 0.815 -0.324 0.213 RESID 8 (T): -2.434 -0.145 -1.108 0.302 -0.009 -0.272 RESID 9 (P): ----- -0.243 ----- -1.199 -0.285 ----- RESID 10 (W): -5.800 0.306 -0.659 -1.500 3.033 -0.498 RESID 11 (T): -5.483 -0.191 -1.073 0.383 0.255 -0.192 RESID 12 (N): -3.157 -0.080 -0.760 1.211 0.057 -0.289 RESID 13 (P): ----- -0.083 ----- -0.196 0.353 ----- RESID 14 (G): 2.774 ----- -0.104 -0.134 ----- 0.003 RESID 15 (L): 1.144 0.149 -0.047 0.483 -0.074 0.663 RESID 16 (A): -0.024 -0.105 -0.521 0.609 1.218 0.005 RESID 17 (E): -2.077 -0.095 -1.070 -0.045 0.457 -0.271 RESID 18 (N): 0.370 0.069 0.425 -0.276 -0.368 -0.002 RESID 19 (F): -1.330 -0.467 -0.432 0.412 0.192 0.937 RESID 20 (M): 0.712 0.439 0.288 0.549 1.093 0.392 RESID 21 (N): -1.024 0.146 0.430 -0.956 -0.869 -0.308 RESID 22 (S): 0.617 -0.368 1.697 0.783 -0.360 -0.265 RESID 23 (F): 0.037 -0.095 -1.056 -0.697 -0.178 0.798 RESID 24 (M): 0.631 0.124 0.990 -0.274 -0.494 0.007 RESID 25 (Q): 0.751 -0.056 1.028 0.050 -0.365 0.330 RESID 26 (G): -0.010 ----- -0.167 0.732 ----- 0.251 RESID 27 (L): -1.290 -0.233 -0.228 0.330 1.047 0.143 RESID 28 (S): -3.704 -0.123 -0.988 0.404 0.322 -0.690 RESID 29 (S): -1.032 0.165 -0.051 -0.725 0.568 -0.188 RESID 30 (M): 0.493 0.032 0.323 2.581 0.362 0.069 RESID 31 (P): ----- 0.230 ----- -0.398 1.547 ----- RESID 32 (G): -3.993 ----- -0.820 0.610 ----- 0.499 RESID 33 (F): -4.118 0.325 0.983 -1.064 1.773 0.457 RESID 34 (T): -2.717 -0.113 -0.785 1.089 -0.879 0.383 RESID 35 (A): -1.650 -0.075 0.927 0.626 -0.662 0.053 RESID 36 (S): -1.078 0.172 0.143 -0.083 -0.520 0.188 RESID 37 (Q): 0.727 0.073 0.747 0.621 0.610 0.169 RESID 38 (L): -2.355 -0.200 0.913 0.117 -1.075 -0.120 RESID 39 (D): 3.255 0.128 1.101 -0.310 -0.638 -0.520 RESID 40 (D): 1.807 0.066 1.215 0.569 -0.914 0.431 RESID 41 (M): 1.780 0.383 -0.524 -2.659 -1.021 0.531 RESID 42 (S): 2.488 0.102 0.468 0.182 -0.275 0.148 RESID 43 (T): 0.181 -0.024 0.315 0.132 -0.218 0.301 RESID 44 (I): 1.574 0.142 0.764 1.475 1.598 -0.481 RESID 45 (A): 2.457 0.145 -0.414 0.706 0.525 0.201 RESID 46 (Q): -0.532 0.009 0.495 0.847 0.364 0.182 RESID 47 (S): -0.031 0.085 1.170 -0.383 0.126 0.750 RESID 48 (M): 2.150 -0.203 0.025 -0.200 -0.760 0.595 RESID 49 (V): -2.186 -0.305 -0.571 1.484 0.884 0.158 RESID 50 (Q): -0.737 0.080 0.592 0.348 0.331 -0.400 RESID 51 (S): 1.132 0.023 -0.155 0.690 0.273 0.798 RESID 52 (I): 0.406 0.030 1.229 -0.552 0.514 0.625 RESID 53 (Q): 0.750 0.014 0.893 0.726 -0.320 0.320 RESID 54 (S): 1.624 -0.039 0.397 0.748 -0.622 0.680 RESID 55 (L): -2.102 0.065 1.887 -0.328 0.515 -0.084 RESID 56 (A): 3.731 -0.398 2.655 1.690 -0.709 -0.118 RESID 57 (A): 0.501 -0.123 0.374 0.664 -1.308 0.490 RESID 58 (Q): -2.554 -0.009 0.676 0.987 0.418 -0.442 RESID 59 (G): 0.653 ----- -0.035 0.484 ----- -0.001 RESID 60 (R): 0.570 -0.027 -0.186 0.836 0.587 0.031 RESID 61 (T): -1.865 0.496 -0.466 0.047 0.826 -0.106 RESID 62 (S): -2.493 0.024 -0.792 0.132 0.385 -0.200 RESID 63 (P): ----- 0.030 ----- -0.005 0.488 ----- RESID 64 (N): ----- 0.076 ----- -0.059 0.431 ----- RESID 65 (K): 0.430 0.109 0.199 -0.771 0.206 -0.263 RESID 66 (L): -1.226 -0.038 -0.160 0.399 -0.219 0.418 RESID 67 (Q): -0.539 0.161 0.639 -0.416 -0.788 -0.519 RESID 68 (A): 0.509 0.052 0.844 0.444 -0.140 0.208 RESID 69 (L): 0.632 0.181 0.056 0.412 0.264 0.092 RESID 70 (N): 0.827 -0.122 -0.351 0.306 -0.343 0.525 RESID 71 (M): -1.287 -0.065 -0.588 0.035 -0.350 0.439 RESID 72 (R): 2.180 0.006 0.225 -0.698 0.062 0.117 RESID 73 (F): 1.939 0.472 0.583 -1.499 0.812 0.425 RESID 74 (A): -1.631 0.037 -0.073 0.287 1.849 0.760 RESID 75 (S): 0.126 -0.584 ----- 0.356 -0.509 0.424 RESID 76 (S): -0.483 0.050 ----- 0.965 -0.139 0.299 RESID 77 (M): -0.561 -0.100 0.599 1.209 2.224 0.627 RESID 78 (A): -1.495 -0.073 -1.258 -0.122 2.503 0.523 RESID 79 (E): -0.919 -0.107 -0.281 0.142 0.392 0.090 RESID 80 (I): -0.934 0.083 1.721 -0.933 0.219 -0.007 RESID 81 (A): 1.279 -0.342 -1.722 0.280 -1.528 0.471 RESID 82 (A): -3.677 0.162 -0.639 -0.768 0.046 -0.024 RESID 83 (S): -2.188 -0.046 0.941 1.454 1.559 -0.582 RESID 84 (E): -2.016 0.291 0.420 -1.066 0.948 0.279 RESID 85 (E): -3.212 -0.145 1.589 1.423 -1.199 0.206 RESID 86 (G): -2.559 ----- 1.150 0.784 ----- -0.038 RESID 87 (G): -2.545 ----- 1.062 0.605 ----- 0.193 RESID 88 (G): -2.303 ----- 0.606 -0.348 ----- -0.346 RESID 89 (S): -0.755 0.172 -0.697 -0.294 1.144 0.155 RESID 90 (L): -3.078 -0.059 1.221 0.913 -0.549 0.125 RESID 91 (S): 0.066 ----- 1.033 -0.862 -0.613 0.543 RESID 92 (T): 3.519 -0.016 -0.349 -0.776 -0.167 -0.032 RESID 93 (K): -1.337 -0.118 ----- 2.041 1.532 0.411 RESID 94 (T): -5.151 -0.166 0.002 0.360 -0.283 0.261 RESID 95 (S): 1.216 0.063 1.068 0.481 -0.062 0.121 RESID 96 (S): 2.439 0.116 ----- 0.549 -0.315 1.029 RESID 97 (I): 0.046 0.042 -0.058 1.330 0.820 0.989 RESID 98 (A): -0.145 -0.130 0.959 1.009 -0.226 0.609 RESID 99 (S): 1.114 0.179 0.605 0.238 0.145 0.754 RESID 100 (A): -0.838 0.272 2.171 0.590 0.396 1.400 RESID 101 (M): 0.456 -0.102 -1.258 0.910 1.647 0.484 RESID 102 (S): 1.438 0.191 -0.562 1.082 -0.692 0.127 RESID 103 (N): -1.996 -0.025 -0.883 0.672 -0.031 -0.361 RESID 104 (A): 0.132 0.192 1.959 -0.212 -0.195 -0.119 RESID 105 (F): -1.526 -0.370 1.338 3.926 -0.292 0.043 RESID 106 (L): 2.775 -0.321 0.626 0.962 -0.562 -0.224 RESID 107 (Q): -2.183 -0.141 -0.824 -0.311 0.730 0.278 RESID 108 (T): -5.202 0.222 0.073 -2.349 1.336 0.024 RESID 109 (T): -0.593 0.268 0.375 0.519 1.500 1.310 RESID 110 (G): -0.875 ----- -0.950 0.334 ----- 0.454 RESID 111 (V): -0.725 0.002 -0.445 0.717 0.445 0.450 RESID 112 (V): 1.466 -1.268 -0.249 2.926 -0.288 0.432 RESID 113 (N): ----- -0.344 ----- -2.243 -1.704 ----- RESID 114 (Q): -3.407 -0.182 -0.391 -0.906 -0.254 -0.170 RESID 115 (P): ----- 0.194 ----- 1.093 0.414 ----- RESID 116 (F): 3.079 -0.412 -1.568 1.051 0.880 -0.023 RESID 117 (I): -0.312 -0.268 1.233 0.675 0.563 -0.604 RESID 118 (N): 0.503 -0.241 -0.868 -0.419 -0.384 1.298 RESID 119 (E): 0.067 -0.044 -0.444 0.083 -0.072 0.631 RESID 120 (I): -1.871 -0.141 0.094 -2.499 -2.297 0.353 RESID 121 (T): -2.011 -0.225 0.262 0.434 0.155 0.593 RESID 122 (Q): 1.893 -0.067 0.282 0.856 0.041 0.415 RESID 123 (L): -0.571 -0.082 -0.690 -0.223 0.948 0.157 RESID 124 (V): -2.204 -0.148 -1.122 0.282 0.211 -0.068 RESID 125 (S): -2.242 -0.115 -0.544 0.956 -0.194 -0.348 RESID 126 (M): -0.019 -0.109 1.066 0.037 0.041 0.249 RESID 127 (F): 0.600 0.177 1.397 -0.358 0.356 0.307 RESID 128 (A): -0.084 -0.027 -1.424 -0.487 0.855 0.728 RESID 129 (Q): -3.775 0.094 -1.060 -0.970 0.911 -0.550 RESID 130 (A): 1.193 -0.101 0.174 0.968 0.620 0.231 RESID 131 (G): -0.696 ----- -0.665 1.216 ----- 0.310 RESID 132 (M): -0.645 0.152 -0.518 -1.604 -0.324 0.307 RESID 133 (N): 4.133 -0.030 0.559 -0.303 -0.670 0.304 RESID 134 (D): 2.740 0.321 0.885 -0.909 0.502 -0.319 RESID 135 (V): 2.799 -0.047 1.384 -0.565 0.178 0.574 RESID 136 (S): 1.640 -0.236 -1.096 0.341 1.793 0.267 DATA CS_STAT_INFO N RMS: 2.100 ppm Count: 124 Average Difference: 0.363 +/- 2.077 ppm DATA CS_STAT_INFO HA RMS: 0.236 ppm Count: 140 Average Difference: 0.002 +/- 0.237 ppm DATA CS_STAT_INFO C RMS: 0.925 ppm Count: 120 Average Difference: -0.169 +/- 0.914 ppm DATA CS_STAT_INFO CA RMS: 0.975 ppm Count: 133 Average Difference: -0.197 +/- 0.958 ppm DATA CS_STAT_INFO CB RMS: 0.890 ppm Count: 123 Average Difference: -0.206 +/- 0.869 ppm DATA CS_STAT_INFO HN RMS: 0.455 ppm Count: 124 Average Difference: -0.198 +/- 0.411 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 3 (G): CA 45.200 45.200 44.341 0.859 RESID 4 (N): N 124.083 124.083 117.166 6.917 RESID 4 (N): HA 4.530 4.530 4.694 -0.164 RESID 4 (N): C 179.449 179.449 175.253 4.196 RESID 4 (N): CA 54.803 54.803 54.111 0.692 RESID 4 (N): CB 41.106 41.106 38.865 2.241 RESID 4 (N): H 7.981 7.981 8.464 -0.483 RESID 6 (H): HA 4.693 4.693 4.716 -0.023 RESID 6 (H): CA 56.115 56.115 56.100 0.015 RESID 6 (H): CB 31.011 31.011 29.022 1.989 RESID 7 (T): N 115.238 115.238 120.191 -4.953 RESID 7 (T): HA 4.318 4.318 4.547 -0.229 RESID 7 (T): C 173.970 173.970 173.494 0.476 RESID 7 (T): CA 62.099 62.099 61.814 0.285 RESID 7 (T): CB 69.779 69.779 69.687 0.092 RESID 7 (T): H 8.120 8.120 7.998 0.122 RESID 8 (T): N 115.713 115.713 121.361 -5.648 RESID 8 (T): HA 4.146 4.146 4.030 0.116 RESID 8 (T): C 172.664 172.664 172.532 0.132 RESID 8 (T): CA 58.349 58.349 59.221 -0.872 RESID 8 (T): CB 69.219 69.219 70.333 -1.114 RESID 8 (T): H 7.977 7.977 7.720 0.257 RESID 9 (P): HA 3.939 3.939 4.158 -0.219 RESID 9 (P): CA 62.965 62.965 64.032 -1.067 RESID 9 (P): CB 30.610 30.610 30.792 -0.182 RESID 10 (W): N 111.487 111.487 114.353 -2.866 RESID 10 (W): HA 4.899 4.899 4.638 0.261 RESID 10 (W): C 175.817 175.817 176.715 -0.898 RESID 10 (W): CA 54.292 54.292 55.240 -0.948 RESID 10 (W): CB 31.219 31.219 28.442 2.777 RESID 10 (W): H 6.681 6.681 7.075 -0.394 RESID 11 (T): N 106.120 106.120 114.617 -8.497 RESID 11 (T): HA 3.905 3.905 4.182 -0.277 RESID 11 (T): C 173.970 173.970 174.437 -0.467 RESID 11 (T): CA 63.937 63.937 64.091 -0.154 RESID 11 (T): CB 69.242 69.242 69.242 0.000 RESID 11 (T): H 7.189 7.189 7.797 -0.608 RESID 12 (N): N 116.403 116.403 114.934 1.469 RESID 12 (N): HA 5.115 5.115 5.071 0.044 RESID 12 (N): C 172.889 172.889 173.269 -0.380 RESID 12 (N): CA 51.276 51.276 51.286 -0.010 RESID 12 (N): CB 40.474 40.474 40.502 -0.028 RESID 12 (N): H 7.282 7.282 7.765 -0.483 RESID 13 (P): HA 4.210 4.210 4.602 -0.392 RESID 13 (P): CA 65.516 65.516 65.152 0.364 RESID 13 (P): CB 32.418 32.418 32.139 0.279 RESID 14 (G): N 108.796 108.796 103.985 4.811 RESID 14 (G): C 175.952 175.952 174.023 1.929 RESID 14 (G): CA 47.073 47.073 44.631 2.442 RESID 14 (G): H 8.363 8.363 8.354 0.009 RESID 15 (L): N 124.473 124.473 120.535 3.938 RESID 15 (L): HA 4.335 4.335 4.551 -0.216 RESID 15 (L): C 178.564 178.564 176.762 1.802 RESID 15 (L): CA 57.402 57.402 56.023 1.379 RESID 15 (L): CB 41.600 41.600 43.006 -1.406 RESID 15 (L): H 7.890 7.890 7.605 0.285 RESID 16 (A): N 121.371 121.371 123.525 -2.154 RESID 16 (A): HA 4.000 4.000 4.242 -0.242 RESID 16 (A): C 179.104 179.104 179.474 -0.370 RESID 16 (A): CA 56.360 56.360 55.669 0.691 RESID 16 (A): CB 19.351 19.351 18.965 0.386 RESID 16 (A): H 8.429 8.429 8.265 0.164 RESID 17 (E): N 117.199 117.199 117.477 -0.278 RESID 17 (E): HA 3.964 3.964 4.078 -0.114 RESID 17 (E): C 177.993 177.993 178.857 -0.864 RESID 17 (E): CA 59.543 59.543 59.365 0.178 RESID 17 (E): CB 29.932 29.932 28.591 1.341 RESID 17 (E): H 8.030 8.030 7.870 0.160 RESID 18 (N): N 118.433 118.433 119.147 -0.714 RESID 18 (N): HA 4.546 4.546 4.506 0.040 RESID 18 (N): C 178.347 178.347 177.150 1.197 RESID 18 (N): CA 56.226 56.226 56.778 -0.552 RESID 18 (N): CB 38.124 38.124 38.329 -0.205 RESID 18 (N): H 8.075 8.075 8.237 -0.162 RESID 19 (F): N 122.078 122.078 123.373 -1.295 RESID 19 (F): HA 3.881 3.881 4.275 -0.394 RESID 19 (F): C 176.837 176.837 177.421 -0.584 RESID 19 (F): CA 62.230 62.230 61.844 0.386 RESID 19 (F): CB 39.450 39.450 39.342 0.108 RESID 19 (F): H 9.623 9.623 8.638 0.985 RESID 20 (M): N 118.264 118.264 117.445 0.819 RESID 20 (M): HA 4.424 4.424 4.244 0.180 RESID 20 (M): C 178.924 178.924 178.933 -0.009 RESID 20 (M): CA 57.480 57.480 57.304 0.176 RESID 20 (M): CB 31.929 31.929 31.194 0.735 RESID 20 (M): H 8.865 8.865 8.532 0.333 RESID 21 (N): N 118.455 118.455 119.427 -0.972 RESID 21 (N): HA 4.542 4.542 4.458 0.084 RESID 21 (N): C 178.249 178.249 177.773 0.476 RESID 21 (N): CA 56.305 56.305 57.096 -0.791 RESID 21 (N): CB 37.916 37.916 38.583 -0.667 RESID 21 (N): H 8.453 8.453 8.712 -0.259 RESID 22 (S): N 116.036 116.036 116.371 -0.335 RESID 22 (S): HA 4.196 4.196 4.197 -0.001 RESID 22 (S): C 178.143 178.143 176.359 1.784 RESID 22 (S): CA 62.256 62.256 61.814 0.442 RESID 22 (S): CB 62.870 62.870 63.079 -0.209 RESID 22 (S): H 7.959 7.959 8.096 -0.137 RESID 23 (F): N 124.987 124.987 124.751 0.236 RESID 23 (F): HA 4.005 4.005 4.067 -0.062 RESID 23 (F): C 175.652 175.652 176.726 -1.074 RESID 23 (F): CA 60.525 60.525 61.227 -0.702 RESID 23 (F): CB 38.899 38.899 38.992 -0.093 RESID 23 (F): H 9.045 9.045 8.372 0.673 RESID 24 (M): N 117.260 117.260 117.075 0.185 RESID 24 (M): HA 4.040 4.040 3.786 0.254 RESID 24 (M): C 179.797 179.797 178.625 1.172 RESID 24 (M): CA 56.047 56.047 58.180 -2.133 RESID 24 (M): CB 30.308 30.308 31.540 -1.232 RESID 24 (M): H 8.302 8.302 8.350 -0.048 RESID 25 (Q): N 120.167 120.167 118.447 1.720 RESID 25 (Q): HA 3.985 3.985 4.164 -0.179 RESID 25 (Q): C 179.870 179.870 178.841 1.029 RESID 25 (Q): CA 59.136 59.136 58.751 0.385 RESID 25 (Q): CB 28.234 28.234 28.252 -0.018 RESID 25 (Q): H 8.038 8.038 8.279 -0.241 RESID 26 (G): N 107.636 107.636 107.925 -0.289 RESID 26 (G): C 176.387 176.387 176.729 -0.342 RESID 26 (G): CA 46.911 46.911 46.231 0.680 RESID 26 (G): H 8.095 8.095 8.198 -0.103 RESID 27 (L): N 122.877 122.877 124.040 -1.163 RESID 27 (L): HA 3.783 3.783 3.951 -0.168 RESID 27 (L): C 178.564 178.564 178.863 -0.299 RESID 27 (L): CA 57.262 57.262 57.146 0.116 RESID 27 (L): CB 42.076 42.076 40.964 1.112 RESID 27 (L): H 8.369 8.369 8.232 0.137 RESID 28 (S): N 109.474 109.474 114.336 -4.862 RESID 28 (S): HA 4.138 4.138 4.320 -0.182 RESID 28 (S): C 174.421 174.421 175.293 -0.872 RESID 28 (S): CA 61.153 61.153 60.558 0.595 RESID 28 (S): CB 63.320 63.320 62.758 0.562 RESID 28 (S): H 7.527 7.527 8.429 -0.902 RESID 29 (S): N 114.550 114.550 115.747 -1.197 RESID 29 (S): HA 4.734 4.734 4.578 0.156 RESID 29 (S): C 173.970 173.970 173.513 0.457 RESID 29 (S): CA 57.927 57.927 58.579 -0.652 RESID 29 (S): CB 64.500 64.500 63.965 0.535 RESID 29 (S): H 7.449 7.449 7.833 -0.384 RESID 30 (M): N 122.420 122.420 122.066 0.354 RESID 30 (M): HA 4.952 4.952 4.915 0.037 RESID 30 (M): C 174.195 174.195 174.016 0.179 RESID 30 (M): CA 53.638 53.638 51.135 2.503 RESID 30 (M): CB 32.305 32.305 31.912 0.393 RESID 30 (M): H 7.674 7.674 7.600 0.074 RESID 31 (P): HA 4.669 4.669 4.543 0.126 RESID 31 (P): CA 62.880 62.880 63.327 -0.447 RESID 31 (P): CB 32.742 32.742 32.726 0.016 RESID 32 (G): N 106.222 106.222 108.242 -2.020 RESID 32 (G): C 172.454 172.454 173.265 -0.811 RESID 32 (G): CA 45.608 45.608 44.687 0.921 RESID 32 (G): H 8.415 8.415 8.510 -0.095 RESID 33 (F): N 116.404 116.404 118.004 -1.600 RESID 33 (F): HA 5.167 5.167 4.798 0.368 RESID 33 (F): C 176.387 176.387 174.565 1.822 RESID 33 (F): CA 56.750 56.750 57.529 -0.779 RESID 33 (F): CB 42.080 42.080 41.064 1.016 RESID 33 (F): H 7.871 7.871 7.402 0.469 RESID 34 (T): N 113.684 113.684 112.848 0.836 RESID 34 (T): HA 4.545 4.545 4.525 0.020 RESID 34 (T): C 175.066 175.066 174.295 0.771 RESID 34 (T): CA 60.339 60.339 60.553 -0.214 RESID 34 (T): CB 70.381 70.381 70.519 -0.138 RESID 34 (T): H 8.899 8.899 8.090 0.809 RESID 35 (A): N 122.927 122.927 124.372 -1.445 RESID 35 (A): HA 4.092 4.092 4.151 -0.059 RESID 35 (A): C 180.755 180.755 179.456 1.299 RESID 35 (A): CA 55.827 55.827 55.503 0.324 RESID 35 (A): CB 18.098 18.098 18.838 -0.740 RESID 35 (A): H 8.864 8.864 8.715 0.149 RESID 36 (S): N 112.708 112.708 114.216 -1.508 RESID 36 (S): HA 4.276 4.276 4.019 0.257 RESID 36 (S): C 177.033 177.033 176.744 0.289 RESID 36 (S): CA 61.403 61.403 61.618 -0.215 RESID 36 (S): CB 62.371 62.371 62.836 -0.465 RESID 36 (S): H 8.389 8.389 8.051 0.338 RESID 37 (Q): N 121.595 121.595 121.160 0.435 RESID 37 (Q): HA 4.272 4.272 4.172 0.100 RESID 37 (Q): C 179.149 179.149 178.423 0.726 RESID 37 (Q): CA 58.638 58.638 58.861 -0.223 RESID 37 (Q): CB 29.123 29.123 28.416 0.707 RESID 37 (Q): H 7.621 7.621 7.641 -0.020 RESID 38 (L): N 119.852 119.852 120.534 -0.682 RESID 38 (L): HA 3.838 3.838 3.923 -0.085 RESID 38 (L): C 179.675 179.675 178.767 0.908 RESID 38 (L): CA 57.929 57.929 58.657 -0.728 RESID 38 (L): CB 40.918 40.918 41.564 -0.646 RESID 38 (L): H 8.341 8.341 8.261 0.080 RESID 39 (D): N 122.065 122.065 121.007 1.058 RESID 39 (D): HA 4.439 4.439 4.275 0.164 RESID 39 (D): C 179.224 179.224 178.309 0.915 RESID 39 (D): CA 57.710 57.710 58.404 -0.695 RESID 39 (D): CB 40.245 40.245 40.860 -0.615 RESID 39 (D): H 7.955 7.955 8.130 -0.175 RESID 40 (D): N 121.957 121.957 120.236 1.721 RESID 40 (D): HA 4.483 4.483 4.393 0.090 RESID 40 (D): C 179.600 179.600 178.585 1.015 RESID 40 (D): CA 57.745 57.745 57.765 -0.020 RESID 40 (D): CB 40.190 40.190 40.866 -0.676 RESID 40 (D): H 8.022 8.022 7.666 0.356 RESID 41 (M): N 121.160 121.160 119.323 1.837 RESID 41 (M): HA 4.204 4.204 4.122 0.082 RESID 41 (M): C 177.693 177.693 178.081 -0.388 RESID 41 (M): CA 57.634 57.634 58.925 -1.291 RESID 41 (M): CB 31.422 31.422 32.789 -1.367 RESID 41 (M): H 8.668 8.668 7.900 0.768 RESID 42 (S): N 116.421 116.421 115.185 1.236 RESID 42 (S): HA 4.304 4.304 4.180 0.124 RESID 42 (S): C 177.483 177.483 176.667 0.816 RESID 42 (S): CA 62.075 62.075 62.092 -0.017 RESID 42 (S): CB 62.765 62.765 63.231 -0.466 RESID 42 (S): H 8.375 8.375 8.541 -0.166 RESID 43 (T): N 118.797 118.797 119.360 -0.563 RESID 43 (T): HA 4.042 4.042 3.981 0.061 RESID 43 (T): C 177.258 177.258 176.827 0.431 RESID 43 (T): CA 66.584 66.584 66.866 -0.282 RESID 43 (T): CB 68.490 68.490 68.783 -0.293 RESID 43 (T): H 7.928 7.928 7.820 0.108 RESID 44 (I): N 122.960 122.960 121.320 1.640 RESID 44 (I): HA 3.930 3.930 3.901 0.029 RESID 44 (I): C 178.564 178.564 178.120 0.444 RESID 44 (I): CA 64.483 64.483 62.211 2.272 RESID 44 (I): CB 38.015 38.015 36.387 1.628 RESID 44 (I): H 7.863 7.863 8.234 -0.371 RESID 45 (A): N 124.792 124.792 122.650 2.142 RESID 45 (A): HA 4.122 4.122 4.044 0.078 RESID 45 (A): C 179.404 179.404 179.825 -0.421 RESID 45 (A): CA 56.009 56.009 55.212 0.797 RESID 45 (A): CB 18.908 18.908 18.449 0.459 RESID 45 (A): H 8.853 8.853 8.344 0.509 RESID 46 (Q): N 116.307 116.307 117.633 -1.326 RESID 46 (Q): HA 4.068 4.068 4.079 -0.011 RESID 46 (Q): C 179.014 179.014 178.611 0.403 RESID 46 (Q): CA 58.903 58.903 58.302 0.601 RESID 46 (Q): CB 28.250 28.250 27.892 0.358 RESID 46 (Q): H 8.238 8.238 8.182 0.056 RESID 47 (S): N 115.959 115.959 116.250 -0.291 RESID 47 (S): HA 4.261 4.261 4.071 0.190 RESID 47 (S): C 177.483 177.483 176.338 1.145 RESID 47 (S): CA 61.526 61.526 61.736 -0.210 RESID 47 (S): CB 62.842 62.842 62.732 0.110 RESID 47 (S): H 8.223 8.223 7.415 0.808 RESID 48 (M): N 121.963 121.963 122.449 -0.486 RESID 48 (M): HA 4.110 4.110 3.998 0.112 RESID 48 (M): C 177.798 177.798 177.418 0.380 RESID 48 (M): CA 57.531 57.531 58.020 -0.489 RESID 48 (M): CB 31.169 31.169 32.006 -0.837 RESID 48 (M): H 8.245 8.245 7.628 0.617 RESID 49 (V): N 119.045 119.045 119.586 -0.541 RESID 49 (V): HA 3.300 3.300 3.472 -0.172 RESID 49 (V): C 177.910 177.910 178.255 -0.345 RESID 49 (V): CA 67.811 67.811 66.624 1.187 RESID 49 (V): CB 31.370 31.370 31.246 0.124 RESID 49 (V): H 7.809 7.809 8.040 -0.231 RESID 50 (Q): N 118.357 118.357 117.839 0.518 RESID 50 (Q): HA 4.091 4.091 4.061 0.030 RESID 50 (Q): C 179.449 179.449 178.758 0.691 RESID 50 (Q): CA 59.056 59.056 58.570 0.486 RESID 50 (Q): CB 28.020 28.020 27.837 0.183 RESID 50 (Q): H 8.225 8.225 8.527 -0.302 RESID 51 (S): N 117.253 117.253 115.862 1.391 RESID 51 (S): HA 4.235 4.235 4.254 -0.019 RESID 51 (S): C 176.374 176.374 176.386 -0.012 RESID 51 (S): CA 62.752 62.752 61.785 0.967 RESID 51 (S): CB 62.963 62.963 62.890 0.073 RESID 51 (S): H 8.328 8.328 7.423 0.905 RESID 52 (I): N 123.114 123.114 122.869 0.245 RESID 52 (I): HA 3.599 3.599 3.596 0.003 RESID 52 (I): C 178.684 178.684 177.282 1.402 RESID 52 (I): CA 64.736 64.736 65.309 -0.573 RESID 52 (I): CB 37.838 37.838 37.424 0.414 RESID 52 (I): H 8.147 8.147 7.791 0.356 RESID 53 (Q): N 120.011 120.011 119.027 0.984 RESID 53 (Q): HA 3.946 3.946 3.989 -0.043 RESID 53 (Q): C 179.014 179.014 178.965 0.049 RESID 53 (Q): CA 59.501 59.501 58.691 0.810 RESID 53 (Q): CB 27.901 27.901 27.811 0.090 RESID 53 (Q): H 8.583 8.583 8.456 0.127 RESID 54 (S): N 115.479 115.479 116.281 -0.802 RESID 54 (S): HA 4.302 4.302 4.242 0.060 RESID 54 (S): C 176.822 176.822 176.616 0.206 RESID 54 (S): CA 61.492 61.492 61.274 0.218 RESID 54 (S): CB 62.880 62.880 62.641 0.239 RESID 54 (S): H 8.271 8.271 7.558 0.713 RESID 55 (L): N 121.519 121.519 122.068 -0.549 RESID 55 (L): HA 4.068 4.068 3.971 0.097 RESID 55 (L): C 179.434 179.434 178.759 0.675 RESID 55 (L): CA 57.793 57.793 58.213 -0.420 RESID 55 (L): CB 42.245 42.245 41.511 0.734 RESID 55 (L): H 7.974 7.974 8.164 -0.190 RESID 56 (A): N 121.040 121.040 118.661 2.379 RESID 56 (A): HA 4.228 4.228 4.247 -0.019 RESID 56 (A): C 180.530 180.530 178.082 2.448 RESID 56 (A): CA 54.331 54.331 53.850 0.481 RESID 56 (A): CB 18.075 18.075 18.771 -0.696 RESID 56 (A): H 8.032 8.032 8.227 -0.195 RESID 57 (A): N 121.325 121.325 120.126 1.199 RESID 57 (A): HA 4.219 4.219 4.320 -0.101 RESID 57 (A): C 179.344 179.344 179.191 0.153 RESID 57 (A): CA 54.446 54.446 53.792 0.654 RESID 57 (A): CB 18.470 18.470 19.466 -0.996 RESID 57 (A): H 8.030 8.030 7.497 0.533 RESID 58 (Q): N 114.257 114.257 116.565 -2.308 RESID 58 (Q): HA 4.356 4.356 4.311 0.045 RESID 58 (Q): C 176.612 176.612 176.592 0.020 RESID 58 (Q): CA 55.957 55.957 56.006 -0.049 RESID 58 (Q): CB 29.767 29.767 29.505 0.262 RESID 58 (Q): H 7.751 7.751 8.386 -0.635 RESID 59 (G): N 108.304 108.304 107.192 1.112 RESID 59 (G): C 174.856 174.856 174.575 0.281 RESID 59 (G): CA 46.197 46.197 45.742 0.455 RESID 59 (G): H 7.910 7.910 7.922 -0.012 RESID 60 (R): N 118.258 118.258 119.060 -0.802 RESID 60 (R): HA 4.553 4.553 4.706 -0.153 RESID 60 (R): C 175.847 175.847 176.596 -0.749 RESID 60 (R): CA 55.658 55.658 54.166 1.492 RESID 60 (R): CB 31.714 31.714 30.555 1.159 RESID 60 (R): H 8.108 8.108 8.098 0.010 RESID 61 (T): N 115.924 115.924 117.611 -1.687 RESID 61 (T): HA 4.785 4.785 4.083 0.702 RESID 61 (T): C 173.654 173.654 174.489 -0.835 RESID 61 (T): CA 63.140 63.140 65.444 -2.304 RESID 61 (T): CB 68.602 68.602 68.647 -0.045 RESID 61 (T): H 7.970 7.970 8.413 -0.443 RESID 62 (S): N 119.666 119.666 115.512 4.154 RESID 62 (S): HA 4.902 4.902 4.231 0.671 RESID 62 (S): C 173.207 173.207 173.835 -0.628 RESID 62 (S): CA 56.193 56.193 59.206 -3.013 RESID 62 (S): CB 63.781 63.781 61.825 1.956 RESID 62 (S): H 7.788 7.788 7.998 -0.210 RESID 63 (P): HA 4.313 4.313 4.425 -0.112 RESID 63 (P): CA 65.746 65.746 64.809 0.937 RESID 63 (P): CB 32.147 32.147 31.932 0.215 RESID 64 (N): HA 4.550 4.550 4.553 -0.003 RESID 64 (N): CA 56.202 56.202 56.363 -0.161 RESID 64 (N): CB 38.000 38.000 38.384 -0.384 RESID 65 (K): N 120.530 120.530 120.791 -0.261 RESID 65 (K): HA 4.197 4.197 4.103 0.094 RESID 65 (K): C 178.999 178.999 178.979 0.020 RESID 65 (K): CA 58.250 58.250 58.974 -0.724 RESID 65 (K): CB 32.498 32.498 32.132 0.366 RESID 65 (K): H 7.770 7.770 7.462 0.308 RESID 66 (L): N 118.804 118.804 119.436 -0.632 RESID 66 (L): HA 4.070 4.070 4.212 -0.142 RESID 66 (L): C 178.928 178.928 178.997 -0.069 RESID 66 (L): CA 57.928 57.928 58.193 -0.265 RESID 66 (L): CB 41.329 41.329 41.375 -0.046 RESID 66 (L): H 7.932 7.932 7.797 0.135 RESID 67 (Q): N 119.307 119.307 119.386 -0.079 RESID 67 (Q): HA 4.224 4.224 4.198 0.026 RESID 67 (Q): C 178.789 178.789 178.289 0.500 RESID 67 (Q): CA 58.862 58.862 58.529 0.333 RESID 67 (Q): CB 28.052 28.052 27.608 0.444 RESID 67 (Q): H 8.160 8.160 8.593 -0.433 RESID 68 (A): N 122.124 122.124 122.397 -0.273 RESID 68 (A): HA 4.190 4.190 4.192 -0.002 RESID 68 (A): C 180.320 180.320 179.470 0.850 RESID 68 (A): CA 55.282 55.282 54.547 0.735 RESID 68 (A): CB 18.251 18.251 18.668 -0.417 RESID 68 (A): H 7.844 7.844 7.502 0.342 RESID 69 (L): N 119.481 119.481 119.203 0.278 RESID 69 (L): HA 3.912 3.912 3.755 0.157 RESID 69 (L): C 178.864 178.864 178.873 -0.009 RESID 69 (L): CA 57.904 57.904 57.789 0.115 RESID 69 (L): CB 41.052 41.052 41.103 -0.051 RESID 69 (L): H 7.819 7.819 8.660 -0.841 RESID 70 (N): N 119.633 119.633 117.102 2.531 RESID 70 (N): HA 4.553 4.553 4.571 -0.018 RESID 70 (N): C 177.483 177.483 177.328 0.155 RESID 70 (N): CA 57.125 57.125 56.728 0.397 RESID 70 (N): CB 38.392 38.392 38.807 -0.415 RESID 70 (N): H 8.265 8.265 8.344 -0.079 RESID 71 (M): N 118.024 118.024 119.004 -0.980 RESID 71 (M): HA 4.201 4.201 4.364 -0.163 RESID 71 (M): C 178.279 178.279 178.368 -0.089 RESID 71 (M): CA 59.445 59.445 59.302 0.143 RESID 71 (M): CB 32.313 32.313 32.895 -0.582 RESID 71 (M): H 8.098 8.098 7.607 0.491 RESID 72 (R): N 121.985 121.985 119.879 2.106 RESID 72 (R): HA 3.981 3.981 4.199 -0.218 RESID 72 (R): C 179.059 179.059 179.081 -0.022 RESID 72 (R): CA 59.058 59.058 57.569 1.489 RESID 72 (R): CB 30.120 30.120 29.232 0.888 RESID 72 (R): H 8.292 8.292 8.153 0.139 RESID 73 (F): N 122.085 122.085 122.066 0.019 RESID 73 (F): HA 4.529 4.529 4.286 0.243 RESID 73 (F): C 177.258 177.258 176.916 0.342 RESID 73 (F): CA 59.248 59.248 60.691 -1.443 RESID 73 (F): CB 39.527 39.527 38.795 0.732 RESID 73 (F): H 8.703 8.703 8.783 -0.080 RESID 74 (A): N 119.273 119.273 120.841 -1.568 RESID 74 (A): HA 3.764 3.764 3.794 -0.030 RESID 74 (A): C 179.374 179.374 179.363 0.011 RESID 74 (A): CA 55.324 55.324 55.062 0.262 RESID 74 (A): CB 20.509 20.509 18.529 1.980 RESID 74 (A): H 8.598 8.598 7.701 0.897 RESID 75 (S): N 113.611 113.611 113.784 -0.173 RESID 75 (S): HA 3.636 3.636 4.171 -0.535 RESID 75 (S): CA 61.936 61.936 61.353 0.583 RESID 75 (S): CB 61.869 61.869 62.562 -0.693 RESID 75 (S): H 8.780 8.780 7.978 0.802 RESID 76 (S): N 119.013 119.013 119.029 -0.016 RESID 76 (S): HA 4.310 4.310 4.160 0.150 RESID 76 (S): CA 62.536 62.536 61.522 1.014 RESID 76 (S): CB 62.943 62.943 62.800 0.143 RESID 76 (S): H 8.210 8.210 8.212 -0.002 RESID 77 (M): N 120.105 120.105 121.606 -1.501 RESID 77 (M): HA 4.027 4.027 4.142 -0.115 RESID 77 (M): C 178.354 178.354 178.069 0.285 RESID 77 (M): CA 59.954 59.954 58.958 0.996 RESID 77 (M): CB 34.616 34.616 32.225 2.391 RESID 77 (M): H 8.005 8.005 7.540 0.465 RESID 78 (A): N 121.530 121.530 122.739 -1.209 RESID 78 (A): HA 3.933 3.933 4.067 -0.135 RESID 78 (A): C 178.354 178.354 179.785 -1.431 RESID 78 (A): CA 55.427 55.427 55.509 -0.082 RESID 78 (A): CB 20.344 20.344 17.874 2.470 RESID 78 (A): H 8.550 8.550 8.087 0.463 RESID 79 (E): N 117.137 117.137 118.487 -1.350 RESID 79 (E): HA 3.919 3.919 4.038 -0.119 RESID 79 (E): C 178.894 178.894 179.194 -0.300 RESID 79 (E): CA 59.445 59.445 59.422 0.023 RESID 79 (E): CB 29.895 29.895 29.323 0.573 RESID 79 (E): H 7.737 7.737 7.965 -0.228 RESID 80 (I): N 118.063 118.063 119.486 -1.423 RESID 80 (I): HA 3.932 3.932 3.764 0.168 RESID 80 (I): C 179.014 179.014 177.672 1.342 RESID 80 (I): CA 63.727 63.727 64.740 -1.013 RESID 80 (I): CB 38.208 38.208 38.003 0.205 RESID 80 (I): H 7.239 7.239 7.296 -0.057 RESID 81 (A): N 121.494 121.494 120.804 0.690 RESID 81 (A): HA 3.961 3.961 4.073 -0.112 RESID 81 (A): C 177.258 177.258 179.062 -1.804 RESID 81 (A): CA 54.668 54.668 54.395 0.273 RESID 81 (A): CB 17.887 17.887 18.887 -1.000 RESID 81 (A): H 8.495 8.495 8.269 0.226 RESID 82 (A): N 116.416 116.416 118.520 -2.104 RESID 82 (A): HA 4.316 4.316 4.157 0.159 RESID 82 (A): C 177.693 177.693 177.993 -0.300 RESID 82 (A): CA 52.630 52.630 53.698 -1.068 RESID 82 (A): CB 19.224 19.224 19.020 0.204 RESID 82 (A): H 8.034 8.034 7.777 0.257 RESID 83 (S): N 112.672 112.672 114.368 -1.696 RESID 83 (S): HA 4.299 4.299 4.544 -0.245 RESID 83 (S): C 174.856 174.856 173.632 1.224 RESID 83 (S): CA 59.329 59.329 57.058 2.271 RESID 83 (S): CB 63.943 63.943 61.719 2.224 RESID 83 (S): H 7.437 7.437 7.757 -0.320 RESID 84 (E): N 122.890 122.890 122.641 0.249 RESID 84 (E): HA 4.420 4.420 4.420 0.000 RESID 84 (E): C 176.597 176.597 175.564 1.033 RESID 84 (E): CA 56.586 56.586 55.971 0.614 RESID 84 (E): CB 30.648 30.648 30.468 0.180 RESID 84 (E): H 8.245 8.245 7.767 0.478 RESID 85 (E): N 122.062 122.062 124.474 -2.412 RESID 85 (E): HA 4.285 4.285 4.336 -0.051 RESID 85 (E): C 177.258 177.258 177.175 0.083 RESID 85 (E): CA 57.128 57.128 55.932 1.196 RESID 85 (E): CB 30.121 30.121 30.610 -0.489 RESID 85 (E): H 8.477 8.477 8.688 -0.211 RESID 86 (G): N 110.431 110.431 108.338 2.093 RESID 86 (G): C 174.856 174.856 174.432 0.424 RESID 86 (G): CA 45.654 45.654 45.358 0.297 RESID 86 (G): H 8.563 8.563 8.304 0.259 RESID 87 (G): N 108.508 108.508 110.198 -1.690 RESID 87 (G): C 174.436 174.436 174.090 0.346 RESID 87 (G): CA 45.396 45.396 44.660 0.736 RESID 87 (G): H 8.274 8.274 7.937 0.337 RESID 88 (G): N 107.821 107.821 111.194 -3.373 RESID 88 (G): C 173.325 173.325 173.036 0.289 RESID 88 (G): CA 44.814 44.814 44.383 0.431 RESID 88 (G): H 8.105 8.105 8.279 -0.174 RESID 89 (S): N 115.747 115.747 118.788 -3.041 RESID 89 (S): HA 4.582 4.582 4.473 0.109 RESID 89 (S): C 175.066 175.066 173.281 1.785 RESID 89 (S): CA 57.256 57.256 58.223 -0.967 RESID 89 (S): CB 65.130 65.130 65.159 -0.030 RESID 89 (S): H 8.476 8.476 8.188 0.288 RESID 90 (L): N 124.735 124.735 126.186 -1.451 RESID 90 (L): HA 4.106 4.106 4.248 -0.142 RESID 90 (L): C 179.434 179.434 177.867 1.567 RESID 90 (L): CA 58.434 58.434 56.654 1.780 RESID 90 (L): CB 41.377 41.377 42.381 -1.004 RESID 90 (L): H 8.860 8.860 8.674 0.186 RESID 91 (S): N 113.851 113.851 115.237 -1.386 RESID 91 (S): C 177.325 177.325 176.630 0.695 RESID 91 (S): CA 61.261 61.261 62.050 -0.789 RESID 91 (S): CB 62.010 62.010 62.493 -0.483 RESID 91 (S): H 8.537 8.537 8.403 0.134 RESID 92 (T): N 120.889 120.889 117.530 3.359 RESID 92 (T): HA 3.993 3.993 4.164 -0.171 RESID 92 (T): C 176.162 176.162 176.461 -0.299 RESID 92 (T): CA 66.467 66.467 65.392 1.075 RESID 92 (T): CB 68.285 68.285 68.480 -0.195 RESID 92 (T): H 7.795 7.795 8.147 -0.352 RESID 93 (K): N 120.210 120.210 122.391 -2.181 RESID 93 (K): HA 3.798 3.798 3.867 -0.069 RESID 93 (K): CA 61.044 61.044 60.083 0.961 RESID 93 (K): CB 33.470 33.470 32.031 1.439 RESID 93 (K): H 8.098 8.098 7.649 0.449 RESID 94 (T): N 111.485 111.485 112.488 -1.003 RESID 94 (T): HA 3.936 3.936 4.070 -0.134 RESID 94 (T): C 177.033 177.033 177.034 -0.001 RESID 94 (T): CA 66.974 66.974 66.112 0.862 RESID 94 (T): CB 68.013 68.013 68.462 -0.449 RESID 94 (T): H 8.891 8.891 7.857 1.034 RESID 95 (S): N 118.938 118.938 118.448 0.490 RESID 95 (S): HA 4.394 4.394 4.221 0.173 RESID 95 (S): C 177.828 177.828 176.988 0.840 RESID 95 (S): CA 61.990 61.990 61.430 0.560 RESID 95 (S): CB 62.580 62.580 62.985 -0.405 RESID 95 (S): H 8.118 8.118 7.827 0.291 RESID 96 (S): N 121.520 121.520 119.253 2.267 RESID 96 (S): HA 4.457 4.457 4.317 0.140 RESID 96 (S): CA 62.695 62.695 62.431 0.264 RESID 96 (S): CB 62.796 62.796 63.335 -0.539 RESID 96 (S): H 8.603 8.603 7.774 0.829 RESID 97 (I): N 122.420 122.420 122.434 -0.014 RESID 97 (I): HA 3.792 3.792 3.801 -0.009 RESID 97 (I): C 177.693 177.693 177.841 -0.148 RESID 97 (I): CA 66.722 66.722 65.659 1.063 RESID 97 (I): CB 38.645 38.645 37.804 0.841 RESID 97 (I): H 8.516 8.516 8.059 0.457 RESID 98 (A): N 122.031 122.031 122.652 -0.621 RESID 98 (A): HA 4.063 4.063 4.064 -0.001 RESID 98 (A): C 180.740 180.740 179.642 1.098 RESID 98 (A): CA 56.158 56.158 55.558 0.600 RESID 98 (A): CB 18.347 18.347 18.348 -0.001 RESID 98 (A): H 8.437 8.437 7.890 0.547 RESID 99 (S): N 115.676 115.676 114.600 1.076 RESID 99 (S): HA 4.369 4.369 4.188 0.181 RESID 99 (S): C 177.168 177.168 176.695 0.473 RESID 99 (S): CA 61.959 61.959 61.692 0.267 RESID 99 (S): CB 63.160 63.160 63.103 0.057 RESID 99 (S): H 8.611 8.611 8.125 0.486 RESID 100 (A): N 124.275 124.275 125.668 -1.393 RESID 100 (A): HA 4.243 4.243 3.993 0.250 RESID 100 (A): C 181.851 181.851 179.830 2.021 RESID 100 (A): CA 55.321 55.321 54.990 0.331 RESID 100 (A): CB 18.479 18.479 18.278 0.201 RESID 100 (A): H 8.973 8.973 7.883 1.090 RESID 101 (M): N 118.986 118.986 117.995 0.991 RESID 101 (M): HA 4.063 4.063 3.912 0.151 RESID 101 (M): C 177.483 177.483 178.528 -1.045 RESID 101 (M): CA 60.999 60.999 59.747 1.252 RESID 101 (M): CB 34.583 34.583 32.769 1.814 RESID 101 (M): H 9.072 9.072 8.754 0.318 RESID 102 (S): N 116.650 116.650 115.632 1.018 RESID 102 (S): HA 4.370 4.370 4.176 0.194 RESID 102 (S): C 176.357 176.357 176.788 -0.431 RESID 102 (S): CA 63.278 63.278 62.304 0.974 RESID 102 (S): CB 62.523 62.523 63.217 -0.694 RESID 102 (S): H 8.673 8.673 8.672 0.001 RESID 103 (N): N 118.060 118.060 120.249 -2.189 RESID 103 (N): HA 4.477 4.477 4.510 -0.033 RESID 103 (N): C 176.603 176.603 177.422 -0.819 RESID 103 (N): CA 56.564 56.564 55.904 0.660 RESID 103 (N): CB 38.362 38.362 38.352 0.010 RESID 103 (N): H 8.098 8.098 8.489 -0.391 RESID 104 (A): N 122.235 122.235 122.017 0.218 RESID 104 (A): HA 4.255 4.255 4.010 0.245 RESID 104 (A): C 181.701 181.701 179.730 1.971 RESID 104 (A): CA 54.815 54.815 54.818 -0.003 RESID 104 (A): CB 18.177 18.177 18.078 0.099 RESID 104 (A): H 7.919 7.919 7.883 0.036 RESID 105 (F): N 119.159 119.159 120.799 -1.640 RESID 105 (F): HA 4.401 4.401 4.736 -0.335 RESID 105 (F): C 179.224 179.224 177.510 1.714 RESID 105 (F): CA 63.744 63.744 60.152 3.592 RESID 105 (F): CB 39.417 39.417 40.017 -0.600 RESID 105 (F): H 8.615 8.615 8.811 -0.196 RESID 106 (L): N 121.765 121.765 119.366 2.399 RESID 106 (L): HA 3.741 3.741 4.101 -0.360 RESID 106 (L): C 179.074 179.074 177.929 1.145 RESID 106 (L): CA 59.086 59.086 57.524 1.562 RESID 106 (L): CB 41.265 41.265 41.794 -0.529 RESID 106 (L): H 8.259 8.259 8.214 0.045 RESID 107 (Q): N 114.755 114.755 116.044 -1.289 RESID 107 (Q): HA 4.189 4.189 4.359 -0.170 RESID 107 (Q): C 176.822 176.822 176.951 -0.129 RESID 107 (Q): CA 57.461 57.461 57.197 0.264 RESID 107 (Q): CB 29.393 29.393 28.481 0.912 RESID 107 (Q): H 8.176 8.176 7.796 0.380 RESID 108 (T): N 108.074 108.074 111.941 -3.867 RESID 108 (T): HA 4.517 4.517 4.372 0.145 RESID 108 (T): C 175.952 175.952 175.651 0.301 RESID 108 (T): CA 62.526 62.526 63.854 -1.328 RESID 108 (T): CB 70.320 70.320 69.740 0.580 RESID 108 (T): H 7.740 7.740 7.534 0.206 RESID 109 (T): N 113.029 113.029 111.422 1.607 RESID 109 (T): HA 4.620 4.620 4.389 0.231 RESID 109 (T): C 176.162 176.162 175.846 0.316 RESID 109 (T): CA 62.255 62.255 61.764 0.491 RESID 109 (T): CB 70.768 70.768 70.424 0.344 RESID 109 (T): H 8.869 8.869 7.849 1.020 RESID 110 (G): N 109.433 109.433 109.700 -0.267 RESID 110 (G): C 172.889 172.889 173.776 -0.887 RESID 110 (G): CA 45.555 45.555 45.139 0.416 RESID 110 (G): H 8.298 8.298 7.575 0.723 RESID 111 (V): N 119.167 119.167 119.936 -0.769 RESID 111 (V): HA 4.266 4.266 4.477 -0.211 RESID 111 (V): C 174.421 174.421 175.421 -1.000 RESID 111 (V): CA 60.783 60.783 60.427 0.356 RESID 111 (V): CB 35.394 35.394 35.338 0.056 RESID 111 (V): H 7.786 7.786 7.696 0.090 RESID 112 (V): N 124.920 124.920 122.471 2.449 RESID 112 (V): HA 3.251 3.251 4.354 -1.103 RESID 112 (V): C 174.646 174.646 175.444 -0.798 RESID 112 (V): CA 64.409 64.409 61.609 2.800 RESID 112 (V): CB 32.626 32.626 32.874 -0.248 RESID 112 (V): H 8.721 8.721 8.425 0.296 RESID 113 (N): HA 4.505 4.505 4.832 -0.327 RESID 113 (N): CA 50.080 50.080 51.693 -1.613 RESID 113 (N): CB 36.910 36.910 39.018 -2.108 RESID 114 (Q): N 123.939 123.939 128.032 -4.093 RESID 114 (Q): HA 3.944 3.944 4.474 -0.530 RESID 114 (Q): C 174.811 174.811 174.872 -0.061 RESID 114 (Q): CA 59.348 59.348 59.266 0.082 RESID 114 (Q): CB 26.505 26.505 27.131 -0.626 RESID 114 (Q): H 8.368 8.368 8.754 -0.386 RESID 115 (P): HA 4.243 4.243 4.052 0.191 RESID 115 (P): CA 66.602 66.602 66.138 0.464 RESID 115 (P): CB 31.215 31.215 31.124 0.091 RESID 116 (F): N 117.612 117.612 114.629 2.983 RESID 116 (F): HA 4.209 4.209 4.281 -0.072 RESID 116 (F): C 176.597 176.597 178.356 -1.759 RESID 116 (F): CA 61.261 61.261 62.061 -0.800 RESID 116 (F): CB 39.506 39.506 38.516 0.990 RESID 116 (F): H 7.249 7.249 7.644 -0.395 RESID 117 (I): N 119.233 119.233 120.498 -1.265 RESID 117 (I): HA 3.537 3.537 3.723 -0.186 RESID 117 (I): C 178.789 178.789 177.953 0.836 RESID 117 (I): CA 65.677 65.677 65.033 0.644 RESID 117 (I): CB 38.125 38.125 37.537 0.588 RESID 117 (I): H 7.652 7.652 7.512 0.140 RESID 118 (N): N 119.875 119.875 119.269 0.606 RESID 118 (N): HA 4.304 4.304 4.526 -0.222 RESID 118 (N): C 177.033 177.033 178.633 -1.600 RESID 118 (N): CA 55.716 55.716 55.949 -0.233 RESID 118 (N): CB 37.423 37.423 37.800 -0.377 RESID 118 (N): H 8.975 8.975 8.415 0.560 RESID 119 (E): N 121.029 121.029 121.435 -0.406 RESID 119 (E): HA 4.026 4.026 4.022 0.004 RESID 119 (E): C 178.564 178.564 178.950 -0.386 RESID 119 (E): CA 59.426 59.426 59.362 0.064 RESID 119 (E): CB 29.646 29.646 29.675 -0.029 RESID 119 (E): H 8.120 8.120 7.720 0.400 RESID 120 (I): N 117.654 117.654 119.647 -1.993 RESID 120 (I): HA 3.734 3.734 3.871 -0.137 RESID 120 (I): C 178.279 178.279 178.334 -0.055 RESID 120 (I): CA 62.756 62.756 65.315 -2.559 RESID 120 (I): CB 35.645 35.645 38.004 -2.359 RESID 120 (I): H 8.077 8.077 8.385 -0.308 RESID 121 (T): N 112.585 112.585 114.583 -1.998 RESID 121 (T): HA 3.753 3.753 3.990 -0.237 RESID 121 (T): C 177.258 177.258 176.975 0.283 RESID 121 (T): CA 67.090 67.090 66.690 0.400 RESID 121 (T): CB 68.254 68.254 68.293 -0.039 RESID 121 (T): H 8.640 8.640 8.261 0.379 RESID 122 (Q): N 123.063 123.063 121.221 1.842 RESID 122 (Q): HA 4.091 4.091 4.173 -0.082 RESID 122 (Q): C 179.014 179.014 178.506 0.508 RESID 122 (Q): CA 59.192 59.192 58.421 0.771 RESID 122 (Q): CB 28.020 28.020 28.113 -0.093 RESID 122 (Q): H 8.111 8.111 7.890 0.221 RESID 123 (L): N 120.494 120.494 121.822 -1.328 RESID 123 (L): HA 3.841 3.841 4.078 -0.237 RESID 123 (L): C 178.354 178.354 178.968 -0.614 RESID 123 (L): CA 58.005 58.005 57.908 0.097 RESID 123 (L): CB 42.580 42.580 41.818 0.762 RESID 123 (L): H 8.131 8.131 7.744 0.387 RESID 124 (V): N 118.543 118.543 120.968 -2.425 RESID 124 (V): HA 3.560 3.560 3.758 -0.198 RESID 124 (V): C 177.453 177.453 178.375 -0.922 RESID 124 (V): CA 67.297 67.297 67.282 0.015 RESID 124 (V): CB 31.526 31.526 31.395 0.131 RESID 124 (V): H 8.732 8.732 8.834 -0.102 RESID 125 (S): N 112.449 112.449 114.630 -2.181 RESID 125 (S): HA 4.044 4.044 4.101 -0.057 RESID 125 (S): C 175.937 175.937 176.802 -0.865 RESID 125 (S): CA 62.356 62.356 61.865 0.491 RESID 125 (S): CB 62.890 62.890 63.086 -0.195 RESID 125 (S): H 7.863 7.863 7.731 0.132 RESID 126 (M): N 120.797 120.797 121.264 -0.467 RESID 126 (M): HA 4.051 4.051 4.058 -0.007 RESID 126 (M): C 179.254 179.254 178.522 0.732 RESID 126 (M): CA 58.939 58.939 58.917 0.022 RESID 126 (M): CB 32.625 32.625 32.568 0.057 RESID 126 (M): H 8.033 8.033 7.551 0.482 RESID 127 (F): N 118.244 118.244 117.161 1.083 RESID 127 (F): HA 4.398 4.398 4.256 0.142 RESID 127 (F): C 178.128 178.128 177.264 0.864 RESID 127 (F): CA 59.991 59.991 60.467 -0.476 RESID 127 (F): CB 38.584 38.584 38.433 0.151 RESID 127 (F): H 8.753 8.753 8.352 0.401 RESID 128 (A): N 120.518 120.518 121.299 -0.781 RESID 128 (A): HA 4.152 4.152 4.297 -0.145 RESID 128 (A): C 178.789 178.789 180.262 -1.473 RESID 128 (A): CA 54.570 54.570 54.463 0.107 RESID 128 (A): CB 19.373 19.373 18.693 0.680 RESID 128 (A): H 8.681 8.681 8.189 0.492 RESID 129 (Q): N 115.315 115.315 118.355 -3.040 RESID 129 (Q): HA 4.197 4.197 4.069 0.128 RESID 129 (Q): C 177.258 177.258 177.722 -0.464 RESID 129 (Q): CA 57.519 57.519 58.427 -0.908 RESID 129 (Q): CB 29.271 29.271 28.395 0.876 RESID 129 (Q): H 7.835 7.835 7.842 -0.007 RESID 130 (A): N 121.556 121.556 118.792 2.764 RESID 130 (A): HA 4.285 4.285 4.460 -0.175 RESID 130 (A): C 178.564 178.564 178.466 0.098 RESID 130 (A): CA 53.823 53.823 53.040 0.783 RESID 130 (A): CB 19.058 19.058 18.833 0.225 RESID 130 (A): H 7.758 7.758 7.428 0.330 RESID 131 (G): N 105.780 105.780 105.532 0.248 RESID 131 (G): C 173.970 173.970 174.485 -0.515 RESID 131 (G): CA 45.702 45.702 44.859 0.843 RESID 131 (G): H 8.222 8.222 7.807 0.415 RESID 132 (M): N 118.358 118.358 118.115 0.243 RESID 132 (M): HA 4.540 4.540 4.550 -0.010 RESID 132 (M): C 175.952 175.952 176.018 -0.066 RESID 132 (M): CA 55.611 55.611 56.997 -1.386 RESID 132 (M): CB 33.473 33.473 34.528 -1.055 RESID 132 (M): H 7.763 7.763 7.481 0.282 RESID 133 (N): N 119.002 119.002 117.630 1.372 RESID 133 (N): HA 4.725 4.725 4.995 -0.270 RESID 133 (N): C 174.646 174.646 173.695 0.951 RESID 133 (N): CA 53.512 53.512 52.093 1.419 RESID 133 (N): CB 39.301 39.301 41.153 -1.852 RESID 133 (N): H 8.289 8.289 7.871 0.418 RESID 134 (D): N 120.907 120.907 119.437 1.470 RESID 134 (D): HA 4.659 4.659 4.640 0.019 RESID 134 (D): C 176.162 176.162 175.687 0.475 RESID 134 (D): CA 54.379 54.379 54.409 -0.030 RESID 134 (D): CB 41.291 41.291 39.699 1.593 RESID 134 (D): H 8.364 8.364 8.691 -0.327 RESID 135 (V): N 119.971 119.971 121.943 -1.972 RESID 135 (V): HA 4.214 4.214 4.040 0.174 RESID 135 (V): C 176.162 176.162 175.758 0.404 RESID 135 (V): CA 62.157 62.157 62.415 -0.258 RESID 135 (V): CB 32.644 32.644 32.174 0.470 RESID 135 (V): H 8.118 8.118 7.883 0.235 RESID 136 (S): N 119.918 119.918 117.949 1.969 RESID 136 (S): HA 4.462 4.462 4.463 -0.001 RESID 136 (S): C 173.325 173.325 173.521 -0.196 RESID 136 (S): CA 58.342 58.342 59.038 -0.696 RESID 136 (S): CB 64.041 64.041 61.860 2.181 RESID 136 (S): H 8.410 8.410 8.144 0.266 N HA C CA CB H RESID 4 (N): 6.917 -0.164 4.196 0.692 2.241 -0.483 RESID 6 (H): ----- -0.023 ----- 0.015 1.989 ----- RESID 7 (T): -4.953 -0.229 0.476 0.285 0.092 0.122 RESID 8 (T): -5.648 0.116 0.132 -0.872 -1.114 0.257 RESID 9 (P): ----- -0.219 ----- -1.067 -0.182 ----- RESID 10 (W): -2.866 0.261 -0.898 -0.948 2.777 -0.394 RESID 11 (T): -8.497 -0.277 -0.467 -0.154 0.000 -0.608 RESID 12 (N): 1.469 0.044 -0.380 -0.010 -0.028 -0.483 RESID 13 (P): ----- -0.392 ----- 0.364 0.279 ----- RESID 14 (G): 4.811 ----- 1.929 2.442 ----- 0.009 RESID 15 (L): 3.938 -0.216 1.802 1.379 -1.406 0.285 RESID 16 (A): -2.154 -0.242 -0.370 0.691 0.386 0.164 RESID 17 (E): -0.278 -0.114 -0.864 0.178 1.341 0.160 RESID 18 (N): -0.714 0.040 1.197 -0.552 -0.205 -0.162 RESID 19 (F): -1.295 -0.394 -0.584 0.386 0.108 0.985 RESID 20 (M): 0.819 0.180 -0.009 0.176 0.735 0.333 RESID 21 (N): -0.972 0.084 0.476 -0.791 -0.667 -0.259 RESID 22 (S): -0.335 -0.001 1.784 0.442 -0.209 -0.137 RESID 23 (F): 0.236 -0.062 -1.074 -0.702 -0.093 0.673 RESID 24 (M): 0.185 0.254 1.172 -2.133 -1.232 -0.048 RESID 25 (Q): 1.720 -0.179 1.029 0.385 -0.018 -0.241 RESID 26 (G): -0.289 ----- -0.342 0.680 ----- -0.103 RESID 27 (L): -1.163 -0.168 -0.299 0.116 1.112 0.137 RESID 28 (S): -4.862 -0.182 -0.872 0.595 0.562 -0.902 RESID 29 (S): -1.197 0.156 0.457 -0.652 0.535 -0.384 RESID 30 (M): 0.354 0.037 0.179 2.503 0.393 0.074 RESID 31 (P): ----- 0.126 ----- -0.447 0.016 ----- RESID 32 (G): -2.020 ----- -0.811 0.921 ----- -0.095 RESID 33 (F): -1.600 0.368 1.822 -0.779 1.016 0.469 RESID 34 (T): 0.836 0.020 0.771 -0.214 -0.138 0.809 RESID 35 (A): -1.445 -0.059 1.299 0.324 -0.740 0.149 RESID 36 (S): -1.508 0.257 0.289 -0.215 -0.465 0.338 RESID 37 (Q): 0.435 0.100 0.726 -0.223 0.707 -0.020 RESID 38 (L): -0.682 -0.085 0.908 -0.728 -0.646 0.080 RESID 39 (D): 1.058 0.164 0.915 -0.695 -0.615 -0.175 RESID 40 (D): 1.721 0.090 1.015 -0.020 -0.676 0.356 RESID 41 (M): 1.837 0.082 -0.388 -1.291 -1.367 0.768 RESID 42 (S): 1.236 0.124 0.816 -0.017 -0.466 -0.166 RESID 43 (T): -0.563 0.061 0.431 -0.282 -0.293 0.108 RESID 44 (I): 1.640 0.029 0.444 2.272 1.628 -0.371 RESID 45 (A): 2.142 0.078 -0.421 0.797 0.459 0.509 RESID 46 (Q): -1.326 -0.011 0.403 0.601 0.358 0.056 RESID 47 (S): -0.291 0.190 1.145 -0.210 0.110 0.808 RESID 48 (M): -0.486 0.112 0.380 -0.489 -0.837 0.617 RESID 49 (V): -0.541 -0.172 -0.345 1.187 0.124 -0.231 RESID 50 (Q): 0.518 0.030 0.691 0.486 0.183 -0.302 RESID 51 (S): 1.391 -0.019 -0.012 0.967 0.073 0.905 RESID 52 (I): 0.245 0.003 1.402 -0.573 0.414 0.356 RESID 53 (Q): 0.984 -0.043 0.049 0.810 0.090 0.127 RESID 54 (S): -0.802 0.060 0.206 0.218 0.239 0.713 RESID 55 (L): -0.549 0.097 0.675 -0.420 0.734 -0.190 RESID 56 (A): 2.379 -0.019 2.448 0.481 -0.696 -0.195 RESID 57 (A): 1.199 -0.101 0.153 0.654 -0.996 0.533 RESID 58 (Q): -2.308 0.045 0.020 -0.049 0.262 -0.635 RESID 59 (G): 1.112 ----- 0.281 0.455 ----- -0.012 RESID 60 (R): -0.802 -0.153 -0.749 1.492 1.159 0.010 RESID 61 (T): -1.687 0.702 -0.835 -2.304 -0.045 -0.443 RESID 62 (S): 4.154 0.671 -0.628 -3.013 1.956 -0.210 RESID 63 (P): ----- -0.112 ----- 0.937 0.215 ----- RESID 64 (N): ----- -0.003 ----- -0.161 -0.384 ----- RESID 65 (K): -0.261 0.094 0.020 -0.724 0.366 0.308 RESID 66 (L): -0.632 -0.142 -0.069 -0.265 -0.046 0.135 RESID 67 (Q): -0.079 0.026 0.500 0.333 0.444 -0.433 RESID 68 (A): -0.273 -0.002 0.850 0.735 -0.417 0.342 RESID 69 (L): 0.278 0.157 -0.009 0.115 -0.051 -0.841 RESID 70 (N): 2.531 -0.018 0.155 0.397 -0.415 -0.079 RESID 71 (M): -0.980 -0.163 -0.089 0.143 -0.582 0.491 RESID 72 (R): 2.106 -0.218 -0.022 1.489 0.888 0.139 RESID 73 (F): 0.019 0.243 0.342 -1.443 0.732 -0.080 RESID 74 (A): -1.568 -0.030 0.011 0.262 1.980 0.897 RESID 75 (S): -0.173 -0.535 ----- 0.583 -0.693 0.802 RESID 76 (S): -0.016 0.150 ----- 1.014 0.143 -0.002 RESID 77 (M): -1.501 -0.115 0.285 0.996 2.391 0.465 RESID 78 (A): -1.209 -0.135 -1.431 -0.082 2.470 0.463 RESID 79 (E): -1.350 -0.119 -0.300 0.023 0.573 -0.228 RESID 80 (I): -1.423 0.168 1.342 -1.013 0.205 -0.057 RESID 81 (A): 0.690 -0.112 -1.804 0.273 -1.000 0.226 RESID 82 (A): -2.104 0.159 -0.300 -1.068 0.204 0.257 RESID 83 (S): -1.696 -0.245 1.224 2.271 2.224 -0.320 RESID 84 (E): 0.249 0.000 1.033 0.614 0.180 0.478 RESID 85 (E): -2.412 -0.051 0.083 1.196 -0.489 -0.211 RESID 86 (G): 2.093 ----- 0.424 0.297 ----- 0.259 RESID 87 (G): -1.690 ----- 0.346 0.736 ----- 0.337 RESID 88 (G): -3.373 ----- 0.289 0.431 ----- -0.174 RESID 89 (S): -3.041 0.109 1.785 -0.967 -0.030 0.288 RESID 90 (L): -1.451 -0.142 1.567 1.780 -1.004 0.186 RESID 91 (S): -1.386 ----- 0.695 -0.789 -0.483 0.134 RESID 92 (T): 3.359 -0.171 -0.299 1.075 -0.195 -0.352 RESID 93 (K): -2.181 -0.069 ----- 0.961 1.439 0.449 RESID 94 (T): -1.003 -0.134 -0.001 0.862 -0.449 1.034 RESID 95 (S): 0.490 0.173 0.840 0.560 -0.405 0.291 RESID 96 (S): 2.267 0.140 ----- 0.264 -0.539 0.829 RESID 97 (I): -0.014 -0.009 -0.148 1.063 0.841 0.457 RESID 98 (A): -0.621 -0.001 1.098 0.600 -0.001 0.547 RESID 99 (S): 1.076 0.181 0.473 0.267 0.057 0.486 RESID 100 (A): -1.393 0.250 2.021 0.331 0.201 1.090 RESID 101 (M): 0.991 0.151 -1.045 1.252 1.814 0.318 RESID 102 (S): 1.018 0.194 -0.431 0.974 -0.694 0.001 RESID 103 (N): -2.189 -0.033 -0.819 0.660 0.010 -0.391 RESID 104 (A): 0.218 0.245 1.971 -0.003 0.099 0.036 RESID 105 (F): -1.640 -0.335 1.714 3.592 -0.600 -0.196 RESID 106 (L): 2.399 -0.360 1.145 1.562 -0.529 0.045 RESID 107 (Q): -1.289 -0.170 -0.129 0.264 0.912 0.380 RESID 108 (T): -3.867 0.145 0.301 -1.328 0.580 0.206 RESID 109 (T): 1.607 0.231 0.316 0.491 0.344 1.020 RESID 110 (G): -0.267 ----- -0.887 0.416 ----- 0.723 RESID 111 (V): -0.769 -0.211 -1.000 0.356 0.056 0.090 RESID 112 (V): 2.449 -1.103 -0.798 2.800 -0.248 0.296 RESID 113 (N): ----- -0.327 ----- -1.613 -2.108 ----- RESID 114 (Q): -4.093 -0.530 -0.061 0.082 -0.626 -0.386 RESID 115 (P): ----- 0.191 ----- 0.464 0.091 ----- RESID 116 (F): 2.983 -0.072 -1.759 -0.800 0.990 -0.395 RESID 117 (I): -1.265 -0.186 0.836 0.644 0.588 0.140 RESID 118 (N): 0.606 -0.222 -1.600 -0.233 -0.377 0.560 RESID 119 (E): -0.406 0.004 -0.386 0.064 -0.029 0.400 RESID 120 (I): -1.993 -0.137 -0.055 -2.559 -2.359 -0.308 RESID 121 (T): -1.998 -0.237 0.283 0.400 -0.039 0.379 RESID 122 (Q): 1.842 -0.082 0.508 0.771 -0.093 0.221 RESID 123 (L): -1.328 -0.237 -0.614 0.097 0.762 0.387 RESID 124 (V): -2.425 -0.198 -0.922 0.015 0.131 -0.102 RESID 125 (S): -2.181 -0.057 -0.865 0.491 -0.195 0.132 RESID 126 (M): -0.467 -0.007 0.732 0.022 0.057 0.482 RESID 127 (F): 1.083 0.142 0.864 -0.476 0.151 0.401 RESID 128 (A): -0.781 -0.145 -1.473 0.107 0.680 0.492 RESID 129 (Q): -3.040 0.128 -0.464 -0.908 0.876 -0.007 RESID 130 (A): 2.764 -0.175 0.098 0.783 0.225 0.330 RESID 131 (G): 0.248 ----- -0.515 0.843 ----- 0.415 RESID 132 (M): 0.243 -0.010 -0.066 -1.386 -1.055 0.282 RESID 133 (N): 1.372 -0.270 0.951 1.419 -1.852 0.418 RESID 134 (D): 1.470 0.019 0.475 -0.030 1.593 -0.327 RESID 135 (V): -1.972 0.174 0.404 -0.258 0.470 0.235 RESID 136 (S): 1.969 -0.001 -0.196 -0.696 2.181 0.266 DATA CS_STAT_INFO N RMS: 2.108 ppm Count: 124 Average Difference: 0.273 +/- 2.099 ppm DATA CS_STAT_INFO HA RMS: 0.233 ppm Count: 140 Average Difference: 0.016 +/- 0.233 ppm DATA CS_STAT_INFO C RMS: 0.961 ppm Count: 120 Average Difference: -0.243 +/- 0.934 ppm DATA CS_STAT_INFO CA RMS: 1.006 ppm Count: 133 Average Difference: -0.198 +/- 0.990 ppm DATA CS_STAT_INFO CB RMS: 0.926 ppm Count: 123 Average Difference: -0.155 +/- 0.916 ppm DATA CS_STAT_INFO HN RMS: 0.429 ppm Count: 124 Average Difference: -0.152 +/- 0.403 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 3 (G): CA 45.200 45.200 45.067 0.133 RESID 4 (N): N 124.083 124.083 118.872 5.211 RESID 4 (N): HA 4.530 4.530 4.829 -0.299 RESID 4 (N): C 179.449 179.449 175.136 4.313 RESID 4 (N): CA 54.803 54.803 53.901 0.902 RESID 4 (N): CB 41.106 41.106 39.933 1.173 RESID 4 (N): H 7.981 7.981 7.992 -0.011 RESID 6 (H): HA 4.693 4.693 4.670 0.023 RESID 6 (H): CA 56.115 56.115 54.758 1.357 RESID 6 (H): CB 31.011 31.011 30.014 0.997 RESID 7 (T): N 115.238 115.238 122.532 -7.294 RESID 7 (T): HA 4.318 4.318 4.137 0.181 RESID 7 (T): C 173.970 173.970 174.170 -0.200 RESID 7 (T): CA 62.099 62.099 63.586 -1.487 RESID 7 (T): CB 69.779 69.779 68.710 1.069 RESID 7 (T): H 8.120 8.120 8.466 -0.346 RESID 8 (T): N 115.713 115.713 122.409 -6.696 RESID 8 (T): HA 4.146 4.146 4.720 -0.574 RESID 8 (T): C 172.664 172.664 172.811 -0.147 RESID 8 (T): CA 58.349 58.349 58.273 0.076 RESID 8 (T): CB 69.219 69.219 71.521 -2.302 RESID 8 (T): H 7.977 7.977 8.151 -0.174 RESID 9 (P): HA 3.939 3.939 4.090 -0.151 RESID 9 (P): CA 62.965 62.965 63.633 -0.668 RESID 9 (P): CB 30.610 30.610 30.805 -0.195 RESID 10 (W): N 111.487 111.487 116.564 -5.077 RESID 10 (W): HA 4.899 4.899 4.713 0.186 RESID 10 (W): C 175.817 175.817 177.194 -1.377 RESID 10 (W): CA 54.292 54.292 55.576 -1.284 RESID 10 (W): CB 31.219 31.219 29.332 1.887 RESID 10 (W): H 6.681 6.681 7.439 -0.758 RESID 11 (T): N 106.120 106.120 114.111 -7.991 RESID 11 (T): HA 3.905 3.905 4.145 -0.240 RESID 11 (T): C 173.970 173.970 175.012 -1.042 RESID 11 (T): CA 63.937 63.937 64.762 -0.825 RESID 11 (T): CB 69.242 69.242 69.004 0.238 RESID 11 (T): H 7.189 7.189 7.344 -0.155 RESID 12 (N): N 116.403 116.403 119.409 -3.006 RESID 12 (N): HA 5.115 5.115 5.019 0.096 RESID 12 (N): C 172.889 172.889 174.457 -1.568 RESID 12 (N): CA 51.276 51.276 51.363 -0.087 RESID 12 (N): CB 40.474 40.474 40.217 0.257 RESID 12 (N): H 7.282 7.282 8.300 -1.018 RESID 13 (P): HA 4.210 4.210 4.304 -0.094 RESID 13 (P): CA 65.516 65.516 65.340 0.176 RESID 13 (P): CB 32.418 32.418 32.154 0.264 RESID 14 (G): N 108.796 108.796 107.716 1.080 RESID 14 (G): C 175.952 175.952 176.210 -0.258 RESID 14 (G): CA 47.073 47.073 46.475 0.598 RESID 14 (G): H 8.363 8.363 8.413 -0.050 RESID 15 (L): N 124.473 124.473 123.320 1.153 RESID 15 (L): HA 4.335 4.335 4.208 0.127 RESID 15 (L): C 178.564 178.564 178.584 -0.020 RESID 15 (L): CA 57.402 57.402 56.919 0.483 RESID 15 (L): CB 41.600 41.600 41.609 -0.009 RESID 15 (L): H 7.890 7.890 7.733 0.157 RESID 16 (A): N 121.371 121.371 121.730 -0.359 RESID 16 (A): HA 4.000 4.000 4.146 -0.146 RESID 16 (A): C 179.104 179.104 179.745 -0.641 RESID 16 (A): CA 56.360 56.360 55.307 1.053 RESID 16 (A): CB 19.351 19.351 18.241 1.110 RESID 16 (A): H 8.429 8.429 8.397 0.032 RESID 17 (E): N 117.199 117.199 119.792 -2.593 RESID 17 (E): HA 3.964 3.964 3.978 -0.014 RESID 17 (E): C 177.993 177.993 179.021 -1.028 RESID 17 (E): CA 59.543 59.543 59.446 0.097 RESID 17 (E): CB 29.932 29.932 29.424 0.508 RESID 17 (E): H 8.030 8.030 8.143 -0.113 RESID 18 (N): N 118.433 118.433 117.947 0.486 RESID 18 (N): HA 4.546 4.546 4.510 0.036 RESID 18 (N): C 178.347 178.347 177.736 0.611 RESID 18 (N): CA 56.226 56.226 56.376 -0.150 RESID 18 (N): CB 38.124 38.124 38.770 -0.646 RESID 18 (N): H 8.075 8.075 7.954 0.121 RESID 19 (F): N 122.078 122.078 123.725 -1.647 RESID 19 (F): HA 3.881 3.881 4.134 -0.253 RESID 19 (F): C 176.837 176.837 177.320 -0.483 RESID 19 (F): CA 62.230 62.230 61.801 0.429 RESID 19 (F): CB 39.450 39.450 39.095 0.355 RESID 19 (F): H 9.623 9.623 8.868 0.755 RESID 20 (M): N 118.264 118.264 116.839 1.425 RESID 20 (M): HA 4.424 4.424 4.103 0.321 RESID 20 (M): C 178.924 178.924 178.898 0.026 RESID 20 (M): CA 57.480 57.480 57.438 0.042 RESID 20 (M): CB 31.929 31.929 31.133 0.796 RESID 20 (M): H 8.865 8.865 8.457 0.408 RESID 21 (N): N 118.455 118.455 119.528 -1.073 RESID 21 (N): HA 4.542 4.542 4.458 0.084 RESID 21 (N): C 178.249 178.249 177.718 0.531 RESID 21 (N): CA 56.305 56.305 57.072 -0.767 RESID 21 (N): CB 37.916 37.916 38.549 -0.633 RESID 21 (N): H 8.453 8.453 7.786 0.667 RESID 22 (S): N 116.036 116.036 116.418 -0.382 RESID 22 (S): HA 4.196 4.196 4.470 -0.274 RESID 22 (S): C 178.143 178.143 176.640 1.503 RESID 22 (S): CA 62.256 62.256 61.238 1.018 RESID 22 (S): CB 62.870 62.870 62.760 0.111 RESID 22 (S): H 7.959 7.959 8.365 -0.406 RESID 23 (F): N 124.987 124.987 124.821 0.166 RESID 23 (F): HA 4.005 4.005 4.069 -0.064 RESID 23 (F): C 175.652 175.652 177.018 -1.366 RESID 23 (F): CA 60.525 60.525 61.075 -0.550 RESID 23 (F): CB 38.899 38.899 38.897 0.002 RESID 23 (F): H 9.045 9.045 8.398 0.647 RESID 24 (M): N 117.260 117.260 117.443 -0.183 RESID 24 (M): HA 4.040 4.040 3.783 0.257 RESID 24 (M): C 179.797 179.797 178.587 1.210 RESID 24 (M): CA 56.047 56.047 56.353 -0.306 RESID 24 (M): CB 30.308 30.308 31.216 -0.908 RESID 24 (M): H 8.302 8.302 8.016 0.286 RESID 25 (Q): N 120.167 120.167 118.325 1.842 RESID 25 (Q): HA 3.985 3.985 4.000 -0.015 RESID 25 (Q): C 179.870 179.870 178.349 1.521 RESID 25 (Q): CA 59.136 59.136 58.491 0.645 RESID 25 (Q): CB 28.234 28.234 28.406 -0.172 RESID 25 (Q): H 8.038 8.038 8.484 -0.446 RESID 26 (G): N 107.636 107.636 106.959 0.677 RESID 26 (G): C 176.387 176.387 175.836 0.551 RESID 26 (G): CA 46.911 46.911 45.736 1.175 RESID 26 (G): H 8.095 8.095 7.597 0.498 RESID 27 (L): N 122.877 122.877 123.869 -0.992 RESID 27 (L): HA 3.783 3.783 3.940 -0.157 RESID 27 (L): C 178.564 178.564 178.796 -0.232 RESID 27 (L): CA 57.262 57.262 56.929 0.333 RESID 27 (L): CB 42.076 42.076 40.560 1.516 RESID 27 (L): H 8.369 8.369 8.352 0.017 RESID 28 (S): N 109.474 109.474 113.397 -3.923 RESID 28 (S): HA 4.138 4.138 4.267 -0.129 RESID 28 (S): C 174.421 174.421 175.210 -0.789 RESID 28 (S): CA 61.153 61.153 60.015 1.138 RESID 28 (S): CB 63.320 63.320 62.733 0.586 RESID 28 (S): H 7.527 7.527 8.215 -0.688 RESID 29 (S): N 114.550 114.550 115.004 -0.454 RESID 29 (S): HA 4.734 4.734 4.631 0.103 RESID 29 (S): C 173.970 173.970 173.837 0.133 RESID 29 (S): CA 57.927 57.927 57.953 -0.027 RESID 29 (S): CB 64.500 64.500 64.094 0.406 RESID 29 (S): H 7.449 7.449 7.751 -0.302 RESID 30 (M): N 122.420 122.420 122.325 0.095 RESID 30 (M): HA 4.952 4.952 4.908 0.044 RESID 30 (M): C 174.195 174.195 174.064 0.131 RESID 30 (M): CA 53.638 53.638 51.146 2.492 RESID 30 (M): CB 32.305 32.305 31.897 0.408 RESID 30 (M): H 7.674 7.674 7.685 -0.011 RESID 31 (P): HA 4.669 4.669 4.521 0.148 RESID 31 (P): CA 62.880 62.880 63.459 -0.579 RESID 31 (P): CB 32.742 32.742 32.532 0.210 RESID 32 (G): N 106.222 106.222 110.369 -4.147 RESID 32 (G): C 172.454 172.454 174.067 -1.613 RESID 32 (G): CA 45.608 45.608 44.776 0.832 RESID 32 (G): H 8.415 8.415 8.527 -0.112 RESID 33 (F): N 116.404 116.404 119.074 -2.670 RESID 33 (F): HA 5.167 5.167 5.077 0.090 RESID 33 (F): C 176.387 176.387 175.842 0.545 RESID 33 (F): CA 56.750 56.750 57.489 -0.739 RESID 33 (F): CB 42.080 42.080 40.371 1.708 RESID 33 (F): H 7.871 7.871 7.397 0.474 RESID 34 (T): N 113.684 113.684 111.961 1.723 RESID 34 (T): HA 4.545 4.545 4.514 0.031 RESID 34 (T): C 175.066 175.066 174.738 0.328 RESID 34 (T): CA 60.339 60.339 60.193 0.146 RESID 34 (T): CB 70.381 70.381 71.184 -0.804 RESID 34 (T): H 8.899 8.899 7.949 0.950 RESID 35 (A): N 122.927 122.927 125.966 -3.039 RESID 35 (A): HA 4.092 4.092 4.166 -0.074 RESID 35 (A): C 180.755 180.755 179.465 1.290 RESID 35 (A): CA 55.827 55.827 55.277 0.550 RESID 35 (A): CB 18.098 18.098 18.667 -0.569 RESID 35 (A): H 8.864 8.864 8.689 0.175 RESID 36 (S): N 112.708 112.708 113.033 -0.325 RESID 36 (S): HA 4.276 4.276 4.180 0.096 RESID 36 (S): C 177.033 177.033 176.807 0.226 RESID 36 (S): CA 61.403 61.403 61.705 -0.302 RESID 36 (S): CB 62.371 62.371 62.880 -0.509 RESID 36 (S): H 8.389 8.389 8.065 0.324 RESID 37 (Q): N 121.595 121.595 121.354 0.241 RESID 37 (Q): HA 4.272 4.272 4.166 0.106 RESID 37 (Q): C 179.149 179.149 178.645 0.504 RESID 37 (Q): CA 58.638 58.638 58.629 0.009 RESID 37 (Q): CB 29.123 29.123 28.934 0.189 RESID 37 (Q): H 7.621 7.621 7.509 0.112 RESID 38 (L): N 119.852 119.852 121.142 -1.290 RESID 38 (L): HA 3.838 3.838 3.917 -0.079 RESID 38 (L): C 179.675 179.675 178.828 0.847 RESID 38 (L): CA 57.929 57.929 58.102 -0.173 RESID 38 (L): CB 40.918 40.918 41.494 -0.576 RESID 38 (L): H 8.341 8.341 8.702 -0.361 RESID 39 (D): N 122.065 122.065 119.966 2.099 RESID 39 (D): HA 4.439 4.439 4.214 0.225 RESID 39 (D): C 179.224 179.224 178.014 1.210 RESID 39 (D): CA 57.710 57.710 58.194 -0.484 RESID 39 (D): CB 40.245 40.245 40.696 -0.451 RESID 39 (D): H 7.955 7.955 8.263 -0.308 RESID 40 (D): N 121.957 121.957 120.430 1.527 RESID 40 (D): HA 4.483 4.483 4.402 0.081 RESID 40 (D): C 179.600 179.600 178.460 1.140 RESID 40 (D): CA 57.745 57.745 57.126 0.619 RESID 40 (D): CB 40.190 40.190 41.080 -0.890 RESID 40 (D): H 8.022 8.022 7.582 0.440 RESID 41 (M): N 121.160 121.160 119.892 1.268 RESID 41 (M): HA 4.204 4.204 4.054 0.150 RESID 41 (M): C 177.693 177.693 178.149 -0.456 RESID 41 (M): CA 57.634 57.634 59.157 -1.523 RESID 41 (M): CB 31.422 31.422 32.743 -1.321 RESID 41 (M): H 8.668 8.668 8.213 0.455 RESID 42 (S): N 116.421 116.421 114.508 1.913 RESID 42 (S): HA 4.304 4.304 4.215 0.089 RESID 42 (S): C 177.483 177.483 176.795 0.688 RESID 42 (S): CA 62.075 62.075 62.087 -0.012 RESID 42 (S): CB 62.765 62.765 63.150 -0.385 RESID 42 (S): H 8.375 8.375 8.614 -0.239 RESID 43 (T): N 118.797 118.797 119.059 -0.262 RESID 43 (T): HA 4.042 4.042 4.045 -0.003 RESID 43 (T): C 177.258 177.258 176.865 0.393 RESID 43 (T): CA 66.584 66.584 66.647 -0.063 RESID 43 (T): CB 68.490 68.490 68.788 -0.298 RESID 43 (T): H 7.928 7.928 7.627 0.301 RESID 44 (I): N 122.960 122.960 120.847 2.113 RESID 44 (I): HA 3.930 3.930 3.816 0.114 RESID 44 (I): C 178.564 178.564 177.731 0.833 RESID 44 (I): CA 64.483 64.483 62.681 1.802 RESID 44 (I): CB 38.015 38.015 36.479 1.536 RESID 44 (I): H 7.863 7.863 7.795 0.068 RESID 45 (A): N 124.792 124.792 122.658 2.134 RESID 45 (A): HA 4.122 4.122 3.994 0.128 RESID 45 (A): C 179.404 179.404 179.810 -0.406 RESID 45 (A): CA 56.009 56.009 55.201 0.808 RESID 45 (A): CB 18.908 18.908 18.444 0.464 RESID 45 (A): H 8.853 8.853 8.223 0.630 RESID 46 (Q): N 116.307 116.307 116.841 -0.534 RESID 46 (Q): HA 4.068 4.068 4.004 0.064 RESID 46 (Q): C 179.014 179.014 178.450 0.564 RESID 46 (Q): CA 58.903 58.903 58.175 0.728 RESID 46 (Q): CB 28.250 28.250 27.791 0.459 RESID 46 (Q): H 8.238 8.238 8.157 0.081 RESID 47 (S): N 115.959 115.959 115.619 0.340 RESID 47 (S): HA 4.261 4.261 4.201 0.060 RESID 47 (S): C 177.483 177.483 176.777 0.706 RESID 47 (S): CA 61.526 61.526 61.420 0.106 RESID 47 (S): CB 62.842 62.842 62.563 0.279 RESID 47 (S): H 8.223 8.223 7.439 0.784 RESID 48 (M): N 121.963 121.963 120.701 1.262 RESID 48 (M): HA 4.110 4.110 3.970 0.140 RESID 48 (M): C 177.798 177.798 178.128 -0.330 RESID 48 (M): CA 57.531 57.531 59.191 -1.660 RESID 48 (M): CB 31.169 31.169 32.462 -1.293 RESID 48 (M): H 8.245 8.245 7.413 0.832 RESID 49 (V): N 119.045 119.045 120.413 -1.368 RESID 49 (V): HA 3.300 3.300 3.551 -0.251 RESID 49 (V): C 177.910 177.910 178.371 -0.461 RESID 49 (V): CA 67.811 67.811 67.227 0.584 RESID 49 (V): CB 31.370 31.370 31.089 0.281 RESID 49 (V): H 7.809 7.809 7.748 0.061 RESID 50 (Q): N 118.357 118.357 116.667 1.690 RESID 50 (Q): HA 4.091 4.091 3.963 0.128 RESID 50 (Q): C 179.449 179.449 178.375 1.074 RESID 50 (Q): CA 59.056 59.056 58.078 0.978 RESID 50 (Q): CB 28.020 28.020 28.108 -0.088 RESID 50 (Q): H 8.225 8.225 8.512 -0.287 RESID 51 (S): N 117.253 117.253 115.934 1.319 RESID 51 (S): HA 4.235 4.235 4.261 -0.026 RESID 51 (S): C 176.374 176.374 176.383 -0.009 RESID 51 (S): CA 62.752 62.752 61.075 1.677 RESID 51 (S): CB 62.963 62.963 62.827 0.136 RESID 51 (S): H 8.328 8.328 7.285 1.043 RESID 52 (I): N 123.114 123.114 122.600 0.514 RESID 52 (I): HA 3.599 3.599 3.607 -0.008 RESID 52 (I): C 178.684 178.684 177.851 0.833 RESID 52 (I): CA 64.736 64.736 65.152 -0.416 RESID 52 (I): CB 37.838 37.838 37.394 0.444 RESID 52 (I): H 8.147 8.147 8.341 -0.194 RESID 53 (Q): N 120.011 120.011 119.397 0.614 RESID 53 (Q): HA 3.946 3.946 4.033 -0.087 RESID 53 (Q): C 179.014 179.014 177.801 1.213 RESID 53 (Q): CA 59.501 59.501 58.696 0.805 RESID 53 (Q): CB 27.901 27.901 28.149 -0.248 RESID 53 (Q): H 8.583 8.583 8.383 0.200 RESID 54 (S): N 115.479 115.479 113.783 1.696 RESID 54 (S): HA 4.302 4.302 4.491 -0.189 RESID 54 (S): C 176.822 176.822 176.240 0.582 RESID 54 (S): CA 61.492 61.492 59.737 1.755 RESID 54 (S): CB 62.880 62.880 64.086 -1.206 RESID 54 (S): H 8.271 8.271 7.626 0.645 RESID 55 (L): N 121.519 121.519 123.896 -2.377 RESID 55 (L): HA 4.068 4.068 4.032 0.036 RESID 55 (L): C 179.434 179.434 177.503 1.931 RESID 55 (L): CA 57.793 57.793 58.006 -0.213 RESID 55 (L): CB 42.245 42.245 41.726 0.519 RESID 55 (L): H 7.974 7.974 8.456 -0.482 RESID 56 (A): N 121.040 121.040 118.560 2.480 RESID 56 (A): HA 4.228 4.228 4.299 -0.071 RESID 56 (A): C 180.530 180.530 178.628 1.902 RESID 56 (A): CA 54.331 54.331 54.048 0.283 RESID 56 (A): CB 18.075 18.075 18.262 -0.187 RESID 56 (A): H 8.032 8.032 8.188 -0.156 RESID 57 (A): N 121.325 121.325 120.950 0.375 RESID 57 (A): HA 4.219 4.219 4.269 -0.050 RESID 57 (A): C 179.344 179.344 179.167 0.177 RESID 57 (A): CA 54.446 54.446 53.886 0.560 RESID 57 (A): CB 18.470 18.470 19.108 -0.638 RESID 57 (A): H 8.030 8.030 7.501 0.529 RESID 58 (Q): N 114.257 114.257 116.904 -2.647 RESID 58 (Q): HA 4.356 4.356 4.274 0.082 RESID 58 (Q): C 176.612 176.612 176.280 0.332 RESID 58 (Q): CA 55.957 55.957 55.583 0.374 RESID 58 (Q): CB 29.767 29.767 29.186 0.581 RESID 58 (Q): H 7.751 7.751 8.277 -0.526 RESID 59 (G): N 108.304 108.304 106.977 1.327 RESID 59 (G): C 174.856 174.856 174.748 0.108 RESID 59 (G): CA 46.197 46.197 45.746 0.451 RESID 59 (G): H 7.910 7.910 7.816 0.094 RESID 60 (R): N 118.258 118.258 117.367 0.891 RESID 60 (R): HA 4.553 4.553 4.490 0.063 RESID 60 (R): C 175.847 175.847 176.042 -0.195 RESID 60 (R): CA 55.658 55.658 55.289 0.369 RESID 60 (R): CB 31.714 31.714 31.019 0.695 RESID 60 (R): H 8.108 8.108 7.974 0.134 RESID 61 (T): N 115.924 115.924 115.838 0.086 RESID 61 (T): HA 4.785 4.785 4.364 0.421 RESID 61 (T): C 173.654 173.654 174.126 -0.472 RESID 61 (T): CA 63.140 63.140 60.689 2.451 RESID 61 (T): CB 68.602 68.602 67.947 0.655 RESID 61 (T): H 7.970 7.970 8.020 -0.050 RESID 62 (S): N 119.666 119.666 121.467 -1.801 RESID 62 (S): HA 4.902 4.902 4.731 0.171 RESID 62 (S): C 173.207 173.207 174.687 -1.480 RESID 62 (S): CA 56.193 56.193 57.383 -1.190 RESID 62 (S): CB 63.781 63.781 62.775 1.006 RESID 62 (S): H 7.788 7.788 7.600 0.188 RESID 63 (P): HA 4.313 4.313 4.232 0.081 RESID 63 (P): CA 65.746 65.746 65.900 -0.154 RESID 63 (P): CB 32.147 32.147 31.873 0.274 RESID 64 (N): HA 4.550 4.550 4.506 0.044 RESID 64 (N): CA 56.202 56.202 56.752 -0.550 RESID 64 (N): CB 38.000 38.000 37.923 0.077 RESID 65 (K): N 120.530 120.530 120.435 0.095 RESID 65 (K): HA 4.197 4.197 4.074 0.123 RESID 65 (K): C 178.999 178.999 178.514 0.485 RESID 65 (K): CA 58.250 58.250 58.739 -0.489 RESID 65 (K): CB 32.498 32.498 31.925 0.573 RESID 65 (K): H 7.770 7.770 8.232 -0.462 RESID 66 (L): N 118.804 118.804 119.556 -0.752 RESID 66 (L): HA 4.070 4.070 4.171 -0.101 RESID 66 (L): C 178.928 178.928 179.422 -0.494 RESID 66 (L): CA 57.928 57.928 56.772 1.156 RESID 66 (L): CB 41.329 41.329 40.319 1.010 RESID 66 (L): H 7.932 7.932 7.595 0.337 RESID 67 (Q): N 119.307 119.307 119.671 -0.364 RESID 67 (Q): HA 4.224 4.224 3.911 0.313 RESID 67 (Q): C 178.789 178.789 178.321 0.468 RESID 67 (Q): CA 58.862 58.862 59.324 -0.462 RESID 67 (Q): CB 28.052 28.052 28.782 -0.730 RESID 67 (Q): H 8.160 8.160 8.339 -0.179 RESID 68 (A): N 122.124 122.124 121.388 0.736 RESID 68 (A): HA 4.190 4.190 4.158 0.032 RESID 68 (A): C 180.320 180.320 179.535 0.785 RESID 68 (A): CA 55.282 55.282 54.848 0.434 RESID 68 (A): CB 18.251 18.251 18.776 -0.525 RESID 68 (A): H 7.844 7.844 7.594 0.250 RESID 69 (L): N 119.481 119.481 115.916 3.565 RESID 69 (L): HA 3.912 3.912 3.970 -0.058 RESID 69 (L): C 178.864 178.864 178.402 0.462 RESID 69 (L): CA 57.904 57.904 57.202 0.702 RESID 69 (L): CB 41.052 41.052 40.565 0.487 RESID 69 (L): H 7.819 7.819 8.285 -0.466 RESID 70 (N): N 119.633 119.633 118.624 1.009 RESID 70 (N): HA 4.553 4.553 4.477 0.076 RESID 70 (N): C 177.483 177.483 177.062 0.421 RESID 70 (N): CA 57.125 57.125 56.583 0.542 RESID 70 (N): CB 38.392 38.392 38.423 -0.031 RESID 70 (N): H 8.265 8.265 8.145 0.120 RESID 71 (M): N 118.024 118.024 119.539 -1.515 RESID 71 (M): HA 4.201 4.201 4.349 -0.148 RESID 71 (M): C 178.279 178.279 178.598 -0.319 RESID 71 (M): CA 59.445 59.445 59.478 -0.033 RESID 71 (M): CB 32.313 32.313 32.680 -0.367 RESID 71 (M): H 8.098 8.098 7.654 0.444 RESID 72 (R): N 121.985 121.985 118.717 3.268 RESID 72 (R): HA 3.981 3.981 4.218 -0.237 RESID 72 (R): C 179.059 179.059 179.212 -0.153 RESID 72 (R): CA 59.058 59.058 57.584 1.474 RESID 72 (R): CB 30.120 30.120 29.358 0.762 RESID 72 (R): H 8.292 8.292 7.522 0.770 RESID 73 (F): N 122.085 122.085 121.709 0.376 RESID 73 (F): HA 4.529 4.529 4.191 0.338 RESID 73 (F): C 177.258 177.258 177.541 -0.283 RESID 73 (F): CA 59.248 59.248 60.626 -1.378 RESID 73 (F): CB 39.527 39.527 38.745 0.782 RESID 73 (F): H 8.703 8.703 8.715 -0.012 RESID 74 (A): N 119.273 119.273 121.379 -2.106 RESID 74 (A): HA 3.764 3.764 3.741 0.023 RESID 74 (A): C 179.374 179.374 179.343 0.031 RESID 74 (A): CA 55.324 55.324 55.190 0.134 RESID 74 (A): CB 20.509 20.509 18.469 2.040 RESID 74 (A): H 8.598 8.598 8.157 0.441 RESID 75 (S): N 113.611 113.611 112.433 1.178 RESID 75 (S): HA 3.636 3.636 4.306 -0.670 RESID 75 (S): CA 61.936 61.936 61.242 0.694 RESID 75 (S): CB 61.869 61.869 62.898 -1.029 RESID 75 (S): H 8.780 8.780 8.167 0.613 RESID 76 (S): N 119.013 119.013 119.445 -0.432 RESID 76 (S): HA 4.310 4.310 4.193 0.117 RESID 76 (S): CA 62.536 62.536 61.412 1.124 RESID 76 (S): CB 62.943 62.943 62.815 0.129 RESID 76 (S): H 8.210 8.210 7.846 0.364 RESID 77 (M): N 120.105 120.105 121.480 -1.375 RESID 77 (M): HA 4.027 4.027 4.207 -0.180 RESID 77 (M): C 178.354 178.354 177.799 0.555 RESID 77 (M): CA 59.954 59.954 57.996 1.958 RESID 77 (M): CB 34.616 34.616 31.968 2.648 RESID 77 (M): H 8.005 8.005 7.453 0.552 RESID 78 (A): N 121.530 121.530 123.460 -1.930 RESID 78 (A): HA 3.933 3.933 4.055 -0.122 RESID 78 (A): C 178.354 178.354 179.664 -1.310 RESID 78 (A): CA 55.427 55.427 55.583 -0.156 RESID 78 (A): CB 20.344 20.344 17.987 2.357 RESID 78 (A): H 8.550 8.550 7.684 0.866 RESID 79 (E): N 117.137 117.137 116.372 0.765 RESID 79 (E): HA 3.919 3.919 4.120 -0.201 RESID 79 (E): C 178.894 178.894 177.940 0.954 RESID 79 (E): CA 59.445 59.445 58.825 0.620 RESID 79 (E): CB 29.895 29.895 29.506 0.389 RESID 79 (E): H 7.737 7.737 8.047 -0.310 RESID 80 (I): N 118.063 118.063 117.848 0.215 RESID 80 (I): HA 3.932 3.932 4.192 -0.260 RESID 80 (I): C 179.014 179.014 177.924 1.090 RESID 80 (I): CA 63.727 63.727 63.014 0.713 RESID 80 (I): CB 38.208 38.208 39.000 -0.792 RESID 80 (I): H 7.239 7.239 7.224 0.015 RESID 81 (A): N 121.494 121.494 122.927 -1.433 RESID 81 (A): HA 3.961 3.961 4.252 -0.291 RESID 81 (A): C 177.258 177.258 178.323 -1.065 RESID 81 (A): CA 54.668 54.668 54.373 0.295 RESID 81 (A): CB 17.887 17.887 18.595 -0.708 RESID 81 (A): H 8.495 8.495 8.906 -0.411 RESID 82 (A): N 116.416 116.416 117.957 -1.541 RESID 82 (A): HA 4.316 4.316 4.240 0.076 RESID 82 (A): C 177.693 177.693 177.015 0.678 RESID 82 (A): CA 52.630 52.630 52.411 0.219 RESID 82 (A): CB 19.224 19.224 18.937 0.287 RESID 82 (A): H 8.034 8.034 7.856 0.178 RESID 83 (S): N 112.672 112.672 115.157 -2.485 RESID 83 (S): HA 4.299 4.299 4.612 -0.313 RESID 83 (S): C 174.856 174.856 173.371 1.485 RESID 83 (S): CA 59.329 59.329 57.011 2.318 RESID 83 (S): CB 63.943 63.943 62.900 1.043 RESID 83 (S): H 7.437 7.437 7.715 -0.278 RESID 84 (E): N 122.890 122.890 128.712 -5.822 RESID 84 (E): HA 4.420 4.420 4.411 0.009 RESID 84 (E): C 176.597 176.597 176.824 -0.227 RESID 84 (E): CA 56.586 56.586 56.271 0.315 RESID 84 (E): CB 30.648 30.648 29.078 1.570 RESID 84 (E): H 8.245 8.245 8.817 -0.572 RESID 85 (E): N 122.062 122.062 124.820 -2.758 RESID 85 (E): HA 4.285 4.285 4.295 -0.010 RESID 85 (E): C 177.258 177.258 176.769 0.489 RESID 85 (E): CA 57.128 57.128 57.427 -0.299 RESID 85 (E): CB 30.121 30.121 29.836 0.285 RESID 85 (E): H 8.477 8.477 8.333 0.144 RESID 86 (G): N 110.431 110.431 108.749 1.682 RESID 86 (G): C 174.856 174.856 174.466 0.390 RESID 86 (G): CA 45.654 45.654 44.871 0.783 RESID 86 (G): H 8.563 8.563 8.201 0.362 RESID 87 (G): N 108.508 108.508 108.292 0.216 RESID 87 (G): C 174.436 174.436 173.284 1.152 RESID 87 (G): CA 45.396 45.396 44.673 0.723 RESID 87 (G): H 8.274 8.274 7.642 0.632 RESID 88 (G): N 107.821 107.821 107.438 0.383 RESID 88 (G): C 173.325 173.325 172.990 0.335 RESID 88 (G): CA 44.814 44.814 45.037 -0.223 RESID 88 (G): H 8.105 8.105 8.136 -0.031 RESID 89 (S): N 115.747 115.747 113.688 2.059 RESID 89 (S): HA 4.582 4.582 4.452 0.130 RESID 89 (S): C 175.066 175.066 173.885 1.181 RESID 89 (S): CA 57.256 57.256 57.969 -0.713 RESID 89 (S): CB 65.130 65.130 64.014 1.116 RESID 89 (S): H 8.476 8.476 7.824 0.652 RESID 90 (L): N 124.735 124.735 125.297 -0.562 RESID 90 (L): HA 4.106 4.106 4.199 -0.093 RESID 90 (L): C 179.434 179.434 177.781 1.653 RESID 90 (L): CA 58.434 58.434 57.375 1.059 RESID 90 (L): CB 41.377 41.377 42.324 -0.947 RESID 90 (L): H 8.860 8.860 8.704 0.156 RESID 91 (S): N 113.851 113.851 113.785 0.066 RESID 91 (S): C 177.325 177.325 176.258 1.067 RESID 91 (S): CA 61.261 61.261 61.067 0.194 RESID 91 (S): CB 62.010 62.010 62.775 -0.765 RESID 91 (S): H 8.537 8.537 7.634 0.903 RESID 92 (T): N 120.889 120.889 117.614 3.275 RESID 92 (T): HA 3.993 3.993 4.030 -0.037 RESID 92 (T): C 176.162 176.162 176.423 -0.261 RESID 92 (T): CA 66.467 66.467 66.409 0.058 RESID 92 (T): CB 68.285 68.285 68.476 -0.191 RESID 92 (T): H 7.795 7.795 8.194 -0.399 RESID 93 (K): N 120.210 120.210 119.982 0.228 RESID 93 (K): HA 3.798 3.798 4.259 -0.461 RESID 93 (K): CA 61.044 61.044 58.802 2.242 RESID 93 (K): CB 33.470 33.470 32.121 1.349 RESID 93 (K): H 8.098 8.098 7.461 0.637 RESID 94 (T): N 111.485 111.485 114.093 -2.608 RESID 94 (T): HA 3.936 3.936 4.187 -0.251 RESID 94 (T): C 177.033 177.033 176.892 0.141 RESID 94 (T): CA 66.974 66.974 66.204 0.770 RESID 94 (T): CB 68.013 68.013 68.294 -0.281 RESID 94 (T): H 8.891 8.891 8.204 0.687 RESID 95 (S): N 118.938 118.938 118.253 0.685 RESID 95 (S): HA 4.394 4.394 4.303 0.091 RESID 95 (S): C 177.828 177.828 176.737 1.091 RESID 95 (S): CA 61.990 61.990 61.850 0.140 RESID 95 (S): CB 62.580 62.580 62.525 0.055 RESID 95 (S): H 8.118 8.118 7.714 0.404 RESID 96 (S): N 121.520 121.520 119.362 2.158 RESID 96 (S): HA 4.457 4.457 4.203 0.254 RESID 96 (S): CA 62.695 62.695 61.946 0.749 RESID 96 (S): CB 62.796 62.796 63.216 -0.420 RESID 96 (S): H 8.603 8.603 7.687 0.916 RESID 97 (I): N 122.420 122.420 122.073 0.347 RESID 97 (I): HA 3.792 3.792 3.769 0.023 RESID 97 (I): C 177.693 177.693 177.886 -0.193 RESID 97 (I): CA 66.722 66.722 65.549 1.173 RESID 97 (I): CB 38.645 38.645 37.879 0.766 RESID 97 (I): H 8.516 8.516 7.968 0.548 RESID 98 (A): N 122.031 122.031 122.011 0.020 RESID 98 (A): HA 4.063 4.063 4.204 -0.141 RESID 98 (A): C 180.740 180.740 179.786 0.954 RESID 98 (A): CA 56.158 56.158 54.930 1.228 RESID 98 (A): CB 18.347 18.347 18.178 0.169 RESID 98 (A): H 8.437 8.437 7.870 0.567 RESID 99 (S): N 115.676 115.676 114.618 1.058 RESID 99 (S): HA 4.369 4.369 4.235 0.134 RESID 99 (S): C 177.168 177.168 176.604 0.564 RESID 99 (S): CA 61.959 61.959 61.285 0.674 RESID 99 (S): CB 63.160 63.160 62.945 0.215 RESID 99 (S): H 8.611 8.611 8.315 0.296 RESID 100 (A): N 124.275 124.275 124.203 0.072 RESID 100 (A): HA 4.243 4.243 4.029 0.214 RESID 100 (A): C 181.851 181.851 179.599 2.252 RESID 100 (A): CA 55.321 55.321 54.917 0.404 RESID 100 (A): CB 18.479 18.479 18.272 0.207 RESID 100 (A): H 8.973 8.973 7.883 1.090 RESID 101 (M): N 118.986 118.986 118.794 0.192 RESID 101 (M): HA 4.063 4.063 4.011 0.052 RESID 101 (M): C 177.483 177.483 178.728 -1.245 RESID 101 (M): CA 60.999 60.999 60.080 0.919 RESID 101 (M): CB 34.583 34.583 32.985 1.598 RESID 101 (M): H 9.072 9.072 8.744 0.328 RESID 102 (S): N 116.650 116.650 115.053 1.597 RESID 102 (S): HA 4.370 4.370 4.421 -0.051 RESID 102 (S): C 176.357 176.357 176.760 -0.403 RESID 102 (S): CA 63.278 63.278 62.238 1.040 RESID 102 (S): CB 62.523 62.523 63.328 -0.805 RESID 102 (S): H 8.673 8.673 8.610 0.063 RESID 103 (N): N 118.060 118.060 119.905 -1.845 RESID 103 (N): HA 4.477 4.477 4.504 -0.027 RESID 103 (N): C 176.603 176.603 177.271 -0.668 RESID 103 (N): CA 56.564 56.564 56.057 0.507 RESID 103 (N): CB 38.362 38.362 38.567 -0.205 RESID 103 (N): H 8.098 8.098 8.309 -0.211 RESID 104 (A): N 122.235 122.235 122.439 -0.204 RESID 104 (A): HA 4.255 4.255 3.928 0.327 RESID 104 (A): C 181.701 181.701 179.594 2.107 RESID 104 (A): CA 54.815 54.815 54.871 -0.056 RESID 104 (A): CB 18.177 18.177 17.880 0.297 RESID 104 (A): H 7.919 7.919 7.949 -0.030 RESID 105 (F): N 119.159 119.159 118.994 0.165 RESID 105 (F): HA 4.401 4.401 4.468 -0.067 RESID 105 (F): C 179.224 179.224 178.443 0.781 RESID 105 (F): CA 63.744 63.744 61.700 2.044 RESID 105 (F): CB 39.417 39.417 38.745 0.673 RESID 105 (F): H 8.615 8.615 8.172 0.443 RESID 106 (L): N 121.765 121.765 118.611 3.154 RESID 106 (L): HA 3.741 3.741 4.047 -0.306 RESID 106 (L): C 179.074 179.074 179.716 -0.642 RESID 106 (L): CA 59.086 59.086 57.853 1.232 RESID 106 (L): CB 41.265 41.265 41.450 -0.185 RESID 106 (L): H 8.259 8.259 8.009 0.250 RESID 107 (Q): N 114.755 114.755 117.422 -2.667 RESID 107 (Q): HA 4.189 4.189 4.213 -0.024 RESID 107 (Q): C 176.822 176.822 177.705 -0.883 RESID 107 (Q): CA 57.461 57.461 58.152 -0.691 RESID 107 (Q): CB 29.393 29.393 28.529 0.864 RESID 107 (Q): H 8.176 8.176 8.217 -0.041 RESID 108 (T): N 108.074 108.074 111.937 -3.863 RESID 108 (T): HA 4.517 4.517 4.427 0.090 RESID 108 (T): C 175.952 175.952 176.027 -0.075 RESID 108 (T): CA 62.526 62.526 64.189 -1.663 RESID 108 (T): CB 70.320 70.320 69.194 1.126 RESID 108 (T): H 7.740 7.740 7.762 -0.022 RESID 109 (T): N 113.029 113.029 113.642 -0.613 RESID 109 (T): HA 4.620 4.620 4.477 0.143 RESID 109 (T): C 176.162 176.162 176.013 0.149 RESID 109 (T): CA 62.255 62.255 62.019 0.236 RESID 109 (T): CB 70.768 70.768 69.779 0.989 RESID 109 (T): H 8.869 8.869 7.925 0.944 RESID 110 (G): N 109.433 109.433 110.516 -1.083 RESID 110 (G): C 172.889 172.889 173.672 -0.783 RESID 110 (G): CA 45.555 45.555 45.669 -0.114 RESID 110 (G): H 8.298 8.298 8.524 -0.226 RESID 111 (V): N 119.167 119.167 121.016 -1.849 RESID 111 (V): HA 4.266 4.266 4.204 0.062 RESID 111 (V): C 174.421 174.421 174.828 -0.407 RESID 111 (V): CA 60.783 60.783 60.472 0.311 RESID 111 (V): CB 35.394 35.394 33.950 1.444 RESID 111 (V): H 7.786 7.786 7.611 0.175 RESID 112 (V): N 124.920 124.920 123.104 1.816 RESID 112 (V): HA 3.251 3.251 3.760 -0.509 RESID 112 (V): C 174.646 174.646 174.651 -0.005 RESID 112 (V): CA 64.409 64.409 60.436 3.973 RESID 112 (V): CB 32.626 32.626 33.002 -0.376 RESID 112 (V): H 8.721 8.721 8.194 0.527 RESID 113 (N): HA 4.505 4.505 4.440 0.065 RESID 113 (N): CA 50.080 50.080 52.732 -2.652 RESID 113 (N): CB 36.910 36.910 38.986 -2.076 RESID 114 (Q): N 123.939 123.939 127.832 -3.893 RESID 114 (Q): HA 3.944 3.944 4.367 -0.423 RESID 114 (Q): C 174.811 174.811 174.976 -0.165 RESID 114 (Q): CA 59.348 59.348 59.254 0.094 RESID 114 (Q): CB 26.505 26.505 27.070 -0.566 RESID 114 (Q): H 8.368 8.368 8.652 -0.284 RESID 115 (P): HA 4.243 4.243 4.065 0.178 RESID 115 (P): CA 66.602 66.602 65.499 1.103 RESID 115 (P): CB 31.215 31.215 31.024 0.191 RESID 116 (F): N 117.612 117.612 115.536 2.076 RESID 116 (F): HA 4.209 4.209 4.721 -0.512 RESID 116 (F): C 176.597 176.597 178.195 -1.598 RESID 116 (F): CA 61.261 61.261 60.036 1.225 RESID 116 (F): CB 39.506 39.506 38.443 1.063 RESID 116 (F): H 7.249 7.249 8.269 -1.020 RESID 117 (I): N 119.233 119.233 119.603 -0.370 RESID 117 (I): HA 3.537 3.537 3.877 -0.340 RESID 117 (I): C 178.789 178.789 177.375 1.414 RESID 117 (I): CA 65.677 65.677 65.282 0.395 RESID 117 (I): CB 38.125 38.125 37.612 0.513 RESID 117 (I): H 7.652 7.652 7.744 -0.092 RESID 118 (N): N 119.875 119.875 116.537 3.338 RESID 118 (N): HA 4.304 4.304 4.630 -0.326 RESID 118 (N): C 177.033 177.033 176.804 0.229 RESID 118 (N): CA 55.716 55.716 55.407 0.309 RESID 118 (N): CB 37.423 37.423 37.974 -0.551 RESID 118 (N): H 8.975 8.975 7.910 1.065 RESID 119 (E): N 121.029 121.029 120.684 0.345 RESID 119 (E): HA 4.026 4.026 4.356 -0.330 RESID 119 (E): C 178.564 178.564 178.467 0.097 RESID 119 (E): CA 59.426 59.426 58.449 0.977 RESID 119 (E): CB 29.646 29.646 30.392 -0.746 RESID 119 (E): H 8.120 8.120 7.668 0.452 RESID 120 (I): N 117.654 117.654 120.670 -3.016 RESID 120 (I): HA 3.734 3.734 3.880 -0.146 RESID 120 (I): C 178.279 178.279 178.170 0.109 RESID 120 (I): CA 62.756 62.756 65.688 -2.932 RESID 120 (I): CB 35.645 35.645 37.996 -2.351 RESID 120 (I): H 8.077 8.077 8.722 -0.645 RESID 121 (T): N 112.585 112.585 113.898 -1.313 RESID 121 (T): HA 3.753 3.753 3.935 -0.182 RESID 121 (T): C 177.258 177.258 176.760 0.498 RESID 121 (T): CA 67.090 67.090 66.575 0.515 RESID 121 (T): CB 68.254 68.254 68.334 -0.080 RESID 121 (T): H 8.640 8.640 7.744 0.896 RESID 122 (Q): N 123.063 123.063 120.783 2.280 RESID 122 (Q): HA 4.091 4.091 4.166 -0.075 RESID 122 (Q): C 179.014 179.014 178.605 0.409 RESID 122 (Q): CA 59.192 59.192 58.440 0.753 RESID 122 (Q): CB 28.020 28.020 27.953 0.067 RESID 122 (Q): H 8.111 8.111 7.830 0.281 RESID 123 (L): N 120.494 120.494 120.935 -0.441 RESID 123 (L): HA 3.841 3.841 3.651 0.190 RESID 123 (L): C 178.354 178.354 178.890 -0.536 RESID 123 (L): CA 58.005 58.005 57.821 0.184 RESID 123 (L): CB 42.580 42.580 41.547 1.033 RESID 123 (L): H 8.131 8.131 8.296 -0.165 RESID 124 (V): N 118.543 118.543 120.079 -1.536 RESID 124 (V): HA 3.560 3.560 3.853 -0.293 RESID 124 (V): C 177.453 177.453 178.764 -1.311 RESID 124 (V): CA 67.297 67.297 66.396 0.901 RESID 124 (V): CB 31.526 31.526 30.672 0.853 RESID 124 (V): H 8.732 8.732 8.706 0.026 RESID 125 (S): N 112.449 112.449 114.773 -2.324 RESID 125 (S): HA 4.044 4.044 4.099 -0.055 RESID 125 (S): C 175.937 175.937 176.842 -0.905 RESID 125 (S): CA 62.356 62.356 61.694 0.662 RESID 125 (S): CB 62.890 62.890 63.062 -0.173 RESID 125 (S): H 7.863 7.863 7.822 0.041 RESID 126 (M): N 120.797 120.797 121.212 -0.415 RESID 126 (M): HA 4.051 4.051 4.048 0.003 RESID 126 (M): C 179.254 179.254 178.430 0.824 RESID 126 (M): CA 58.939 58.939 58.877 0.062 RESID 126 (M): CB 32.625 32.625 32.581 0.043 RESID 126 (M): H 8.033 8.033 7.913 0.120 RESID 127 (F): N 118.244 118.244 117.288 0.956 RESID 127 (F): HA 4.398 4.398 4.264 0.134 RESID 127 (F): C 178.128 178.128 178.373 -0.245 RESID 127 (F): CA 59.991 59.991 59.654 0.337 RESID 127 (F): CB 38.584 38.584 38.004 0.580 RESID 127 (F): H 8.753 8.753 8.378 0.375 RESID 128 (A): N 120.518 120.518 122.481 -1.963 RESID 128 (A): HA 4.152 4.152 4.046 0.106 RESID 128 (A): C 178.789 178.789 179.731 -0.942 RESID 128 (A): CA 54.570 54.570 54.986 -0.416 RESID 128 (A): CB 19.373 19.373 18.222 1.151 RESID 128 (A): H 8.681 8.681 8.498 0.183 RESID 129 (Q): N 115.315 115.315 117.786 -2.471 RESID 129 (Q): HA 4.197 4.197 4.121 0.076 RESID 129 (Q): C 177.258 177.258 178.039 -0.781 RESID 129 (Q): CA 57.519 57.519 58.255 -0.736 RESID 129 (Q): CB 29.271 29.271 28.685 0.586 RESID 129 (Q): H 7.835 7.835 7.982 -0.147 RESID 130 (A): N 121.556 121.556 120.527 1.029 RESID 130 (A): HA 4.285 4.285 4.364 -0.079 RESID 130 (A): C 178.564 178.564 177.860 0.704 RESID 130 (A): CA 53.823 53.823 52.867 0.956 RESID 130 (A): CB 19.058 19.058 19.012 0.046 RESID 130 (A): H 7.758 7.758 7.492 0.266 RESID 131 (G): N 105.780 105.780 105.199 0.581 RESID 131 (G): C 173.970 173.970 174.448 -0.478 RESID 131 (G): CA 45.702 45.702 44.878 0.824 RESID 131 (G): H 8.222 8.222 7.708 0.514 RESID 132 (M): N 118.358 118.358 119.573 -1.215 RESID 132 (M): HA 4.540 4.540 4.369 0.171 RESID 132 (M): C 175.952 175.952 176.254 -0.302 RESID 132 (M): CA 55.611 55.611 57.357 -1.746 RESID 132 (M): CB 33.473 33.473 33.816 -0.343 RESID 132 (M): H 7.763 7.763 7.418 0.345 RESID 133 (N): N 119.002 119.002 117.419 1.583 RESID 133 (N): HA 4.725 4.725 4.817 -0.092 RESID 133 (N): C 174.646 174.646 174.142 0.504 RESID 133 (N): CA 53.512 53.512 53.475 0.037 RESID 133 (N): CB 39.301 39.301 39.568 -0.267 RESID 133 (N): H 8.289 8.289 8.232 0.057 RESID 134 (D): N 120.907 120.907 124.343 -3.436 RESID 134 (D): HA 4.659 4.659 4.500 0.159 RESID 134 (D): C 176.162 176.162 174.688 1.474 RESID 134 (D): CA 54.379 54.379 54.982 -0.603 RESID 134 (D): CB 41.291 41.291 41.194 0.097 RESID 134 (D): H 8.364 8.364 8.568 -0.204 RESID 135 (V): N 119.971 119.971 120.601 -0.630 RESID 135 (V): HA 4.214 4.214 4.196 0.018 RESID 135 (V): C 176.162 176.162 175.377 0.785 RESID 135 (V): CA 62.157 62.157 62.573 -0.416 RESID 135 (V): CB 32.644 32.644 32.014 0.630 RESID 135 (V): H 8.118 8.118 8.112 0.006 RESID 136 (S): N 119.918 119.918 116.092 3.826 RESID 136 (S): HA 4.462 4.462 4.092 0.370 RESID 136 (S): C 173.325 173.325 174.547 -1.222 RESID 136 (S): CA 58.342 58.342 58.590 -0.248 RESID 136 (S): CB 64.041 64.041 62.616 1.425 RESID 136 (S): H 8.410 8.410 8.506 -0.096 N HA C CA CB H RESID 4 (N): 5.211 -0.299 4.313 0.902 1.173 -0.011 RESID 6 (H): ----- 0.023 ----- 1.357 0.997 ----- RESID 7 (T): -7.294 0.181 -0.200 -1.487 1.069 -0.346 RESID 8 (T): -6.696 -0.574 -0.147 0.076 -2.302 -0.174 RESID 9 (P): ----- -0.151 ----- -0.668 -0.195 ----- RESID 10 (W): -5.077 0.186 -1.377 -1.284 1.887 -0.758 RESID 11 (T): -7.991 -0.240 -1.042 -0.825 0.238 -0.155 RESID 12 (N): -3.006 0.096 -1.568 -0.087 0.257 -1.018 RESID 13 (P): ----- -0.094 ----- 0.176 0.264 ----- RESID 14 (G): 1.080 ----- -0.258 0.598 ----- -0.050 RESID 15 (L): 1.153 0.127 -0.020 0.483 -0.009 0.157 RESID 16 (A): -0.359 -0.146 -0.641 1.053 1.110 0.032 RESID 17 (E): -2.593 -0.014 -1.028 0.097 0.508 -0.113 RESID 18 (N): 0.486 0.036 0.611 -0.150 -0.646 0.121 RESID 19 (F): -1.647 -0.253 -0.483 0.429 0.355 0.755 RESID 20 (M): 1.425 0.321 0.026 0.042 0.796 0.408 RESID 21 (N): -1.073 0.084 0.531 -0.767 -0.633 0.667 RESID 22 (S): -0.382 -0.274 1.503 1.018 0.111 -0.406 RESID 23 (F): 0.166 -0.064 -1.366 -0.550 0.002 0.647 RESID 24 (M): -0.183 0.257 1.210 -0.306 -0.908 0.286 RESID 25 (Q): 1.842 -0.015 1.521 0.645 -0.172 -0.446 RESID 26 (G): 0.677 ----- 0.551 1.175 ----- 0.498 RESID 27 (L): -0.992 -0.157 -0.232 0.333 1.516 0.017 RESID 28 (S): -3.923 -0.129 -0.789 1.138 0.586 -0.688 RESID 29 (S): -0.454 0.103 0.133 -0.027 0.406 -0.302 RESID 30 (M): 0.095 0.044 0.131 2.492 0.408 -0.011 RESID 31 (P): ----- 0.148 ----- -0.579 0.210 ----- RESID 32 (G): -4.147 ----- -1.613 0.832 ----- -0.112 RESID 33 (F): -2.670 0.090 0.545 -0.739 1.708 0.474 RESID 34 (T): 1.723 0.031 0.328 0.146 -0.804 0.950 RESID 35 (A): -3.039 -0.074 1.290 0.550 -0.569 0.175 RESID 36 (S): -0.325 0.096 0.226 -0.302 -0.509 0.324 RESID 37 (Q): 0.241 0.106 0.504 0.009 0.189 0.112 RESID 38 (L): -1.290 -0.079 0.847 -0.173 -0.576 -0.361 RESID 39 (D): 2.099 0.225 1.210 -0.484 -0.451 -0.308 RESID 40 (D): 1.527 0.081 1.140 0.619 -0.890 0.440 RESID 41 (M): 1.268 0.150 -0.456 -1.523 -1.321 0.455 RESID 42 (S): 1.913 0.089 0.688 -0.012 -0.385 -0.239 RESID 43 (T): -0.262 -0.003 0.393 -0.063 -0.298 0.301 RESID 44 (I): 2.113 0.114 0.833 1.802 1.536 0.068 RESID 45 (A): 2.134 0.128 -0.406 0.808 0.464 0.630 RESID 46 (Q): -0.534 0.064 0.564 0.728 0.459 0.081 RESID 47 (S): 0.340 0.060 0.706 0.106 0.279 0.784 RESID 48 (M): 1.262 0.140 -0.330 -1.660 -1.293 0.832 RESID 49 (V): -1.368 -0.251 -0.461 0.584 0.281 0.061 RESID 50 (Q): 1.690 0.128 1.074 0.978 -0.088 -0.287 RESID 51 (S): 1.319 -0.026 -0.009 1.677 0.136 1.043 RESID 52 (I): 0.514 -0.008 0.833 -0.416 0.444 -0.194 RESID 53 (Q): 0.614 -0.087 1.213 0.805 -0.248 0.200 RESID 54 (S): 1.696 -0.189 0.582 1.755 -1.206 0.645 RESID 55 (L): -2.377 0.036 1.931 -0.213 0.519 -0.482 RESID 56 (A): 2.480 -0.071 1.902 0.283 -0.187 -0.156 RESID 57 (A): 0.375 -0.050 0.177 0.560 -0.638 0.529 RESID 58 (Q): -2.647 0.082 0.332 0.374 0.581 -0.526 RESID 59 (G): 1.327 ----- 0.108 0.451 ----- 0.094 RESID 60 (R): 0.891 0.063 -0.195 0.369 0.695 0.134 RESID 61 (T): 0.086 0.421 -0.472 2.451 0.655 -0.050 RESID 62 (S): -1.801 0.171 -1.480 -1.190 1.006 0.188 RESID 63 (P): ----- 0.081 ----- -0.154 0.274 ----- RESID 64 (N): ----- 0.044 ----- -0.550 0.077 ----- RESID 65 (K): 0.095 0.123 0.485 -0.489 0.573 -0.462 RESID 66 (L): -0.752 -0.101 -0.494 1.156 1.010 0.337 RESID 67 (Q): -0.364 0.313 0.468 -0.462 -0.730 -0.179 RESID 68 (A): 0.736 0.032 0.785 0.434 -0.525 0.250 RESID 69 (L): 3.565 -0.058 0.462 0.702 0.487 -0.466 RESID 70 (N): 1.009 0.076 0.421 0.542 -0.031 0.120 RESID 71 (M): -1.515 -0.148 -0.319 -0.033 -0.367 0.444 RESID 72 (R): 3.268 -0.237 -0.153 1.474 0.762 0.770 RESID 73 (F): 0.376 0.338 -0.283 -1.378 0.782 -0.012 RESID 74 (A): -2.106 0.023 0.031 0.134 2.040 0.441 RESID 75 (S): 1.178 -0.670 ----- 0.694 -1.029 0.613 RESID 76 (S): -0.432 0.117 ----- 1.124 0.129 0.364 RESID 77 (M): -1.375 -0.180 0.555 1.958 2.648 0.552 RESID 78 (A): -1.930 -0.122 -1.310 -0.156 2.357 0.866 RESID 79 (E): 0.765 -0.201 0.954 0.620 0.389 -0.310 RESID 80 (I): 0.215 -0.260 1.090 0.713 -0.792 0.015 RESID 81 (A): -1.433 -0.291 -1.065 0.295 -0.708 -0.411 RESID 82 (A): -1.541 0.076 0.678 0.219 0.287 0.178 RESID 83 (S): -2.485 -0.313 1.485 2.318 1.043 -0.278 RESID 84 (E): -5.822 0.009 -0.227 0.315 1.570 -0.572 RESID 85 (E): -2.758 -0.010 0.489 -0.299 0.285 0.144 RESID 86 (G): 1.682 ----- 0.390 0.783 ----- 0.362 RESID 87 (G): 0.216 ----- 1.152 0.723 ----- 0.632 RESID 88 (G): 0.383 ----- 0.335 -0.223 ----- -0.031 RESID 89 (S): 2.059 0.130 1.181 -0.713 1.116 0.652 RESID 90 (L): -0.562 -0.093 1.653 1.059 -0.947 0.156 RESID 91 (S): 0.066 ----- 1.067 0.194 -0.765 0.903 RESID 92 (T): 3.275 -0.037 -0.261 0.058 -0.191 -0.399 RESID 93 (K): 0.228 -0.461 ----- 2.242 1.349 0.637 RESID 94 (T): -2.608 -0.251 0.141 0.770 -0.281 0.687 RESID 95 (S): 0.685 0.091 1.091 0.140 0.055 0.404 RESID 96 (S): 2.158 0.254 ----- 0.749 -0.420 0.916 RESID 97 (I): 0.347 0.023 -0.193 1.173 0.766 0.548 RESID 98 (A): 0.020 -0.141 0.954 1.228 0.169 0.567 RESID 99 (S): 1.058 0.134 0.564 0.674 0.215 0.296 RESID 100 (A): 0.072 0.214 2.252 0.404 0.207 1.090 RESID 101 (M): 0.192 0.052 -1.245 0.919 1.598 0.328 RESID 102 (S): 1.597 -0.051 -0.403 1.040 -0.805 0.063 RESID 103 (N): -1.845 -0.027 -0.668 0.507 -0.205 -0.211 RESID 104 (A): -0.204 0.327 2.107 -0.056 0.297 -0.030 RESID 105 (F): 0.165 -0.067 0.781 2.044 0.673 0.443 RESID 106 (L): 3.154 -0.306 -0.642 1.232 -0.185 0.250 RESID 107 (Q): -2.667 -0.024 -0.883 -0.691 0.864 -0.041 RESID 108 (T): -3.863 0.090 -0.075 -1.663 1.126 -0.022 RESID 109 (T): -0.613 0.143 0.149 0.236 0.989 0.944 RESID 110 (G): -1.083 ----- -0.783 -0.114 ----- -0.226 RESID 111 (V): -1.849 0.062 -0.407 0.311 1.444 0.175 RESID 112 (V): 1.816 -0.509 -0.005 3.973 -0.376 0.527 RESID 113 (N): ----- 0.065 ----- -2.652 -2.076 ----- RESID 114 (Q): -3.893 -0.423 -0.165 0.094 -0.566 -0.284 RESID 115 (P): ----- 0.178 ----- 1.103 0.191 ----- RESID 116 (F): 2.076 -0.512 -1.598 1.225 1.063 -1.020 RESID 117 (I): -0.370 -0.340 1.414 0.395 0.513 -0.092 RESID 118 (N): 3.338 -0.326 0.229 0.309 -0.551 1.065 RESID 119 (E): 0.345 -0.330 0.097 0.977 -0.746 0.452 RESID 120 (I): -3.016 -0.146 0.109 -2.932 -2.351 -0.645 RESID 121 (T): -1.313 -0.182 0.498 0.515 -0.080 0.896 RESID 122 (Q): 2.280 -0.075 0.409 0.753 0.067 0.281 RESID 123 (L): -0.441 0.190 -0.536 0.184 1.033 -0.165 RESID 124 (V): -1.536 -0.293 -1.311 0.901 0.853 0.026 RESID 125 (S): -2.324 -0.055 -0.905 0.662 -0.173 0.041 RESID 126 (M): -0.415 0.003 0.824 0.062 0.043 0.120 RESID 127 (F): 0.956 0.134 -0.245 0.337 0.580 0.375 RESID 128 (A): -1.963 0.106 -0.942 -0.416 1.151 0.183 RESID 129 (Q): -2.471 0.076 -0.781 -0.736 0.586 -0.147 RESID 130 (A): 1.029 -0.079 0.704 0.956 0.046 0.266 RESID 131 (G): 0.581 ----- -0.478 0.824 ----- 0.514 RESID 132 (M): -1.215 0.171 -0.302 -1.746 -0.343 0.345 RESID 133 (N): 1.583 -0.092 0.504 0.037 -0.267 0.057 RESID 134 (D): -3.436 0.159 1.474 -0.603 0.097 -0.204 RESID 135 (V): -0.630 0.018 0.785 -0.416 0.630 0.006 RESID 136 (S): 3.826 0.370 -1.222 -0.248 1.425 -0.096 DATA CS_STAT_INFO N RMS: 2.244 ppm Count: 124 Average Difference: 0.313 +/- 2.231 ppm DATA CS_STAT_INFO HA RMS: 0.215 ppm Count: 140 Average Difference: -0.002 +/- 0.216 ppm DATA CS_STAT_INFO C RMS: 0.956 ppm Count: 120 Average Difference: -0.202 +/- 0.938 ppm DATA CS_STAT_INFO CA RMS: 1.012 ppm Count: 133 Average Difference: -0.303 +/- 0.970 ppm DATA CS_STAT_INFO CB RMS: 0.886 ppm Count: 123 Average Difference: -0.202 +/- 0.866 ppm DATA CS_STAT_INFO HN RMS: 0.465 ppm Count: 124 Average Difference: -0.153 +/- 0.441 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 3 (G): CA 45.200 45.200 44.851 0.349 RESID 4 (N): N 124.083 124.083 117.275 6.808 RESID 4 (N): HA 4.530 4.530 4.666 -0.136 RESID 4 (N): C 179.449 179.449 175.942 3.507 RESID 4 (N): CA 54.803 54.803 53.305 1.498 RESID 4 (N): CB 41.106 41.106 38.934 2.172 RESID 4 (N): H 7.981 7.981 8.224 -0.243 RESID 6 (H): HA 4.693 4.693 4.440 0.253 RESID 6 (H): CA 56.115 56.115 56.557 -0.442 RESID 6 (H): CB 31.011 31.011 29.423 1.588 RESID 7 (T): N 115.238 115.238 120.501 -5.263 RESID 7 (T): HA 4.318 4.318 4.331 -0.013 RESID 7 (T): C 173.970 173.970 173.090 0.880 RESID 7 (T): CA 62.099 62.099 61.417 0.682 RESID 7 (T): CB 69.779 69.779 69.449 0.330 RESID 7 (T): H 8.120 8.120 8.083 0.037 RESID 8 (T): N 115.713 115.713 118.946 -3.233 RESID 8 (T): HA 4.146 4.146 4.015 0.131 RESID 8 (T): C 172.664 172.664 172.836 -0.172 RESID 8 (T): CA 58.349 58.349 59.187 -0.838 RESID 8 (T): CB 69.219 69.219 70.177 -0.958 RESID 8 (T): H 7.977 7.977 7.800 0.177 RESID 9 (P): HA 3.939 3.939 4.047 -0.108 RESID 9 (P): CA 62.965 62.965 64.161 -1.196 RESID 9 (P): CB 30.610 30.610 30.488 0.122 RESID 10 (W): N 111.487 111.487 113.497 -2.010 RESID 10 (W): HA 4.899 4.899 4.619 0.280 RESID 10 (W): C 175.817 175.817 176.897 -1.080 RESID 10 (W): CA 54.292 54.292 55.621 -1.329 RESID 10 (W): CB 31.219 31.219 29.226 1.994 RESID 10 (W): H 6.681 6.681 6.957 -0.276 RESID 11 (T): N 106.120 106.120 114.640 -8.520 RESID 11 (T): HA 3.905 3.905 4.093 -0.188 RESID 11 (T): C 173.970 173.970 173.988 -0.018 RESID 11 (T): CA 63.937 63.937 64.796 -0.859 RESID 11 (T): CB 69.242 69.242 69.158 0.084 RESID 11 (T): H 7.189 7.189 7.810 -0.621 RESID 12 (N): N 116.403 116.403 116.212 0.191 RESID 12 (N): HA 5.115 5.115 5.057 0.058 RESID 12 (N): C 172.889 172.889 173.478 -0.589 RESID 12 (N): CA 51.276 51.276 50.628 0.648 RESID 12 (N): CB 40.474 40.474 40.562 -0.088 RESID 12 (N): H 7.282 7.282 7.405 -0.123 RESID 13 (P): HA 4.210 4.210 4.417 -0.207 RESID 13 (P): CA 65.516 65.516 65.546 -0.030 RESID 13 (P): CB 32.418 32.418 32.105 0.312 RESID 14 (G): N 108.796 108.796 106.826 1.970 RESID 14 (G): C 175.952 175.952 176.136 -0.184 RESID 14 (G): CA 47.073 47.073 47.071 0.002 RESID 14 (G): H 8.363 8.363 8.745 -0.382 RESID 15 (L): N 124.473 124.473 123.053 1.420 RESID 15 (L): HA 4.335 4.335 4.297 0.038 RESID 15 (L): C 178.564 178.564 178.331 0.233 RESID 15 (L): CA 57.402 57.402 56.725 0.677 RESID 15 (L): CB 41.600 41.600 41.709 -0.109 RESID 15 (L): H 7.890 7.890 7.200 0.690 RESID 16 (A): N 121.371 121.371 121.979 -0.608 RESID 16 (A): HA 4.000 4.000 4.116 -0.116 RESID 16 (A): C 179.104 179.104 179.678 -0.574 RESID 16 (A): CA 56.360 56.360 55.531 0.829 RESID 16 (A): CB 19.351 19.351 18.201 1.150 RESID 16 (A): H 8.429 8.429 8.676 -0.247 RESID 17 (E): N 117.199 117.199 119.975 -2.776 RESID 17 (E): HA 3.964 3.964 3.977 -0.013 RESID 17 (E): C 177.993 177.993 178.976 -0.983 RESID 17 (E): CA 59.543 59.543 59.587 -0.045 RESID 17 (E): CB 29.932 29.932 29.422 0.509 RESID 17 (E): H 8.030 8.030 8.530 -0.500 RESID 18 (N): N 118.433 118.433 117.990 0.443 RESID 18 (N): HA 4.546 4.546 4.501 0.045 RESID 18 (N): C 178.347 178.347 177.853 0.494 RESID 18 (N): CA 56.226 56.226 56.346 -0.120 RESID 18 (N): CB 38.124 38.124 38.705 -0.581 RESID 18 (N): H 8.075 8.075 7.651 0.424 RESID 19 (F): N 122.078 122.078 123.702 -1.624 RESID 19 (F): HA 3.881 3.881 4.290 -0.409 RESID 19 (F): C 176.837 176.837 177.437 -0.600 RESID 19 (F): CA 62.230 62.230 61.857 0.373 RESID 19 (F): CB 39.450 39.450 39.266 0.184 RESID 19 (F): H 9.623 9.623 8.836 0.787 RESID 20 (M): N 118.264 118.264 117.291 0.973 RESID 20 (M): HA 4.424 4.424 4.161 0.263 RESID 20 (M): C 178.924 178.924 178.921 0.003 RESID 20 (M): CA 57.480 57.480 57.562 -0.082 RESID 20 (M): CB 31.929 31.929 31.178 0.751 RESID 20 (M): H 8.865 8.865 8.784 0.081 RESID 21 (N): N 118.455 118.455 119.598 -1.143 RESID 21 (N): HA 4.542 4.542 4.454 0.088 RESID 21 (N): C 178.249 178.249 177.797 0.452 RESID 21 (N): CA 56.305 56.305 57.132 -0.827 RESID 21 (N): CB 37.916 37.916 38.499 -0.583 RESID 21 (N): H 8.453 8.453 8.034 0.419 RESID 22 (S): N 116.036 116.036 116.503 -0.467 RESID 22 (S): HA 4.196 4.196 4.508 -0.312 RESID 22 (S): C 178.143 178.143 176.606 1.537 RESID 22 (S): CA 62.256 62.256 61.386 0.870 RESID 22 (S): CB 62.870 62.870 62.857 0.013 RESID 22 (S): H 7.959 7.959 8.380 -0.421 RESID 23 (F): N 124.987 124.987 124.912 0.075 RESID 23 (F): HA 4.005 4.005 4.071 -0.065 RESID 23 (F): C 175.652 175.652 176.938 -1.286 RESID 23 (F): CA 60.525 60.525 61.212 -0.688 RESID 23 (F): CB 38.899 38.899 38.846 0.052 RESID 23 (F): H 9.045 9.045 8.399 0.646 RESID 24 (M): N 117.260 117.260 117.168 0.092 RESID 24 (M): HA 4.040 4.040 3.690 0.350 RESID 24 (M): C 179.797 179.797 178.573 1.224 RESID 24 (M): CA 56.047 56.047 57.967 -1.919 RESID 24 (M): CB 30.308 30.308 31.434 -1.126 RESID 24 (M): H 8.302 8.302 8.228 0.074 RESID 25 (Q): N 120.167 120.167 119.116 1.051 RESID 25 (Q): HA 3.985 3.985 3.998 -0.013 RESID 25 (Q): C 179.870 179.870 179.286 0.584 RESID 25 (Q): CA 59.136 59.136 58.837 0.300 RESID 25 (Q): CB 28.234 28.234 28.555 -0.321 RESID 25 (Q): H 8.038 8.038 8.249 -0.211 RESID 26 (G): N 107.636 107.636 107.354 0.282 RESID 26 (G): C 176.387 176.387 176.427 -0.040 RESID 26 (G): CA 46.911 46.911 46.218 0.693 RESID 26 (G): H 8.095 8.095 8.081 0.014 RESID 27 (L): N 122.877 122.877 123.921 -1.044 RESID 27 (L): HA 3.783 3.783 4.068 -0.285 RESID 27 (L): C 178.564 178.564 178.770 -0.206 RESID 27 (L): CA 57.262 57.262 56.886 0.376 RESID 27 (L): CB 42.076 42.076 41.009 1.067 RESID 27 (L): H 8.369 8.369 8.167 0.202 RESID 28 (S): N 109.474 109.474 114.416 -4.942 RESID 28 (S): HA 4.138 4.138 4.353 -0.215 RESID 28 (S): C 174.421 174.421 175.381 -0.960 RESID 28 (S): CA 61.153 61.153 60.350 0.803 RESID 28 (S): CB 63.320 63.320 62.673 0.647 RESID 28 (S): H 7.527 7.527 8.431 -0.904 RESID 29 (S): N 114.550 114.550 115.046 -0.496 RESID 29 (S): HA 4.734 4.734 4.608 0.126 RESID 29 (S): C 173.970 173.970 173.380 0.590 RESID 29 (S): CA 57.927 57.927 57.629 0.298 RESID 29 (S): CB 64.500 64.500 63.811 0.689 RESID 29 (S): H 7.449 7.449 7.653 -0.204 RESID 30 (M): N 122.420 122.420 122.894 -0.474 RESID 30 (M): HA 4.952 4.952 4.893 0.059 RESID 30 (M): C 174.195 174.195 174.142 0.053 RESID 30 (M): CA 53.638 53.638 51.319 2.319 RESID 30 (M): CB 32.305 32.305 31.748 0.557 RESID 30 (M): H 7.674 7.674 7.558 0.116 RESID 31 (P): HA 4.669 4.669 4.591 0.078 RESID 31 (P): CA 62.880 62.880 63.052 -0.172 RESID 31 (P): CB 32.742 32.742 32.360 0.382 RESID 32 (G): N 106.222 106.222 110.788 -4.566 RESID 32 (G): C 172.454 172.454 173.815 -1.361 RESID 32 (G): CA 45.608 45.608 45.018 0.590 RESID 32 (G): H 8.415 8.415 8.014 0.401 RESID 33 (F): N 116.404 116.404 119.481 -3.077 RESID 33 (F): HA 5.167 5.167 4.999 0.168 RESID 33 (F): C 176.387 176.387 174.622 1.765 RESID 33 (F): CA 56.750 56.750 56.944 -0.194 RESID 33 (F): CB 42.080 42.080 41.612 0.468 RESID 33 (F): H 7.871 7.871 7.458 0.413 RESID 34 (T): N 113.684 113.684 111.780 1.904 RESID 34 (T): HA 4.545 4.545 4.610 -0.065 RESID 34 (T): C 175.066 175.066 174.694 0.372 RESID 34 (T): CA 60.339 60.339 59.186 1.153 RESID 34 (T): CB 70.381 70.381 71.138 -0.757 RESID 34 (T): H 8.899 8.899 8.001 0.898 RESID 35 (A): N 122.927 122.927 125.122 -2.195 RESID 35 (A): HA 4.092 4.092 4.141 -0.049 RESID 35 (A): C 180.755 180.755 179.531 1.224 RESID 35 (A): CA 55.827 55.827 55.645 0.182 RESID 35 (A): CB 18.098 18.098 18.648 -0.550 RESID 35 (A): H 8.864 8.864 8.742 0.122 RESID 36 (S): N 112.708 112.708 113.024 -0.316 RESID 36 (S): HA 4.276 4.276 4.166 0.110 RESID 36 (S): C 177.033 177.033 176.707 0.326 RESID 36 (S): CA 61.403 61.403 61.294 0.110 RESID 36 (S): CB 62.371 62.371 62.881 -0.510 RESID 36 (S): H 8.389 8.389 8.305 0.084 RESID 37 (Q): N 121.595 121.595 120.562 1.033 RESID 37 (Q): HA 4.272 4.272 4.215 0.057 RESID 37 (Q): C 179.149 179.149 178.597 0.552 RESID 37 (Q): CA 58.638 58.638 58.530 0.108 RESID 37 (Q): CB 29.123 29.123 28.576 0.547 RESID 37 (Q): H 7.621 7.621 7.588 0.033 RESID 38 (L): N 119.852 119.852 121.229 -1.377 RESID 38 (L): HA 3.838 3.838 3.842 -0.004 RESID 38 (L): C 179.675 179.675 178.607 1.068 RESID 38 (L): CA 57.929 57.929 57.844 0.085 RESID 38 (L): CB 40.918 40.918 41.426 -0.508 RESID 38 (L): H 8.341 8.341 8.575 -0.234 RESID 39 (D): N 122.065 122.065 119.939 2.126 RESID 39 (D): HA 4.439 4.439 4.254 0.185 RESID 39 (D): C 179.224 179.224 178.432 0.792 RESID 39 (D): CA 57.710 57.710 58.276 -0.566 RESID 39 (D): CB 40.245 40.245 40.755 -0.510 RESID 39 (D): H 7.955 7.955 8.473 -0.518 RESID 40 (D): N 121.957 121.957 119.868 2.089 RESID 40 (D): HA 4.483 4.483 4.412 0.071 RESID 40 (D): C 179.600 179.600 178.358 1.242 RESID 40 (D): CA 57.745 57.745 57.935 -0.190 RESID 40 (D): CB 40.190 40.190 40.988 -0.798 RESID 40 (D): H 8.022 8.022 7.591 0.431 RESID 41 (M): N 121.160 121.160 119.736 1.424 RESID 41 (M): HA 4.204 4.204 4.089 0.115 RESID 41 (M): C 177.693 177.693 178.001 -0.308 RESID 41 (M): CA 57.634 57.634 59.116 -1.482 RESID 41 (M): CB 31.422 31.422 32.745 -1.323 RESID 41 (M): H 8.668 8.668 7.698 0.970 RESID 42 (S): N 116.421 116.421 114.821 1.600 RESID 42 (S): HA 4.304 4.304 4.168 0.136 RESID 42 (S): C 177.483 177.483 176.781 0.702 RESID 42 (S): CA 62.075 62.075 62.072 0.003 RESID 42 (S): CB 62.765 62.765 63.165 -0.400 RESID 42 (S): H 8.375 8.375 8.605 -0.230 RESID 43 (T): N 118.797 118.797 119.077 -0.280 RESID 43 (T): HA 4.042 4.042 4.020 0.022 RESID 43 (T): C 177.258 177.258 176.879 0.379 RESID 43 (T): CA 66.584 66.584 66.633 -0.049 RESID 43 (T): CB 68.490 68.490 68.805 -0.315 RESID 43 (T): H 7.928 7.928 7.742 0.186 RESID 44 (I): N 122.960 122.960 121.577 1.383 RESID 44 (I): HA 3.930 3.930 3.870 0.060 RESID 44 (I): C 178.564 178.564 178.559 0.005 RESID 44 (I): CA 64.483 64.483 62.515 1.968 RESID 44 (I): CB 38.015 38.015 36.294 1.721 RESID 44 (I): H 7.863 7.863 8.363 -0.500 RESID 45 (A): N 124.792 124.792 123.370 1.422 RESID 45 (A): HA 4.122 4.122 3.980 0.142 RESID 45 (A): C 179.404 179.404 179.669 -0.265 RESID 45 (A): CA 56.009 56.009 55.281 0.728 RESID 45 (A): CB 18.908 18.908 18.322 0.586 RESID 45 (A): H 8.853 8.853 8.370 0.483 RESID 46 (Q): N 116.307 116.307 116.764 -0.457 RESID 46 (Q): HA 4.068 4.068 4.066 0.002 RESID 46 (Q): C 179.014 179.014 178.513 0.501 RESID 46 (Q): CA 58.903 58.903 58.392 0.511 RESID 46 (Q): CB 28.250 28.250 27.838 0.412 RESID 46 (Q): H 8.238 8.238 8.059 0.179 RESID 47 (S): N 115.959 115.959 115.886 0.073 RESID 47 (S): HA 4.261 4.261 4.219 0.042 RESID 47 (S): C 177.483 177.483 176.357 1.126 RESID 47 (S): CA 61.526 61.526 61.359 0.167 RESID 47 (S): CB 62.842 62.842 62.144 0.698 RESID 47 (S): H 8.223 8.223 7.661 0.562 RESID 48 (M): N 121.963 121.963 121.675 0.288 RESID 48 (M): HA 4.110 4.110 4.131 -0.021 RESID 48 (M): C 177.798 177.798 178.330 -0.532 RESID 48 (M): CA 57.531 57.531 59.151 -1.620 RESID 48 (M): CB 31.169 31.169 32.463 -1.294 RESID 48 (M): H 8.245 8.245 7.448 0.797 RESID 49 (V): N 119.045 119.045 119.959 -0.914 RESID 49 (V): HA 3.300 3.300 3.617 -0.317 RESID 49 (V): C 177.910 177.910 178.656 -0.746 RESID 49 (V): CA 67.811 67.811 66.554 1.257 RESID 49 (V): CB 31.370 31.370 30.672 0.698 RESID 49 (V): H 7.809 7.809 7.922 -0.113 RESID 50 (Q): N 118.357 118.357 117.332 1.025 RESID 50 (Q): HA 4.091 4.091 4.023 0.068 RESID 50 (Q): C 179.449 179.449 178.669 0.780 RESID 50 (Q): CA 59.056 59.056 58.243 0.813 RESID 50 (Q): CB 28.020 28.020 28.050 -0.030 RESID 50 (Q): H 8.225 8.225 8.356 -0.131 RESID 51 (S): N 117.253 117.253 115.693 1.560 RESID 51 (S): HA 4.235 4.235 4.249 -0.014 RESID 51 (S): C 176.374 176.374 176.316 0.058 RESID 51 (S): CA 62.752 62.752 62.011 0.741 RESID 51 (S): CB 62.963 62.963 63.000 -0.037 RESID 51 (S): H 8.328 8.328 7.353 0.975 RESID 52 (I): N 123.114 123.114 122.517 0.597 RESID 52 (I): HA 3.599 3.599 3.640 -0.041 RESID 52 (I): C 178.684 178.684 177.359 1.325 RESID 52 (I): CA 64.736 64.736 64.934 -0.198 RESID 52 (I): CB 37.838 37.838 37.288 0.550 RESID 52 (I): H 8.147 8.147 7.935 0.212 RESID 53 (Q): N 120.011 120.011 119.145 0.866 RESID 53 (Q): HA 3.946 3.946 3.937 0.009 RESID 53 (Q): C 179.014 179.014 178.604 0.410 RESID 53 (Q): CA 59.501 59.501 59.163 0.338 RESID 53 (Q): CB 27.901 27.901 28.080 -0.179 RESID 53 (Q): H 8.583 8.583 8.367 0.216 RESID 54 (S): N 115.479 115.479 115.778 -0.299 RESID 54 (S): HA 4.302 4.302 4.280 0.022 RESID 54 (S): C 176.822 176.822 176.561 0.261 RESID 54 (S): CA 61.492 61.492 61.283 0.208 RESID 54 (S): CB 62.880 62.880 62.317 0.563 RESID 54 (S): H 8.271 8.271 7.469 0.802 RESID 55 (L): N 121.519 121.519 122.180 -0.661 RESID 55 (L): HA 4.068 4.068 3.970 0.098 RESID 55 (L): C 179.434 179.434 178.636 0.798 RESID 55 (L): CA 57.793 57.793 58.273 -0.480 RESID 55 (L): CB 42.245 42.245 41.409 0.836 RESID 55 (L): H 7.974 7.974 7.638 0.336 RESID 56 (A): N 121.040 121.040 120.547 0.493 RESID 56 (A): HA 4.228 4.228 4.225 0.003 RESID 56 (A): C 180.530 180.530 178.840 1.690 RESID 56 (A): CA 54.331 54.331 54.407 -0.076 RESID 56 (A): CB 18.075 18.075 18.611 -0.536 RESID 56 (A): H 8.032 8.032 8.078 -0.046 RESID 57 (A): N 121.325 121.325 120.167 1.158 RESID 57 (A): HA 4.219 4.219 4.213 0.006 RESID 57 (A): C 179.344 179.344 179.317 0.027 RESID 57 (A): CA 54.446 54.446 54.082 0.364 RESID 57 (A): CB 18.470 18.470 18.796 -0.326 RESID 57 (A): H 8.030 8.030 7.407 0.623 RESID 58 (Q): N 114.257 114.257 116.404 -2.147 RESID 58 (Q): HA 4.356 4.356 4.305 0.051 RESID 58 (Q): C 176.612 176.612 176.608 0.004 RESID 58 (Q): CA 55.957 55.957 55.931 0.027 RESID 58 (Q): CB 29.767 29.767 29.472 0.295 RESID 58 (Q): H 7.751 7.751 8.349 -0.598 RESID 59 (G): N 108.304 108.304 107.744 0.560 RESID 59 (G): C 174.856 174.856 174.422 0.434 RESID 59 (G): CA 46.197 46.197 45.855 0.342 RESID 59 (G): H 7.910 7.910 7.775 0.135 RESID 60 (R): N 118.258 118.258 117.877 0.381 RESID 60 (R): HA 4.553 4.553 4.562 -0.009 RESID 60 (R): C 175.847 175.847 176.080 -0.233 RESID 60 (R): CA 55.658 55.658 54.455 1.203 RESID 60 (R): CB 31.714 31.714 31.207 0.506 RESID 60 (R): H 8.108 8.108 8.468 -0.360 RESID 61 (T): N 115.924 115.924 118.881 -2.957 RESID 61 (T): HA 4.785 4.785 4.267 0.518 RESID 61 (T): C 173.654 173.654 173.905 -0.251 RESID 61 (T): CA 63.140 63.140 62.287 0.853 RESID 61 (T): CB 68.602 68.602 66.941 1.661 RESID 61 (T): H 7.970 7.970 8.218 -0.248 RESID 62 (S): N 119.666 119.666 118.532 1.134 RESID 62 (S): HA 4.902 4.902 4.798 0.104 RESID 62 (S): C 173.207 173.207 174.301 -1.094 RESID 62 (S): CA 56.193 56.193 55.184 1.010 RESID 62 (S): CB 63.781 63.781 64.949 -1.168 RESID 62 (S): H 7.788 7.788 8.121 -0.333 RESID 63 (P): HA 4.313 4.313 4.220 0.093 RESID 63 (P): CA 65.746 65.746 65.266 0.480 RESID 63 (P): CB 32.147 32.147 31.702 0.445 RESID 64 (N): HA 4.550 4.550 4.503 0.047 RESID 64 (N): CA 56.202 56.202 55.723 0.479 RESID 64 (N): CB 38.000 38.000 38.688 -0.688 RESID 65 (K): N 120.530 120.530 120.190 0.340 RESID 65 (K): HA 4.197 4.197 4.197 -0.000 RESID 65 (K): C 178.999 178.999 178.751 0.248 RESID 65 (K): CA 58.250 58.250 58.520 -0.270 RESID 65 (K): CB 32.498 32.498 32.421 0.077 RESID 65 (K): H 7.770 7.770 8.137 -0.367 RESID 66 (L): N 118.804 118.804 119.458 -0.654 RESID 66 (L): HA 4.070 4.070 4.142 -0.072 RESID 66 (L): C 178.928 178.928 178.851 0.077 RESID 66 (L): CA 57.928 57.928 57.320 0.608 RESID 66 (L): CB 41.329 41.329 41.706 -0.377 RESID 66 (L): H 7.932 7.932 7.518 0.414 RESID 67 (Q): N 119.307 119.307 118.769 0.538 RESID 67 (Q): HA 4.224 4.224 4.163 0.061 RESID 67 (Q): C 178.789 178.789 177.943 0.846 RESID 67 (Q): CA 58.862 58.862 58.556 0.306 RESID 67 (Q): CB 28.052 28.052 27.460 0.592 RESID 67 (Q): H 8.160 8.160 8.636 -0.476 RESID 68 (A): N 122.124 122.124 121.841 0.283 RESID 68 (A): HA 4.190 4.190 4.217 -0.027 RESID 68 (A): C 180.320 180.320 179.033 1.287 RESID 68 (A): CA 55.282 55.282 54.326 0.956 RESID 68 (A): CB 18.251 18.251 18.576 -0.325 RESID 68 (A): H 7.844 7.844 7.657 0.187 RESID 69 (L): N 119.481 119.481 116.941 2.540 RESID 69 (L): HA 3.912 3.912 3.926 -0.014 RESID 69 (L): C 178.864 178.864 177.122 1.742 RESID 69 (L): CA 57.904 57.904 55.947 1.958 RESID 69 (L): CB 41.052 41.052 40.908 0.144 RESID 69 (L): H 7.819 7.819 7.686 0.133 RESID 70 (N): N 119.633 119.633 118.007 1.626 RESID 70 (N): HA 4.553 4.553 4.796 -0.243 RESID 70 (N): C 177.483 177.483 176.899 0.584 RESID 70 (N): CA 57.125 57.125 55.840 1.285 RESID 70 (N): CB 38.392 38.392 39.364 -0.972 RESID 70 (N): H 8.265 8.265 7.250 1.014 RESID 71 (M): N 118.024 118.024 121.016 -2.992 RESID 71 (M): HA 4.201 4.201 4.182 0.019 RESID 71 (M): C 178.279 178.279 178.473 -0.194 RESID 71 (M): CA 59.445 59.445 60.019 -0.574 RESID 71 (M): CB 32.313 32.313 32.666 -0.353 RESID 71 (M): H 8.098 8.098 7.726 0.372 RESID 72 (R): N 121.985 121.985 118.563 3.422 RESID 72 (R): HA 3.981 3.981 4.101 -0.120 RESID 72 (R): C 179.059 179.059 178.689 0.370 RESID 72 (R): CA 59.058 59.058 58.227 0.831 RESID 72 (R): CB 30.120 30.120 29.526 0.594 RESID 72 (R): H 8.292 8.292 8.084 0.208 RESID 73 (F): N 122.085 122.085 120.174 1.911 RESID 73 (F): HA 4.529 4.529 4.119 0.410 RESID 73 (F): C 177.258 177.258 176.766 0.492 RESID 73 (F): CA 59.248 59.248 60.562 -1.314 RESID 73 (F): CB 39.527 39.527 38.399 1.128 RESID 73 (F): H 8.703 8.703 7.951 0.752 RESID 74 (A): N 119.273 119.273 120.970 -1.697 RESID 74 (A): HA 3.764 3.764 3.743 0.021 RESID 74 (A): C 179.374 179.374 179.242 0.132 RESID 74 (A): CA 55.324 55.324 55.058 0.266 RESID 74 (A): CB 20.509 20.509 18.432 2.077 RESID 74 (A): H 8.598 8.598 7.787 0.811 RESID 75 (S): N 113.611 113.611 113.778 -0.167 RESID 75 (S): HA 3.636 3.636 4.069 -0.433 RESID 75 (S): CA 61.936 61.936 60.829 1.107 RESID 75 (S): CB 61.869 61.869 62.664 -0.795 RESID 75 (S): H 8.780 8.780 8.061 0.719 RESID 76 (S): N 119.013 119.013 119.511 -0.498 RESID 76 (S): HA 4.310 4.310 4.463 -0.153 RESID 76 (S): CA 62.536 62.536 61.851 0.685 RESID 76 (S): CB 62.943 62.943 63.260 -0.317 RESID 76 (S): H 8.210 8.210 8.206 0.004 RESID 77 (M): N 120.105 120.105 120.413 -0.308 RESID 77 (M): HA 4.027 4.027 4.091 -0.064 RESID 77 (M): C 178.354 178.354 177.808 0.546 RESID 77 (M): CA 59.954 59.954 59.081 0.873 RESID 77 (M): CB 34.616 34.616 32.328 2.288 RESID 77 (M): H 8.005 8.005 7.573 0.432 RESID 78 (A): N 121.530 121.530 122.616 -1.086 RESID 78 (A): HA 3.933 3.933 4.065 -0.132 RESID 78 (A): C 178.354 178.354 179.689 -1.335 RESID 78 (A): CA 55.427 55.427 55.378 0.049 RESID 78 (A): CB 20.344 20.344 17.767 2.577 RESID 78 (A): H 8.550 8.550 8.082 0.468 RESID 79 (E): N 117.137 117.137 118.278 -1.141 RESID 79 (E): HA 3.919 3.919 4.055 -0.136 RESID 79 (E): C 178.894 178.894 178.608 0.286 RESID 79 (E): CA 59.445 59.445 59.201 0.244 RESID 79 (E): CB 29.895 29.895 29.684 0.211 RESID 79 (E): H 7.737 7.737 7.700 0.037 RESID 80 (I): N 118.063 118.063 118.923 -0.860 RESID 80 (I): HA 3.932 3.932 3.898 0.034 RESID 80 (I): C 179.014 179.014 178.290 0.724 RESID 80 (I): CA 63.727 63.727 64.442 -0.715 RESID 80 (I): CB 38.208 38.208 38.265 -0.057 RESID 80 (I): H 7.239 7.239 7.240 -0.001 RESID 81 (A): N 121.494 121.494 123.085 -1.591 RESID 81 (A): HA 3.961 3.961 4.296 -0.335 RESID 81 (A): C 177.258 177.258 179.055 -1.797 RESID 81 (A): CA 54.668 54.668 54.854 -0.186 RESID 81 (A): CB 17.887 17.887 18.288 -0.401 RESID 81 (A): H 8.495 8.495 8.745 -0.250 RESID 82 (A): N 116.416 116.416 120.594 -4.178 RESID 82 (A): HA 4.316 4.316 4.131 0.185 RESID 82 (A): C 177.693 177.693 177.867 -0.174 RESID 82 (A): CA 52.630 52.630 53.353 -0.723 RESID 82 (A): CB 19.224 19.224 18.750 0.474 RESID 82 (A): H 8.034 8.034 8.048 -0.014 RESID 83 (S): N 112.672 112.672 115.292 -2.620 RESID 83 (S): HA 4.299 4.299 4.444 -0.145 RESID 83 (S): C 174.856 174.856 175.233 -0.377 RESID 83 (S): CA 59.329 59.329 56.870 2.459 RESID 83 (S): CB 63.943 63.943 62.573 1.370 RESID 83 (S): H 7.437 7.437 7.690 -0.253 RESID 84 (E): N 122.890 122.890 125.010 -2.120 RESID 84 (E): HA 4.420 4.420 4.117 0.303 RESID 84 (E): C 176.597 176.597 176.904 -0.307 RESID 84 (E): CA 56.586 56.586 57.420 -0.834 RESID 84 (E): CB 30.648 30.648 29.611 1.037 RESID 84 (E): H 8.245 8.245 8.105 0.140 RESID 85 (E): N 122.062 122.062 120.850 1.212 RESID 85 (E): HA 4.285 4.285 4.294 -0.009 RESID 85 (E): C 177.258 177.258 176.402 0.856 RESID 85 (E): CA 57.128 57.128 56.715 0.412 RESID 85 (E): CB 30.121 30.121 30.580 -0.459 RESID 85 (E): H 8.477 8.477 7.812 0.665 RESID 86 (G): N 110.431 110.431 111.253 -0.822 RESID 86 (G): C 174.856 174.856 173.477 1.379 RESID 86 (G): CA 45.654 45.654 44.901 0.753 RESID 86 (G): H 8.563 8.563 8.505 0.058 RESID 87 (G): N 108.508 108.508 111.299 -2.791 RESID 87 (G): C 174.436 174.436 173.390 1.046 RESID 87 (G): CA 45.396 45.396 44.918 0.478 RESID 87 (G): H 8.274 8.274 8.051 0.223 RESID 88 (G): N 107.821 107.821 106.653 1.168 RESID 88 (G): C 173.325 173.325 173.105 0.220 RESID 88 (G): CA 44.814 44.814 44.842 -0.028 RESID 88 (G): H 8.105 8.105 7.430 0.675 RESID 89 (S): N 115.747 115.747 115.030 0.717 RESID 89 (S): HA 4.582 4.582 4.608 -0.026 RESID 89 (S): C 175.066 175.066 176.070 -1.004 RESID 89 (S): CA 57.256 57.256 57.077 0.179 RESID 89 (S): CB 65.130 65.130 64.302 0.828 RESID 89 (S): H 8.476 8.476 8.397 0.079 RESID 90 (L): N 124.735 124.735 123.353 1.382 RESID 90 (L): HA 4.106 4.106 3.975 0.131 RESID 90 (L): C 179.434 179.434 178.174 1.260 RESID 90 (L): CA 58.434 58.434 58.211 0.223 RESID 90 (L): CB 41.377 41.377 41.867 -0.490 RESID 90 (L): H 8.860 8.860 8.729 0.131 RESID 91 (S): N 113.851 113.851 110.794 3.057 RESID 91 (S): C 177.325 177.325 176.513 0.812 RESID 91 (S): CA 61.261 61.261 61.403 -0.142 RESID 91 (S): CB 62.010 62.010 62.515 -0.505 RESID 91 (S): H 8.537 8.537 8.384 0.153 RESID 92 (T): N 120.889 120.889 118.646 2.243 RESID 92 (T): HA 3.993 3.993 4.197 -0.204 RESID 92 (T): C 176.162 176.162 176.307 -0.145 RESID 92 (T): CA 66.467 66.467 65.212 1.255 RESID 92 (T): CB 68.285 68.285 68.890 -0.605 RESID 92 (T): H 7.795 7.795 7.501 0.294 RESID 93 (K): N 120.210 120.210 122.594 -2.384 RESID 93 (K): HA 3.798 3.798 3.815 -0.017 RESID 93 (K): CA 61.044 61.044 59.931 1.113 RESID 93 (K): CB 33.470 33.470 32.114 1.356 RESID 93 (K): H 8.098 8.098 7.718 0.380 RESID 94 (T): N 111.485 111.485 113.089 -1.604 RESID 94 (T): HA 3.936 3.936 4.140 -0.204 RESID 94 (T): C 177.033 177.033 176.738 0.295 RESID 94 (T): CA 66.974 66.974 65.987 0.986 RESID 94 (T): CB 68.013 68.013 68.649 -0.636 RESID 94 (T): H 8.891 8.891 8.064 0.827 RESID 95 (S): N 118.938 118.938 116.185 2.753 RESID 95 (S): HA 4.394 4.394 4.333 0.061 RESID 95 (S): C 177.828 177.828 176.699 1.129 RESID 95 (S): CA 61.990 61.990 62.232 -0.242 RESID 95 (S): CB 62.580 62.580 62.845 -0.265 RESID 95 (S): H 8.118 8.118 8.220 -0.102 RESID 96 (S): N 121.520 121.520 119.127 2.393 RESID 96 (S): HA 4.457 4.457 4.278 0.179 RESID 96 (S): CA 62.695 62.695 61.512 1.183 RESID 96 (S): CB 62.796 62.796 63.132 -0.336 RESID 96 (S): H 8.603 8.603 7.442 1.161 RESID 97 (I): N 122.420 122.420 122.945 -0.525 RESID 97 (I): HA 3.792 3.792 3.761 0.031 RESID 97 (I): C 177.693 177.693 177.881 -0.188 RESID 97 (I): CA 66.722 66.722 65.776 0.946 RESID 97 (I): CB 38.645 38.645 37.875 0.770 RESID 97 (I): H 8.516 8.516 8.128 0.388 RESID 98 (A): N 122.031 122.031 121.927 0.104 RESID 98 (A): HA 4.063 4.063 4.154 -0.091 RESID 98 (A): C 180.740 180.740 179.678 1.062 RESID 98 (A): CA 56.158 56.158 55.038 1.120 RESID 98 (A): CB 18.347 18.347 18.151 0.196 RESID 98 (A): H 8.437 8.437 7.874 0.563 RESID 99 (S): N 115.676 115.676 114.707 0.969 RESID 99 (S): HA 4.369 4.369 4.180 0.189 RESID 99 (S): C 177.168 177.168 176.541 0.627 RESID 99 (S): CA 61.959 61.959 61.782 0.177 RESID 99 (S): CB 63.160 63.160 63.038 0.123 RESID 99 (S): H 8.611 8.611 7.846 0.765 RESID 100 (A): N 124.275 124.275 123.865 0.410 RESID 100 (A): HA 4.243 4.243 4.061 0.182 RESID 100 (A): C 181.851 181.851 179.418 2.433 RESID 100 (A): CA 55.321 55.321 54.834 0.487 RESID 100 (A): CB 18.479 18.479 18.392 0.087 RESID 100 (A): H 8.973 8.973 7.907 1.066 RESID 101 (M): N 118.986 118.986 119.409 -0.423 RESID 101 (M): HA 4.063 4.063 4.066 -0.003 RESID 101 (M): C 177.483 177.483 178.734 -1.251 RESID 101 (M): CA 60.999 60.999 60.037 0.962 RESID 101 (M): CB 34.583 34.583 32.864 1.719 RESID 101 (M): H 9.072 9.072 8.571 0.501 RESID 102 (S): N 116.650 116.650 114.842 1.808 RESID 102 (S): HA 4.370 4.370 4.235 0.135 RESID 102 (S): C 176.357 176.357 176.877 -0.520 RESID 102 (S): CA 63.278 63.278 62.231 1.047 RESID 102 (S): CB 62.523 62.523 62.697 -0.174 RESID 102 (S): H 8.673 8.673 8.644 0.029 RESID 103 (N): N 118.060 118.060 120.449 -2.389 RESID 103 (N): HA 4.477 4.477 4.530 -0.053 RESID 103 (N): C 176.603 176.603 177.372 -0.769 RESID 103 (N): CA 56.564 56.564 55.867 0.697 RESID 103 (N): CB 38.362 38.362 38.347 0.015 RESID 103 (N): H 8.098 8.098 7.828 0.270 RESID 104 (A): N 122.235 122.235 121.918 0.317 RESID 104 (A): HA 4.255 4.255 4.025 0.230 RESID 104 (A): C 181.701 181.701 179.688 2.013 RESID 104 (A): CA 54.815 54.815 55.002 -0.187 RESID 104 (A): CB 18.177 18.177 18.153 0.024 RESID 104 (A): H 7.919 7.919 8.245 -0.326 RESID 105 (F): N 119.159 119.159 120.424 -1.265 RESID 105 (F): HA 4.401 4.401 4.741 -0.340 RESID 105 (F): C 179.224 179.224 177.643 1.581 RESID 105 (F): CA 63.744 63.744 59.619 4.125 RESID 105 (F): CB 39.417 39.417 39.636 -0.219 RESID 105 (F): H 8.615 8.615 8.144 0.471 RESID 106 (L): N 121.765 121.765 117.216 4.549 RESID 106 (L): HA 3.741 3.741 4.001 -0.260 RESID 106 (L): C 179.074 179.074 178.775 0.299 RESID 106 (L): CA 59.086 59.086 57.550 1.536 RESID 106 (L): CB 41.265 41.265 41.562 -0.297 RESID 106 (L): H 8.259 8.259 7.994 0.265 RESID 107 (Q): N 114.755 114.755 116.569 -1.814 RESID 107 (Q): HA 4.189 4.189 4.347 -0.158 RESID 107 (Q): C 176.822 176.822 177.298 -0.476 RESID 107 (Q): CA 57.461 57.461 57.646 -0.185 RESID 107 (Q): CB 29.393 29.393 28.725 0.668 RESID 107 (Q): H 8.176 8.176 7.756 0.420 RESID 108 (T): N 108.074 108.074 112.783 -4.709 RESID 108 (T): HA 4.517 4.517 4.399 0.118 RESID 108 (T): C 175.952 175.952 175.671 0.281 RESID 108 (T): CA 62.526 62.526 64.201 -1.675 RESID 108 (T): CB 70.320 70.320 69.209 1.111 RESID 108 (T): H 7.740 7.740 7.581 0.159 RESID 109 (T): N 113.029 113.029 113.428 -0.399 RESID 109 (T): HA 4.620 4.620 4.322 0.298 RESID 109 (T): C 176.162 176.162 175.305 0.857 RESID 109 (T): CA 62.255 62.255 61.828 0.427 RESID 109 (T): CB 70.768 70.768 69.487 1.281 RESID 109 (T): H 8.869 8.869 7.455 1.414 RESID 110 (G): N 109.433 109.433 110.419 -0.986 RESID 110 (G): C 172.889 172.889 173.583 -0.694 RESID 110 (G): CA 45.555 45.555 45.445 0.110 RESID 110 (G): H 8.298 8.298 7.729 0.569 RESID 111 (V): N 119.167 119.167 117.970 1.197 RESID 111 (V): HA 4.266 4.266 4.373 -0.107 RESID 111 (V): C 174.421 174.421 174.509 -0.088 RESID 111 (V): CA 60.783 60.783 60.107 0.676 RESID 111 (V): CB 35.394 35.394 35.687 -0.293 RESID 111 (V): H 7.786 7.786 7.268 0.518 RESID 112 (V): N 124.920 124.920 122.082 2.838 RESID 112 (V): HA 3.251 3.251 4.621 -1.370 RESID 112 (V): C 174.646 174.646 174.261 0.385 RESID 112 (V): CA 64.409 64.409 60.602 3.807 RESID 112 (V): CB 32.626 32.626 34.696 -2.070 RESID 112 (V): H 8.721 8.721 8.310 0.411 RESID 113 (N): HA 4.505 4.505 4.989 -0.484 RESID 113 (N): CA 50.080 50.080 52.179 -2.099 RESID 113 (N): CB 36.910 36.910 39.797 -2.887 RESID 114 (Q): N 123.939 123.939 126.569 -2.630 RESID 114 (Q): HA 3.944 3.944 4.510 -0.566 RESID 114 (Q): C 174.811 174.811 175.105 -0.294 RESID 114 (Q): CA 59.348 59.348 59.145 0.203 RESID 114 (Q): CB 26.505 26.505 27.774 -1.269 RESID 114 (Q): H 8.368 8.368 8.842 -0.474 RESID 115 (P): HA 4.243 4.243 4.257 -0.014 RESID 115 (P): CA 66.602 66.602 65.481 1.121 RESID 115 (P): CB 31.215 31.215 31.194 0.021 RESID 116 (F): N 117.612 117.612 115.284 2.328 RESID 116 (F): HA 4.209 4.209 4.702 -0.493 RESID 116 (F): C 176.597 176.597 178.132 -1.535 RESID 116 (F): CA 61.261 61.261 61.243 0.018 RESID 116 (F): CB 39.506 39.506 38.814 0.692 RESID 116 (F): H 7.249 7.249 8.003 -0.754 RESID 117 (I): N 119.233 119.233 120.243 -1.010 RESID 117 (I): HA 3.537 3.537 3.815 -0.278 RESID 117 (I): C 178.789 178.789 177.906 0.883 RESID 117 (I): CA 65.677 65.677 64.778 0.900 RESID 117 (I): CB 38.125 38.125 37.568 0.557 RESID 117 (I): H 7.652 7.652 8.019 -0.367 RESID 118 (N): N 119.875 119.875 120.064 -0.189 RESID 118 (N): HA 4.304 4.304 4.558 -0.254 RESID 118 (N): C 177.033 177.033 177.820 -0.787 RESID 118 (N): CA 55.716 55.716 56.235 -0.519 RESID 118 (N): CB 37.423 37.423 37.848 -0.425 RESID 118 (N): H 8.975 8.975 7.864 1.111 RESID 119 (E): N 121.029 121.029 120.955 0.074 RESID 119 (E): HA 4.026 4.026 4.018 0.008 RESID 119 (E): C 178.564 178.564 179.154 -0.590 RESID 119 (E): CA 59.426 59.426 59.366 0.060 RESID 119 (E): CB 29.646 29.646 29.692 -0.046 RESID 119 (E): H 8.120 8.120 7.931 0.189 RESID 120 (I): N 117.654 117.654 119.309 -1.655 RESID 120 (I): HA 3.734 3.734 3.850 -0.116 RESID 120 (I): C 178.279 178.279 178.256 0.023 RESID 120 (I): CA 62.756 62.756 65.374 -2.618 RESID 120 (I): CB 35.645 35.645 38.097 -2.452 RESID 120 (I): H 8.077 8.077 7.861 0.216 RESID 121 (T): N 112.585 112.585 114.693 -2.108 RESID 121 (T): HA 3.753 3.753 3.964 -0.211 RESID 121 (T): C 177.258 177.258 177.119 0.139 RESID 121 (T): CA 67.090 67.090 65.954 1.136 RESID 121 (T): CB 68.254 68.254 68.653 -0.399 RESID 121 (T): H 8.640 8.640 7.943 0.697 RESID 122 (Q): N 123.063 123.063 120.986 2.077 RESID 122 (Q): HA 4.091 4.091 4.063 0.028 RESID 122 (Q): C 179.014 179.014 178.859 0.155 RESID 122 (Q): CA 59.192 59.192 58.672 0.520 RESID 122 (Q): CB 28.020 28.020 28.606 -0.586 RESID 122 (Q): H 8.111 8.111 7.904 0.207 RESID 123 (L): N 120.494 120.494 120.544 -0.050 RESID 123 (L): HA 3.841 3.841 4.115 -0.274 RESID 123 (L): C 178.354 178.354 178.779 -0.425 RESID 123 (L): CA 58.005 58.005 57.862 0.143 RESID 123 (L): CB 42.580 42.580 41.680 0.900 RESID 123 (L): H 8.131 8.131 7.729 0.402 RESID 124 (V): N 118.543 118.543 121.648 -3.105 RESID 124 (V): HA 3.560 3.560 3.800 -0.240 RESID 124 (V): C 177.453 177.453 178.432 -0.979 RESID 124 (V): CA 67.297 67.297 67.058 0.239 RESID 124 (V): CB 31.526 31.526 31.358 0.168 RESID 124 (V): H 8.732 8.732 8.712 0.020 RESID 125 (S): N 112.449 112.449 114.635 -2.186 RESID 125 (S): HA 4.044 4.044 4.087 -0.043 RESID 125 (S): C 175.937 175.937 176.816 -0.879 RESID 125 (S): CA 62.356 62.356 61.460 0.896 RESID 125 (S): CB 62.890 62.890 63.013 -0.123 RESID 125 (S): H 7.863 7.863 7.889 -0.026 RESID 126 (M): N 120.797 120.797 121.498 -0.701 RESID 126 (M): HA 4.051 4.051 4.104 -0.053 RESID 126 (M): C 179.254 179.254 178.467 0.787 RESID 126 (M): CA 58.939 58.939 58.653 0.286 RESID 126 (M): CB 32.625 32.625 32.626 -0.000 RESID 126 (M): H 8.033 8.033 7.466 0.567 RESID 127 (F): N 118.244 118.244 118.598 -0.354 RESID 127 (F): HA 4.398 4.398 4.277 0.121 RESID 127 (F): C 178.128 178.128 178.019 0.109 RESID 127 (F): CA 59.991 59.991 60.794 -0.803 RESID 127 (F): CB 38.584 38.584 38.241 0.343 RESID 127 (F): H 8.753 8.753 8.639 0.114 RESID 128 (A): N 120.518 120.518 122.167 -1.649 RESID 128 (A): HA 4.152 4.152 4.156 -0.004 RESID 128 (A): C 178.789 178.789 179.530 -0.741 RESID 128 (A): CA 54.570 54.570 54.878 -0.308 RESID 128 (A): CB 19.373 19.373 18.189 1.184 RESID 128 (A): H 8.681 8.681 8.634 0.047 RESID 129 (Q): N 115.315 115.315 116.764 -1.449 RESID 129 (Q): HA 4.197 4.197 4.109 0.088 RESID 129 (Q): C 177.258 177.258 176.855 0.403 RESID 129 (Q): CA 57.519 57.519 57.541 -0.021 RESID 129 (Q): CB 29.271 29.271 28.359 0.912 RESID 129 (Q): H 7.835 7.835 7.843 -0.008 RESID 130 (A): N 121.556 121.556 118.997 2.559 RESID 130 (A): HA 4.285 4.285 4.336 -0.051 RESID 130 (A): C 178.564 178.564 177.856 0.708 RESID 130 (A): CA 53.823 53.823 52.569 1.254 RESID 130 (A): CB 19.058 19.058 18.731 0.327 RESID 130 (A): H 7.758 7.758 7.389 0.369 RESID 131 (G): N 105.780 105.780 104.990 0.790 RESID 131 (G): C 173.970 173.970 174.101 -0.131 RESID 131 (G): CA 45.702 45.702 45.503 0.199 RESID 131 (G): H 8.222 8.222 7.918 0.304 RESID 132 (M): N 118.358 118.358 118.216 0.142 RESID 132 (M): HA 4.540 4.540 4.510 0.030 RESID 132 (M): C 175.952 175.952 176.074 -0.122 RESID 132 (M): CA 55.611 55.611 56.237 -0.626 RESID 132 (M): CB 33.473 33.473 34.422 -0.949 RESID 132 (M): H 7.763 7.763 7.457 0.306 RESID 133 (N): N 119.002 119.002 118.806 0.196 RESID 133 (N): HA 4.725 4.725 4.697 0.028 RESID 133 (N): C 174.646 174.646 174.776 -0.130 RESID 133 (N): CA 53.512 53.512 53.770 -0.258 RESID 133 (N): CB 39.301 39.301 40.260 -0.959 RESID 133 (N): H 8.289 8.289 7.823 0.466 RESID 134 (D): N 120.907 120.907 120.270 0.637 RESID 134 (D): HA 4.659 4.659 4.600 0.059 RESID 134 (D): C 176.162 176.162 175.846 0.316 RESID 134 (D): CA 54.379 54.379 55.022 -0.643 RESID 134 (D): CB 41.291 41.291 40.086 1.205 RESID 134 (D): H 8.364 8.364 8.720 -0.356 RESID 135 (V): N 119.971 119.971 118.205 1.766 RESID 135 (V): HA 4.214 4.214 4.265 -0.051 RESID 135 (V): C 176.162 176.162 175.390 0.772 RESID 135 (V): CA 62.157 62.157 61.511 0.646 RESID 135 (V): CB 32.644 32.644 32.774 -0.130 RESID 135 (V): H 8.118 8.118 7.100 1.018 RESID 136 (S): N 119.918 119.918 119.263 0.655 RESID 136 (S): HA 4.462 4.462 4.404 0.057 RESID 136 (S): C 173.325 173.325 173.947 -0.622 RESID 136 (S): CA 58.342 58.342 59.169 -0.827 RESID 136 (S): CB 64.041 64.041 62.008 2.033 RESID 136 (S): H 8.410 8.410 7.597 0.813 N HA C CA CB H RESID 4 (N): 6.808 -0.136 3.507 1.498 2.172 -0.243 RESID 6 (H): ----- 0.253 ----- -0.442 1.588 ----- RESID 7 (T): -5.263 -0.013 0.880 0.682 0.330 0.037 RESID 8 (T): -3.233 0.131 -0.172 -0.838 -0.958 0.177 RESID 9 (P): ----- -0.108 ----- -1.196 0.122 ----- RESID 10 (W): -2.010 0.280 -1.080 -1.329 1.994 -0.276 RESID 11 (T): -8.520 -0.188 -0.018 -0.859 0.084 -0.621 RESID 12 (N): 0.191 0.058 -0.589 0.648 -0.088 -0.123 RESID 13 (P): ----- -0.207 ----- -0.030 0.312 ----- RESID 14 (G): 1.970 ----- -0.184 0.002 ----- -0.382 RESID 15 (L): 1.420 0.038 0.233 0.677 -0.109 0.690 RESID 16 (A): -0.608 -0.116 -0.574 0.829 1.150 -0.247 RESID 17 (E): -2.776 -0.013 -0.983 -0.045 0.509 -0.500 RESID 18 (N): 0.443 0.045 0.494 -0.120 -0.581 0.424 RESID 19 (F): -1.624 -0.409 -0.600 0.373 0.184 0.787 RESID 20 (M): 0.973 0.263 0.003 -0.082 0.751 0.081 RESID 21 (N): -1.143 0.088 0.452 -0.827 -0.583 0.419 RESID 22 (S): -0.467 -0.312 1.537 0.870 0.013 -0.421 RESID 23 (F): 0.075 -0.065 -1.286 -0.688 0.052 0.646 RESID 24 (M): 0.092 0.350 1.224 -1.919 -1.126 0.074 RESID 25 (Q): 1.051 -0.013 0.584 0.300 -0.321 -0.211 RESID 26 (G): 0.282 ----- -0.040 0.693 ----- 0.014 RESID 27 (L): -1.044 -0.285 -0.206 0.376 1.067 0.202 RESID 28 (S): -4.942 -0.215 -0.960 0.803 0.647 -0.904 RESID 29 (S): -0.496 0.126 0.590 0.298 0.689 -0.204 RESID 30 (M): -0.474 0.059 0.053 2.319 0.557 0.116 RESID 31 (P): ----- 0.078 ----- -0.172 0.382 ----- RESID 32 (G): -4.566 ----- -1.361 0.590 ----- 0.401 RESID 33 (F): -3.077 0.168 1.765 -0.194 0.468 0.413 RESID 34 (T): 1.904 -0.065 0.372 1.153 -0.757 0.898 RESID 35 (A): -2.195 -0.049 1.224 0.182 -0.550 0.122 RESID 36 (S): -0.316 0.110 0.326 0.110 -0.510 0.084 RESID 37 (Q): 1.033 0.057 0.552 0.108 0.547 0.033 RESID 38 (L): -1.377 -0.004 1.068 0.085 -0.508 -0.234 RESID 39 (D): 2.126 0.185 0.792 -0.566 -0.510 -0.518 RESID 40 (D): 2.089 0.071 1.242 -0.190 -0.798 0.431 RESID 41 (M): 1.424 0.115 -0.308 -1.482 -1.323 0.970 RESID 42 (S): 1.600 0.136 0.702 0.003 -0.400 -0.230 RESID 43 (T): -0.280 0.022 0.379 -0.049 -0.315 0.186 RESID 44 (I): 1.383 0.060 0.005 1.968 1.721 -0.500 RESID 45 (A): 1.422 0.142 -0.265 0.728 0.586 0.483 RESID 46 (Q): -0.457 0.002 0.501 0.511 0.412 0.179 RESID 47 (S): 0.073 0.042 1.126 0.167 0.698 0.562 RESID 48 (M): 0.288 -0.021 -0.532 -1.620 -1.294 0.797 RESID 49 (V): -0.914 -0.317 -0.746 1.257 0.698 -0.113 RESID 50 (Q): 1.025 0.068 0.780 0.813 -0.030 -0.131 RESID 51 (S): 1.560 -0.014 0.058 0.741 -0.037 0.975 RESID 52 (I): 0.597 -0.041 1.325 -0.198 0.550 0.212 RESID 53 (Q): 0.866 0.009 0.410 0.338 -0.179 0.216 RESID 54 (S): -0.299 0.022 0.261 0.208 0.563 0.802 RESID 55 (L): -0.661 0.098 0.798 -0.480 0.836 0.336 RESID 56 (A): 0.493 0.003 1.690 -0.076 -0.536 -0.046 RESID 57 (A): 1.158 0.006 0.027 0.364 -0.326 0.623 RESID 58 (Q): -2.147 0.051 0.004 0.027 0.295 -0.598 RESID 59 (G): 0.560 ----- 0.434 0.342 ----- 0.135 RESID 60 (R): 0.381 -0.009 -0.233 1.203 0.506 -0.360 RESID 61 (T): -2.957 0.518 -0.251 0.853 1.661 -0.248 RESID 62 (S): 1.134 0.104 -1.094 1.010 -1.168 -0.333 RESID 63 (P): ----- 0.093 ----- 0.480 0.445 ----- RESID 64 (N): ----- 0.047 ----- 0.479 -0.688 ----- RESID 65 (K): 0.340 -0.000 0.248 -0.270 0.077 -0.367 RESID 66 (L): -0.654 -0.072 0.077 0.608 -0.377 0.414 RESID 67 (Q): 0.538 0.061 0.846 0.306 0.592 -0.476 RESID 68 (A): 0.283 -0.027 1.287 0.956 -0.325 0.187 RESID 69 (L): 2.540 -0.014 1.742 1.958 0.144 0.133 RESID 70 (N): 1.626 -0.243 0.584 1.285 -0.972 1.014 RESID 71 (M): -2.992 0.019 -0.194 -0.574 -0.353 0.372 RESID 72 (R): 3.422 -0.120 0.370 0.831 0.594 0.208 RESID 73 (F): 1.911 0.410 0.492 -1.314 1.128 0.752 RESID 74 (A): -1.697 0.021 0.132 0.266 2.077 0.811 RESID 75 (S): -0.167 -0.433 ----- 1.107 -0.795 0.719 RESID 76 (S): -0.498 -0.153 ----- 0.685 -0.317 0.004 RESID 77 (M): -0.308 -0.064 0.546 0.873 2.288 0.432 RESID 78 (A): -1.086 -0.132 -1.335 0.049 2.577 0.468 RESID 79 (E): -1.141 -0.136 0.286 0.244 0.211 0.037 RESID 80 (I): -0.860 0.034 0.724 -0.715 -0.057 -0.001 RESID 81 (A): -1.591 -0.335 -1.797 -0.186 -0.401 -0.250 RESID 82 (A): -4.178 0.185 -0.174 -0.723 0.474 -0.014 RESID 83 (S): -2.620 -0.145 -0.377 2.459 1.370 -0.253 RESID 84 (E): -2.120 0.303 -0.307 -0.834 1.037 0.140 RESID 85 (E): 1.212 -0.009 0.856 0.412 -0.459 0.665 RESID 86 (G): -0.822 ----- 1.379 0.753 ----- 0.058 RESID 87 (G): -2.791 ----- 1.046 0.478 ----- 0.223 RESID 88 (G): 1.168 ----- 0.220 -0.028 ----- 0.675 RESID 89 (S): 0.717 -0.026 -1.004 0.179 0.828 0.079 RESID 90 (L): 1.382 0.131 1.260 0.223 -0.490 0.131 RESID 91 (S): 3.057 ----- 0.812 -0.142 -0.505 0.153 RESID 92 (T): 2.243 -0.204 -0.145 1.255 -0.605 0.294 RESID 93 (K): -2.384 -0.017 ----- 1.113 1.356 0.380 RESID 94 (T): -1.604 -0.204 0.295 0.986 -0.636 0.827 RESID 95 (S): 2.753 0.061 1.129 -0.242 -0.265 -0.102 RESID 96 (S): 2.393 0.179 ----- 1.183 -0.336 1.161 RESID 97 (I): -0.525 0.031 -0.188 0.946 0.770 0.388 RESID 98 (A): 0.104 -0.091 1.062 1.120 0.196 0.563 RESID 99 (S): 0.969 0.189 0.627 0.177 0.123 0.765 RESID 100 (A): 0.410 0.182 2.433 0.487 0.087 1.066 RESID 101 (M): -0.423 -0.003 -1.251 0.962 1.719 0.501 RESID 102 (S): 1.808 0.135 -0.520 1.047 -0.174 0.029 RESID 103 (N): -2.389 -0.053 -0.769 0.697 0.015 0.270 RESID 104 (A): 0.317 0.230 2.013 -0.187 0.024 -0.326 RESID 105 (F): -1.265 -0.340 1.581 4.125 -0.219 0.471 RESID 106 (L): 4.549 -0.260 0.299 1.536 -0.297 0.265 RESID 107 (Q): -1.814 -0.158 -0.476 -0.185 0.668 0.420 RESID 108 (T): -4.709 0.118 0.281 -1.675 1.111 0.159 RESID 109 (T): -0.399 0.298 0.857 0.427 1.281 1.414 RESID 110 (G): -0.986 ----- -0.694 0.110 ----- 0.569 RESID 111 (V): 1.197 -0.107 -0.088 0.676 -0.293 0.518 RESID 112 (V): 2.838 -1.370 0.385 3.807 -2.070 0.411 RESID 113 (N): ----- -0.484 ----- -2.099 -2.887 ----- RESID 114 (Q): -2.630 -0.566 -0.294 0.203 -1.269 -0.474 RESID 115 (P): ----- -0.014 ----- 1.121 0.021 ----- RESID 116 (F): 2.328 -0.493 -1.535 0.018 0.692 -0.754 RESID 117 (I): -1.010 -0.278 0.883 0.900 0.557 -0.367 RESID 118 (N): -0.189 -0.254 -0.787 -0.519 -0.425 1.111 RESID 119 (E): 0.074 0.008 -0.590 0.060 -0.046 0.189 RESID 120 (I): -1.655 -0.116 0.023 -2.618 -2.452 0.216 RESID 121 (T): -2.108 -0.211 0.139 1.136 -0.399 0.697 RESID 122 (Q): 2.077 0.028 0.155 0.520 -0.586 0.207 RESID 123 (L): -0.050 -0.274 -0.425 0.143 0.900 0.402 RESID 124 (V): -3.105 -0.240 -0.979 0.239 0.168 0.020 RESID 125 (S): -2.186 -0.043 -0.879 0.896 -0.123 -0.026 RESID 126 (M): -0.701 -0.053 0.787 0.286 -0.000 0.567 RESID 127 (F): -0.354 0.121 0.109 -0.803 0.343 0.114 RESID 128 (A): -1.649 -0.004 -0.741 -0.308 1.184 0.047 RESID 129 (Q): -1.449 0.088 0.403 -0.021 0.912 -0.008 RESID 130 (A): 2.559 -0.051 0.708 1.254 0.327 0.369 RESID 131 (G): 0.790 ----- -0.131 0.199 ----- 0.304 RESID 132 (M): 0.142 0.030 -0.122 -0.626 -0.949 0.306 RESID 133 (N): 0.196 0.028 -0.130 -0.258 -0.959 0.466 RESID 134 (D): 0.637 0.059 0.316 -0.643 1.205 -0.356 RESID 135 (V): 1.766 -0.051 0.772 0.646 -0.130 1.018 RESID 136 (S): 0.655 0.057 -0.622 -0.827 2.033 0.813 DATA CS_STAT_INFO N RMS: 2.080 ppm Count: 124 Average Difference: 0.206 +/- 2.078 ppm DATA CS_STAT_INFO HA RMS: 0.235 ppm Count: 140 Average Difference: 0.004 +/- 0.236 ppm DATA CS_STAT_INFO C RMS: 0.882 ppm Count: 120 Average Difference: -0.213 +/- 0.859 ppm DATA CS_STAT_INFO CA RMS: 0.988 ppm Count: 133 Average Difference: -0.280 +/- 0.951 ppm DATA CS_STAT_INFO CB RMS: 0.921 ppm Count: 123 Average Difference: -0.145 +/- 0.913 ppm DATA CS_STAT_INFO HN RMS: 0.492 ppm Count: 124 Average Difference: -0.212 +/- 0.445 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 3 (G): CA 45.200 45.200 44.352 0.848 RESID 4 (N): N 124.083 124.083 120.373 3.710 RESID 4 (N): HA 4.530 4.530 4.671 -0.141 RESID 4 (N): C 179.449 179.449 175.579 3.870 RESID 4 (N): CA 54.803 54.803 54.748 0.055 RESID 4 (N): CB 41.106 41.106 39.285 1.821 RESID 4 (N): H 7.981 7.981 7.987 -0.006 RESID 6 (H): HA 4.693 4.693 4.685 0.008 RESID 6 (H): CA 56.115 56.115 56.557 -0.442 RESID 6 (H): CB 31.011 31.011 32.041 -1.030 RESID 7 (T): N 115.238 115.238 120.397 -5.159 RESID 7 (T): HA 4.318 4.318 4.656 -0.338 RESID 7 (T): C 173.970 173.970 173.357 0.613 RESID 7 (T): CA 62.099 62.099 61.251 0.848 RESID 7 (T): CB 69.779 69.779 68.927 0.852 RESID 7 (T): H 8.120 8.120 8.524 -0.404 RESID 8 (T): N 115.713 115.713 123.454 -7.741 RESID 8 (T): HA 4.146 4.146 4.207 -0.061 RESID 8 (T): C 172.664 172.664 172.785 -0.121 RESID 8 (T): CA 58.349 58.349 59.570 -1.221 RESID 8 (T): CB 69.219 69.219 70.326 -1.107 RESID 8 (T): H 7.977 7.977 8.054 -0.077 RESID 9 (P): HA 3.939 3.939 4.118 -0.179 RESID 9 (P): CA 62.965 62.965 64.191 -1.226 RESID 9 (P): CB 30.610 30.610 30.898 -0.288 RESID 10 (W): N 111.487 111.487 116.465 -4.978 RESID 10 (W): HA 4.899 4.899 4.617 0.282 RESID 10 (W): C 175.817 175.817 176.783 -0.966 RESID 10 (W): CA 54.292 54.292 56.112 -1.820 RESID 10 (W): CB 31.219 31.219 28.555 2.664 RESID 10 (W): H 6.681 6.681 7.201 -0.520 RESID 11 (T): N 106.120 106.120 113.685 -7.565 RESID 11 (T): HA 3.905 3.905 4.123 -0.218 RESID 11 (T): C 173.970 173.970 174.602 -0.632 RESID 11 (T): CA 63.937 63.937 63.884 0.053 RESID 11 (T): CB 69.242 69.242 69.043 0.199 RESID 11 (T): H 7.189 7.189 7.438 -0.249 RESID 12 (N): N 116.403 116.403 118.067 -1.664 RESID 12 (N): HA 5.115 5.115 5.162 -0.047 RESID 12 (N): C 172.889 172.889 173.827 -0.938 RESID 12 (N): CA 51.276 51.276 50.283 0.993 RESID 12 (N): CB 40.474 40.474 40.013 0.461 RESID 12 (N): H 7.282 7.282 7.465 -0.183 RESID 13 (P): HA 4.210 4.210 4.399 -0.189 RESID 13 (P): CA 65.516 65.516 65.485 0.031 RESID 13 (P): CB 32.418 32.418 32.130 0.288 RESID 14 (G): N 108.796 108.796 106.688 2.108 RESID 14 (G): C 175.952 175.952 176.021 -0.069 RESID 14 (G): CA 47.073 47.073 47.068 0.006 RESID 14 (G): H 8.363 8.363 8.810 -0.447 RESID 15 (L): N 124.473 124.473 123.354 1.119 RESID 15 (L): HA 4.335 4.335 4.226 0.109 RESID 15 (L): C 178.564 178.564 178.484 0.080 RESID 15 (L): CA 57.402 57.402 56.634 0.768 RESID 15 (L): CB 41.600 41.600 41.573 0.027 RESID 15 (L): H 7.890 7.890 7.321 0.569 RESID 16 (A): N 121.371 121.371 122.409 -1.038 RESID 16 (A): HA 4.000 4.000 4.119 -0.119 RESID 16 (A): C 179.104 179.104 179.273 -0.169 RESID 16 (A): CA 56.360 56.360 55.725 0.635 RESID 16 (A): CB 19.351 19.351 18.156 1.195 RESID 16 (A): H 8.429 8.429 8.507 -0.078 RESID 17 (E): N 117.199 117.199 119.057 -1.858 RESID 17 (E): HA 3.964 3.964 3.982 -0.018 RESID 17 (E): C 177.993 177.993 179.099 -1.106 RESID 17 (E): CA 59.543 59.543 59.702 -0.159 RESID 17 (E): CB 29.932 29.932 29.753 0.178 RESID 17 (E): H 8.030 8.030 8.249 -0.219 RESID 18 (N): N 118.433 118.433 118.280 0.153 RESID 18 (N): HA 4.546 4.546 4.490 0.056 RESID 18 (N): C 178.347 178.347 177.765 0.582 RESID 18 (N): CA 56.226 56.226 56.273 -0.047 RESID 18 (N): CB 38.124 38.124 38.302 -0.178 RESID 18 (N): H 8.075 8.075 8.168 -0.093 RESID 19 (F): N 122.078 122.078 122.830 -0.752 RESID 19 (F): HA 3.881 3.881 4.307 -0.426 RESID 19 (F): C 176.837 176.837 177.433 -0.596 RESID 19 (F): CA 62.230 62.230 61.575 0.655 RESID 19 (F): CB 39.450 39.450 39.163 0.287 RESID 19 (F): H 9.623 9.623 8.569 1.054 RESID 20 (M): N 118.264 118.264 116.593 1.671 RESID 20 (M): HA 4.424 4.424 4.036 0.388 RESID 20 (M): C 178.924 178.924 178.690 0.234 RESID 20 (M): CA 57.480 57.480 56.937 0.543 RESID 20 (M): CB 31.929 31.929 30.756 1.173 RESID 20 (M): H 8.865 8.865 8.239 0.626 RESID 21 (N): N 118.455 118.455 119.505 -1.050 RESID 21 (N): HA 4.542 4.542 4.465 0.077 RESID 21 (N): C 178.249 178.249 178.012 0.237 RESID 21 (N): CA 56.305 56.305 57.088 -0.783 RESID 21 (N): CB 37.916 37.916 38.471 -0.555 RESID 21 (N): H 8.453 8.453 8.512 -0.059 RESID 22 (S): N 116.036 116.036 115.308 0.728 RESID 22 (S): HA 4.196 4.196 4.264 -0.068 RESID 22 (S): C 178.143 178.143 176.395 1.748 RESID 22 (S): CA 62.256 62.256 60.464 1.792 RESID 22 (S): CB 62.870 62.870 62.920 -0.050 RESID 22 (S): H 7.959 7.959 8.299 -0.340 RESID 23 (F): N 124.987 124.987 124.213 0.774 RESID 23 (F): HA 4.005 4.005 4.129 -0.124 RESID 23 (F): C 175.652 175.652 177.113 -1.461 RESID 23 (F): CA 60.525 60.525 61.142 -0.616 RESID 23 (F): CB 38.899 38.899 38.910 -0.011 RESID 23 (F): H 9.045 9.045 7.935 1.110 RESID 24 (M): N 117.260 117.260 116.115 1.145 RESID 24 (M): HA 4.040 4.040 3.821 0.219 RESID 24 (M): C 179.797 179.797 178.565 1.232 RESID 24 (M): CA 56.047 56.047 56.191 -0.144 RESID 24 (M): CB 30.308 30.308 30.791 -0.483 RESID 24 (M): H 8.302 8.302 7.879 0.423 RESID 25 (Q): N 120.167 120.167 116.653 3.514 RESID 25 (Q): HA 3.985 3.985 4.066 -0.081 RESID 25 (Q): C 179.870 179.870 177.791 2.079 RESID 25 (Q): CA 59.136 59.136 57.940 1.196 RESID 25 (Q): CB 28.234 28.234 28.407 -0.173 RESID 25 (Q): H 8.038 8.038 7.578 0.460 RESID 26 (G): N 107.636 107.636 104.727 2.909 RESID 26 (G): C 176.387 176.387 175.560 0.827 RESID 26 (G): CA 46.911 46.911 45.234 1.677 RESID 26 (G): H 8.095 8.095 7.406 0.689 RESID 27 (L): N 122.877 122.877 123.457 -0.580 RESID 27 (L): HA 3.783 3.783 4.127 -0.344 RESID 27 (L): C 178.564 178.564 178.125 0.439 RESID 27 (L): CA 57.262 57.262 56.203 1.059 RESID 27 (L): CB 42.076 42.076 41.761 0.315 RESID 27 (L): H 8.369 8.369 7.524 0.845 RESID 28 (S): N 109.474 109.474 113.310 -3.836 RESID 28 (S): HA 4.138 4.138 4.237 -0.099 RESID 28 (S): C 174.421 174.421 175.480 -1.059 RESID 28 (S): CA 61.153 61.153 60.545 0.608 RESID 28 (S): CB 63.320 63.320 63.011 0.309 RESID 28 (S): H 7.527 7.527 7.900 -0.373 RESID 29 (S): N 114.550 114.550 115.446 -0.896 RESID 29 (S): HA 4.734 4.734 4.515 0.219 RESID 29 (S): C 173.970 173.970 173.897 0.073 RESID 29 (S): CA 57.927 57.927 58.302 -0.375 RESID 29 (S): CB 64.500 64.500 63.911 0.589 RESID 29 (S): H 7.449 7.449 7.490 -0.041 RESID 30 (M): N 122.420 122.420 122.472 -0.052 RESID 30 (M): HA 4.952 4.952 4.897 0.055 RESID 30 (M): C 174.195 174.195 175.151 -0.956 RESID 30 (M): CA 53.638 53.638 51.649 1.989 RESID 30 (M): CB 32.305 32.305 32.030 0.275 RESID 30 (M): H 7.674 7.674 7.648 0.026 RESID 31 (P): HA 4.669 4.669 4.526 0.143 RESID 31 (P): CA 62.880 62.880 63.920 -1.040 RESID 31 (P): CB 32.742 32.742 31.927 0.815 RESID 32 (G): N 106.222 106.222 106.108 0.114 RESID 32 (G): C 172.454 172.454 173.223 -0.769 RESID 32 (G): CA 45.608 45.608 44.982 0.626 RESID 32 (G): H 8.415 8.415 8.561 -0.146 RESID 33 (F): N 116.404 116.404 117.029 -0.625 RESID 33 (F): HA 5.167 5.167 5.242 -0.075 RESID 33 (F): C 176.387 176.387 174.150 2.237 RESID 33 (F): CA 56.750 56.750 56.534 0.216 RESID 33 (F): CB 42.080 42.080 43.224 -1.144 RESID 33 (F): H 7.871 7.871 7.530 0.341 RESID 34 (T): N 113.684 113.684 113.037 0.647 RESID 34 (T): HA 4.545 4.545 4.726 -0.181 RESID 34 (T): C 175.066 175.066 175.281 -0.215 RESID 34 (T): CA 60.339 60.339 58.508 1.831 RESID 34 (T): CB 70.381 70.381 71.128 -0.747 RESID 34 (T): H 8.899 8.899 8.183 0.716 RESID 35 (A): N 122.927 122.927 125.477 -2.550 RESID 35 (A): HA 4.092 4.092 4.183 -0.091 RESID 35 (A): C 180.755 180.755 179.711 1.044 RESID 35 (A): CA 55.827 55.827 55.257 0.570 RESID 35 (A): CB 18.098 18.098 18.624 -0.526 RESID 35 (A): H 8.864 8.864 8.775 0.089 RESID 36 (S): N 112.708 112.708 113.344 -0.636 RESID 36 (S): HA 4.276 4.276 4.131 0.145 RESID 36 (S): C 177.033 177.033 176.543 0.490 RESID 36 (S): CA 61.403 61.403 61.102 0.300 RESID 36 (S): CB 62.371 62.371 62.835 -0.464 RESID 36 (S): H 8.389 8.389 7.902 0.487 RESID 37 (Q): N 121.595 121.595 120.543 1.052 RESID 37 (Q): HA 4.272 4.272 4.078 0.194 RESID 37 (Q): C 179.149 179.149 178.774 0.375 RESID 37 (Q): CA 58.638 58.638 59.083 -0.445 RESID 37 (Q): CB 29.123 29.123 28.676 0.447 RESID 37 (Q): H 7.621 7.621 7.584 0.037 RESID 38 (L): N 119.852 119.852 120.589 -0.737 RESID 38 (L): HA 3.838 3.838 3.962 -0.124 RESID 38 (L): C 179.675 179.675 178.716 0.959 RESID 38 (L): CA 57.929 57.929 58.524 -0.595 RESID 38 (L): CB 40.918 40.918 41.417 -0.499 RESID 38 (L): H 8.341 8.341 8.012 0.329 RESID 39 (D): N 122.065 122.065 120.566 1.499 RESID 39 (D): HA 4.439 4.439 4.282 0.157 RESID 39 (D): C 179.224 179.224 178.328 0.896 RESID 39 (D): CA 57.710 57.710 58.142 -0.432 RESID 39 (D): CB 40.245 40.245 40.933 -0.688 RESID 39 (D): H 7.955 7.955 7.978 -0.023 RESID 40 (D): N 121.957 121.957 120.413 1.544 RESID 40 (D): HA 4.483 4.483 4.399 0.084 RESID 40 (D): C 179.600 179.600 178.461 1.139 RESID 40 (D): CA 57.745 57.745 57.490 0.255 RESID 40 (D): CB 40.190 40.190 40.871 -0.681 RESID 40 (D): H 8.022 8.022 8.025 -0.003 RESID 41 (M): N 121.160 121.160 120.454 0.706 RESID 41 (M): HA 4.204 4.204 3.973 0.231 RESID 41 (M): C 177.693 177.693 177.774 -0.081 RESID 41 (M): CA 57.634 57.634 59.393 -1.759 RESID 41 (M): CB 31.422 31.422 32.691 -1.270 RESID 41 (M): H 8.668 8.668 8.203 0.465 RESID 42 (S): N 116.421 116.421 114.595 1.826 RESID 42 (S): HA 4.304 4.304 4.188 0.116 RESID 42 (S): C 177.483 177.483 176.933 0.550 RESID 42 (S): CA 62.075 62.075 62.066 0.009 RESID 42 (S): CB 62.765 62.765 63.061 -0.296 RESID 42 (S): H 8.375 8.375 8.473 -0.098 RESID 43 (T): N 118.797 118.797 118.830 -0.033 RESID 43 (T): HA 4.042 4.042 4.034 0.008 RESID 43 (T): C 177.258 177.258 176.954 0.304 RESID 43 (T): CA 66.584 66.584 66.583 0.001 RESID 43 (T): CB 68.490 68.490 68.851 -0.361 RESID 43 (T): H 7.928 7.928 7.529 0.399 RESID 44 (I): N 122.960 122.960 121.047 1.913 RESID 44 (I): HA 3.930 3.930 3.782 0.148 RESID 44 (I): C 178.564 178.564 177.772 0.792 RESID 44 (I): CA 64.483 64.483 62.885 1.598 RESID 44 (I): CB 38.015 38.015 36.536 1.478 RESID 44 (I): H 7.863 7.863 8.277 -0.414 RESID 45 (A): N 124.792 124.792 122.535 2.257 RESID 45 (A): HA 4.122 4.122 3.983 0.139 RESID 45 (A): C 179.404 179.404 179.859 -0.455 RESID 45 (A): CA 56.009 56.009 55.254 0.755 RESID 45 (A): CB 18.908 18.908 18.374 0.534 RESID 45 (A): H 8.853 8.853 8.526 0.327 RESID 46 (Q): N 116.307 116.307 115.721 0.586 RESID 46 (Q): HA 4.068 4.068 4.119 -0.051 RESID 46 (Q): C 179.014 179.014 178.326 0.688 RESID 46 (Q): CA 58.903 58.903 57.133 1.770 RESID 46 (Q): CB 28.250 28.250 27.677 0.573 RESID 46 (Q): H 8.238 8.238 8.123 0.115 RESID 47 (S): N 115.959 115.959 116.457 -0.498 RESID 47 (S): HA 4.261 4.261 4.221 0.040 RESID 47 (S): C 177.483 177.483 175.909 1.574 RESID 47 (S): CA 61.526 61.526 61.374 0.152 RESID 47 (S): CB 62.842 62.842 62.773 0.069 RESID 47 (S): H 8.223 8.223 7.726 0.497 RESID 48 (M): N 121.963 121.963 118.571 3.392 RESID 48 (M): HA 4.110 4.110 4.383 -0.273 RESID 48 (M): C 177.798 177.798 178.218 -0.420 RESID 48 (M): CA 57.531 57.531 57.484 0.047 RESID 48 (M): CB 31.169 31.169 31.931 -0.762 RESID 48 (M): H 8.245 8.245 7.443 0.802 RESID 49 (V): N 119.045 119.045 121.580 -2.535 RESID 49 (V): HA 3.300 3.300 3.553 -0.253 RESID 49 (V): C 177.910 177.910 178.362 -0.452 RESID 49 (V): CA 67.811 67.811 66.275 1.536 RESID 49 (V): CB 31.370 31.370 31.240 0.130 RESID 49 (V): H 7.809 7.809 7.517 0.292 RESID 50 (Q): N 118.357 118.357 117.626 0.731 RESID 50 (Q): HA 4.091 4.091 4.118 -0.027 RESID 50 (Q): C 179.449 179.449 178.658 0.791 RESID 50 (Q): CA 59.056 59.056 57.842 1.214 RESID 50 (Q): CB 28.020 28.020 27.673 0.347 RESID 50 (Q): H 8.225 8.225 8.423 -0.198 RESID 51 (S): N 117.253 117.253 116.517 0.736 RESID 51 (S): HA 4.235 4.235 4.273 -0.038 RESID 51 (S): C 176.374 176.374 176.240 0.134 RESID 51 (S): CA 62.752 62.752 61.331 1.421 RESID 51 (S): CB 62.963 62.963 62.575 0.389 RESID 51 (S): H 8.328 8.328 7.452 0.876 RESID 52 (I): N 123.114 123.114 122.580 0.534 RESID 52 (I): HA 3.599 3.599 3.604 -0.005 RESID 52 (I): C 178.684 178.684 177.498 1.186 RESID 52 (I): CA 64.736 64.736 65.078 -0.342 RESID 52 (I): CB 37.838 37.838 37.223 0.615 RESID 52 (I): H 8.147 8.147 7.509 0.638 RESID 53 (Q): N 120.011 120.011 118.887 1.124 RESID 53 (Q): HA 3.946 3.946 3.934 0.012 RESID 53 (Q): C 179.014 179.014 178.368 0.646 RESID 53 (Q): CA 59.501 59.501 59.093 0.408 RESID 53 (Q): CB 27.901 27.901 27.936 -0.035 RESID 53 (Q): H 8.583 8.583 8.037 0.546 RESID 54 (S): N 115.479 115.479 114.787 0.692 RESID 54 (S): HA 4.302 4.302 4.336 -0.034 RESID 54 (S): C 176.822 176.822 176.481 0.341 RESID 54 (S): CA 61.492 61.492 60.617 0.875 RESID 54 (S): CB 62.880 62.880 63.062 -0.182 RESID 54 (S): H 8.271 8.271 7.617 0.654 RESID 55 (L): N 121.519 121.519 123.766 -2.247 RESID 55 (L): HA 4.068 4.068 3.998 0.070 RESID 55 (L): C 179.434 179.434 177.719 1.715 RESID 55 (L): CA 57.793 57.793 58.189 -0.396 RESID 55 (L): CB 42.245 42.245 41.712 0.533 RESID 55 (L): H 7.974 7.974 7.912 0.062 RESID 56 (A): N 121.040 121.040 118.406 2.634 RESID 56 (A): HA 4.228 4.228 4.563 -0.335 RESID 56 (A): C 180.530 180.530 178.326 2.204 RESID 56 (A): CA 54.331 54.331 53.410 0.921 RESID 56 (A): CB 18.075 18.075 18.811 -0.735 RESID 56 (A): H 8.032 8.032 8.186 -0.154 RESID 57 (A): N 121.325 121.325 120.304 1.021 RESID 57 (A): HA 4.219 4.219 4.330 -0.111 RESID 57 (A): C 179.344 179.344 179.023 0.321 RESID 57 (A): CA 54.446 54.446 53.824 0.622 RESID 57 (A): CB 18.470 18.470 19.266 -0.796 RESID 57 (A): H 8.030 8.030 7.376 0.654 RESID 58 (Q): N 114.257 114.257 117.177 -2.920 RESID 58 (Q): HA 4.356 4.356 4.366 -0.010 RESID 58 (Q): C 176.612 176.612 176.446 0.166 RESID 58 (Q): CA 55.957 55.957 55.610 0.347 RESID 58 (Q): CB 29.767 29.767 29.469 0.298 RESID 58 (Q): H 7.751 7.751 8.429 -0.678 RESID 59 (G): N 108.304 108.304 108.021 0.283 RESID 59 (G): C 174.856 174.856 174.713 0.143 RESID 59 (G): CA 46.197 46.197 45.455 0.742 RESID 59 (G): H 7.910 7.910 7.824 0.086 RESID 60 (R): N 118.258 118.258 117.141 1.117 RESID 60 (R): HA 4.553 4.553 4.460 0.093 RESID 60 (R): C 175.847 175.847 175.816 0.031 RESID 60 (R): CA 55.658 55.658 54.608 1.050 RESID 60 (R): CB 31.714 31.714 30.979 0.735 RESID 60 (R): H 8.108 8.108 8.000 0.108 RESID 61 (T): N 115.924 115.924 118.441 -2.517 RESID 61 (T): HA 4.785 4.785 4.207 0.578 RESID 61 (T): C 173.654 173.654 173.949 -0.295 RESID 61 (T): CA 63.140 63.140 63.973 -0.833 RESID 61 (T): CB 68.602 68.602 68.468 0.134 RESID 61 (T): H 7.970 7.970 7.912 0.058 RESID 62 (S): N 119.666 119.666 123.130 -3.464 RESID 62 (S): HA 4.902 4.902 4.962 -0.060 RESID 62 (S): C 173.207 173.207 173.591 -0.384 RESID 62 (S): CA 56.193 56.193 55.173 1.020 RESID 62 (S): CB 63.781 63.781 63.843 -0.062 RESID 62 (S): H 7.788 7.788 7.819 -0.031 RESID 63 (P): HA 4.313 4.313 4.159 0.154 RESID 63 (P): CA 65.746 65.746 65.786 -0.040 RESID 63 (P): CB 32.147 32.147 31.961 0.186 RESID 64 (N): HA 4.550 4.550 4.432 0.118 RESID 64 (N): CA 56.202 56.202 56.184 0.018 RESID 64 (N): CB 38.000 38.000 38.395 -0.395 RESID 65 (K): N 120.530 120.530 119.890 0.640 RESID 65 (K): HA 4.197 4.197 4.068 0.129 RESID 65 (K): C 178.999 178.999 178.953 0.046 RESID 65 (K): CA 58.250 58.250 59.072 -0.822 RESID 65 (K): CB 32.498 32.498 32.429 0.069 RESID 65 (K): H 7.770 7.770 7.607 0.163 RESID 66 (L): N 118.804 118.804 120.369 -1.565 RESID 66 (L): HA 4.070 4.070 4.038 0.032 RESID 66 (L): C 178.928 178.928 179.173 -0.245 RESID 66 (L): CA 57.928 57.928 57.913 0.015 RESID 66 (L): CB 41.329 41.329 41.597 -0.268 RESID 66 (L): H 7.932 7.932 8.190 -0.258 RESID 67 (Q): N 119.307 119.307 118.871 0.436 RESID 67 (Q): HA 4.224 4.224 4.003 0.221 RESID 67 (Q): C 178.789 178.789 178.247 0.542 RESID 67 (Q): CA 58.862 58.862 59.194 -0.332 RESID 67 (Q): CB 28.052 28.052 28.750 -0.698 RESID 67 (Q): H 8.160 8.160 8.632 -0.472 RESID 68 (A): N 122.124 122.124 122.573 -0.449 RESID 68 (A): HA 4.190 4.190 4.144 0.046 RESID 68 (A): C 180.320 180.320 179.557 0.763 RESID 68 (A): CA 55.282 55.282 54.965 0.317 RESID 68 (A): CB 18.251 18.251 18.471 -0.220 RESID 68 (A): H 7.844 7.844 7.545 0.299 RESID 69 (L): N 119.481 119.481 118.603 0.878 RESID 69 (L): HA 3.912 3.912 3.729 0.183 RESID 69 (L): C 178.864 178.864 178.843 0.021 RESID 69 (L): CA 57.904 57.904 57.911 -0.007 RESID 69 (L): CB 41.052 41.052 40.872 0.180 RESID 69 (L): H 7.819 7.819 8.540 -0.721 RESID 70 (N): N 119.633 119.633 118.438 1.195 RESID 70 (N): HA 4.553 4.553 4.722 -0.169 RESID 70 (N): C 177.483 177.483 177.768 -0.285 RESID 70 (N): CA 57.125 57.125 56.993 0.132 RESID 70 (N): CB 38.392 38.392 38.651 -0.259 RESID 70 (N): H 8.265 8.265 8.213 0.052 RESID 71 (M): N 118.024 118.024 119.431 -1.407 RESID 71 (M): HA 4.201 4.201 4.332 -0.131 RESID 71 (M): C 178.279 178.279 178.513 -0.234 RESID 71 (M): CA 59.445 59.445 59.081 0.364 RESID 71 (M): CB 32.313 32.313 32.716 -0.403 RESID 71 (M): H 8.098 8.098 7.562 0.536 RESID 72 (R): N 121.985 121.985 119.604 2.381 RESID 72 (R): HA 3.981 3.981 4.051 -0.070 RESID 72 (R): C 179.059 179.059 179.372 -0.313 RESID 72 (R): CA 59.058 59.058 57.725 1.333 RESID 72 (R): CB 30.120 30.120 29.057 1.063 RESID 72 (R): H 8.292 8.292 8.554 -0.262 RESID 73 (F): N 122.085 122.085 122.137 -0.052 RESID 73 (F): HA 4.529 4.529 4.136 0.393 RESID 73 (F): C 177.258 177.258 176.956 0.302 RESID 73 (F): CA 59.248 59.248 60.389 -1.141 RESID 73 (F): CB 39.527 39.527 38.608 0.920 RESID 73 (F): H 8.703 8.703 8.645 0.058 RESID 74 (A): N 119.273 119.273 121.255 -1.982 RESID 74 (A): HA 3.764 3.764 3.584 0.180 RESID 74 (A): C 179.374 179.374 179.275 0.099 RESID 74 (A): CA 55.324 55.324 55.029 0.295 RESID 74 (A): CB 20.509 20.509 18.295 2.214 RESID 74 (A): H 8.598 8.598 7.942 0.656 RESID 75 (S): N 113.611 113.611 112.053 1.558 RESID 75 (S): HA 3.636 3.636 4.104 -0.468 RESID 75 (S): CA 61.936 61.936 60.419 1.517 RESID 75 (S): CB 61.869 61.869 61.981 -0.112 RESID 75 (S): H 8.780 8.780 8.050 0.730 RESID 76 (S): N 119.013 119.013 119.289 -0.276 RESID 76 (S): HA 4.310 4.310 4.174 0.136 RESID 76 (S): CA 62.536 62.536 61.391 1.145 RESID 76 (S): CB 62.943 62.943 62.574 0.369 RESID 76 (S): H 8.210 8.210 7.639 0.571 RESID 77 (M): N 120.105 120.105 121.566 -1.461 RESID 77 (M): HA 4.027 4.027 4.167 -0.140 RESID 77 (M): C 178.354 178.354 177.927 0.427 RESID 77 (M): CA 59.954 59.954 57.958 1.996 RESID 77 (M): CB 34.616 34.616 31.820 2.796 RESID 77 (M): H 8.005 8.005 7.326 0.679 RESID 78 (A): N 121.530 121.530 123.061 -1.531 RESID 78 (A): HA 3.933 3.933 4.058 -0.125 RESID 78 (A): C 178.354 178.354 179.826 -1.472 RESID 78 (A): CA 55.427 55.427 55.490 -0.063 RESID 78 (A): CB 20.344 20.344 17.884 2.460 RESID 78 (A): H 8.550 8.550 7.634 0.916 RESID 79 (E): N 117.137 117.137 117.752 -0.615 RESID 79 (E): HA 3.919 3.919 4.072 -0.153 RESID 79 (E): C 178.894 178.894 178.635 0.259 RESID 79 (E): CA 59.445 59.445 59.215 0.230 RESID 79 (E): CB 29.895 29.895 29.509 0.386 RESID 79 (E): H 7.737 7.737 8.027 -0.290 RESID 80 (I): N 118.063 118.063 118.211 -0.148 RESID 80 (I): HA 3.932 3.932 4.009 -0.077 RESID 80 (I): C 179.014 179.014 178.327 0.687 RESID 80 (I): CA 63.727 63.727 64.186 -0.459 RESID 80 (I): CB 38.208 38.208 38.362 -0.154 RESID 80 (I): H 7.239 7.239 7.225 0.014 RESID 81 (A): N 121.494 121.494 122.608 -1.114 RESID 81 (A): HA 3.961 3.961 4.392 -0.431 RESID 81 (A): C 177.258 177.258 178.599 -1.341 RESID 81 (A): CA 54.668 54.668 54.337 0.331 RESID 81 (A): CB 17.887 17.887 18.664 -0.777 RESID 81 (A): H 8.495 8.495 8.636 -0.141 RESID 82 (A): N 116.416 116.416 119.046 -2.630 RESID 82 (A): HA 4.316 4.316 4.111 0.205 RESID 82 (A): C 177.693 177.693 177.657 0.036 RESID 82 (A): CA 52.630 52.630 53.265 -0.635 RESID 82 (A): CB 19.224 19.224 18.922 0.302 RESID 82 (A): H 8.034 8.034 7.813 0.221 RESID 83 (S): N 112.672 112.672 115.188 -2.516 RESID 83 (S): HA 4.299 4.299 4.459 -0.160 RESID 83 (S): C 174.856 174.856 175.383 -0.527 RESID 83 (S): CA 59.329 59.329 56.682 2.647 RESID 83 (S): CB 63.943 63.943 62.321 1.623 RESID 83 (S): H 7.437 7.437 7.657 -0.220 RESID 84 (E): N 122.890 122.890 127.728 -4.838 RESID 84 (E): HA 4.420 4.420 4.001 0.419 RESID 84 (E): C 176.597 176.597 178.056 -1.459 RESID 84 (E): CA 56.586 56.586 58.983 -2.397 RESID 84 (E): CB 30.648 30.648 29.195 1.453 RESID 84 (E): H 8.245 8.245 8.444 -0.199 RESID 85 (E): N 122.062 122.062 120.005 2.057 RESID 85 (E): HA 4.285 4.285 4.072 0.213 RESID 85 (E): C 177.258 177.258 178.441 -1.183 RESID 85 (E): CA 57.128 57.128 57.616 -0.488 RESID 85 (E): CB 30.121 30.121 29.094 1.027 RESID 85 (E): H 8.477 8.477 8.441 0.036 RESID 86 (G): N 110.431 110.431 104.407 6.024 RESID 86 (G): C 174.856 174.856 174.155 0.701 RESID 86 (G): CA 45.654 45.654 45.369 0.285 RESID 86 (G): H 8.563 8.563 8.100 0.463 RESID 87 (G): N 108.508 108.508 106.355 2.153 RESID 87 (G): C 174.436 174.436 174.283 0.153 RESID 87 (G): CA 45.396 45.396 44.843 0.553 RESID 87 (G): H 8.274 8.274 7.595 0.679 RESID 88 (G): N 107.821 107.821 109.924 -2.103 RESID 88 (G): C 173.325 173.325 174.021 -0.696 RESID 88 (G): CA 44.814 44.814 45.627 -0.813 RESID 88 (G): H 8.105 8.105 8.263 -0.158 RESID 89 (S): N 115.747 115.747 116.176 -0.429 RESID 89 (S): HA 4.582 4.582 4.548 0.034 RESID 89 (S): C 175.066 175.066 175.389 -0.323 RESID 89 (S): CA 57.256 57.256 56.426 0.830 RESID 89 (S): CB 65.130 65.130 64.185 0.945 RESID 89 (S): H 8.476 8.476 7.808 0.668 RESID 90 (L): N 124.735 124.735 125.245 -0.510 RESID 90 (L): HA 4.106 4.106 4.503 -0.397 RESID 90 (L): C 179.434 179.434 177.444 1.990 RESID 90 (L): CA 58.434 58.434 56.570 1.864 RESID 90 (L): CB 41.377 41.377 42.924 -1.547 RESID 90 (L): H 8.860 8.860 8.657 0.203 RESID 91 (S): N 113.851 113.851 115.358 -1.507 RESID 91 (S): C 177.325 177.325 176.219 1.106 RESID 91 (S): CA 61.261 61.261 61.173 0.088 RESID 91 (S): CB 62.010 62.010 62.619 -0.609 RESID 91 (S): H 8.537 8.537 7.975 0.562 RESID 92 (T): N 120.889 120.889 118.521 2.368 RESID 92 (T): HA 3.993 3.993 4.037 -0.044 RESID 92 (T): C 176.162 176.162 176.408 -0.246 RESID 92 (T): CA 66.467 66.467 66.800 -0.333 RESID 92 (T): CB 68.285 68.285 68.540 -0.255 RESID 92 (T): H 7.795 7.795 7.718 0.077 RESID 93 (K): N 120.210 120.210 122.024 -1.814 RESID 93 (K): HA 3.798 3.798 4.008 -0.210 RESID 93 (K): CA 61.044 61.044 59.774 1.270 RESID 93 (K): CB 33.470 33.470 32.230 1.240 RESID 93 (K): H 8.098 8.098 7.264 0.834 RESID 94 (T): N 111.485 111.485 113.218 -1.733 RESID 94 (T): HA 3.936 3.936 4.095 -0.159 RESID 94 (T): C 177.033 177.033 177.171 -0.138 RESID 94 (T): CA 66.974 66.974 66.247 0.727 RESID 94 (T): CB 68.013 68.013 68.502 -0.489 RESID 94 (T): H 8.891 8.891 8.100 0.791 RESID 95 (S): N 118.938 118.938 117.889 1.049 RESID 95 (S): HA 4.394 4.394 4.228 0.166 RESID 95 (S): C 177.828 177.828 176.642 1.186 RESID 95 (S): CA 61.990 61.990 62.228 -0.238 RESID 95 (S): CB 62.580 62.580 63.020 -0.440 RESID 95 (S): H 8.118 8.118 7.870 0.248 RESID 96 (S): N 121.520 121.520 118.188 3.332 RESID 96 (S): HA 4.457 4.457 4.308 0.149 RESID 96 (S): CA 62.695 62.695 61.593 1.103 RESID 96 (S): CB 62.796 62.796 62.991 -0.195 RESID 96 (S): H 8.603 8.603 7.656 0.947 RESID 97 (I): N 122.420 122.420 124.253 -1.833 RESID 97 (I): HA 3.792 3.792 3.830 -0.038 RESID 97 (I): C 177.693 177.693 177.940 -0.247 RESID 97 (I): CA 66.722 66.722 65.837 0.885 RESID 97 (I): CB 38.645 38.645 37.717 0.928 RESID 97 (I): H 8.516 8.516 8.596 -0.080 RESID 98 (A): N 122.031 122.031 121.232 0.799 RESID 98 (A): HA 4.063 4.063 4.098 -0.035 RESID 98 (A): C 180.740 180.740 179.691 1.049 RESID 98 (A): CA 56.158 56.158 55.310 0.848 RESID 98 (A): CB 18.347 18.347 18.073 0.275 RESID 98 (A): H 8.437 8.437 7.872 0.565 RESID 99 (S): N 115.676 115.676 114.846 0.830 RESID 99 (S): HA 4.369 4.369 4.246 0.123 RESID 99 (S): C 177.168 177.168 176.594 0.574 RESID 99 (S): CA 61.959 61.959 61.041 0.918 RESID 99 (S): CB 63.160 63.160 62.852 0.308 RESID 99 (S): H 8.611 8.611 7.795 0.816 RESID 100 (A): N 124.275 124.275 124.139 0.136 RESID 100 (A): HA 4.243 4.243 3.999 0.244 RESID 100 (A): C 181.851 181.851 179.373 2.478 RESID 100 (A): CA 55.321 55.321 54.998 0.323 RESID 100 (A): CB 18.479 18.479 18.177 0.301 RESID 100 (A): H 8.973 8.973 8.309 0.664 RESID 101 (M): N 118.986 118.986 118.986 0.000 RESID 101 (M): HA 4.063 4.063 4.272 -0.209 RESID 101 (M): C 177.483 177.483 178.314 -0.831 RESID 101 (M): CA 60.999 60.999 59.785 1.214 RESID 101 (M): CB 34.583 34.583 33.080 1.503 RESID 101 (M): H 9.072 9.072 8.741 0.331 RESID 102 (S): N 116.650 116.650 115.150 1.500 RESID 102 (S): HA 4.370 4.370 4.264 0.106 RESID 102 (S): C 176.357 176.357 176.782 -0.425 RESID 102 (S): CA 63.278 63.278 62.231 1.047 RESID 102 (S): CB 62.523 62.523 63.198 -0.675 RESID 102 (S): H 8.673 8.673 8.342 0.331 RESID 103 (N): N 118.060 118.060 120.383 -2.323 RESID 103 (N): HA 4.477 4.477 4.526 -0.049 RESID 103 (N): C 176.603 176.603 177.501 -0.898 RESID 103 (N): CA 56.564 56.564 55.915 0.649 RESID 103 (N): CB 38.362 38.362 38.346 0.016 RESID 103 (N): H 8.098 8.098 7.954 0.144 RESID 104 (A): N 122.235 122.235 122.479 -0.244 RESID 104 (A): HA 4.255 4.255 4.185 0.070 RESID 104 (A): C 181.701 181.701 180.364 1.337 RESID 104 (A): CA 54.815 54.815 54.676 0.139 RESID 104 (A): CB 18.177 18.177 18.246 -0.069 RESID 104 (A): H 7.919 7.919 8.099 -0.180 RESID 105 (F): N 119.159 119.159 120.476 -1.317 RESID 105 (F): HA 4.401 4.401 4.741 -0.340 RESID 105 (F): C 179.224 179.224 177.703 1.521 RESID 105 (F): CA 63.744 63.744 59.882 3.862 RESID 105 (F): CB 39.417 39.417 39.621 -0.204 RESID 105 (F): H 8.615 8.615 8.241 0.374 RESID 106 (L): N 121.765 121.765 117.683 4.082 RESID 106 (L): HA 3.741 3.741 4.013 -0.272 RESID 106 (L): C 179.074 179.074 178.739 0.335 RESID 106 (L): CA 59.086 59.086 57.681 1.405 RESID 106 (L): CB 41.265 41.265 41.660 -0.395 RESID 106 (L): H 8.259 8.259 7.972 0.287 RESID 107 (Q): N 114.755 114.755 116.478 -1.723 RESID 107 (Q): HA 4.189 4.189 4.319 -0.130 RESID 107 (Q): C 176.822 176.822 177.377 -0.555 RESID 107 (Q): CA 57.461 57.461 57.646 -0.185 RESID 107 (Q): CB 29.393 29.393 28.613 0.780 RESID 107 (Q): H 8.176 8.176 7.862 0.314 RESID 108 (T): N 108.074 108.074 109.839 -1.765 RESID 108 (T): HA 4.517 4.517 4.458 0.059 RESID 108 (T): C 175.952 175.952 175.721 0.231 RESID 108 (T): CA 62.526 62.526 63.462 -0.936 RESID 108 (T): CB 70.320 70.320 70.376 -0.056 RESID 108 (T): H 7.740 7.740 7.598 0.142 RESID 109 (T): N 113.029 113.029 113.371 -0.342 RESID 109 (T): HA 4.620 4.620 4.322 0.298 RESID 109 (T): C 176.162 176.162 174.652 1.510 RESID 109 (T): CA 62.255 62.255 61.660 0.595 RESID 109 (T): CB 70.768 70.768 69.492 1.276 RESID 109 (T): H 8.869 8.869 7.686 1.183 RESID 110 (G): N 109.433 109.433 110.972 -1.539 RESID 110 (G): C 172.889 172.889 173.320 -0.431 RESID 110 (G): CA 45.555 45.555 45.958 -0.403 RESID 110 (G): H 8.298 8.298 7.730 0.568 RESID 111 (V): N 119.167 119.167 118.372 0.795 RESID 111 (V): HA 4.266 4.266 4.270 -0.004 RESID 111 (V): C 174.421 174.421 174.706 -0.285 RESID 111 (V): CA 60.783 60.783 60.091 0.692 RESID 111 (V): CB 35.394 35.394 35.329 0.065 RESID 111 (V): H 7.786 7.786 7.186 0.600 RESID 112 (V): N 124.920 124.920 122.399 2.521 RESID 112 (V): HA 3.251 3.251 4.404 -1.153 RESID 112 (V): C 174.646 174.646 175.221 -0.575 RESID 112 (V): CA 64.409 64.409 61.296 3.113 RESID 112 (V): CB 32.626 32.626 32.832 -0.206 RESID 112 (V): H 8.721 8.721 8.347 0.374 RESID 113 (N): HA 4.505 4.505 4.794 -0.289 RESID 113 (N): CA 50.080 50.080 51.683 -1.603 RESID 113 (N): CB 36.910 36.910 37.839 -0.929 RESID 114 (Q): N 123.939 123.939 127.002 -3.063 RESID 114 (Q): HA 3.944 3.944 4.244 -0.300 RESID 114 (Q): C 174.811 174.811 174.956 -0.145 RESID 114 (Q): CA 59.348 59.348 60.364 -1.016 RESID 114 (Q): CB 26.505 26.505 26.969 -0.464 RESID 114 (Q): H 8.368 8.368 8.100 0.268 RESID 115 (P): HA 4.243 4.243 4.114 0.129 RESID 115 (P): CA 66.602 66.602 66.236 0.366 RESID 115 (P): CB 31.215 31.215 31.302 -0.087 RESID 116 (F): N 117.612 117.612 115.357 2.255 RESID 116 (F): HA 4.209 4.209 4.659 -0.450 RESID 116 (F): C 176.597 176.597 178.381 -1.784 RESID 116 (F): CA 61.261 61.261 61.442 -0.181 RESID 116 (F): CB 39.506 39.506 38.989 0.517 RESID 116 (F): H 7.249 7.249 8.189 -0.940 RESID 117 (I): N 119.233 119.233 120.891 -1.658 RESID 117 (I): HA 3.537 3.537 3.710 -0.173 RESID 117 (I): C 178.789 178.789 178.052 0.737 RESID 117 (I): CA 65.677 65.677 65.346 0.331 RESID 117 (I): CB 38.125 38.125 37.443 0.682 RESID 117 (I): H 7.652 7.652 7.727 -0.075 RESID 118 (N): N 119.875 119.875 119.384 0.491 RESID 118 (N): HA 4.304 4.304 4.531 -0.227 RESID 118 (N): C 177.033 177.033 178.041 -1.008 RESID 118 (N): CA 55.716 55.716 56.070 -0.354 RESID 118 (N): CB 37.423 37.423 37.809 -0.386 RESID 118 (N): H 8.975 8.975 8.501 0.474 RESID 119 (E): N 121.029 121.029 120.987 0.042 RESID 119 (E): HA 4.026 4.026 4.027 -0.001 RESID 119 (E): C 178.564 178.564 179.140 -0.576 RESID 119 (E): CA 59.426 59.426 59.236 0.190 RESID 119 (E): CB 29.646 29.646 29.672 -0.026 RESID 119 (E): H 8.120 8.120 7.619 0.501 RESID 120 (I): N 117.654 117.654 119.515 -1.861 RESID 120 (I): HA 3.734 3.734 3.858 -0.124 RESID 120 (I): C 178.279 178.279 178.107 0.172 RESID 120 (I): CA 62.756 62.756 65.225 -2.469 RESID 120 (I): CB 35.645 35.645 38.034 -2.389 RESID 120 (I): H 8.077 8.077 8.404 -0.327 RESID 121 (T): N 112.585 112.585 113.898 -1.313 RESID 121 (T): HA 3.753 3.753 3.915 -0.162 RESID 121 (T): C 177.258 177.258 176.850 0.408 RESID 121 (T): CA 67.090 67.090 66.303 0.787 RESID 121 (T): CB 68.254 68.254 68.514 -0.260 RESID 121 (T): H 8.640 8.640 8.025 0.615 RESID 122 (Q): N 123.063 123.063 120.719 2.344 RESID 122 (Q): HA 4.091 4.091 4.145 -0.054 RESID 122 (Q): C 179.014 179.014 178.700 0.314 RESID 122 (Q): CA 59.192 59.192 58.285 0.907 RESID 122 (Q): CB 28.020 28.020 28.078 -0.058 RESID 122 (Q): H 8.111 8.111 7.682 0.429 RESID 123 (L): N 120.494 120.494 120.167 0.327 RESID 123 (L): HA 3.841 3.841 4.058 -0.217 RESID 123 (L): C 178.354 178.354 179.143 -0.789 RESID 123 (L): CA 58.005 58.005 57.796 0.209 RESID 123 (L): CB 42.580 42.580 41.634 0.946 RESID 123 (L): H 8.131 8.131 7.594 0.537 RESID 124 (V): N 118.543 118.543 121.196 -2.653 RESID 124 (V): HA 3.560 3.560 3.769 -0.209 RESID 124 (V): C 177.453 177.453 178.551 -1.098 RESID 124 (V): CA 67.297 67.297 66.987 0.310 RESID 124 (V): CB 31.526 31.526 31.219 0.307 RESID 124 (V): H 8.732 8.732 8.642 0.090 RESID 125 (S): N 112.449 112.449 115.134 -2.685 RESID 125 (S): HA 4.044 4.044 4.045 -0.001 RESID 125 (S): C 175.937 175.937 176.824 -0.887 RESID 125 (S): CA 62.356 62.356 61.736 0.620 RESID 125 (S): CB 62.890 62.890 62.964 -0.074 RESID 125 (S): H 7.863 7.863 7.652 0.211 RESID 126 (M): N 120.797 120.797 121.806 -1.009 RESID 126 (M): HA 4.051 4.051 4.033 0.018 RESID 126 (M): C 179.254 179.254 178.040 1.214 RESID 126 (M): CA 58.939 58.939 59.064 -0.125 RESID 126 (M): CB 32.625 32.625 32.578 0.047 RESID 126 (M): H 8.033 8.033 7.807 0.226 RESID 127 (F): N 118.244 118.244 117.990 0.254 RESID 127 (F): HA 4.398 4.398 4.161 0.237 RESID 127 (F): C 178.128 178.128 177.642 0.486 RESID 127 (F): CA 59.991 59.991 61.372 -1.381 RESID 127 (F): CB 38.584 38.584 38.386 0.197 RESID 127 (F): H 8.753 8.753 8.622 0.131 RESID 128 (A): N 120.518 120.518 121.499 -0.981 RESID 128 (A): HA 4.152 4.152 4.103 0.049 RESID 128 (A): C 178.789 178.789 180.327 -1.538 RESID 128 (A): CA 54.570 54.570 54.752 -0.182 RESID 128 (A): CB 19.373 19.373 18.478 0.895 RESID 128 (A): H 8.681 8.681 8.491 0.190 RESID 129 (Q): N 115.315 115.315 118.641 -3.326 RESID 129 (Q): HA 4.197 4.197 4.079 0.118 RESID 129 (Q): C 177.258 177.258 178.042 -0.784 RESID 129 (Q): CA 57.519 57.519 58.405 -0.886 RESID 129 (Q): CB 29.271 29.271 28.709 0.562 RESID 129 (Q): H 7.835 7.835 8.034 -0.199 RESID 130 (A): N 121.556 121.556 119.567 1.989 RESID 130 (A): HA 4.285 4.285 4.361 -0.076 RESID 130 (A): C 178.564 178.564 178.549 0.015 RESID 130 (A): CA 53.823 53.823 53.458 0.365 RESID 130 (A): CB 19.058 19.058 18.653 0.405 RESID 130 (A): H 7.758 7.758 8.006 -0.248 RESID 131 (G): N 105.780 105.780 105.067 0.713 RESID 131 (G): C 173.970 173.970 174.950 -0.980 RESID 131 (G): CA 45.702 45.702 45.752 -0.050 RESID 131 (G): H 8.222 8.222 7.797 0.425 RESID 132 (M): N 118.358 118.358 119.769 -1.411 RESID 132 (M): HA 4.540 4.540 4.386 0.154 RESID 132 (M): C 175.952 175.952 176.905 -0.953 RESID 132 (M): CA 55.611 55.611 57.575 -1.964 RESID 132 (M): CB 33.473 33.473 33.700 -0.228 RESID 132 (M): H 7.763 7.763 7.431 0.332 RESID 133 (N): N 119.002 119.002 118.171 0.831 RESID 133 (N): HA 4.725 4.725 4.846 -0.121 RESID 133 (N): C 174.646 174.646 174.001 0.645 RESID 133 (N): CA 53.512 53.512 52.395 1.117 RESID 133 (N): CB 39.301 39.301 40.492 -1.191 RESID 133 (N): H 8.289 8.289 7.963 0.326 RESID 134 (D): N 120.907 120.907 124.903 -3.996 RESID 134 (D): HA 4.659 4.659 4.606 0.053 RESID 134 (D): C 176.162 176.162 175.933 0.229 RESID 134 (D): CA 54.379 54.379 55.376 -0.997 RESID 134 (D): CB 41.291 41.291 39.949 1.342 RESID 134 (D): H 8.364 8.364 8.682 -0.318 RESID 135 (V): N 119.971 119.971 122.224 -2.253 RESID 135 (V): HA 4.214 4.214 4.224 -0.010 RESID 135 (V): C 176.162 176.162 175.909 0.253 RESID 135 (V): CA 62.157 62.157 62.811 -0.654 RESID 135 (V): CB 32.644 32.644 32.223 0.421 RESID 135 (V): H 8.118 8.118 8.042 0.076 RESID 136 (S): N 119.918 119.918 115.634 4.284 RESID 136 (S): HA 4.462 4.462 4.545 -0.083 RESID 136 (S): C 173.325 173.325 174.157 -0.832 RESID 136 (S): CA 58.342 58.342 58.131 0.211 RESID 136 (S): CB 64.041 64.041 62.917 1.124 RESID 136 (S): H 8.410 8.410 8.158 0.252 N HA C CA CB H RESID 4 (N): 3.710 -0.141 3.870 0.055 1.821 -0.006 RESID 6 (H): ----- 0.008 ----- -0.442 -1.030 ----- RESID 7 (T): -5.159 -0.338 0.613 0.848 0.852 -0.404 RESID 8 (T): -7.741 -0.061 -0.121 -1.221 -1.107 -0.077 RESID 9 (P): ----- -0.179 ----- -1.226 -0.288 ----- RESID 10 (W): -4.978 0.282 -0.966 -1.820 2.664 -0.520 RESID 11 (T): -7.565 -0.218 -0.632 0.053 0.199 -0.249 RESID 12 (N): -1.664 -0.047 -0.938 0.993 0.461 -0.183 RESID 13 (P): ----- -0.189 ----- 0.031 0.288 ----- RESID 14 (G): 2.108 ----- -0.069 0.006 ----- -0.447 RESID 15 (L): 1.119 0.109 0.080 0.768 0.027 0.569 RESID 16 (A): -1.038 -0.119 -0.169 0.635 1.195 -0.078 RESID 17 (E): -1.858 -0.018 -1.106 -0.159 0.178 -0.219 RESID 18 (N): 0.153 0.056 0.582 -0.047 -0.178 -0.093 RESID 19 (F): -0.752 -0.426 -0.596 0.655 0.287 1.054 RESID 20 (M): 1.671 0.388 0.234 0.543 1.173 0.626 RESID 21 (N): -1.050 0.077 0.237 -0.783 -0.555 -0.059 RESID 22 (S): 0.728 -0.068 1.748 1.792 -0.050 -0.340 RESID 23 (F): 0.774 -0.124 -1.461 -0.616 -0.011 1.110 RESID 24 (M): 1.145 0.219 1.232 -0.144 -0.483 0.423 RESID 25 (Q): 3.514 -0.081 2.079 1.196 -0.173 0.460 RESID 26 (G): 2.909 ----- 0.827 1.677 ----- 0.689 RESID 27 (L): -0.580 -0.344 0.439 1.059 0.315 0.845 RESID 28 (S): -3.836 -0.099 -1.059 0.608 0.309 -0.373 RESID 29 (S): -0.896 0.219 0.073 -0.375 0.589 -0.041 RESID 30 (M): -0.052 0.055 -0.956 1.989 0.275 0.026 RESID 31 (P): ----- 0.143 ----- -1.040 0.815 ----- RESID 32 (G): 0.114 ----- -0.769 0.626 ----- -0.146 RESID 33 (F): -0.625 -0.075 2.237 0.216 -1.144 0.341 RESID 34 (T): 0.647 -0.181 -0.215 1.831 -0.747 0.716 RESID 35 (A): -2.550 -0.091 1.044 0.570 -0.526 0.089 RESID 36 (S): -0.636 0.145 0.490 0.300 -0.464 0.487 RESID 37 (Q): 1.052 0.194 0.375 -0.445 0.447 0.037 RESID 38 (L): -0.737 -0.124 0.959 -0.595 -0.499 0.329 RESID 39 (D): 1.499 0.157 0.896 -0.432 -0.688 -0.023 RESID 40 (D): 1.544 0.084 1.139 0.255 -0.681 -0.003 RESID 41 (M): 0.706 0.231 -0.081 -1.759 -1.270 0.465 RESID 42 (S): 1.826 0.116 0.550 0.009 -0.296 -0.098 RESID 43 (T): -0.033 0.008 0.304 0.001 -0.361 0.399 RESID 44 (I): 1.913 0.148 0.792 1.598 1.478 -0.414 RESID 45 (A): 2.257 0.139 -0.455 0.755 0.534 0.327 RESID 46 (Q): 0.586 -0.051 0.688 1.770 0.573 0.115 RESID 47 (S): -0.498 0.040 1.574 0.152 0.069 0.497 RESID 48 (M): 3.392 -0.273 -0.420 0.047 -0.762 0.802 RESID 49 (V): -2.535 -0.253 -0.452 1.536 0.130 0.292 RESID 50 (Q): 0.731 -0.027 0.791 1.214 0.347 -0.198 RESID 51 (S): 0.736 -0.038 0.134 1.421 0.389 0.876 RESID 52 (I): 0.534 -0.005 1.186 -0.342 0.615 0.638 RESID 53 (Q): 1.124 0.012 0.646 0.408 -0.035 0.546 RESID 54 (S): 0.692 -0.034 0.341 0.875 -0.182 0.654 RESID 55 (L): -2.247 0.070 1.715 -0.396 0.533 0.062 RESID 56 (A): 2.634 -0.335 2.204 0.921 -0.735 -0.154 RESID 57 (A): 1.021 -0.111 0.321 0.622 -0.796 0.654 RESID 58 (Q): -2.920 -0.010 0.166 0.347 0.298 -0.678 RESID 59 (G): 0.283 ----- 0.143 0.742 ----- 0.086 RESID 60 (R): 1.117 0.093 0.031 1.050 0.735 0.108 RESID 61 (T): -2.517 0.578 -0.295 -0.833 0.134 0.058 RESID 62 (S): -3.464 -0.060 -0.384 1.020 -0.062 -0.031 RESID 63 (P): ----- 0.154 ----- -0.040 0.186 ----- RESID 64 (N): ----- 0.118 ----- 0.018 -0.395 ----- RESID 65 (K): 0.640 0.129 0.046 -0.822 0.069 0.163 RESID 66 (L): -1.565 0.032 -0.245 0.015 -0.268 -0.258 RESID 67 (Q): 0.436 0.221 0.542 -0.332 -0.698 -0.472 RESID 68 (A): -0.449 0.046 0.763 0.317 -0.220 0.299 RESID 69 (L): 0.878 0.183 0.021 -0.007 0.180 -0.721 RESID 70 (N): 1.195 -0.169 -0.285 0.132 -0.259 0.052 RESID 71 (M): -1.407 -0.131 -0.234 0.364 -0.403 0.536 RESID 72 (R): 2.381 -0.070 -0.313 1.333 1.063 -0.262 RESID 73 (F): -0.052 0.393 0.302 -1.141 0.920 0.058 RESID 74 (A): -1.982 0.180 0.099 0.295 2.214 0.656 RESID 75 (S): 1.558 -0.468 ----- 1.517 -0.112 0.730 RESID 76 (S): -0.276 0.136 ----- 1.145 0.369 0.571 RESID 77 (M): -1.461 -0.140 0.427 1.996 2.796 0.679 RESID 78 (A): -1.531 -0.125 -1.472 -0.063 2.460 0.916 RESID 79 (E): -0.615 -0.153 0.259 0.230 0.386 -0.290 RESID 80 (I): -0.148 -0.077 0.687 -0.459 -0.154 0.014 RESID 81 (A): -1.114 -0.431 -1.341 0.331 -0.777 -0.141 RESID 82 (A): -2.630 0.205 0.036 -0.635 0.302 0.221 RESID 83 (S): -2.516 -0.160 -0.527 2.647 1.623 -0.220 RESID 84 (E): -4.838 0.419 -1.459 -2.397 1.453 -0.199 RESID 85 (E): 2.057 0.213 -1.183 -0.488 1.027 0.036 RESID 86 (G): 6.024 ----- 0.701 0.285 ----- 0.463 RESID 87 (G): 2.153 ----- 0.153 0.553 ----- 0.679 RESID 88 (G): -2.103 ----- -0.696 -0.813 ----- -0.158 RESID 89 (S): -0.429 0.034 -0.323 0.830 0.945 0.668 RESID 90 (L): -0.510 -0.397 1.990 1.864 -1.547 0.203 RESID 91 (S): -1.507 ----- 1.106 0.088 -0.609 0.562 RESID 92 (T): 2.368 -0.044 -0.246 -0.333 -0.255 0.077 RESID 93 (K): -1.814 -0.210 ----- 1.270 1.240 0.834 RESID 94 (T): -1.733 -0.159 -0.138 0.727 -0.489 0.791 RESID 95 (S): 1.049 0.166 1.186 -0.238 -0.440 0.248 RESID 96 (S): 3.332 0.149 ----- 1.103 -0.195 0.947 RESID 97 (I): -1.833 -0.038 -0.247 0.885 0.928 -0.080 RESID 98 (A): 0.799 -0.035 1.049 0.848 0.275 0.565 RESID 99 (S): 0.830 0.123 0.574 0.918 0.308 0.816 RESID 100 (A): 0.136 0.244 2.478 0.323 0.301 0.664 RESID 101 (M): 0.000 -0.209 -0.831 1.214 1.503 0.331 RESID 102 (S): 1.500 0.106 -0.425 1.047 -0.675 0.331 RESID 103 (N): -2.323 -0.049 -0.898 0.649 0.016 0.144 RESID 104 (A): -0.244 0.070 1.337 0.139 -0.069 -0.180 RESID 105 (F): -1.317 -0.340 1.521 3.862 -0.204 0.374 RESID 106 (L): 4.082 -0.272 0.335 1.405 -0.395 0.287 RESID 107 (Q): -1.723 -0.130 -0.555 -0.185 0.780 0.314 RESID 108 (T): -1.765 0.059 0.231 -0.936 -0.056 0.142 RESID 109 (T): -0.342 0.298 1.510 0.595 1.276 1.183 RESID 110 (G): -1.539 ----- -0.431 -0.403 ----- 0.568 RESID 111 (V): 0.795 -0.004 -0.285 0.692 0.065 0.600 RESID 112 (V): 2.521 -1.153 -0.575 3.113 -0.206 0.374 RESID 113 (N): ----- -0.289 ----- -1.603 -0.929 ----- RESID 114 (Q): -3.063 -0.300 -0.145 -1.016 -0.464 0.268 RESID 115 (P): ----- 0.129 ----- 0.366 -0.087 ----- RESID 116 (F): 2.255 -0.450 -1.784 -0.181 0.517 -0.940 RESID 117 (I): -1.658 -0.173 0.737 0.331 0.682 -0.075 RESID 118 (N): 0.491 -0.227 -1.008 -0.354 -0.386 0.474 RESID 119 (E): 0.042 -0.001 -0.576 0.190 -0.026 0.501 RESID 120 (I): -1.861 -0.124 0.172 -2.469 -2.389 -0.327 RESID 121 (T): -1.313 -0.162 0.408 0.787 -0.260 0.615 RESID 122 (Q): 2.344 -0.054 0.314 0.907 -0.058 0.429 RESID 123 (L): 0.327 -0.217 -0.789 0.209 0.946 0.537 RESID 124 (V): -2.653 -0.209 -1.098 0.310 0.307 0.090 RESID 125 (S): -2.685 -0.001 -0.887 0.620 -0.074 0.211 RESID 126 (M): -1.009 0.018 1.214 -0.125 0.047 0.226 RESID 127 (F): 0.254 0.237 0.486 -1.381 0.197 0.131 RESID 128 (A): -0.981 0.049 -1.538 -0.182 0.895 0.190 RESID 129 (Q): -3.326 0.118 -0.784 -0.886 0.562 -0.199 RESID 130 (A): 1.989 -0.076 0.015 0.365 0.405 -0.248 RESID 131 (G): 0.713 ----- -0.980 -0.050 ----- 0.425 RESID 132 (M): -1.411 0.154 -0.953 -1.964 -0.228 0.332 RESID 133 (N): 0.831 -0.121 0.645 1.117 -1.191 0.326 RESID 134 (D): -3.996 0.053 0.229 -0.997 1.342 -0.318 RESID 135 (V): -2.253 -0.010 0.253 -0.654 0.421 0.076 RESID 136 (S): 4.284 -0.083 -0.832 0.211 1.124 0.252 DATA CS_STAT_INFO N RMS: 2.228 ppm Count: 124 Average Difference: 0.253 +/- 2.223 ppm DATA CS_STAT_INFO HA RMS: 0.243 ppm Count: 140 Average Difference: 0.001 +/- 0.244 ppm DATA CS_STAT_INFO C RMS: 0.954 ppm Count: 120 Average Difference: -0.144 +/- 0.947 ppm DATA CS_STAT_INFO CA RMS: 1.033 ppm Count: 133 Average Difference: -0.273 +/- 0.999 ppm DATA CS_STAT_INFO CB RMS: 0.836 ppm Count: 123 Average Difference: -0.164 +/- 0.823 ppm DATA CS_STAT_INFO HN RMS: 0.463 ppm Count: 124 Average Difference: -0.215 +/- 0.412 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 3 (G): CA 45.200 45.200 44.840 0.360 RESID 4 (N): N 124.083 124.083 119.643 4.440 RESID 4 (N): HA 4.530 4.530 4.573 -0.043 RESID 4 (N): C 179.449 179.449 176.766 2.683 RESID 4 (N): CA 54.803 54.803 55.491 -0.688 RESID 4 (N): CB 41.106 41.106 38.985 2.121 RESID 4 (N): H 7.981 7.981 8.079 -0.098 RESID 6 (H): HA 4.693 4.693 4.249 0.444 RESID 6 (H): CA 56.115 56.115 56.788 -0.673 RESID 6 (H): CB 31.011 31.011 27.573 3.438 RESID 7 (T): N 115.238 115.238 115.555 -0.317 RESID 7 (T): HA 4.318 4.318 4.514 -0.196 RESID 7 (T): C 173.970 173.970 173.980 -0.010 RESID 7 (T): CA 62.099 62.099 60.946 1.153 RESID 7 (T): CB 69.779 69.779 69.092 0.687 RESID 7 (T): H 8.120 8.120 7.863 0.257 RESID 8 (T): N 115.713 115.713 118.044 -2.331 RESID 8 (T): HA 4.146 4.146 4.411 -0.265 RESID 8 (T): C 172.664 172.664 173.795 -1.131 RESID 8 (T): CA 58.349 58.349 57.190 1.159 RESID 8 (T): CB 69.219 69.219 69.097 0.122 RESID 8 (T): H 7.977 7.977 7.941 0.036 RESID 9 (P): HA 3.939 3.939 4.053 -0.114 RESID 9 (P): CA 62.965 62.965 63.831 -0.866 RESID 9 (P): CB 30.610 30.610 30.184 0.426 RESID 10 (W): N 111.487 111.487 113.875 -2.388 RESID 10 (W): HA 4.899 4.899 4.662 0.237 RESID 10 (W): C 175.817 175.817 176.801 -0.984 RESID 10 (W): CA 54.292 54.292 55.241 -0.949 RESID 10 (W): CB 31.219 31.219 28.673 2.546 RESID 10 (W): H 6.681 6.681 7.054 -0.373 RESID 11 (T): N 106.120 106.120 114.111 -7.991 RESID 11 (T): HA 3.905 3.905 4.070 -0.165 RESID 11 (T): C 173.970 173.970 174.505 -0.535 RESID 11 (T): CA 63.937 63.937 64.476 -0.539 RESID 11 (T): CB 69.242 69.242 69.280 -0.038 RESID 11 (T): H 7.189 7.189 7.473 -0.284 RESID 12 (N): N 116.403 116.403 114.929 1.474 RESID 12 (N): HA 5.115 5.115 5.083 0.032 RESID 12 (N): C 172.889 172.889 173.681 -0.792 RESID 12 (N): CA 51.276 51.276 51.162 0.114 RESID 12 (N): CB 40.474 40.474 40.870 -0.396 RESID 12 (N): H 7.282 7.282 7.855 -0.573 RESID 13 (P): HA 4.210 4.210 4.324 -0.114 RESID 13 (P): CA 65.516 65.516 66.328 -0.812 RESID 13 (P): CB 32.418 32.418 32.046 0.372 RESID 14 (G): N 108.796 108.796 107.027 1.769 RESID 14 (G): C 175.952 175.952 176.653 -0.701 RESID 14 (G): CA 47.073 47.073 46.624 0.449 RESID 14 (G): H 8.363 8.363 8.450 -0.087 RESID 15 (L): N 124.473 124.473 123.677 0.796 RESID 15 (L): HA 4.335 4.335 4.105 0.230 RESID 15 (L): C 178.564 178.564 179.044 -0.480 RESID 15 (L): CA 57.402 57.402 57.465 -0.063 RESID 15 (L): CB 41.600 41.600 41.243 0.357 RESID 15 (L): H 7.890 7.890 7.820 0.070 RESID 16 (A): N 121.371 121.371 121.647 -0.276 RESID 16 (A): HA 4.000 4.000 4.173 -0.173 RESID 16 (A): C 179.104 179.104 179.839 -0.735 RESID 16 (A): CA 56.360 56.360 55.272 1.088 RESID 16 (A): CB 19.351 19.351 18.376 0.975 RESID 16 (A): H 8.429 8.429 8.480 -0.051 RESID 17 (E): N 117.199 117.199 118.796 -1.597 RESID 17 (E): HA 3.964 3.964 3.990 -0.026 RESID 17 (E): C 177.993 177.993 179.197 -1.204 RESID 17 (E): CA 59.543 59.543 59.681 -0.138 RESID 17 (E): CB 29.932 29.932 29.690 0.242 RESID 17 (E): H 8.030 8.030 8.282 -0.252 RESID 18 (N): N 118.433 118.433 117.633 0.800 RESID 18 (N): HA 4.546 4.546 4.611 -0.065 RESID 18 (N): C 178.347 178.347 177.626 0.721 RESID 18 (N): CA 56.226 56.226 56.178 0.048 RESID 18 (N): CB 38.124 38.124 38.836 -0.712 RESID 18 (N): H 8.075 8.075 7.933 0.142 RESID 19 (F): N 122.078 122.078 123.579 -1.501 RESID 19 (F): HA 3.881 3.881 4.287 -0.406 RESID 19 (F): C 176.837 176.837 177.741 -0.904 RESID 19 (F): CA 62.230 62.230 62.023 0.207 RESID 19 (F): CB 39.450 39.450 39.429 0.021 RESID 19 (F): H 9.623 9.623 8.533 1.090 RESID 20 (M): N 118.264 118.264 115.698 2.566 RESID 20 (M): HA 4.424 4.424 4.145 0.279 RESID 20 (M): C 178.924 178.924 177.942 0.982 RESID 20 (M): CA 57.480 57.480 58.683 -1.203 RESID 20 (M): CB 31.929 31.929 31.836 0.093 RESID 20 (M): H 8.865 8.865 8.558 0.307 RESID 21 (N): N 118.455 118.455 120.579 -2.124 RESID 21 (N): HA 4.542 4.542 4.443 0.099 RESID 21 (N): C 178.249 178.249 177.597 0.652 RESID 21 (N): CA 56.305 56.305 57.460 -1.155 RESID 21 (N): CB 37.916 37.916 39.018 -1.102 RESID 21 (N): H 8.453 8.453 7.941 0.512 RESID 22 (S): N 116.036 116.036 116.050 -0.014 RESID 22 (S): HA 4.196 4.196 4.204 -0.008 RESID 22 (S): C 178.143 178.143 176.624 1.519 RESID 22 (S): CA 62.256 62.256 61.554 0.702 RESID 22 (S): CB 62.870 62.870 62.997 -0.127 RESID 22 (S): H 7.959 7.959 8.250 -0.291 RESID 23 (F): N 124.987 124.987 125.429 -0.442 RESID 23 (F): HA 4.005 4.005 4.149 -0.144 RESID 23 (F): C 175.652 175.652 177.083 -1.431 RESID 23 (F): CA 60.525 60.525 61.385 -0.860 RESID 23 (F): CB 38.899 38.899 38.900 -0.001 RESID 23 (F): H 9.045 9.045 8.379 0.666 RESID 24 (M): N 117.260 117.260 117.179 0.081 RESID 24 (M): HA 4.040 4.040 3.727 0.313 RESID 24 (M): C 179.797 179.797 178.671 1.126 RESID 24 (M): CA 56.047 56.047 58.548 -2.501 RESID 24 (M): CB 30.308 30.308 31.679 -1.371 RESID 24 (M): H 8.302 8.302 8.286 0.016 RESID 25 (Q): N 120.167 120.167 118.761 1.406 RESID 25 (Q): HA 3.985 3.985 4.071 -0.086 RESID 25 (Q): C 179.870 179.870 178.846 1.024 RESID 25 (Q): CA 59.136 59.136 58.935 0.201 RESID 25 (Q): CB 28.234 28.234 28.629 -0.395 RESID 25 (Q): H 8.038 8.038 8.105 -0.067 RESID 26 (G): N 107.636 107.636 107.643 -0.007 RESID 26 (G): C 176.387 176.387 176.487 -0.100 RESID 26 (G): CA 46.911 46.911 46.007 0.904 RESID 26 (G): H 8.095 8.095 8.115 -0.020 RESID 27 (L): N 122.877 122.877 124.546 -1.669 RESID 27 (L): HA 3.783 3.783 3.943 -0.160 RESID 27 (L): C 178.564 178.564 178.635 -0.071 RESID 27 (L): CA 57.262 57.262 57.151 0.111 RESID 27 (L): CB 42.076 42.076 40.969 1.107 RESID 27 (L): H 8.369 8.369 8.302 0.067 RESID 28 (S): N 109.474 109.474 112.811 -3.337 RESID 28 (S): HA 4.138 4.138 4.264 -0.126 RESID 28 (S): C 174.421 174.421 175.310 -0.889 RESID 28 (S): CA 61.153 61.153 60.567 0.586 RESID 28 (S): CB 63.320 63.320 62.988 0.332 RESID 28 (S): H 7.527 7.527 8.200 -0.673 RESID 29 (S): N 114.550 114.550 115.395 -0.845 RESID 29 (S): HA 4.734 4.734 4.556 0.178 RESID 29 (S): C 173.970 173.970 174.101 -0.131 RESID 29 (S): CA 57.927 57.927 58.686 -0.759 RESID 29 (S): CB 64.500 64.500 64.011 0.489 RESID 29 (S): H 7.449 7.449 7.691 -0.242 RESID 30 (M): N 122.420 122.420 122.041 0.379 RESID 30 (M): HA 4.952 4.952 4.860 0.092 RESID 30 (M): C 174.195 174.195 173.941 0.254 RESID 30 (M): CA 53.638 53.638 51.111 2.527 RESID 30 (M): CB 32.305 32.305 32.171 0.134 RESID 30 (M): H 7.674 7.674 7.431 0.243 RESID 31 (P): HA 4.669 4.669 4.463 0.206 RESID 31 (P): CA 62.880 62.880 63.082 -0.202 RESID 31 (P): CB 32.742 32.742 31.954 0.788 RESID 32 (G): N 106.222 106.222 110.310 -4.088 RESID 32 (G): C 172.454 172.454 173.285 -0.831 RESID 32 (G): CA 45.608 45.608 45.175 0.433 RESID 32 (G): H 8.415 8.415 8.047 0.368 RESID 33 (F): N 116.404 116.404 121.596 -5.192 RESID 33 (F): HA 5.167 5.167 4.655 0.512 RESID 33 (F): C 176.387 176.387 176.378 0.009 RESID 33 (F): CA 56.750 56.750 58.865 -2.115 RESID 33 (F): CB 42.080 42.080 39.527 2.553 RESID 33 (F): H 7.871 7.871 7.825 0.046 RESID 34 (T): N 113.684 113.684 118.706 -5.022 RESID 34 (T): HA 4.545 4.545 4.495 0.050 RESID 34 (T): C 175.066 175.066 175.640 -0.574 RESID 34 (T): CA 60.339 60.339 60.028 0.311 RESID 34 (T): CB 70.381 70.381 71.087 -0.706 RESID 34 (T): H 8.899 8.899 8.583 0.316 RESID 35 (A): N 122.927 122.927 128.317 -5.390 RESID 35 (A): HA 4.092 4.092 4.063 0.029 RESID 35 (A): C 180.755 180.755 179.236 1.519 RESID 35 (A): CA 55.827 55.827 54.834 0.993 RESID 35 (A): CB 18.098 18.098 18.631 -0.533 RESID 35 (A): H 8.864 8.864 9.031 -0.167 RESID 36 (S): N 112.708 112.708 114.125 -1.417 RESID 36 (S): HA 4.276 4.276 4.110 0.166 RESID 36 (S): C 177.033 177.033 176.983 0.050 RESID 36 (S): CA 61.403 61.403 61.142 0.261 RESID 36 (S): CB 62.371 62.371 63.044 -0.673 RESID 36 (S): H 8.389 8.389 7.791 0.598 RESID 37 (Q): N 121.595 121.595 121.468 0.127 RESID 37 (Q): HA 4.272 4.272 4.265 0.007 RESID 37 (Q): C 179.149 179.149 178.079 1.070 RESID 37 (Q): CA 58.638 58.638 58.302 0.336 RESID 37 (Q): CB 29.123 29.123 28.788 0.335 RESID 37 (Q): H 7.621 7.621 7.550 0.071 RESID 38 (L): N 119.852 119.852 122.302 -2.450 RESID 38 (L): HA 3.838 3.838 3.916 -0.078 RESID 38 (L): C 179.675 179.675 178.249 1.426 RESID 38 (L): CA 57.929 57.929 58.455 -0.526 RESID 38 (L): CB 40.918 40.918 41.881 -0.963 RESID 38 (L): H 8.341 8.341 8.425 -0.084 RESID 39 (D): N 122.065 122.065 118.658 3.407 RESID 39 (D): HA 4.439 4.439 4.248 0.191 RESID 39 (D): C 179.224 179.224 177.720 1.504 RESID 39 (D): CA 57.710 57.710 58.404 -0.694 RESID 39 (D): CB 40.245 40.245 40.427 -0.182 RESID 39 (D): H 7.955 7.955 8.352 -0.397 RESID 40 (D): N 121.957 121.957 119.111 2.846 RESID 40 (D): HA 4.483 4.483 4.388 0.095 RESID 40 (D): C 179.600 179.600 177.960 1.640 RESID 40 (D): CA 57.745 57.745 57.675 0.070 RESID 40 (D): CB 40.190 40.190 40.936 -0.746 RESID 40 (D): H 8.022 8.022 8.254 -0.232 RESID 41 (M): N 121.160 121.160 119.547 1.613 RESID 41 (M): HA 4.204 4.204 4.064 0.140 RESID 41 (M): C 177.693 177.693 178.215 -0.522 RESID 41 (M): CA 57.634 57.634 59.046 -1.412 RESID 41 (M): CB 31.422 31.422 32.688 -1.266 RESID 41 (M): H 8.668 8.668 8.126 0.542 RESID 42 (S): N 116.421 116.421 113.973 2.448 RESID 42 (S): HA 4.304 4.304 4.308 -0.004 RESID 42 (S): C 177.483 177.483 176.548 0.935 RESID 42 (S): CA 62.075 62.075 61.342 0.733 RESID 42 (S): CB 62.765 62.765 62.683 0.082 RESID 42 (S): H 8.375 8.375 8.455 -0.080 RESID 43 (T): N 118.797 118.797 118.338 0.459 RESID 43 (T): HA 4.042 4.042 4.134 -0.092 RESID 43 (T): C 177.258 177.258 176.681 0.577 RESID 43 (T): CA 66.584 66.584 66.115 0.469 RESID 43 (T): CB 68.490 68.490 68.835 -0.345 RESID 43 (T): H 7.928 7.928 7.249 0.679 RESID 44 (I): N 122.960 122.960 121.855 1.105 RESID 44 (I): HA 3.930 3.930 3.859 0.071 RESID 44 (I): C 178.564 178.564 178.050 0.514 RESID 44 (I): CA 64.483 64.483 62.315 2.168 RESID 44 (I): CB 38.015 38.015 36.571 1.444 RESID 44 (I): H 7.863 7.863 8.403 -0.540 RESID 45 (A): N 124.792 124.792 121.055 3.737 RESID 45 (A): HA 4.122 4.122 4.026 0.096 RESID 45 (A): C 179.404 179.404 179.505 -0.101 RESID 45 (A): CA 56.009 56.009 55.383 0.626 RESID 45 (A): CB 18.908 18.908 18.353 0.555 RESID 45 (A): H 8.853 8.853 8.176 0.677 RESID 46 (Q): N 116.307 116.307 117.090 -0.783 RESID 46 (Q): HA 4.068 4.068 4.110 -0.042 RESID 46 (Q): C 179.014 179.014 178.576 0.438 RESID 46 (Q): CA 58.903 58.903 58.362 0.541 RESID 46 (Q): CB 28.250 28.250 27.960 0.290 RESID 46 (Q): H 8.238 8.238 7.831 0.407 RESID 47 (S): N 115.959 115.959 116.424 -0.465 RESID 47 (S): HA 4.261 4.261 4.180 0.081 RESID 47 (S): C 177.483 177.483 176.350 1.133 RESID 47 (S): CA 61.526 61.526 61.649 -0.123 RESID 47 (S): CB 62.842 62.842 62.737 0.105 RESID 47 (S): H 8.223 8.223 7.912 0.311 RESID 48 (M): N 121.963 121.963 122.212 -0.249 RESID 48 (M): HA 4.110 4.110 4.115 -0.005 RESID 48 (M): C 177.798 177.798 177.443 0.355 RESID 48 (M): CA 57.531 57.531 57.988 -0.457 RESID 48 (M): CB 31.169 31.169 31.974 -0.805 RESID 48 (M): H 8.245 8.245 7.582 0.663 RESID 49 (V): N 119.045 119.045 120.578 -1.533 RESID 49 (V): HA 3.300 3.300 3.562 -0.262 RESID 49 (V): C 177.910 177.910 178.361 -0.451 RESID 49 (V): CA 67.811 67.811 67.302 0.509 RESID 49 (V): CB 31.370 31.370 31.140 0.231 RESID 49 (V): H 7.809 7.809 7.853 -0.044 RESID 50 (Q): N 118.357 118.357 118.139 0.218 RESID 50 (Q): HA 4.091 4.091 3.939 0.152 RESID 50 (Q): C 179.449 179.449 178.704 0.745 RESID 50 (Q): CA 59.056 59.056 58.710 0.346 RESID 50 (Q): CB 28.020 28.020 28.019 0.001 RESID 50 (Q): H 8.225 8.225 8.274 -0.049 RESID 51 (S): N 117.253 117.253 116.728 0.525 RESID 51 (S): HA 4.235 4.235 4.175 0.060 RESID 51 (S): C 176.374 176.374 176.790 -0.416 RESID 51 (S): CA 62.752 62.752 62.412 0.340 RESID 51 (S): CB 62.963 62.963 62.750 0.213 RESID 51 (S): H 8.328 8.328 7.716 0.612 RESID 52 (I): N 123.114 123.114 121.890 1.224 RESID 52 (I): HA 3.599 3.599 3.621 -0.022 RESID 52 (I): C 178.684 178.684 177.476 1.208 RESID 52 (I): CA 64.736 64.736 65.153 -0.417 RESID 52 (I): CB 37.838 37.838 37.389 0.449 RESID 52 (I): H 8.147 8.147 8.148 -0.001 RESID 53 (Q): N 120.011 120.011 119.592 0.419 RESID 53 (Q): HA 3.946 3.946 3.991 -0.045 RESID 53 (Q): C 179.014 179.014 178.959 0.055 RESID 53 (Q): CA 59.501 59.501 58.919 0.582 RESID 53 (Q): CB 27.901 27.901 28.020 -0.119 RESID 53 (Q): H 8.583 8.583 8.524 0.059 RESID 54 (S): N 115.479 115.479 116.236 -0.757 RESID 54 (S): HA 4.302 4.302 4.236 0.066 RESID 54 (S): C 176.822 176.822 176.844 -0.022 RESID 54 (S): CA 61.492 61.492 61.362 0.130 RESID 54 (S): CB 62.880 62.880 62.598 0.282 RESID 54 (S): H 8.271 8.271 7.939 0.332 RESID 55 (L): N 121.519 121.519 121.903 -0.384 RESID 55 (L): HA 4.068 4.068 3.973 0.095 RESID 55 (L): C 179.434 179.434 178.629 0.805 RESID 55 (L): CA 57.793 57.793 58.357 -0.564 RESID 55 (L): CB 42.245 42.245 41.458 0.787 RESID 55 (L): H 7.974 7.974 8.203 -0.229 RESID 56 (A): N 121.040 121.040 119.904 1.136 RESID 56 (A): HA 4.228 4.228 4.338 -0.110 RESID 56 (A): C 180.530 180.530 178.433 2.097 RESID 56 (A): CA 54.331 54.331 53.877 0.454 RESID 56 (A): CB 18.075 18.075 18.837 -0.762 RESID 56 (A): H 8.032 8.032 7.996 0.036 RESID 57 (A): N 121.325 121.325 120.165 1.160 RESID 57 (A): HA 4.219 4.219 4.330 -0.111 RESID 57 (A): C 179.344 179.344 179.136 0.208 RESID 57 (A): CA 54.446 54.446 53.476 0.970 RESID 57 (A): CB 18.470 18.470 19.261 -0.791 RESID 57 (A): H 8.030 8.030 7.408 0.622 RESID 58 (Q): N 114.257 114.257 116.264 -2.007 RESID 58 (Q): HA 4.356 4.356 4.381 -0.025 RESID 58 (Q): C 176.612 176.612 176.633 -0.021 RESID 58 (Q): CA 55.957 55.957 55.447 0.510 RESID 58 (Q): CB 29.767 29.767 30.142 -0.375 RESID 58 (Q): H 7.751 7.751 8.271 -0.520 RESID 59 (G): N 108.304 108.304 108.587 -0.283 RESID 59 (G): C 174.856 174.856 174.592 0.264 RESID 59 (G): CA 46.197 46.197 45.741 0.456 RESID 59 (G): H 7.910 7.910 7.829 0.081 RESID 60 (R): N 118.258 118.258 118.066 0.192 RESID 60 (R): HA 4.553 4.553 4.553 -0.000 RESID 60 (R): C 175.847 175.847 175.872 -0.025 RESID 60 (R): CA 55.658 55.658 54.828 0.830 RESID 60 (R): CB 31.714 31.714 31.819 -0.104 RESID 60 (R): H 8.108 8.108 8.252 -0.144 RESID 61 (T): N 115.924 115.924 118.793 -2.869 RESID 61 (T): HA 4.785 4.785 4.283 0.502 RESID 61 (T): C 173.654 173.654 173.940 -0.286 RESID 61 (T): CA 63.140 63.140 63.989 -0.849 RESID 61 (T): CB 68.602 68.602 68.864 -0.262 RESID 61 (T): H 7.970 7.970 7.955 0.015 RESID 62 (S): N 119.666 119.666 122.550 -2.884 RESID 62 (S): HA 4.902 4.902 4.962 -0.060 RESID 62 (S): C 173.207 173.207 173.581 -0.374 RESID 62 (S): CA 56.193 56.193 55.302 0.891 RESID 62 (S): CB 63.781 63.781 64.635 -0.854 RESID 62 (S): H 7.788 7.788 8.236 -0.448 RESID 63 (P): HA 4.313 4.313 4.223 0.090 RESID 63 (P): CA 65.746 65.746 65.959 -0.213 RESID 63 (P): CB 32.147 32.147 31.798 0.349 RESID 64 (N): HA 4.550 4.550 4.497 0.053 RESID 64 (N): CA 56.202 56.202 56.212 -0.010 RESID 64 (N): CB 38.000 38.000 36.880 1.119 RESID 65 (K): N 120.530 120.530 121.063 -0.533 RESID 65 (K): HA 4.197 4.197 4.080 0.117 RESID 65 (K): C 178.999 178.999 179.032 -0.033 RESID 65 (K): CA 58.250 58.250 59.248 -0.998 RESID 65 (K): CB 32.498 32.498 32.226 0.272 RESID 65 (K): H 7.770 7.770 7.335 0.435 RESID 66 (L): N 118.804 118.804 119.441 -0.637 RESID 66 (L): HA 4.070 4.070 4.038 0.032 RESID 66 (L): C 178.928 178.928 178.854 0.074 RESID 66 (L): CA 57.928 57.928 57.809 0.119 RESID 66 (L): CB 41.329 41.329 41.691 -0.362 RESID 66 (L): H 7.932 7.932 7.980 -0.048 RESID 67 (Q): N 119.307 119.307 119.244 0.063 RESID 67 (Q): HA 4.224 4.224 4.041 0.183 RESID 67 (Q): C 178.789 178.789 178.276 0.513 RESID 67 (Q): CA 58.862 58.862 59.029 -0.167 RESID 67 (Q): CB 28.052 28.052 28.688 -0.636 RESID 67 (Q): H 8.160 8.160 8.460 -0.300 RESID 68 (A): N 122.124 122.124 121.402 0.722 RESID 68 (A): HA 4.190 4.190 4.185 0.005 RESID 68 (A): C 180.320 180.320 179.657 0.663 RESID 68 (A): CA 55.282 55.282 54.740 0.542 RESID 68 (A): CB 18.251 18.251 18.438 -0.187 RESID 68 (A): H 7.844 7.844 7.742 0.102 RESID 69 (L): N 119.481 119.481 119.317 0.164 RESID 69 (L): HA 3.912 3.912 3.783 0.129 RESID 69 (L): C 178.864 178.864 178.781 0.083 RESID 69 (L): CA 57.904 57.904 57.561 0.343 RESID 69 (L): CB 41.052 41.052 40.955 0.097 RESID 69 (L): H 7.819 7.819 8.066 -0.247 RESID 70 (N): N 119.633 119.633 118.835 0.798 RESID 70 (N): HA 4.553 4.553 4.622 -0.069 RESID 70 (N): C 177.483 177.483 177.626 -0.143 RESID 70 (N): CA 57.125 57.125 56.538 0.587 RESID 70 (N): CB 38.392 38.392 38.181 0.211 RESID 70 (N): H 8.265 8.265 7.865 0.400 RESID 71 (M): N 118.024 118.024 119.331 -1.307 RESID 71 (M): HA 4.201 4.201 4.169 0.032 RESID 71 (M): C 178.279 178.279 178.969 -0.690 RESID 71 (M): CA 59.445 59.445 59.819 -0.374 RESID 71 (M): CB 32.313 32.313 32.525 -0.212 RESID 71 (M): H 8.098 8.098 7.608 0.490 RESID 72 (R): N 121.985 121.985 119.856 2.129 RESID 72 (R): HA 3.981 3.981 4.026 -0.045 RESID 72 (R): C 179.059 179.059 179.051 0.008 RESID 72 (R): CA 59.058 59.058 59.561 -0.503 RESID 72 (R): CB 30.120 30.120 30.016 0.104 RESID 72 (R): H 8.292 8.292 8.053 0.239 RESID 73 (F): N 122.085 122.085 121.411 0.674 RESID 73 (F): HA 4.529 4.529 4.243 0.286 RESID 73 (F): C 177.258 177.258 177.135 0.123 RESID 73 (F): CA 59.248 59.248 60.681 -1.433 RESID 73 (F): CB 39.527 39.527 38.858 0.669 RESID 73 (F): H 8.703 8.703 8.644 0.059 RESID 74 (A): N 119.273 119.273 121.341 -2.068 RESID 74 (A): HA 3.764 3.764 3.766 -0.002 RESID 74 (A): C 179.374 179.374 179.429 -0.055 RESID 74 (A): CA 55.324 55.324 55.234 0.090 RESID 74 (A): CB 20.509 20.509 18.551 1.958 RESID 74 (A): H 8.598 8.598 8.298 0.300 RESID 75 (S): N 113.611 113.611 114.550 -0.939 RESID 75 (S): HA 3.636 3.636 4.166 -0.530 RESID 75 (S): CA 61.936 61.936 61.515 0.421 RESID 75 (S): CB 61.869 61.869 62.401 -0.532 RESID 75 (S): H 8.780 8.780 8.455 0.325 RESID 76 (S): N 119.013 119.013 118.961 0.052 RESID 76 (S): HA 4.310 4.310 4.429 -0.119 RESID 76 (S): CA 62.536 62.536 61.360 1.176 RESID 76 (S): CB 62.943 62.943 62.855 0.088 RESID 76 (S): H 8.210 8.210 8.278 -0.068 RESID 77 (M): N 120.105 120.105 121.747 -1.642 RESID 77 (M): HA 4.027 4.027 4.124 -0.097 RESID 77 (M): C 178.354 178.354 178.139 0.215 RESID 77 (M): CA 59.954 59.954 58.934 1.020 RESID 77 (M): CB 34.616 34.616 32.251 2.365 RESID 77 (M): H 8.005 8.005 7.375 0.630 RESID 78 (A): N 121.530 121.530 122.868 -1.338 RESID 78 (A): HA 3.933 3.933 4.026 -0.093 RESID 78 (A): C 178.354 178.354 179.643 -1.289 RESID 78 (A): CA 55.427 55.427 55.466 -0.039 RESID 78 (A): CB 20.344 20.344 17.862 2.482 RESID 78 (A): H 8.550 8.550 8.262 0.288 RESID 79 (E): N 117.137 117.137 118.609 -1.472 RESID 79 (E): HA 3.919 3.919 3.967 -0.048 RESID 79 (E): C 178.894 178.894 179.301 -0.407 RESID 79 (E): CA 59.445 59.445 59.436 0.009 RESID 79 (E): CB 29.895 29.895 29.576 0.319 RESID 79 (E): H 7.737 7.737 8.098 -0.361 RESID 80 (I): N 118.063 118.063 119.626 -1.563 RESID 80 (I): HA 3.932 3.932 3.758 0.174 RESID 80 (I): C 179.014 179.014 177.857 1.157 RESID 80 (I): CA 63.727 63.727 64.926 -1.199 RESID 80 (I): CB 38.208 38.208 37.886 0.321 RESID 80 (I): H 7.239 7.239 7.313 -0.074 RESID 81 (A): N 121.494 121.494 121.184 0.310 RESID 81 (A): HA 3.961 3.961 4.133 -0.172 RESID 81 (A): C 177.258 177.258 178.954 -1.696 RESID 81 (A): CA 54.668 54.668 54.719 -0.051 RESID 81 (A): CB 17.887 17.887 18.747 -0.860 RESID 81 (A): H 8.495 8.495 8.210 0.285 RESID 82 (A): N 116.416 116.416 119.036 -2.620 RESID 82 (A): HA 4.316 4.316 4.147 0.169 RESID 82 (A): C 177.693 177.693 178.809 -1.116 RESID 82 (A): CA 52.630 52.630 53.591 -0.961 RESID 82 (A): CB 19.224 19.224 18.386 0.838 RESID 82 (A): H 8.034 8.034 8.104 -0.070 RESID 83 (S): N 112.672 112.672 114.982 -2.310 RESID 83 (S): HA 4.299 4.299 4.195 0.104 RESID 83 (S): C 174.856 174.856 175.166 -0.310 RESID 83 (S): CA 59.329 59.329 61.358 -2.029 RESID 83 (S): CB 63.943 63.943 63.536 0.407 RESID 83 (S): H 7.437 7.437 7.740 -0.303 RESID 84 (E): N 122.890 122.890 116.417 6.473 RESID 84 (E): HA 4.420 4.420 4.587 -0.167 RESID 84 (E): C 176.597 176.597 175.309 1.288 RESID 84 (E): CA 56.586 56.586 55.367 1.219 RESID 84 (E): CB 30.648 30.648 32.850 -2.203 RESID 84 (E): H 8.245 8.245 7.760 0.485 RESID 85 (E): N 122.062 122.062 118.886 3.176 RESID 85 (E): HA 4.285 4.285 4.436 -0.151 RESID 85 (E): C 177.258 177.258 178.070 -0.812 RESID 85 (E): CA 57.128 57.128 56.916 0.212 RESID 85 (E): CB 30.121 30.121 30.126 -0.005 RESID 85 (E): H 8.477 8.477 8.620 -0.143 RESID 86 (G): N 110.431 110.431 108.167 2.264 RESID 86 (G): C 174.856 174.856 174.863 -0.007 RESID 86 (G): CA 45.654 45.654 45.398 0.256 RESID 86 (G): H 8.563 8.563 8.544 0.019 RESID 87 (G): N 108.508 108.508 105.918 2.590 RESID 87 (G): C 174.436 174.436 174.006 0.430 RESID 87 (G): CA 45.396 45.396 44.770 0.626 RESID 87 (G): H 8.274 8.274 7.890 0.384 RESID 88 (G): N 107.821 107.821 108.517 -0.696 RESID 88 (G): C 173.325 173.325 172.699 0.626 RESID 88 (G): CA 44.814 44.814 44.096 0.717 RESID 88 (G): H 8.105 8.105 7.344 0.761 RESID 89 (S): N 115.747 115.747 118.543 -2.796 RESID 89 (S): HA 4.582 4.582 4.472 0.110 RESID 89 (S): C 175.066 175.066 175.647 -0.581 RESID 89 (S): CA 57.256 57.256 56.414 0.842 RESID 89 (S): CB 65.130 65.130 64.348 0.782 RESID 89 (S): H 8.476 8.476 8.523 -0.047 RESID 90 (L): N 124.735 124.735 123.196 1.539 RESID 90 (L): HA 4.106 4.106 4.131 -0.025 RESID 90 (L): C 179.434 179.434 178.216 1.218 RESID 90 (L): CA 58.434 58.434 57.678 0.756 RESID 90 (L): CB 41.377 41.377 41.464 -0.087 RESID 90 (L): H 8.860 8.860 8.901 -0.041 RESID 91 (S): N 113.851 113.851 113.970 -0.119 RESID 91 (S): C 177.325 177.325 175.939 1.386 RESID 91 (S): CA 61.261 61.261 62.005 -0.744 RESID 91 (S): CB 62.010 62.010 62.851 -0.841 RESID 91 (S): H 8.537 8.537 8.305 0.232 RESID 92 (T): N 120.889 120.889 116.446 4.443 RESID 92 (T): HA 3.993 3.993 4.259 -0.266 RESID 92 (T): C 176.162 176.162 176.127 0.035 RESID 92 (T): CA 66.467 66.467 64.982 1.485 RESID 92 (T): CB 68.285 68.285 68.892 -0.607 RESID 92 (T): H 7.795 7.795 7.557 0.238 RESID 93 (K): N 120.210 120.210 122.670 -2.460 RESID 93 (K): HA 3.798 3.798 4.261 -0.463 RESID 93 (K): CA 61.044 61.044 59.068 1.976 RESID 93 (K): CB 33.470 33.470 31.791 1.679 RESID 93 (K): H 8.098 8.098 7.517 0.581 RESID 94 (T): N 111.485 111.485 113.578 -2.093 RESID 94 (T): HA 3.936 3.936 4.185 -0.249 RESID 94 (T): C 177.033 177.033 176.381 0.652 RESID 94 (T): CA 66.974 66.974 65.198 1.776 RESID 94 (T): CB 68.013 68.013 68.695 -0.682 RESID 94 (T): H 8.891 8.891 8.526 0.365 RESID 95 (S): N 118.938 118.938 116.407 2.531 RESID 95 (S): HA 4.394 4.394 4.467 -0.073 RESID 95 (S): C 177.828 177.828 176.087 1.741 RESID 95 (S): CA 61.990 61.990 61.679 0.311 RESID 95 (S): CB 62.580 62.580 63.492 -0.911 RESID 95 (S): H 8.118 8.118 7.435 0.683 RESID 96 (S): N 121.520 121.520 118.622 2.898 RESID 96 (S): HA 4.457 4.457 4.274 0.183 RESID 96 (S): CA 62.695 62.695 61.786 0.909 RESID 96 (S): CB 62.796 62.796 62.925 -0.129 RESID 96 (S): H 8.603 8.603 7.796 0.807 RESID 97 (I): N 122.420 122.420 123.427 -1.007 RESID 97 (I): HA 3.792 3.792 3.825 -0.033 RESID 97 (I): C 177.693 177.693 177.812 -0.119 RESID 97 (I): CA 66.722 66.722 65.529 1.193 RESID 97 (I): CB 38.645 38.645 37.669 0.976 RESID 97 (I): H 8.516 8.516 7.684 0.832 RESID 98 (A): N 122.031 122.031 121.438 0.593 RESID 98 (A): HA 4.063 4.063 4.129 -0.066 RESID 98 (A): C 180.740 180.740 179.685 1.055 RESID 98 (A): CA 56.158 56.158 54.854 1.304 RESID 98 (A): CB 18.347 18.347 18.067 0.280 RESID 98 (A): H 8.437 8.437 8.235 0.202 RESID 99 (S): N 115.676 115.676 114.747 0.929 RESID 99 (S): HA 4.369 4.369 4.233 0.136 RESID 99 (S): C 177.168 177.168 176.505 0.663 RESID 99 (S): CA 61.959 61.959 61.261 0.698 RESID 99 (S): CB 63.160 63.160 62.945 0.215 RESID 99 (S): H 8.611 8.611 7.792 0.819 RESID 100 (A): N 124.275 124.275 124.395 -0.120 RESID 100 (A): HA 4.243 4.243 4.066 0.177 RESID 100 (A): C 181.851 181.851 179.641 2.210 RESID 100 (A): CA 55.321 55.321 54.904 0.417 RESID 100 (A): CB 18.479 18.479 18.261 0.218 RESID 100 (A): H 8.973 8.973 7.983 0.990 RESID 101 (M): N 118.986 118.986 118.603 0.383 RESID 101 (M): HA 4.063 4.063 4.098 -0.035 RESID 101 (M): C 177.483 177.483 178.677 -1.194 RESID 101 (M): CA 60.999 60.999 59.988 1.011 RESID 101 (M): CB 34.583 34.583 32.804 1.779 RESID 101 (M): H 9.072 9.072 8.860 0.212 RESID 102 (S): N 116.650 116.650 115.454 1.196 RESID 102 (S): HA 4.370 4.370 4.207 0.163 RESID 102 (S): C 176.357 176.357 176.680 -0.323 RESID 102 (S): CA 63.278 63.278 62.322 0.956 RESID 102 (S): CB 62.523 62.523 62.777 -0.254 RESID 102 (S): H 8.673 8.673 8.392 0.281 RESID 103 (N): N 118.060 118.060 119.414 -1.354 RESID 103 (N): HA 4.477 4.477 4.550 -0.073 RESID 103 (N): C 176.603 176.603 177.191 -0.588 RESID 103 (N): CA 56.564 56.564 55.772 0.792 RESID 103 (N): CB 38.362 38.362 38.637 -0.275 RESID 103 (N): H 8.098 8.098 7.935 0.163 RESID 104 (A): N 122.235 122.235 122.542 -0.307 RESID 104 (A): HA 4.255 4.255 4.039 0.216 RESID 104 (A): C 181.701 181.701 179.881 1.820 RESID 104 (A): CA 54.815 54.815 54.808 0.007 RESID 104 (A): CB 18.177 18.177 18.112 0.065 RESID 104 (A): H 7.919 7.919 7.955 -0.036 RESID 105 (F): N 119.159 119.159 120.011 -0.852 RESID 105 (F): HA 4.401 4.401 4.648 -0.247 RESID 105 (F): C 179.224 179.224 177.635 1.589 RESID 105 (F): CA 63.744 63.744 60.290 3.454 RESID 105 (F): CB 39.417 39.417 39.734 -0.317 RESID 105 (F): H 8.615 8.615 8.091 0.524 RESID 106 (L): N 121.765 121.765 118.750 3.015 RESID 106 (L): HA 3.741 3.741 4.079 -0.338 RESID 106 (L): C 179.074 179.074 178.382 0.692 RESID 106 (L): CA 59.086 59.086 57.706 1.380 RESID 106 (L): CB 41.265 41.265 41.664 -0.399 RESID 106 (L): H 8.259 8.259 7.835 0.424 RESID 107 (Q): N 114.755 114.755 117.800 -3.045 RESID 107 (Q): HA 4.189 4.189 4.311 -0.122 RESID 107 (Q): C 176.822 176.822 177.669 -0.847 RESID 107 (Q): CA 57.461 57.461 57.557 -0.096 RESID 107 (Q): CB 29.393 29.393 28.884 0.509 RESID 107 (Q): H 8.176 8.176 7.841 0.335 RESID 108 (T): N 108.074 108.074 112.892 -4.818 RESID 108 (T): HA 4.517 4.517 4.272 0.245 RESID 108 (T): C 175.952 175.952 175.707 0.245 RESID 108 (T): CA 62.526 62.526 64.655 -2.129 RESID 108 (T): CB 70.320 70.320 69.399 0.921 RESID 108 (T): H 7.740 7.740 7.613 0.127 RESID 109 (T): N 113.029 113.029 112.866 0.163 RESID 109 (T): HA 4.620 4.620 4.329 0.291 RESID 109 (T): C 176.162 176.162 175.291 0.871 RESID 109 (T): CA 62.255 62.255 61.716 0.539 RESID 109 (T): CB 70.768 70.768 69.456 1.312 RESID 109 (T): H 8.869 8.869 7.421 1.448 RESID 110 (G): N 109.433 109.433 110.222 -0.789 RESID 110 (G): C 172.889 172.889 173.684 -0.795 RESID 110 (G): CA 45.555 45.555 45.490 0.065 RESID 110 (G): H 8.298 8.298 7.754 0.544 RESID 111 (V): N 119.167 119.167 118.313 0.854 RESID 111 (V): HA 4.266 4.266 4.379 -0.113 RESID 111 (V): C 174.421 174.421 175.079 -0.658 RESID 111 (V): CA 60.783 60.783 59.750 1.033 RESID 111 (V): CB 35.394 35.394 35.351 0.043 RESID 111 (V): H 7.786 7.786 7.308 0.478 RESID 112 (V): N 124.920 124.920 122.866 2.054 RESID 112 (V): HA 3.251 3.251 4.426 -1.175 RESID 112 (V): C 174.646 174.646 175.309 -0.663 RESID 112 (V): CA 64.409 64.409 61.215 3.194 RESID 112 (V): CB 32.626 32.626 32.179 0.447 RESID 112 (V): H 8.721 8.721 8.364 0.357 RESID 113 (N): HA 4.505 4.505 4.748 -0.243 RESID 113 (N): CA 50.080 50.080 52.362 -2.282 RESID 113 (N): CB 36.910 36.910 38.182 -1.272 RESID 114 (Q): N 123.939 123.939 127.435 -3.496 RESID 114 (Q): HA 3.944 3.944 4.261 -0.317 RESID 114 (Q): C 174.811 174.811 175.347 -0.536 RESID 114 (Q): CA 59.348 59.348 60.035 -0.687 RESID 114 (Q): CB 26.505 26.505 27.058 -0.553 RESID 114 (Q): H 8.368 8.368 8.325 0.043 RESID 115 (P): HA 4.243 4.243 4.107 0.136 RESID 115 (P): CA 66.602 66.602 65.851 0.751 RESID 115 (P): CB 31.215 31.215 31.255 -0.040 RESID 116 (F): N 117.612 117.612 117.008 0.604 RESID 116 (F): HA 4.209 4.209 4.583 -0.374 RESID 116 (F): C 176.597 176.597 177.782 -1.185 RESID 116 (F): CA 61.261 61.261 60.620 0.641 RESID 116 (F): CB 39.506 39.506 39.316 0.190 RESID 116 (F): H 7.249 7.249 8.028 -0.779 RESID 117 (I): N 119.233 119.233 119.837 -0.604 RESID 117 (I): HA 3.537 3.537 3.662 -0.125 RESID 117 (I): C 178.789 178.789 177.698 1.091 RESID 117 (I): CA 65.677 65.677 64.801 0.876 RESID 117 (I): CB 38.125 38.125 37.577 0.548 RESID 117 (I): H 7.652 7.652 7.313 0.339 RESID 118 (N): N 119.875 119.875 118.226 1.649 RESID 118 (N): HA 4.304 4.304 4.459 -0.155 RESID 118 (N): C 177.033 177.033 177.316 -0.283 RESID 118 (N): CA 55.716 55.716 56.561 -0.845 RESID 118 (N): CB 37.423 37.423 38.709 -1.286 RESID 118 (N): H 8.975 8.975 8.178 0.797 RESID 119 (E): N 121.029 121.029 120.185 0.844 RESID 119 (E): HA 4.026 4.026 4.037 -0.011 RESID 119 (E): C 178.564 178.564 178.612 -0.048 RESID 119 (E): CA 59.426 59.426 58.792 0.634 RESID 119 (E): CB 29.646 29.646 29.473 0.173 RESID 119 (E): H 8.120 8.120 7.214 0.906 RESID 120 (I): N 117.654 117.654 119.525 -1.871 RESID 120 (I): HA 3.734 3.734 3.767 -0.033 RESID 120 (I): C 178.279 178.279 178.236 0.043 RESID 120 (I): CA 62.756 62.756 64.988 -2.232 RESID 120 (I): CB 35.645 35.645 38.007 -2.362 RESID 120 (I): H 8.077 8.077 7.569 0.508 RESID 121 (T): N 112.585 112.585 113.283 -0.698 RESID 121 (T): HA 3.753 3.753 3.906 -0.153 RESID 121 (T): C 177.258 177.258 176.711 0.547 RESID 121 (T): CA 67.090 67.090 65.910 1.180 RESID 121 (T): CB 68.254 68.254 68.470 -0.216 RESID 121 (T): H 8.640 8.640 7.880 0.760 RESID 122 (Q): N 123.063 123.063 120.628 2.435 RESID 122 (Q): HA 4.091 4.091 4.140 -0.049 RESID 122 (Q): C 179.014 179.014 178.446 0.568 RESID 122 (Q): CA 59.192 59.192 58.483 0.709 RESID 122 (Q): CB 28.020 28.020 27.953 0.067 RESID 122 (Q): H 8.111 8.111 7.733 0.378 RESID 123 (L): N 120.494 120.494 119.110 1.384 RESID 123 (L): HA 3.841 3.841 4.081 -0.240 RESID 123 (L): C 178.354 178.354 179.634 -1.280 RESID 123 (L): CA 58.005 58.005 56.035 1.970 RESID 123 (L): CB 42.580 42.580 40.374 2.206 RESID 123 (L): H 8.131 8.131 7.536 0.595 RESID 124 (V): N 118.543 118.543 121.324 -2.781 RESID 124 (V): HA 3.560 3.560 3.690 -0.130 RESID 124 (V): C 177.453 177.453 178.419 -0.966 RESID 124 (V): CA 67.297 67.297 67.118 0.179 RESID 124 (V): CB 31.526 31.526 31.160 0.365 RESID 124 (V): H 8.732 8.732 8.419 0.313 RESID 125 (S): N 112.449 112.449 114.814 -2.365 RESID 125 (S): HA 4.044 4.044 4.109 -0.065 RESID 125 (S): C 175.937 175.937 177.002 -1.065 RESID 125 (S): CA 62.356 62.356 61.877 0.479 RESID 125 (S): CB 62.890 62.890 62.900 -0.010 RESID 125 (S): H 7.863 7.863 7.708 0.155 RESID 126 (M): N 120.797 120.797 121.029 -0.232 RESID 126 (M): HA 4.051 4.051 3.980 0.071 RESID 126 (M): C 179.254 179.254 178.408 0.846 RESID 126 (M): CA 58.939 58.939 59.547 -0.608 RESID 126 (M): CB 32.625 32.625 32.536 0.089 RESID 126 (M): H 8.033 8.033 7.630 0.403 RESID 127 (F): N 118.244 118.244 117.301 0.943 RESID 127 (F): HA 4.398 4.398 4.199 0.199 RESID 127 (F): C 178.128 178.128 177.135 0.993 RESID 127 (F): CA 59.991 59.991 60.623 -0.632 RESID 127 (F): CB 38.584 38.584 38.094 0.490 RESID 127 (F): H 8.753 8.753 8.271 0.482 RESID 128 (A): N 120.518 120.518 120.542 -0.024 RESID 128 (A): HA 4.152 4.152 4.091 0.061 RESID 128 (A): C 178.789 178.789 180.265 -1.476 RESID 128 (A): CA 54.570 54.570 54.583 -0.013 RESID 128 (A): CB 19.373 19.373 18.616 0.757 RESID 128 (A): H 8.681 8.681 8.050 0.631 RESID 129 (Q): N 115.315 115.315 118.839 -3.524 RESID 129 (Q): HA 4.197 4.197 4.040 0.157 RESID 129 (Q): C 177.258 177.258 178.039 -0.781 RESID 129 (Q): CA 57.519 57.519 58.353 -0.834 RESID 129 (Q): CB 29.271 29.271 28.838 0.433 RESID 129 (Q): H 7.835 7.835 7.788 0.047 RESID 130 (A): N 121.556 121.556 118.646 2.910 RESID 130 (A): HA 4.285 4.285 4.253 0.032 RESID 130 (A): C 178.564 178.564 178.550 0.014 RESID 130 (A): CA 53.823 53.823 53.068 0.755 RESID 130 (A): CB 19.058 19.058 18.556 0.502 RESID 130 (A): H 7.758 7.758 7.807 -0.049 RESID 131 (G): N 105.780 105.780 105.829 -0.049 RESID 131 (G): C 173.970 173.970 174.836 -0.866 RESID 131 (G): CA 45.702 45.702 44.780 0.922 RESID 131 (G): H 8.222 8.222 7.690 0.532 RESID 132 (M): N 118.358 118.358 119.308 -0.950 RESID 132 (M): HA 4.540 4.540 4.477 0.063 RESID 132 (M): C 175.952 175.952 175.861 0.091 RESID 132 (M): CA 55.611 55.611 57.337 -1.726 RESID 132 (M): CB 33.473 33.473 33.938 -0.465 RESID 132 (M): H 7.763 7.763 7.661 0.102 RESID 133 (N): N 119.002 119.002 114.884 4.118 RESID 133 (N): HA 4.725 4.725 4.800 -0.075 RESID 133 (N): C 174.646 174.646 173.600 1.046 RESID 133 (N): CA 53.512 53.512 53.306 0.207 RESID 133 (N): CB 39.301 39.301 39.029 0.272 RESID 133 (N): H 8.289 8.289 7.805 0.484 RESID 134 (D): N 120.907 120.907 116.487 4.420 RESID 134 (D): HA 4.659 4.659 4.411 0.248 RESID 134 (D): C 176.162 176.162 176.032 0.130 RESID 134 (D): CA 54.379 54.379 54.902 -0.523 RESID 134 (D): CB 41.291 41.291 40.736 0.555 RESID 134 (D): H 8.364 8.364 8.383 -0.019 RESID 135 (V): N 119.971 119.971 118.470 1.501 RESID 135 (V): HA 4.214 4.214 4.127 0.087 RESID 135 (V): C 176.162 176.162 175.607 0.555 RESID 135 (V): CA 62.157 62.157 63.376 -1.219 RESID 135 (V): CB 32.644 32.644 32.285 0.359 RESID 135 (V): H 8.118 8.118 7.786 0.332 RESID 136 (S): N 119.918 119.918 118.163 1.755 RESID 136 (S): HA 4.462 4.462 4.697 -0.235 RESID 136 (S): C 173.325 173.325 173.706 -0.381 RESID 136 (S): CA 58.342 58.342 58.257 0.085 RESID 136 (S): CB 64.041 64.041 61.490 2.551 RESID 136 (S): H 8.410 8.410 8.130 0.280 N HA C CA CB H RESID 4 (N): 4.440 -0.043 2.683 -0.688 2.121 -0.098 RESID 6 (H): ----- 0.444 ----- -0.673 3.438 ----- RESID 7 (T): -0.317 -0.196 -0.010 1.153 0.687 0.257 RESID 8 (T): -2.331 -0.265 -1.131 1.159 0.122 0.036 RESID 9 (P): ----- -0.114 ----- -0.866 0.426 ----- RESID 10 (W): -2.388 0.237 -0.984 -0.949 2.546 -0.373 RESID 11 (T): -7.991 -0.165 -0.535 -0.539 -0.038 -0.284 RESID 12 (N): 1.474 0.032 -0.792 0.114 -0.396 -0.573 RESID 13 (P): ----- -0.114 ----- -0.812 0.372 ----- RESID 14 (G): 1.769 ----- -0.701 0.449 ----- -0.087 RESID 15 (L): 0.796 0.230 -0.480 -0.063 0.357 0.070 RESID 16 (A): -0.276 -0.173 -0.735 1.088 0.975 -0.051 RESID 17 (E): -1.597 -0.026 -1.204 -0.138 0.242 -0.252 RESID 18 (N): 0.800 -0.065 0.721 0.048 -0.712 0.142 RESID 19 (F): -1.501 -0.406 -0.904 0.207 0.021 1.090 RESID 20 (M): 2.566 0.279 0.982 -1.203 0.093 0.307 RESID 21 (N): -2.124 0.099 0.652 -1.155 -1.102 0.512 RESID 22 (S): -0.014 -0.008 1.519 0.702 -0.127 -0.291 RESID 23 (F): -0.442 -0.144 -1.431 -0.860 -0.001 0.666 RESID 24 (M): 0.081 0.313 1.126 -2.501 -1.371 0.016 RESID 25 (Q): 1.406 -0.086 1.024 0.201 -0.395 -0.067 RESID 26 (G): -0.007 ----- -0.100 0.904 ----- -0.020 RESID 27 (L): -1.669 -0.160 -0.071 0.111 1.107 0.067 RESID 28 (S): -3.337 -0.126 -0.889 0.586 0.332 -0.673 RESID 29 (S): -0.845 0.178 -0.131 -0.759 0.489 -0.242 RESID 30 (M): 0.379 0.092 0.254 2.527 0.134 0.243 RESID 31 (P): ----- 0.206 ----- -0.202 0.788 ----- RESID 32 (G): -4.088 ----- -0.831 0.433 ----- 0.368 RESID 33 (F): -5.192 0.512 0.009 -2.115 2.553 0.046 RESID 34 (T): -5.022 0.050 -0.574 0.311 -0.706 0.316 RESID 35 (A): -5.390 0.029 1.519 0.993 -0.533 -0.167 RESID 36 (S): -1.417 0.166 0.050 0.261 -0.673 0.598 RESID 37 (Q): 0.127 0.007 1.070 0.336 0.335 0.071 RESID 38 (L): -2.450 -0.078 1.426 -0.526 -0.963 -0.084 RESID 39 (D): 3.407 0.191 1.504 -0.694 -0.182 -0.397 RESID 40 (D): 2.846 0.095 1.640 0.070 -0.746 -0.232 RESID 41 (M): 1.613 0.140 -0.522 -1.412 -1.266 0.542 RESID 42 (S): 2.448 -0.004 0.935 0.733 0.082 -0.080 RESID 43 (T): 0.459 -0.092 0.577 0.469 -0.345 0.679 RESID 44 (I): 1.105 0.071 0.514 2.168 1.444 -0.540 RESID 45 (A): 3.737 0.096 -0.101 0.626 0.555 0.677 RESID 46 (Q): -0.783 -0.042 0.438 0.541 0.290 0.407 RESID 47 (S): -0.465 0.081 1.133 -0.123 0.105 0.311 RESID 48 (M): -0.249 -0.005 0.355 -0.457 -0.805 0.663 RESID 49 (V): -1.533 -0.262 -0.451 0.509 0.231 -0.044 RESID 50 (Q): 0.218 0.152 0.745 0.346 0.001 -0.049 RESID 51 (S): 0.525 0.060 -0.416 0.340 0.213 0.612 RESID 52 (I): 1.224 -0.022 1.208 -0.417 0.449 -0.001 RESID 53 (Q): 0.419 -0.045 0.055 0.582 -0.119 0.059 RESID 54 (S): -0.757 0.066 -0.022 0.130 0.282 0.332 RESID 55 (L): -0.384 0.095 0.805 -0.564 0.787 -0.229 RESID 56 (A): 1.136 -0.110 2.097 0.454 -0.762 0.036 RESID 57 (A): 1.160 -0.111 0.208 0.970 -0.791 0.622 RESID 58 (Q): -2.007 -0.025 -0.021 0.510 -0.375 -0.520 RESID 59 (G): -0.283 ----- 0.264 0.456 ----- 0.081 RESID 60 (R): 0.192 -0.000 -0.025 0.830 -0.104 -0.144 RESID 61 (T): -2.869 0.502 -0.286 -0.849 -0.262 0.015 RESID 62 (S): -2.884 -0.060 -0.374 0.891 -0.854 -0.448 RESID 63 (P): ----- 0.090 ----- -0.213 0.349 ----- RESID 64 (N): ----- 0.053 ----- -0.010 1.119 ----- RESID 65 (K): -0.533 0.117 -0.033 -0.998 0.272 0.435 RESID 66 (L): -0.637 0.032 0.074 0.119 -0.362 -0.048 RESID 67 (Q): 0.063 0.183 0.513 -0.167 -0.636 -0.300 RESID 68 (A): 0.722 0.005 0.663 0.542 -0.187 0.102 RESID 69 (L): 0.164 0.129 0.083 0.343 0.097 -0.247 RESID 70 (N): 0.798 -0.069 -0.143 0.587 0.211 0.400 RESID 71 (M): -1.307 0.032 -0.690 -0.374 -0.212 0.490 RESID 72 (R): 2.129 -0.045 0.008 -0.503 0.104 0.239 RESID 73 (F): 0.674 0.286 0.123 -1.433 0.669 0.059 RESID 74 (A): -2.068 -0.002 -0.055 0.090 1.958 0.300 RESID 75 (S): -0.939 -0.530 ----- 0.421 -0.532 0.325 RESID 76 (S): 0.052 -0.119 ----- 1.176 0.088 -0.068 RESID 77 (M): -1.642 -0.097 0.215 1.020 2.365 0.630 RESID 78 (A): -1.338 -0.093 -1.289 -0.039 2.482 0.288 RESID 79 (E): -1.472 -0.048 -0.407 0.009 0.319 -0.361 RESID 80 (I): -1.563 0.174 1.157 -1.199 0.321 -0.074 RESID 81 (A): 0.310 -0.172 -1.696 -0.051 -0.860 0.285 RESID 82 (A): -2.620 0.169 -1.116 -0.961 0.838 -0.070 RESID 83 (S): -2.310 0.104 -0.310 -2.029 0.407 -0.303 RESID 84 (E): 6.473 -0.167 1.288 1.219 -2.203 0.485 RESID 85 (E): 3.176 -0.151 -0.812 0.212 -0.005 -0.143 RESID 86 (G): 2.264 ----- -0.007 0.256 ----- 0.019 RESID 87 (G): 2.590 ----- 0.430 0.626 ----- 0.384 RESID 88 (G): -0.696 ----- 0.626 0.717 ----- 0.761 RESID 89 (S): -2.796 0.110 -0.581 0.842 0.782 -0.047 RESID 90 (L): 1.539 -0.025 1.218 0.756 -0.087 -0.041 RESID 91 (S): -0.119 ----- 1.386 -0.744 -0.841 0.232 RESID 92 (T): 4.443 -0.266 0.035 1.485 -0.607 0.238 RESID 93 (K): -2.460 -0.463 ----- 1.976 1.679 0.581 RESID 94 (T): -2.093 -0.249 0.652 1.776 -0.682 0.365 RESID 95 (S): 2.531 -0.073 1.741 0.311 -0.911 0.683 RESID 96 (S): 2.898 0.183 ----- 0.909 -0.129 0.807 RESID 97 (I): -1.007 -0.033 -0.119 1.193 0.976 0.832 RESID 98 (A): 0.593 -0.066 1.055 1.304 0.280 0.202 RESID 99 (S): 0.929 0.136 0.663 0.698 0.215 0.819 RESID 100 (A): -0.120 0.177 2.210 0.417 0.218 0.990 RESID 101 (M): 0.383 -0.035 -1.194 1.011 1.779 0.212 RESID 102 (S): 1.196 0.163 -0.323 0.956 -0.254 0.281 RESID 103 (N): -1.354 -0.073 -0.588 0.792 -0.275 0.163 RESID 104 (A): -0.307 0.216 1.820 0.007 0.065 -0.036 RESID 105 (F): -0.852 -0.247 1.589 3.454 -0.317 0.524 RESID 106 (L): 3.015 -0.338 0.692 1.380 -0.399 0.424 RESID 107 (Q): -3.045 -0.122 -0.847 -0.096 0.509 0.335 RESID 108 (T): -4.818 0.245 0.245 -2.129 0.921 0.127 RESID 109 (T): 0.163 0.291 0.871 0.539 1.312 1.448 RESID 110 (G): -0.789 ----- -0.795 0.065 ----- 0.544 RESID 111 (V): 0.854 -0.113 -0.658 1.033 0.043 0.478 RESID 112 (V): 2.054 -1.175 -0.663 3.194 0.447 0.357 RESID 113 (N): ----- -0.243 ----- -2.282 -1.272 ----- RESID 114 (Q): -3.496 -0.317 -0.536 -0.687 -0.553 0.043 RESID 115 (P): ----- 0.136 ----- 0.751 -0.040 ----- RESID 116 (F): 0.604 -0.374 -1.185 0.641 0.190 -0.779 RESID 117 (I): -0.604 -0.125 1.091 0.876 0.548 0.339 RESID 118 (N): 1.649 -0.155 -0.283 -0.845 -1.286 0.797 RESID 119 (E): 0.844 -0.011 -0.048 0.634 0.173 0.906 RESID 120 (I): -1.871 -0.033 0.043 -2.232 -2.362 0.508 RESID 121 (T): -0.698 -0.153 0.547 1.180 -0.216 0.760 RESID 122 (Q): 2.435 -0.049 0.568 0.709 0.067 0.378 RESID 123 (L): 1.384 -0.240 -1.280 1.970 2.206 0.595 RESID 124 (V): -2.781 -0.130 -0.966 0.179 0.365 0.313 RESID 125 (S): -2.365 -0.065 -1.065 0.479 -0.010 0.155 RESID 126 (M): -0.232 0.071 0.846 -0.608 0.089 0.403 RESID 127 (F): 0.943 0.199 0.993 -0.632 0.490 0.482 RESID 128 (A): -0.024 0.061 -1.476 -0.013 0.757 0.631 RESID 129 (Q): -3.524 0.157 -0.781 -0.834 0.433 0.047 RESID 130 (A): 2.910 0.032 0.014 0.755 0.502 -0.049 RESID 131 (G): -0.049 ----- -0.866 0.922 ----- 0.532 RESID 132 (M): -0.950 0.063 0.091 -1.726 -0.465 0.102 RESID 133 (N): 4.118 -0.075 1.046 0.207 0.272 0.484 RESID 134 (D): 4.420 0.248 0.130 -0.523 0.555 -0.019 RESID 135 (V): 1.501 0.087 0.555 -1.219 0.359 0.332 RESID 136 (S): 1.755 -0.235 -0.381 0.085 2.551 0.280 DATA CS_STAT_INFO N RMS: 2.250 ppm Count: 124 Average Difference: 0.139 +/- 2.255 ppm DATA CS_STAT_INFO HA RMS: 0.231 ppm Count: 140 Average Difference: -0.006 +/- 0.232 ppm DATA CS_STAT_INFO C RMS: 0.897 ppm Count: 120 Average Difference: -0.132 +/- 0.891 ppm DATA CS_STAT_INFO CA RMS: 1.018 ppm Count: 133 Average Difference: -0.168 +/- 1.008 ppm DATA CS_STAT_INFO CB RMS: 0.946 ppm Count: 123 Average Difference: -0.184 +/- 0.932 ppm DATA CS_STAT_INFO HN RMS: 0.434 ppm Count: 124 Average Difference: -0.204 +/- 0.385 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 3 (G): CA 45.200 45.200 45.341 -0.141 RESID 4 (N): N 124.083 124.083 120.576 3.507 RESID 4 (N): HA 4.530 4.530 4.701 -0.171 RESID 4 (N): C 179.449 179.449 174.884 4.565 RESID 4 (N): CA 54.803 54.803 52.739 2.064 RESID 4 (N): CB 41.106 41.106 39.237 1.869 RESID 4 (N): H 7.981 7.981 8.180 -0.199 RESID 6 (H): HA 4.693 4.693 4.621 0.072 RESID 6 (H): CA 56.115 56.115 56.293 -0.178 RESID 6 (H): CB 31.011 31.011 30.239 0.771 RESID 7 (T): N 115.238 115.238 119.761 -4.523 RESID 7 (T): HA 4.318 4.318 4.556 -0.238 RESID 7 (T): C 173.970 173.970 172.964 1.006 RESID 7 (T): CA 62.099 62.099 60.387 1.712 RESID 7 (T): CB 69.779 69.779 69.458 0.321 RESID 7 (T): H 8.120 8.120 8.107 0.013 RESID 8 (T): N 115.713 115.713 117.710 -1.997 RESID 8 (T): HA 4.146 4.146 4.143 0.003 RESID 8 (T): C 172.664 172.664 173.342 -0.678 RESID 8 (T): CA 58.349 58.349 59.221 -0.872 RESID 8 (T): CB 69.219 69.219 69.924 -0.705 RESID 8 (T): H 7.977 7.977 8.069 -0.092 RESID 9 (P): HA 3.939 3.939 3.912 0.027 RESID 9 (P): CA 62.965 62.965 64.139 -1.174 RESID 9 (P): CB 30.610 30.610 30.689 -0.079 RESID 10 (W): N 111.487 111.487 114.112 -2.625 RESID 10 (W): HA 4.899 4.899 4.550 0.349 RESID 10 (W): C 175.817 175.817 176.730 -0.913 RESID 10 (W): CA 54.292 54.292 55.543 -1.251 RESID 10 (W): CB 31.219 31.219 28.385 2.834 RESID 10 (W): H 6.681 6.681 7.067 -0.386 RESID 11 (T): N 106.120 106.120 114.138 -8.018 RESID 11 (T): HA 3.905 3.905 4.077 -0.172 RESID 11 (T): C 173.970 173.970 174.032 -0.062 RESID 11 (T): CA 63.937 63.937 64.697 -0.760 RESID 11 (T): CB 69.242 69.242 69.254 -0.012 RESID 11 (T): H 7.189 7.189 7.547 -0.358 RESID 12 (N): N 116.403 116.403 115.409 0.994 RESID 12 (N): HA 5.115 5.115 5.118 -0.003 RESID 12 (N): C 172.889 172.889 173.664 -0.775 RESID 12 (N): CA 51.276 51.276 50.719 0.556 RESID 12 (N): CB 40.474 40.474 40.048 0.426 RESID 12 (N): H 7.282 7.282 7.709 -0.427 RESID 13 (P): HA 4.210 4.210 4.343 -0.133 RESID 13 (P): CA 65.516 65.516 65.792 -0.276 RESID 13 (P): CB 32.418 32.418 31.959 0.459 RESID 14 (G): N 108.796 108.796 104.091 4.705 RESID 14 (G): C 175.952 175.952 174.800 1.152 RESID 14 (G): CA 47.073 47.073 45.334 1.739 RESID 14 (G): H 8.363 8.363 8.328 0.035 RESID 15 (L): N 124.473 124.473 120.205 4.268 RESID 15 (L): HA 4.335 4.335 4.682 -0.347 RESID 15 (L): C 178.564 178.564 177.342 1.222 RESID 15 (L): CA 57.402 57.402 55.517 1.885 RESID 15 (L): CB 41.600 41.600 42.970 -1.370 RESID 15 (L): H 7.890 7.890 7.498 0.392 RESID 16 (A): N 121.371 121.371 123.736 -2.365 RESID 16 (A): HA 4.000 4.000 4.077 -0.077 RESID 16 (A): C 179.104 179.104 179.688 -0.584 RESID 16 (A): CA 56.360 56.360 55.844 0.516 RESID 16 (A): CB 19.351 19.351 18.259 1.092 RESID 16 (A): H 8.429 8.429 8.678 -0.249 RESID 17 (E): N 117.199 117.199 118.301 -1.102 RESID 17 (E): HA 3.964 3.964 4.077 -0.113 RESID 17 (E): C 177.993 177.993 179.065 -1.072 RESID 17 (E): CA 59.543 59.543 59.214 0.329 RESID 17 (E): CB 29.932 29.932 29.514 0.418 RESID 17 (E): H 8.030 8.030 8.006 0.024 RESID 18 (N): N 118.433 118.433 118.632 -0.199 RESID 18 (N): HA 4.546 4.546 4.471 0.075 RESID 18 (N): C 178.347 178.347 177.741 0.606 RESID 18 (N): CA 56.226 56.226 55.865 0.360 RESID 18 (N): CB 38.124 38.124 38.214 -0.090 RESID 18 (N): H 8.075 8.075 7.969 0.106 RESID 19 (F): N 122.078 122.078 123.409 -1.331 RESID 19 (F): HA 3.881 3.881 4.119 -0.238 RESID 19 (F): C 176.837 176.837 177.106 -0.269 RESID 19 (F): CA 62.230 62.230 61.663 0.567 RESID 19 (F): CB 39.450 39.450 39.058 0.392 RESID 19 (F): H 9.623 9.623 8.902 0.721 RESID 20 (M): N 118.264 118.264 117.125 1.139 RESID 20 (M): HA 4.424 4.424 3.908 0.516 RESID 20 (M): C 178.924 178.924 178.526 0.398 RESID 20 (M): CA 57.480 57.480 57.351 0.129 RESID 20 (M): CB 31.929 31.929 31.155 0.774 RESID 20 (M): H 8.865 8.865 7.907 0.958 RESID 21 (N): N 118.455 118.455 119.653 -1.198 RESID 21 (N): HA 4.542 4.542 4.432 0.110 RESID 21 (N): C 178.249 178.249 177.916 0.333 RESID 21 (N): CA 56.305 56.305 57.103 -0.798 RESID 21 (N): CB 37.916 37.916 38.448 -0.532 RESID 21 (N): H 8.453 8.453 8.332 0.121 RESID 22 (S): N 116.036 116.036 116.220 -0.184 RESID 22 (S): HA 4.196 4.196 4.492 -0.296 RESID 22 (S): C 178.143 178.143 176.555 1.588 RESID 22 (S): CA 62.256 62.256 61.217 1.040 RESID 22 (S): CB 62.870 62.870 62.853 0.017 RESID 22 (S): H 7.959 7.959 8.213 -0.254 RESID 23 (F): N 124.987 124.987 124.733 0.254 RESID 23 (F): HA 4.005 4.005 4.218 -0.213 RESID 23 (F): C 175.652 175.652 177.297 -1.645 RESID 23 (F): CA 60.525 60.525 61.184 -0.659 RESID 23 (F): CB 38.899 38.899 38.759 0.140 RESID 23 (F): H 9.045 9.045 8.376 0.669 RESID 24 (M): N 117.260 117.260 118.302 -1.042 RESID 24 (M): HA 4.040 4.040 3.887 0.153 RESID 24 (M): C 179.797 179.797 178.131 1.666 RESID 24 (M): CA 56.047 56.047 57.006 -0.959 RESID 24 (M): CB 30.308 30.308 31.974 -1.666 RESID 24 (M): H 8.302 8.302 8.594 -0.292 RESID 25 (Q): N 120.167 120.167 119.125 1.042 RESID 25 (Q): HA 3.985 3.985 3.961 0.024 RESID 25 (Q): C 179.870 179.870 178.621 1.249 RESID 25 (Q): CA 59.136 59.136 59.155 -0.019 RESID 25 (Q): CB 28.234 28.234 28.553 -0.319 RESID 25 (Q): H 8.038 8.038 8.184 -0.146 RESID 26 (G): N 107.636 107.636 107.286 0.350 RESID 26 (G): C 176.387 176.387 176.414 -0.027 RESID 26 (G): CA 46.911 46.911 46.135 0.776 RESID 26 (G): H 8.095 8.095 7.837 0.258 RESID 27 (L): N 122.877 122.877 123.663 -0.786 RESID 27 (L): HA 3.783 3.783 3.901 -0.118 RESID 27 (L): C 178.564 178.564 178.735 -0.171 RESID 27 (L): CA 57.262 57.262 57.110 0.152 RESID 27 (L): CB 42.076 42.076 41.624 0.452 RESID 27 (L): H 8.369 8.369 8.030 0.339 RESID 28 (S): N 109.474 109.474 113.035 -3.561 RESID 28 (S): HA 4.138 4.138 4.229 -0.091 RESID 28 (S): C 174.421 174.421 175.392 -0.971 RESID 28 (S): CA 61.153 61.153 60.815 0.338 RESID 28 (S): CB 63.320 63.320 62.954 0.366 RESID 28 (S): H 7.527 7.527 8.216 -0.689 RESID 29 (S): N 114.550 114.550 115.457 -0.907 RESID 29 (S): HA 4.734 4.734 4.535 0.199 RESID 29 (S): C 173.970 173.970 174.196 -0.226 RESID 29 (S): CA 57.927 57.927 58.721 -0.794 RESID 29 (S): CB 64.500 64.500 64.035 0.465 RESID 29 (S): H 7.449 7.449 7.563 -0.114 RESID 30 (M): N 122.420 122.420 122.466 -0.046 RESID 30 (M): HA 4.952 4.952 4.841 0.111 RESID 30 (M): C 174.195 174.195 174.234 -0.039 RESID 30 (M): CA 53.638 53.638 51.276 2.362 RESID 30 (M): CB 32.305 32.305 31.858 0.447 RESID 30 (M): H 7.674 7.674 7.720 -0.046 RESID 31 (P): HA 4.669 4.669 4.473 0.196 RESID 31 (P): CA 62.880 62.880 63.459 -0.579 RESID 31 (P): CB 32.742 32.742 31.660 1.082 RESID 32 (G): N 106.222 106.222 110.185 -3.963 RESID 32 (G): C 172.454 172.454 173.006 -0.552 RESID 32 (G): CA 45.608 45.608 45.409 0.199 RESID 32 (G): H 8.415 8.415 8.449 -0.034 RESID 33 (F): N 116.404 116.404 119.441 -3.037 RESID 33 (F): HA 5.167 5.167 5.256 -0.089 RESID 33 (F): C 176.387 176.387 174.887 1.500 RESID 33 (F): CA 56.750 56.750 57.355 -0.605 RESID 33 (F): CB 42.080 42.080 41.691 0.389 RESID 33 (F): H 7.871 7.871 7.463 0.408 RESID 34 (T): N 113.684 113.684 111.682 2.002 RESID 34 (T): HA 4.545 4.545 4.487 0.058 RESID 34 (T): C 175.066 175.066 174.614 0.452 RESID 34 (T): CA 60.339 60.339 59.789 0.550 RESID 34 (T): CB 70.381 70.381 71.002 -0.621 RESID 34 (T): H 8.899 8.899 7.907 0.992 RESID 35 (A): N 122.927 122.927 126.128 -3.201 RESID 35 (A): HA 4.092 4.092 4.193 -0.101 RESID 35 (A): C 180.755 180.755 179.575 1.180 RESID 35 (A): CA 55.827 55.827 55.393 0.434 RESID 35 (A): CB 18.098 18.098 18.657 -0.559 RESID 35 (A): H 8.864 8.864 8.707 0.157 RESID 36 (S): N 112.708 112.708 113.390 -0.682 RESID 36 (S): HA 4.276 4.276 4.176 0.100 RESID 36 (S): C 177.033 177.033 176.709 0.324 RESID 36 (S): CA 61.403 61.403 61.657 -0.254 RESID 36 (S): CB 62.371 62.371 62.651 -0.280 RESID 36 (S): H 8.389 8.389 8.285 0.104 RESID 37 (Q): N 121.595 121.595 121.431 0.164 RESID 37 (Q): HA 4.272 4.272 4.179 0.093 RESID 37 (Q): C 179.149 179.149 178.700 0.449 RESID 37 (Q): CA 58.638 58.638 58.997 -0.359 RESID 37 (Q): CB 29.123 29.123 28.400 0.723 RESID 37 (Q): H 7.621 7.621 7.672 -0.051 RESID 38 (L): N 119.852 119.852 121.229 -1.377 RESID 38 (L): HA 3.838 3.838 3.946 -0.108 RESID 38 (L): C 179.675 179.675 179.224 0.451 RESID 38 (L): CA 57.929 57.929 58.430 -0.501 RESID 38 (L): CB 40.918 40.918 41.521 -0.603 RESID 38 (L): H 8.341 8.341 8.724 -0.383 RESID 39 (D): N 122.065 122.065 119.795 2.270 RESID 39 (D): HA 4.439 4.439 4.253 0.186 RESID 39 (D): C 179.224 179.224 178.313 0.911 RESID 39 (D): CA 57.710 57.710 58.032 -0.322 RESID 39 (D): CB 40.245 40.245 40.862 -0.617 RESID 39 (D): H 7.955 7.955 8.450 -0.495 RESID 40 (D): N 121.957 121.957 119.995 1.962 RESID 40 (D): HA 4.483 4.483 4.389 0.094 RESID 40 (D): C 179.600 179.600 178.575 1.025 RESID 40 (D): CA 57.745 57.745 57.286 0.459 RESID 40 (D): CB 40.190 40.190 40.796 -0.606 RESID 40 (D): H 8.022 8.022 7.854 0.168 RESID 41 (M): N 121.160 121.160 120.347 0.813 RESID 41 (M): HA 4.204 4.204 4.085 0.119 RESID 41 (M): C 177.693 177.693 178.031 -0.338 RESID 41 (M): CA 57.634 57.634 58.002 -0.368 RESID 41 (M): CB 31.422 31.422 32.327 -0.905 RESID 41 (M): H 8.668 8.668 8.556 0.112 RESID 42 (S): N 116.421 116.421 114.009 2.412 RESID 42 (S): HA 4.304 4.304 4.194 0.110 RESID 42 (S): C 177.483 177.483 176.548 0.935 RESID 42 (S): CA 62.075 62.075 62.094 -0.019 RESID 42 (S): CB 62.765 62.765 63.011 -0.246 RESID 42 (S): H 8.375 8.375 8.342 0.033 RESID 43 (T): N 118.797 118.797 118.922 -0.125 RESID 43 (T): HA 4.042 4.042 4.295 -0.253 RESID 43 (T): C 177.258 177.258 176.944 0.314 RESID 43 (T): CA 66.584 66.584 66.377 0.207 RESID 43 (T): CB 68.490 68.490 68.733 -0.243 RESID 43 (T): H 7.928 7.928 7.729 0.199 RESID 44 (I): N 122.960 122.960 121.121 1.839 RESID 44 (I): HA 3.930 3.930 3.772 0.158 RESID 44 (I): C 178.564 178.564 177.485 1.079 RESID 44 (I): CA 64.483 64.483 62.817 1.666 RESID 44 (I): CB 38.015 38.015 36.154 1.861 RESID 44 (I): H 7.863 7.863 8.458 -0.595 RESID 45 (A): N 124.792 124.792 123.548 1.244 RESID 45 (A): HA 4.122 4.122 3.870 0.252 RESID 45 (A): C 179.404 179.404 179.671 -0.267 RESID 45 (A): CA 56.009 56.009 55.278 0.731 RESID 45 (A): CB 18.908 18.908 17.988 0.921 RESID 45 (A): H 8.853 8.853 7.780 1.073 RESID 46 (Q): N 116.307 116.307 118.096 -1.789 RESID 46 (Q): HA 4.068 4.068 4.133 -0.065 RESID 46 (Q): C 179.014 179.014 178.821 0.193 RESID 46 (Q): CA 58.903 58.903 58.786 0.117 RESID 46 (Q): CB 28.250 28.250 28.222 0.028 RESID 46 (Q): H 8.238 8.238 7.982 0.256 RESID 47 (S): N 115.959 115.959 115.242 0.717 RESID 47 (S): HA 4.261 4.261 4.130 0.131 RESID 47 (S): C 177.483 177.483 176.640 0.843 RESID 47 (S): CA 61.526 61.526 61.273 0.253 RESID 47 (S): CB 62.842 62.842 63.070 -0.228 RESID 47 (S): H 8.223 8.223 7.801 0.422 RESID 48 (M): N 121.963 121.963 119.327 2.636 RESID 48 (M): HA 4.110 4.110 4.351 -0.241 RESID 48 (M): C 177.798 177.798 177.758 0.040 RESID 48 (M): CA 57.531 57.531 57.492 0.039 RESID 48 (M): CB 31.169 31.169 32.326 -1.157 RESID 48 (M): H 8.245 8.245 7.942 0.303 RESID 49 (V): N 119.045 119.045 121.651 -2.606 RESID 49 (V): HA 3.300 3.300 3.572 -0.272 RESID 49 (V): C 177.910 177.910 178.129 -0.219 RESID 49 (V): CA 67.811 67.811 67.048 0.763 RESID 49 (V): CB 31.370 31.370 30.570 0.800 RESID 49 (V): H 7.809 7.809 8.100 -0.291 RESID 50 (Q): N 118.357 118.357 118.735 -0.378 RESID 50 (Q): HA 4.091 4.091 4.020 0.071 RESID 50 (Q): C 179.449 179.449 178.361 1.088 RESID 50 (Q): CA 59.056 59.056 58.814 0.242 RESID 50 (Q): CB 28.020 28.020 27.900 0.120 RESID 50 (Q): H 8.225 8.225 8.235 -0.010 RESID 51 (S): N 117.253 117.253 113.638 3.615 RESID 51 (S): HA 4.235 4.235 4.350 -0.115 RESID 51 (S): C 176.374 176.374 176.147 0.227 RESID 51 (S): CA 62.752 62.752 60.580 2.172 RESID 51 (S): CB 62.963 62.963 62.546 0.417 RESID 51 (S): H 8.328 8.328 7.559 0.769 RESID 52 (I): N 123.114 123.114 123.626 -0.512 RESID 52 (I): HA 3.599 3.599 3.773 -0.174 RESID 52 (I): C 178.684 178.684 177.628 1.056 RESID 52 (I): CA 64.736 64.736 63.638 1.098 RESID 52 (I): CB 37.838 37.838 36.582 1.256 RESID 52 (I): H 8.147 8.147 7.128 1.019 RESID 53 (Q): N 120.011 120.011 119.251 0.760 RESID 53 (Q): HA 3.946 3.946 3.960 -0.014 RESID 53 (Q): C 179.014 179.014 178.788 0.226 RESID 53 (Q): CA 59.501 59.501 58.770 0.731 RESID 53 (Q): CB 27.901 27.901 27.949 -0.048 RESID 53 (Q): H 8.583 8.583 8.452 0.131 RESID 54 (S): N 115.479 115.479 114.723 0.756 RESID 54 (S): HA 4.302 4.302 4.275 0.027 RESID 54 (S): C 176.822 176.822 176.583 0.239 RESID 54 (S): CA 61.492 61.492 61.409 0.083 RESID 54 (S): CB 62.880 62.880 63.248 -0.368 RESID 54 (S): H 8.271 8.271 7.634 0.637 RESID 55 (L): N 121.519 121.519 122.792 -1.273 RESID 55 (L): HA 4.068 4.068 3.997 0.071 RESID 55 (L): C 179.434 179.434 178.110 1.324 RESID 55 (L): CA 57.793 57.793 58.371 -0.578 RESID 55 (L): CB 42.245 42.245 41.833 0.412 RESID 55 (L): H 7.974 7.974 7.666 0.308 RESID 56 (A): N 121.040 121.040 117.039 4.001 RESID 56 (A): HA 4.228 4.228 4.292 -0.064 RESID 56 (A): C 180.530 180.530 177.656 2.874 RESID 56 (A): CA 54.331 54.331 53.137 1.194 RESID 56 (A): CB 18.075 18.075 18.709 -0.634 RESID 56 (A): H 8.032 8.032 7.952 0.080 RESID 57 (A): N 121.325 121.325 120.911 0.414 RESID 57 (A): HA 4.219 4.219 4.290 -0.071 RESID 57 (A): C 179.344 179.344 179.204 0.140 RESID 57 (A): CA 54.446 54.446 53.902 0.544 RESID 57 (A): CB 18.470 18.470 19.366 -0.895 RESID 57 (A): H 8.030 8.030 7.476 0.554 RESID 58 (Q): N 114.257 114.257 116.812 -2.555 RESID 58 (Q): HA 4.356 4.356 4.273 0.083 RESID 58 (Q): C 176.612 176.612 176.761 -0.149 RESID 58 (Q): CA 55.957 55.957 56.285 -0.328 RESID 58 (Q): CB 29.767 29.767 29.564 0.203 RESID 58 (Q): H 7.751 7.751 8.238 -0.487 RESID 59 (G): N 108.304 108.304 107.276 1.028 RESID 59 (G): C 174.856 174.856 174.579 0.277 RESID 59 (G): CA 46.197 46.197 45.557 0.640 RESID 59 (G): H 7.910 7.910 7.796 0.114 RESID 60 (R): N 118.258 118.258 117.835 0.423 RESID 60 (R): HA 4.553 4.553 4.538 0.015 RESID 60 (R): C 175.847 175.847 175.580 0.267 RESID 60 (R): CA 55.658 55.658 54.650 1.008 RESID 60 (R): CB 31.714 31.714 31.242 0.472 RESID 60 (R): H 8.108 8.108 8.083 0.025 RESID 61 (T): N 115.924 115.924 113.582 2.342 RESID 61 (T): HA 4.785 4.785 4.275 0.510 RESID 61 (T): C 173.654 173.654 174.300 -0.646 RESID 61 (T): CA 63.140 63.140 63.028 0.112 RESID 61 (T): CB 68.602 68.602 68.279 0.323 RESID 61 (T): H 7.970 7.970 7.758 0.212 RESID 62 (S): N 119.666 119.666 121.351 -1.685 RESID 62 (S): HA 4.902 4.902 5.117 -0.215 RESID 62 (S): C 173.207 173.207 173.465 -0.258 RESID 62 (S): CA 56.193 56.193 54.459 1.734 RESID 62 (S): CB 63.781 63.781 65.196 -1.415 RESID 62 (S): H 7.788 7.788 7.908 -0.120 RESID 63 (P): HA 4.313 4.313 4.306 0.007 RESID 63 (P): CA 65.746 65.746 65.561 0.185 RESID 63 (P): CB 32.147 32.147 31.874 0.273 RESID 64 (N): HA 4.550 4.550 4.539 0.011 RESID 64 (N): CA 56.202 56.202 55.962 0.239 RESID 64 (N): CB 38.000 38.000 38.354 -0.354 RESID 65 (K): N 120.530 120.530 120.002 0.528 RESID 65 (K): HA 4.197 4.197 4.077 0.120 RESID 65 (K): C 178.999 178.999 179.216 -0.217 RESID 65 (K): CA 58.250 58.250 59.478 -1.228 RESID 65 (K): CB 32.498 32.498 32.659 -0.161 RESID 65 (K): H 7.770 7.770 7.689 0.081 RESID 66 (L): N 118.804 118.804 118.832 -0.028 RESID 66 (L): HA 4.070 4.070 4.159 -0.089 RESID 66 (L): C 178.928 178.928 178.807 0.121 RESID 66 (L): CA 57.928 57.928 57.429 0.499 RESID 66 (L): CB 41.329 41.329 41.499 -0.170 RESID 66 (L): H 7.932 7.932 8.532 -0.600 RESID 67 (Q): N 119.307 119.307 119.134 0.173 RESID 67 (Q): HA 4.224 4.224 4.057 0.167 RESID 67 (Q): C 178.789 178.789 178.271 0.518 RESID 67 (Q): CA 58.862 58.862 59.311 -0.449 RESID 67 (Q): CB 28.052 28.052 28.497 -0.445 RESID 67 (Q): H 8.160 8.160 8.196 -0.036 RESID 68 (A): N 122.124 122.124 121.750 0.374 RESID 68 (A): HA 4.190 4.190 4.141 0.049 RESID 68 (A): C 180.320 180.320 179.638 0.682 RESID 68 (A): CA 55.282 55.282 54.955 0.328 RESID 68 (A): CB 18.251 18.251 18.295 -0.044 RESID 68 (A): H 7.844 7.844 7.587 0.257 RESID 69 (L): N 119.481 119.481 118.853 0.628 RESID 69 (L): HA 3.912 3.912 3.869 0.043 RESID 69 (L): C 178.864 178.864 179.236 -0.372 RESID 69 (L): CA 57.904 57.904 57.070 0.834 RESID 69 (L): CB 41.052 41.052 39.960 1.092 RESID 69 (L): H 7.819 7.819 7.682 0.137 RESID 70 (N): N 119.633 119.633 119.009 0.624 RESID 70 (N): HA 4.553 4.553 4.954 -0.401 RESID 70 (N): C 177.483 177.483 178.022 -0.539 RESID 70 (N): CA 57.125 57.125 56.759 0.366 RESID 70 (N): CB 38.392 38.392 38.527 -0.135 RESID 70 (N): H 8.265 8.265 8.103 0.162 RESID 71 (M): N 118.024 118.024 118.787 -0.763 RESID 71 (M): HA 4.201 4.201 4.337 -0.136 RESID 71 (M): C 178.279 178.279 178.563 -0.284 RESID 71 (M): CA 59.445 59.445 59.307 0.138 RESID 71 (M): CB 32.313 32.313 32.545 -0.232 RESID 71 (M): H 8.098 8.098 7.704 0.394 RESID 72 (R): N 121.985 121.985 120.844 1.141 RESID 72 (R): HA 3.981 3.981 3.970 0.011 RESID 72 (R): C 179.059 179.059 178.645 0.414 RESID 72 (R): CA 59.058 59.058 59.635 -0.577 RESID 72 (R): CB 30.120 30.120 30.097 0.023 RESID 72 (R): H 8.292 8.292 8.115 0.177 RESID 73 (F): N 122.085 122.085 120.717 1.368 RESID 73 (F): HA 4.529 4.529 4.196 0.333 RESID 73 (F): C 177.258 177.258 177.005 0.253 RESID 73 (F): CA 59.248 59.248 60.631 -1.383 RESID 73 (F): CB 39.527 39.527 38.699 0.828 RESID 73 (F): H 8.703 8.703 8.599 0.104 RESID 74 (A): N 119.273 119.273 120.941 -1.668 RESID 74 (A): HA 3.764 3.764 3.755 0.009 RESID 74 (A): C 179.374 179.374 179.474 -0.100 RESID 74 (A): CA 55.324 55.324 55.063 0.261 RESID 74 (A): CB 20.509 20.509 18.635 1.874 RESID 74 (A): H 8.598 8.598 7.914 0.684 RESID 75 (S): N 113.611 113.611 113.709 -0.098 RESID 75 (S): HA 3.636 3.636 4.241 -0.605 RESID 75 (S): CA 61.936 61.936 61.387 0.549 RESID 75 (S): CB 61.869 61.869 62.685 -0.816 RESID 75 (S): H 8.780 8.780 8.283 0.497 RESID 76 (S): N 119.013 119.013 119.384 -0.371 RESID 76 (S): HA 4.310 4.310 4.618 -0.308 RESID 76 (S): CA 62.536 62.536 61.284 1.252 RESID 76 (S): CB 62.943 62.943 62.868 0.075 RESID 76 (S): H 8.210 8.210 8.183 0.027 RESID 77 (M): N 120.105 120.105 121.597 -1.492 RESID 77 (M): HA 4.027 4.027 4.288 -0.261 RESID 77 (M): C 178.354 178.354 178.526 -0.172 RESID 77 (M): CA 59.954 59.954 58.978 0.976 RESID 77 (M): CB 34.616 34.616 32.417 2.199 RESID 77 (M): H 8.005 8.005 7.446 0.559 RESID 78 (A): N 121.530 121.530 122.519 -0.989 RESID 78 (A): HA 3.933 3.933 4.042 -0.109 RESID 78 (A): C 178.354 178.354 179.694 -1.340 RESID 78 (A): CA 55.427 55.427 55.343 0.084 RESID 78 (A): CB 20.344 20.344 17.834 2.510 RESID 78 (A): H 8.550 8.550 7.803 0.748 RESID 79 (E): N 117.137 117.137 117.749 -0.612 RESID 79 (E): HA 3.919 3.919 4.056 -0.138 RESID 79 (E): C 178.894 178.894 178.225 0.669 RESID 79 (E): CA 59.445 59.445 58.994 0.451 RESID 79 (E): CB 29.895 29.895 29.672 0.223 RESID 79 (E): H 7.737 7.737 7.955 -0.218 RESID 80 (I): N 118.063 118.063 118.188 -0.125 RESID 80 (I): HA 3.932 3.932 3.981 -0.049 RESID 80 (I): C 179.014 179.014 177.823 1.191 RESID 80 (I): CA 63.727 63.727 63.938 -0.211 RESID 80 (I): CB 38.208 38.208 38.415 -0.207 RESID 80 (I): H 7.239 7.239 7.178 0.061 RESID 81 (A): N 121.494 121.494 122.092 -0.598 RESID 81 (A): HA 3.961 3.961 4.276 -0.315 RESID 81 (A): C 177.258 177.258 178.368 -1.110 RESID 81 (A): CA 54.668 54.668 53.895 0.773 RESID 81 (A): CB 17.887 17.887 18.472 -0.585 RESID 81 (A): H 8.495 8.495 8.545 -0.050 RESID 82 (A): N 116.416 116.416 119.336 -2.920 RESID 82 (A): HA 4.316 4.316 4.112 0.204 RESID 82 (A): C 177.693 177.693 177.756 -0.063 RESID 82 (A): CA 52.630 52.630 53.368 -0.738 RESID 82 (A): CB 19.224 19.224 18.919 0.305 RESID 82 (A): H 8.034 8.034 7.785 0.249 RESID 83 (S): N 112.672 112.672 113.686 -1.014 RESID 83 (S): HA 4.299 4.299 4.384 -0.085 RESID 83 (S): C 174.856 174.856 174.546 0.310 RESID 83 (S): CA 59.329 59.329 57.090 2.239 RESID 83 (S): CB 63.943 63.943 62.434 1.509 RESID 83 (S): H 7.437 7.437 7.619 -0.182 RESID 84 (E): N 122.890 122.890 126.282 -3.392 RESID 84 (E): HA 4.420 4.420 4.102 0.318 RESID 84 (E): C 176.597 176.597 176.836 -0.239 RESID 84 (E): CA 56.586 56.586 57.798 -1.212 RESID 84 (E): CB 30.648 30.648 29.564 1.084 RESID 84 (E): H 8.245 8.245 7.965 0.280 RESID 85 (E): N 122.062 122.062 118.001 4.061 RESID 85 (E): HA 4.285 4.285 4.046 0.239 RESID 85 (E): C 177.258 177.258 177.530 -0.272 RESID 85 (E): CA 57.128 57.128 58.177 -1.049 RESID 85 (E): CB 30.121 30.121 29.626 0.495 RESID 85 (E): H 8.477 8.477 8.070 0.407 RESID 86 (G): N 110.431 110.431 107.327 3.104 RESID 86 (G): C 174.856 174.856 173.681 1.175 RESID 86 (G): CA 45.654 45.654 44.369 1.285 RESID 86 (G): H 8.563 8.563 7.674 0.889 RESID 87 (G): N 108.508 108.508 114.394 -5.886 RESID 87 (G): C 174.436 174.436 173.526 0.910 RESID 87 (G): CA 45.396 45.396 44.465 0.931 RESID 87 (G): H 8.274 8.274 7.712 0.562 RESID 88 (G): N 107.821 107.821 108.607 -0.786 RESID 88 (G): C 173.325 173.325 173.229 0.096 RESID 88 (G): CA 44.814 44.814 43.516 1.298 RESID 88 (G): H 8.105 8.105 8.371 -0.266 RESID 89 (S): N 115.747 115.747 114.580 1.167 RESID 89 (S): HA 4.582 4.582 4.322 0.260 RESID 89 (S): C 175.066 175.066 175.885 -0.819 RESID 89 (S): CA 57.256 57.256 58.223 -0.967 RESID 89 (S): CB 65.130 65.130 63.785 1.345 RESID 89 (S): H 8.476 8.476 8.243 0.233 RESID 90 (L): N 124.735 124.735 123.198 1.537 RESID 90 (L): HA 4.106 4.106 4.078 0.028 RESID 90 (L): C 179.434 179.434 178.257 1.177 RESID 90 (L): CA 58.434 58.434 57.393 1.041 RESID 90 (L): CB 41.377 41.377 41.215 0.162 RESID 90 (L): H 8.860 8.860 9.525 -0.665 RESID 91 (S): N 113.851 113.851 114.744 -0.893 RESID 91 (S): C 177.325 177.325 176.150 1.175 RESID 91 (S): CA 61.261 61.261 61.995 -0.734 RESID 91 (S): CB 62.010 62.010 62.717 -0.707 RESID 91 (S): H 8.537 8.537 8.776 -0.239 RESID 92 (T): N 120.889 120.889 118.671 2.218 RESID 92 (T): HA 3.993 3.993 4.069 -0.076 RESID 92 (T): C 176.162 176.162 176.612 -0.450 RESID 92 (T): CA 66.467 66.467 66.239 0.228 RESID 92 (T): CB 68.285 68.285 68.627 -0.342 RESID 92 (T): H 7.795 7.795 7.384 0.411 RESID 93 (K): N 120.210 120.210 122.726 -2.516 RESID 93 (K): HA 3.798 3.798 3.716 0.082 RESID 93 (K): CA 61.044 61.044 60.071 0.973 RESID 93 (K): CB 33.470 33.470 31.888 1.582 RESID 93 (K): H 8.098 8.098 7.882 0.216 RESID 94 (T): N 111.485 111.485 113.590 -2.105 RESID 94 (T): HA 3.936 3.936 4.156 -0.220 RESID 94 (T): C 177.033 177.033 176.711 0.322 RESID 94 (T): CA 66.974 66.974 65.999 0.975 RESID 94 (T): CB 68.013 68.013 68.679 -0.666 RESID 94 (T): H 8.891 8.891 8.461 0.430 RESID 95 (S): N 118.938 118.938 117.091 1.847 RESID 95 (S): HA 4.394 4.394 4.250 0.144 RESID 95 (S): C 177.828 177.828 176.589 1.239 RESID 95 (S): CA 61.990 61.990 62.015 -0.025 RESID 95 (S): CB 62.580 62.580 62.950 -0.370 RESID 95 (S): H 8.118 8.118 7.694 0.424 RESID 96 (S): N 121.520 121.520 118.638 2.882 RESID 96 (S): HA 4.457 4.457 4.261 0.196 RESID 96 (S): CA 62.695 62.695 62.246 0.449 RESID 96 (S): CB 62.796 62.796 63.086 -0.290 RESID 96 (S): H 8.603 8.603 7.665 0.938 RESID 97 (I): N 122.420 122.420 122.717 -0.297 RESID 97 (I): HA 3.792 3.792 3.658 0.134 RESID 97 (I): C 177.693 177.693 177.882 -0.189 RESID 97 (I): CA 66.722 66.722 65.883 0.839 RESID 97 (I): CB 38.645 38.645 37.856 0.789 RESID 97 (I): H 8.516 8.516 8.137 0.379 RESID 98 (A): N 122.031 122.031 121.765 0.266 RESID 98 (A): HA 4.063 4.063 4.204 -0.141 RESID 98 (A): C 180.740 180.740 179.880 0.860 RESID 98 (A): CA 56.158 56.158 55.179 0.979 RESID 98 (A): CB 18.347 18.347 18.241 0.106 RESID 98 (A): H 8.437 8.437 7.957 0.480 RESID 99 (S): N 115.676 115.676 114.492 1.184 RESID 99 (S): HA 4.369 4.369 4.307 0.062 RESID 99 (S): C 177.168 177.168 176.593 0.575 RESID 99 (S): CA 61.959 61.959 60.919 1.040 RESID 99 (S): CB 63.160 63.160 62.737 0.423 RESID 99 (S): H 8.611 8.611 7.757 0.854 RESID 100 (A): N 124.275 124.275 124.260 0.015 RESID 100 (A): HA 4.243 4.243 3.968 0.275 RESID 100 (A): C 181.851 181.851 179.579 2.272 RESID 100 (A): CA 55.321 55.321 54.821 0.500 RESID 100 (A): CB 18.479 18.479 17.996 0.483 RESID 100 (A): H 8.973 8.973 8.011 0.962 RESID 101 (M): N 118.986 118.986 118.784 0.202 RESID 101 (M): HA 4.063 4.063 4.078 -0.015 RESID 101 (M): C 177.483 177.483 178.437 -0.954 RESID 101 (M): CA 60.999 60.999 59.979 1.020 RESID 101 (M): CB 34.583 34.583 32.983 1.600 RESID 101 (M): H 9.072 9.072 8.625 0.447 RESID 102 (S): N 116.650 116.650 115.475 1.175 RESID 102 (S): HA 4.370 4.370 4.378 -0.008 RESID 102 (S): C 176.357 176.357 176.761 -0.404 RESID 102 (S): CA 63.278 63.278 62.315 0.963 RESID 102 (S): CB 62.523 62.523 63.255 -0.733 RESID 102 (S): H 8.673 8.673 8.458 0.215 RESID 103 (N): N 118.060 118.060 120.043 -1.983 RESID 103 (N): HA 4.477 4.477 4.497 -0.020 RESID 103 (N): C 176.603 176.603 177.292 -0.689 RESID 103 (N): CA 56.564 56.564 56.074 0.490 RESID 103 (N): CB 38.362 38.362 38.511 -0.149 RESID 103 (N): H 8.098 8.098 8.263 -0.165 RESID 104 (A): N 122.235 122.235 122.429 -0.194 RESID 104 (A): HA 4.255 4.255 3.935 0.320 RESID 104 (A): C 181.701 181.701 179.729 1.972 RESID 104 (A): CA 54.815 54.815 54.761 0.054 RESID 104 (A): CB 18.177 18.177 17.965 0.212 RESID 104 (A): H 7.919 7.919 7.729 0.190 RESID 105 (F): N 119.159 119.159 119.007 0.152 RESID 105 (F): HA 4.401 4.401 4.550 -0.149 RESID 105 (F): C 179.224 179.224 178.375 0.849 RESID 105 (F): CA 63.744 63.744 61.039 2.704 RESID 105 (F): CB 39.417 39.417 38.614 0.803 RESID 105 (F): H 8.615 8.615 8.387 0.228 RESID 106 (L): N 121.765 121.765 118.718 3.047 RESID 106 (L): HA 3.741 3.741 4.107 -0.366 RESID 106 (L): C 179.074 179.074 178.506 0.568 RESID 106 (L): CA 59.086 59.086 58.042 1.044 RESID 106 (L): CB 41.265 41.265 41.566 -0.301 RESID 106 (L): H 8.259 8.259 8.263 -0.004 RESID 107 (Q): N 114.755 114.755 117.649 -2.894 RESID 107 (Q): HA 4.189 4.189 4.327 -0.138 RESID 107 (Q): C 176.822 176.822 177.872 -1.050 RESID 107 (Q): CA 57.461 57.461 57.720 -0.259 RESID 107 (Q): CB 29.393 29.393 28.794 0.598 RESID 107 (Q): H 8.176 8.176 7.775 0.401 RESID 108 (T): N 108.074 108.074 112.680 -4.606 RESID 108 (T): HA 4.517 4.517 4.360 0.157 RESID 108 (T): C 175.952 175.952 176.124 -0.172 RESID 108 (T): CA 62.526 62.526 64.633 -2.107 RESID 108 (T): CB 70.320 70.320 69.249 1.071 RESID 108 (T): H 7.740 7.740 7.978 -0.238 RESID 109 (T): N 113.029 113.029 112.459 0.570 RESID 109 (T): HA 4.620 4.620 4.621 -0.001 RESID 109 (T): C 176.162 176.162 175.996 0.166 RESID 109 (T): CA 62.255 62.255 61.369 0.886 RESID 109 (T): CB 70.768 70.768 70.965 -0.197 RESID 109 (T): H 8.869 8.869 8.101 0.768 RESID 110 (G): N 109.433 109.433 110.253 -0.820 RESID 110 (G): C 172.889 172.889 174.296 -1.407 RESID 110 (G): CA 45.555 45.555 45.115 0.440 RESID 110 (G): H 8.298 8.298 8.113 0.185 RESID 111 (V): N 119.167 119.167 120.251 -1.084 RESID 111 (V): HA 4.266 4.266 4.299 -0.033 RESID 111 (V): C 174.421 174.421 175.240 -0.819 RESID 111 (V): CA 60.783 60.783 60.229 0.554 RESID 111 (V): CB 35.394 35.394 34.624 0.770 RESID 111 (V): H 7.786 7.786 7.766 0.020 RESID 112 (V): N 124.920 124.920 124.047 0.873 RESID 112 (V): HA 3.251 3.251 4.057 -0.806 RESID 112 (V): C 174.646 174.646 175.031 -0.385 RESID 112 (V): CA 64.409 64.409 61.789 2.620 RESID 112 (V): CB 32.626 32.626 31.978 0.648 RESID 112 (V): H 8.721 8.721 8.297 0.424 RESID 113 (N): HA 4.505 4.505 4.460 0.045 RESID 113 (N): CA 50.080 50.080 52.138 -2.058 RESID 113 (N): CB 36.910 36.910 37.738 -0.828 RESID 114 (Q): N 123.939 123.939 128.016 -4.077 RESID 114 (Q): HA 3.944 3.944 4.366 -0.422 RESID 114 (Q): C 174.811 174.811 174.998 -0.187 RESID 114 (Q): CA 59.348 59.348 59.478 -0.130 RESID 114 (Q): CB 26.505 26.505 26.965 -0.460 RESID 114 (Q): H 8.368 8.368 8.179 0.189 RESID 115 (P): HA 4.243 4.243 4.105 0.138 RESID 115 (P): CA 66.602 66.602 65.965 0.637 RESID 115 (P): CB 31.215 31.215 31.135 0.080 RESID 116 (F): N 117.612 117.612 113.025 4.587 RESID 116 (F): HA 4.209 4.209 4.677 -0.468 RESID 116 (F): C 176.597 176.597 178.102 -1.505 RESID 116 (F): CA 61.261 61.261 60.865 0.396 RESID 116 (F): CB 39.506 39.506 38.675 0.832 RESID 116 (F): H 7.249 7.249 8.067 -0.818 RESID 117 (I): N 119.233 119.233 121.438 -2.205 RESID 117 (I): HA 3.537 3.537 3.874 -0.337 RESID 117 (I): C 178.789 178.789 177.917 0.872 RESID 117 (I): CA 65.677 65.677 65.111 0.566 RESID 117 (I): CB 38.125 38.125 37.593 0.532 RESID 117 (I): H 7.652 7.652 8.094 -0.442 RESID 118 (N): N 119.875 119.875 118.561 1.314 RESID 118 (N): HA 4.304 4.304 4.647 -0.343 RESID 118 (N): C 177.033 177.033 178.006 -0.973 RESID 118 (N): CA 55.716 55.716 55.706 0.010 RESID 118 (N): CB 37.423 37.423 37.973 -0.550 RESID 118 (N): H 8.975 8.975 7.892 1.083 RESID 119 (E): N 121.029 121.029 121.435 -0.406 RESID 119 (E): HA 4.026 4.026 4.134 -0.108 RESID 119 (E): C 178.564 178.564 179.013 -0.449 RESID 119 (E): CA 59.426 59.426 59.292 0.134 RESID 119 (E): CB 29.646 29.646 29.882 -0.236 RESID 119 (E): H 8.120 8.120 7.505 0.615 RESID 120 (I): N 117.654 117.654 119.842 -2.188 RESID 120 (I): HA 3.734 3.734 3.954 -0.220 RESID 120 (I): C 178.279 178.279 178.061 0.218 RESID 120 (I): CA 62.756 62.756 65.060 -2.304 RESID 120 (I): CB 35.645 35.645 38.025 -2.380 RESID 120 (I): H 8.077 8.077 8.616 -0.539 RESID 121 (T): N 112.585 112.585 115.046 -2.461 RESID 121 (T): HA 3.753 3.753 4.011 -0.258 RESID 121 (T): C 177.258 177.258 176.867 0.391 RESID 121 (T): CA 67.090 67.090 66.114 0.976 RESID 121 (T): CB 68.254 68.254 68.297 -0.043 RESID 121 (T): H 8.640 8.640 8.115 0.525 RESID 122 (Q): N 123.063 123.063 120.289 2.774 RESID 122 (Q): HA 4.091 4.091 4.098 -0.007 RESID 122 (Q): C 179.014 179.014 178.665 0.349 RESID 122 (Q): CA 59.192 59.192 58.662 0.530 RESID 122 (Q): CB 28.020 28.020 28.116 -0.096 RESID 122 (Q): H 8.111 8.111 7.898 0.213 RESID 123 (L): N 120.494 120.494 120.195 0.299 RESID 123 (L): HA 3.841 3.841 3.907 -0.066 RESID 123 (L): C 178.354 178.354 179.073 -0.719 RESID 123 (L): CA 58.005 58.005 57.784 0.221 RESID 123 (L): CB 42.580 42.580 41.651 0.929 RESID 123 (L): H 8.131 8.131 7.397 0.734 RESID 124 (V): N 118.543 118.543 120.808 -2.265 RESID 124 (V): HA 3.560 3.560 3.745 -0.185 RESID 124 (V): C 177.453 177.453 178.833 -1.380 RESID 124 (V): CA 67.297 67.297 66.336 0.961 RESID 124 (V): CB 31.526 31.526 30.631 0.895 RESID 124 (V): H 8.732 8.732 8.752 -0.020 RESID 125 (S): N 112.449 112.449 115.045 -2.596 RESID 125 (S): HA 4.044 4.044 4.146 -0.102 RESID 125 (S): C 175.937 175.937 176.988 -1.051 RESID 125 (S): CA 62.356 62.356 62.087 0.269 RESID 125 (S): CB 62.890 62.890 62.991 -0.101 RESID 125 (S): H 7.863 7.863 7.977 -0.114 RESID 126 (M): N 120.797 120.797 121.502 -0.705 RESID 126 (M): HA 4.051 4.051 4.073 -0.022 RESID 126 (M): C 179.254 179.254 178.344 0.910 RESID 126 (M): CA 58.939 58.939 59.197 -0.258 RESID 126 (M): CB 32.625 32.625 32.472 0.153 RESID 126 (M): H 8.033 8.033 7.614 0.419 RESID 127 (F): N 118.244 118.244 117.730 0.514 RESID 127 (F): HA 4.398 4.398 4.199 0.199 RESID 127 (F): C 178.128 178.128 177.176 0.952 RESID 127 (F): CA 59.991 59.991 60.613 -0.622 RESID 127 (F): CB 38.584 38.584 38.135 0.450 RESID 127 (F): H 8.753 8.753 8.417 0.336 RESID 128 (A): N 120.518 120.518 120.857 -0.339 RESID 128 (A): HA 4.152 4.152 4.233 -0.081 RESID 128 (A): C 178.789 178.789 180.501 -1.712 RESID 128 (A): CA 54.570 54.570 54.400 0.170 RESID 128 (A): CB 19.373 19.373 18.701 0.672 RESID 128 (A): H 8.681 8.681 8.253 0.428 RESID 129 (Q): N 115.315 115.315 119.186 -3.871 RESID 129 (Q): HA 4.197 4.197 4.037 0.160 RESID 129 (Q): C 177.258 177.258 177.944 -0.686 RESID 129 (Q): CA 57.519 57.519 58.630 -1.111 RESID 129 (Q): CB 29.271 29.271 28.916 0.355 RESID 129 (Q): H 7.835 7.835 8.027 -0.192 RESID 130 (A): N 121.556 121.556 118.906 2.650 RESID 130 (A): HA 4.285 4.285 4.590 -0.305 RESID 130 (A): C 178.564 178.564 178.302 0.262 RESID 130 (A): CA 53.823 53.823 53.162 0.661 RESID 130 (A): CB 19.058 19.058 18.857 0.201 RESID 130 (A): H 7.758 7.758 7.879 -0.121 RESID 131 (G): N 105.780 105.780 104.683 1.097 RESID 131 (G): C 173.970 173.970 174.536 -0.566 RESID 131 (G): CA 45.702 45.702 45.327 0.375 RESID 131 (G): H 8.222 8.222 7.920 0.302 RESID 132 (M): N 118.358 118.358 120.438 -2.080 RESID 132 (M): HA 4.540 4.540 4.356 0.184 RESID 132 (M): C 175.952 175.952 177.734 -1.782 RESID 132 (M): CA 55.611 55.611 58.027 -2.416 RESID 132 (M): CB 33.473 33.473 33.233 0.240 RESID 132 (M): H 7.763 7.763 7.500 0.263 RESID 133 (N): N 119.002 119.002 117.170 1.832 RESID 133 (N): HA 4.725 4.725 4.717 0.008 RESID 133 (N): C 174.646 174.646 175.183 -0.537 RESID 133 (N): CA 53.512 53.512 54.457 -0.945 RESID 133 (N): CB 39.301 39.301 40.213 -0.912 RESID 133 (N): H 8.289 8.289 8.004 0.285 RESID 134 (D): N 120.907 120.907 115.670 5.237 RESID 134 (D): HA 4.659 4.659 4.716 -0.057 RESID 134 (D): C 176.162 176.162 174.753 1.409 RESID 134 (D): CA 54.379 54.379 53.955 0.424 RESID 134 (D): CB 41.291 41.291 43.255 -1.964 RESID 134 (D): H 8.364 8.364 7.982 0.382 RESID 135 (V): N 119.971 119.971 120.459 -0.488 RESID 135 (V): HA 4.214 4.214 4.245 -0.031 RESID 135 (V): C 176.162 176.162 175.990 0.172 RESID 135 (V): CA 62.157 62.157 62.595 -0.438 RESID 135 (V): CB 32.644 32.644 32.078 0.566 RESID 135 (V): H 8.118 8.118 8.521 -0.403 RESID 136 (S): N 119.918 119.918 120.087 -0.169 RESID 136 (S): HA 4.462 4.462 4.438 0.024 RESID 136 (S): C 173.325 173.325 173.387 -0.062 RESID 136 (S): CA 58.342 58.342 58.302 0.040 RESID 136 (S): CB 64.041 64.041 61.574 2.467 RESID 136 (S): H 8.410 8.410 7.997 0.413 N HA C CA CB H RESID 4 (N): 3.507 -0.171 4.565 2.064 1.869 -0.199 RESID 6 (H): ----- 0.072 ----- -0.178 0.771 ----- RESID 7 (T): -4.523 -0.238 1.006 1.712 0.321 0.013 RESID 8 (T): -1.997 0.003 -0.678 -0.872 -0.705 -0.092 RESID 9 (P): ----- 0.027 ----- -1.174 -0.079 ----- RESID 10 (W): -2.625 0.349 -0.913 -1.251 2.834 -0.386 RESID 11 (T): -8.018 -0.172 -0.062 -0.760 -0.012 -0.358 RESID 12 (N): 0.994 -0.003 -0.775 0.556 0.426 -0.427 RESID 13 (P): ----- -0.133 ----- -0.276 0.459 ----- RESID 14 (G): 4.705 ----- 1.152 1.739 ----- 0.035 RESID 15 (L): 4.268 -0.347 1.222 1.885 -1.370 0.392 RESID 16 (A): -2.365 -0.077 -0.584 0.516 1.092 -0.249 RESID 17 (E): -1.102 -0.113 -1.072 0.329 0.418 0.024 RESID 18 (N): -0.199 0.075 0.606 0.360 -0.090 0.106 RESID 19 (F): -1.331 -0.238 -0.269 0.567 0.392 0.721 RESID 20 (M): 1.139 0.516 0.398 0.129 0.774 0.958 RESID 21 (N): -1.198 0.110 0.333 -0.798 -0.532 0.121 RESID 22 (S): -0.184 -0.296 1.588 1.040 0.017 -0.254 RESID 23 (F): 0.254 -0.213 -1.645 -0.659 0.140 0.669 RESID 24 (M): -1.042 0.153 1.666 -0.959 -1.666 -0.292 RESID 25 (Q): 1.042 0.024 1.249 -0.019 -0.319 -0.146 RESID 26 (G): 0.350 ----- -0.027 0.776 ----- 0.258 RESID 27 (L): -0.786 -0.118 -0.171 0.152 0.452 0.339 RESID 28 (S): -3.561 -0.091 -0.971 0.338 0.366 -0.689 RESID 29 (S): -0.907 0.199 -0.226 -0.794 0.465 -0.114 RESID 30 (M): -0.046 0.111 -0.039 2.362 0.447 -0.046 RESID 31 (P): ----- 0.196 ----- -0.579 1.082 ----- RESID 32 (G): -3.963 ----- -0.552 0.199 ----- -0.034 RESID 33 (F): -3.037 -0.089 1.500 -0.605 0.389 0.408 RESID 34 (T): 2.002 0.058 0.452 0.550 -0.621 0.992 RESID 35 (A): -3.201 -0.101 1.180 0.434 -0.559 0.157 RESID 36 (S): -0.682 0.100 0.324 -0.254 -0.280 0.104 RESID 37 (Q): 0.164 0.093 0.449 -0.359 0.723 -0.051 RESID 38 (L): -1.377 -0.108 0.451 -0.501 -0.603 -0.383 RESID 39 (D): 2.270 0.186 0.911 -0.322 -0.617 -0.495 RESID 40 (D): 1.962 0.094 1.025 0.459 -0.606 0.168 RESID 41 (M): 0.813 0.119 -0.338 -0.368 -0.905 0.112 RESID 42 (S): 2.412 0.110 0.935 -0.019 -0.246 0.033 RESID 43 (T): -0.125 -0.253 0.314 0.207 -0.243 0.199 RESID 44 (I): 1.839 0.158 1.079 1.666 1.861 -0.595 RESID 45 (A): 1.244 0.252 -0.267 0.731 0.921 1.073 RESID 46 (Q): -1.789 -0.065 0.193 0.117 0.028 0.256 RESID 47 (S): 0.717 0.131 0.843 0.253 -0.228 0.422 RESID 48 (M): 2.636 -0.241 0.040 0.039 -1.157 0.303 RESID 49 (V): -2.606 -0.272 -0.219 0.763 0.800 -0.291 RESID 50 (Q): -0.378 0.071 1.088 0.242 0.120 -0.010 RESID 51 (S): 3.615 -0.115 0.227 2.172 0.417 0.769 RESID 52 (I): -0.512 -0.174 1.056 1.098 1.256 1.019 RESID 53 (Q): 0.760 -0.014 0.226 0.731 -0.048 0.131 RESID 54 (S): 0.756 0.027 0.239 0.083 -0.368 0.637 RESID 55 (L): -1.273 0.071 1.324 -0.578 0.412 0.308 RESID 56 (A): 4.001 -0.064 2.874 1.194 -0.634 0.080 RESID 57 (A): 0.414 -0.071 0.140 0.544 -0.895 0.554 RESID 58 (Q): -2.555 0.083 -0.149 -0.328 0.203 -0.487 RESID 59 (G): 1.028 ----- 0.277 0.640 ----- 0.114 RESID 60 (R): 0.423 0.015 0.267 1.008 0.472 0.025 RESID 61 (T): 2.342 0.510 -0.646 0.112 0.323 0.212 RESID 62 (S): -1.685 -0.215 -0.258 1.734 -1.415 -0.120 RESID 63 (P): ----- 0.007 ----- 0.185 0.273 ----- RESID 64 (N): ----- 0.011 ----- 0.239 -0.354 ----- RESID 65 (K): 0.528 0.120 -0.217 -1.228 -0.161 0.081 RESID 66 (L): -0.028 -0.089 0.121 0.499 -0.170 -0.600 RESID 67 (Q): 0.173 0.167 0.518 -0.449 -0.445 -0.036 RESID 68 (A): 0.374 0.049 0.682 0.328 -0.044 0.257 RESID 69 (L): 0.628 0.043 -0.372 0.834 1.092 0.137 RESID 70 (N): 0.624 -0.401 -0.539 0.366 -0.135 0.162 RESID 71 (M): -0.763 -0.136 -0.284 0.138 -0.232 0.394 RESID 72 (R): 1.141 0.011 0.414 -0.577 0.023 0.177 RESID 73 (F): 1.368 0.333 0.253 -1.383 0.828 0.104 RESID 74 (A): -1.668 0.009 -0.100 0.261 1.874 0.684 RESID 75 (S): -0.098 -0.605 ----- 0.549 -0.816 0.497 RESID 76 (S): -0.371 -0.308 ----- 1.252 0.075 0.027 RESID 77 (M): -1.492 -0.261 -0.172 0.976 2.199 0.559 RESID 78 (A): -0.989 -0.109 -1.340 0.084 2.510 0.748 RESID 79 (E): -0.612 -0.138 0.669 0.451 0.223 -0.218 RESID 80 (I): -0.125 -0.049 1.191 -0.211 -0.207 0.061 RESID 81 (A): -0.598 -0.315 -1.110 0.773 -0.585 -0.050 RESID 82 (A): -2.920 0.204 -0.063 -0.738 0.305 0.249 RESID 83 (S): -1.014 -0.085 0.310 2.239 1.509 -0.182 RESID 84 (E): -3.392 0.318 -0.239 -1.212 1.084 0.280 RESID 85 (E): 4.061 0.239 -0.272 -1.049 0.495 0.407 RESID 86 (G): 3.104 ----- 1.175 1.285 ----- 0.889 RESID 87 (G): -5.886 ----- 0.910 0.931 ----- 0.562 RESID 88 (G): -0.786 ----- 0.096 1.298 ----- -0.266 RESID 89 (S): 1.167 0.260 -0.819 -0.967 1.345 0.233 RESID 90 (L): 1.537 0.028 1.177 1.041 0.162 -0.665 RESID 91 (S): -0.893 ----- 1.175 -0.734 -0.707 -0.239 RESID 92 (T): 2.218 -0.076 -0.450 0.228 -0.342 0.411 RESID 93 (K): -2.516 0.082 ----- 0.973 1.582 0.216 RESID 94 (T): -2.105 -0.220 0.322 0.975 -0.666 0.430 RESID 95 (S): 1.847 0.144 1.239 -0.025 -0.370 0.424 RESID 96 (S): 2.882 0.196 ----- 0.449 -0.290 0.938 RESID 97 (I): -0.297 0.134 -0.189 0.839 0.789 0.379 RESID 98 (A): 0.266 -0.141 0.860 0.979 0.106 0.480 RESID 99 (S): 1.184 0.062 0.575 1.040 0.423 0.854 RESID 100 (A): 0.015 0.275 2.272 0.500 0.483 0.962 RESID 101 (M): 0.202 -0.015 -0.954 1.020 1.600 0.447 RESID 102 (S): 1.175 -0.008 -0.404 0.963 -0.733 0.215 RESID 103 (N): -1.983 -0.020 -0.689 0.490 -0.149 -0.165 RESID 104 (A): -0.194 0.320 1.972 0.054 0.212 0.190 RESID 105 (F): 0.152 -0.149 0.849 2.704 0.803 0.228 RESID 106 (L): 3.047 -0.366 0.568 1.044 -0.301 -0.004 RESID 107 (Q): -2.894 -0.138 -1.050 -0.259 0.598 0.401 RESID 108 (T): -4.606 0.157 -0.172 -2.107 1.071 -0.238 RESID 109 (T): 0.570 -0.001 0.166 0.886 -0.197 0.768 RESID 110 (G): -0.820 ----- -1.407 0.440 ----- 0.185 RESID 111 (V): -1.084 -0.033 -0.819 0.554 0.770 0.020 RESID 112 (V): 0.873 -0.806 -0.385 2.620 0.648 0.424 RESID 113 (N): ----- 0.045 ----- -2.058 -0.828 ----- RESID 114 (Q): -4.077 -0.422 -0.187 -0.130 -0.460 0.189 RESID 115 (P): ----- 0.138 ----- 0.637 0.080 ----- RESID 116 (F): 4.587 -0.468 -1.505 0.396 0.832 -0.818 RESID 117 (I): -2.205 -0.337 0.872 0.566 0.532 -0.442 RESID 118 (N): 1.314 -0.343 -0.973 0.010 -0.550 1.083 RESID 119 (E): -0.406 -0.108 -0.449 0.134 -0.236 0.615 RESID 120 (I): -2.188 -0.220 0.218 -2.304 -2.380 -0.539 RESID 121 (T): -2.461 -0.258 0.391 0.976 -0.043 0.525 RESID 122 (Q): 2.774 -0.007 0.349 0.530 -0.096 0.213 RESID 123 (L): 0.299 -0.066 -0.719 0.221 0.929 0.734 RESID 124 (V): -2.265 -0.185 -1.380 0.961 0.895 -0.020 RESID 125 (S): -2.596 -0.102 -1.051 0.269 -0.101 -0.114 RESID 126 (M): -0.705 -0.022 0.910 -0.258 0.153 0.419 RESID 127 (F): 0.514 0.199 0.952 -0.622 0.450 0.336 RESID 128 (A): -0.339 -0.081 -1.712 0.170 0.672 0.428 RESID 129 (Q): -3.871 0.160 -0.686 -1.111 0.355 -0.192 RESID 130 (A): 2.650 -0.305 0.262 0.661 0.201 -0.121 RESID 131 (G): 1.097 ----- -0.566 0.375 ----- 0.302 RESID 132 (M): -2.080 0.184 -1.782 -2.416 0.240 0.263 RESID 133 (N): 1.832 0.008 -0.537 -0.945 -0.912 0.285 RESID 134 (D): 5.237 -0.057 1.409 0.424 -1.964 0.382 RESID 135 (V): -0.488 -0.031 0.172 -0.438 0.566 -0.403 RESID 136 (S): -0.169 0.024 -0.062 0.040 2.467 0.413 DATA CS_STAT_INFO N RMS: 2.226 ppm Count: 124 Average Difference: 0.161 +/- 2.229 ppm DATA CS_STAT_INFO HA RMS: 0.220 ppm Count: 140 Average Difference: 0.020 +/- 0.220 ppm DATA CS_STAT_INFO C RMS: 0.967 ppm Count: 120 Average Difference: -0.173 +/- 0.955 ppm DATA CS_STAT_INFO CA RMS: 0.962 ppm Count: 133 Average Difference: -0.251 +/- 0.932 ppm DATA CS_STAT_INFO CB RMS: 0.876 ppm Count: 123 Average Difference: -0.187 +/- 0.859 ppm DATA CS_STAT_INFO HN RMS: 0.440 ppm Count: 124 Average Difference: -0.172 +/- 0.406 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 3 (G): CA 45.200 45.200 45.133 0.067 RESID 4 (N): N 124.083 124.083 117.595 6.488 RESID 4 (N): HA 4.530 4.530 4.676 -0.146 RESID 4 (N): C 179.449 179.449 175.609 3.840 RESID 4 (N): CA 54.803 54.803 54.169 0.635 RESID 4 (N): CB 41.106 41.106 39.126 1.980 RESID 4 (N): H 7.981 7.981 8.621 -0.640 RESID 6 (H): HA 4.693 4.693 4.831 -0.138 RESID 6 (H): CA 56.115 56.115 55.245 0.870 RESID 6 (H): CB 31.011 31.011 31.103 -0.092 RESID 7 (T): N 115.238 115.238 118.186 -2.948 RESID 7 (T): HA 4.318 4.318 4.269 0.049 RESID 7 (T): C 173.970 173.970 173.742 0.228 RESID 7 (T): CA 62.099 62.099 63.222 -1.123 RESID 7 (T): CB 69.779 69.779 68.394 1.385 RESID 7 (T): H 8.120 8.120 8.706 -0.586 RESID 8 (T): N 115.713 115.713 122.786 -7.073 RESID 8 (T): HA 4.146 4.146 4.629 -0.483 RESID 8 (T): C 172.664 172.664 173.166 -0.502 RESID 8 (T): CA 58.349 58.349 59.295 -0.946 RESID 8 (T): CB 69.219 69.219 70.700 -1.481 RESID 8 (T): H 7.977 7.977 7.822 0.155 RESID 9 (P): HA 3.939 3.939 3.894 0.045 RESID 9 (P): CA 62.965 62.965 64.253 -1.288 RESID 9 (P): CB 30.610 30.610 30.698 -0.088 RESID 10 (W): N 111.487 111.487 112.464 -0.977 RESID 10 (W): HA 4.899 4.899 4.635 0.264 RESID 10 (W): C 175.817 175.817 176.445 -0.628 RESID 10 (W): CA 54.292 54.292 55.217 -0.925 RESID 10 (W): CB 31.219 31.219 28.720 2.499 RESID 10 (W): H 6.681 6.681 7.146 -0.465 RESID 11 (T): N 106.120 106.120 114.708 -8.588 RESID 11 (T): HA 3.905 3.905 4.208 -0.303 RESID 11 (T): C 173.970 173.970 173.981 -0.011 RESID 11 (T): CA 63.937 63.937 64.648 -0.711 RESID 11 (T): CB 69.242 69.242 69.575 -0.333 RESID 11 (T): H 7.189 7.189 7.699 -0.510 RESID 12 (N): N 116.403 116.403 116.939 -0.536 RESID 12 (N): HA 5.115 5.115 5.203 -0.088 RESID 12 (N): C 172.889 172.889 173.498 -0.609 RESID 12 (N): CA 51.276 51.276 50.543 0.733 RESID 12 (N): CB 40.474 40.474 40.551 -0.077 RESID 12 (N): H 7.282 7.282 7.876 -0.594 RESID 13 (P): HA 4.210 4.210 4.440 -0.230 RESID 13 (P): CA 65.516 65.516 66.176 -0.660 RESID 13 (P): CB 32.418 32.418 32.192 0.226 RESID 14 (G): N 108.796 108.796 105.782 3.014 RESID 14 (G): C 175.952 175.952 176.598 -0.646 RESID 14 (G): CA 47.073 47.073 46.708 0.365 RESID 14 (G): H 8.363 8.363 8.448 -0.085 RESID 15 (L): N 124.473 124.473 123.291 1.182 RESID 15 (L): HA 4.335 4.335 4.248 0.087 RESID 15 (L): C 178.564 178.564 178.578 -0.014 RESID 15 (L): CA 57.402 57.402 56.868 0.534 RESID 15 (L): CB 41.600 41.600 41.595 0.005 RESID 15 (L): H 7.890 7.890 7.689 0.201 RESID 16 (A): N 121.371 121.371 122.272 -0.901 RESID 16 (A): HA 4.000 4.000 4.107 -0.107 RESID 16 (A): C 179.104 179.104 179.619 -0.515 RESID 16 (A): CA 56.360 56.360 55.205 1.155 RESID 16 (A): CB 19.351 19.351 18.332 1.018 RESID 16 (A): H 8.429 8.429 8.349 0.080 RESID 17 (E): N 117.199 117.199 119.153 -1.954 RESID 17 (E): HA 3.964 3.964 3.960 0.004 RESID 17 (E): C 177.993 177.993 179.083 -1.090 RESID 17 (E): CA 59.543 59.543 59.984 -0.441 RESID 17 (E): CB 29.932 29.932 29.584 0.348 RESID 17 (E): H 8.030 8.030 8.541 -0.511 RESID 18 (N): N 118.433 118.433 117.812 0.621 RESID 18 (N): HA 4.546 4.546 4.549 -0.003 RESID 18 (N): C 178.347 178.347 177.557 0.790 RESID 18 (N): CA 56.226 56.226 56.535 -0.309 RESID 18 (N): CB 38.124 38.124 38.811 -0.687 RESID 18 (N): H 8.075 8.075 8.129 -0.054 RESID 19 (F): N 122.078 122.078 123.643 -1.565 RESID 19 (F): HA 3.881 3.881 4.107 -0.226 RESID 19 (F): C 176.837 176.837 177.301 -0.464 RESID 19 (F): CA 62.230 62.230 61.956 0.274 RESID 19 (F): CB 39.450 39.450 39.164 0.286 RESID 19 (F): H 9.623 9.623 8.813 0.810 RESID 20 (M): N 118.264 118.264 116.656 1.608 RESID 20 (M): HA 4.424 4.424 4.072 0.352 RESID 20 (M): C 178.924 178.924 178.445 0.479 RESID 20 (M): CA 57.480 57.480 56.989 0.491 RESID 20 (M): CB 31.929 31.929 30.936 0.993 RESID 20 (M): H 8.865 8.865 8.586 0.279 RESID 21 (N): N 118.455 118.455 119.677 -1.222 RESID 21 (N): HA 4.542 4.542 4.418 0.124 RESID 21 (N): C 178.249 178.249 178.047 0.202 RESID 21 (N): CA 56.305 56.305 56.683 -0.378 RESID 21 (N): CB 37.916 37.916 38.299 -0.383 RESID 21 (N): H 8.453 8.453 8.031 0.422 RESID 22 (S): N 116.036 116.036 115.701 0.335 RESID 22 (S): HA 4.196 4.196 4.374 -0.178 RESID 22 (S): C 178.143 178.143 176.833 1.310 RESID 22 (S): CA 62.256 62.256 61.617 0.639 RESID 22 (S): CB 62.870 62.870 62.989 -0.119 RESID 22 (S): H 7.959 7.959 7.994 -0.035 RESID 23 (F): N 124.987 124.987 124.928 0.059 RESID 23 (F): HA 4.005 4.005 4.031 -0.026 RESID 23 (F): C 175.652 175.652 177.008 -1.356 RESID 23 (F): CA 60.525 60.525 61.388 -0.863 RESID 23 (F): CB 38.899 38.899 38.930 -0.031 RESID 23 (F): H 9.045 9.045 8.446 0.599 RESID 24 (M): N 117.260 117.260 117.220 0.040 RESID 24 (M): HA 4.040 4.040 3.756 0.284 RESID 24 (M): C 179.797 179.797 178.575 1.222 RESID 24 (M): CA 56.047 56.047 57.761 -1.714 RESID 24 (M): CB 30.308 30.308 31.348 -1.040 RESID 24 (M): H 8.302 8.302 8.679 -0.377 RESID 25 (Q): N 120.167 120.167 117.646 2.521 RESID 25 (Q): HA 3.985 3.985 4.093 -0.108 RESID 25 (Q): C 179.870 179.870 178.356 1.514 RESID 25 (Q): CA 59.136 59.136 58.304 0.832 RESID 25 (Q): CB 28.234 28.234 28.604 -0.370 RESID 25 (Q): H 8.038 8.038 8.020 0.018 RESID 26 (G): N 107.636 107.636 106.533 1.103 RESID 26 (G): C 176.387 176.387 175.907 0.480 RESID 26 (G): CA 46.911 46.911 45.760 1.151 RESID 26 (G): H 8.095 8.095 7.779 0.316 RESID 27 (L): N 122.877 122.877 124.526 -1.649 RESID 27 (L): HA 3.783 3.783 4.003 -0.220 RESID 27 (L): C 178.564 178.564 178.912 -0.348 RESID 27 (L): CA 57.262 57.262 57.024 0.238 RESID 27 (L): CB 42.076 42.076 41.056 1.020 RESID 27 (L): H 8.369 8.369 8.155 0.214 RESID 28 (S): N 109.474 109.474 113.112 -3.638 RESID 28 (S): HA 4.138 4.138 4.247 -0.109 RESID 28 (S): C 174.421 174.421 175.546 -1.125 RESID 28 (S): CA 61.153 61.153 60.465 0.688 RESID 28 (S): CB 63.320 63.320 63.131 0.189 RESID 28 (S): H 7.527 7.527 8.191 -0.664 RESID 29 (S): N 114.550 114.550 115.523 -0.973 RESID 29 (S): HA 4.734 4.734 4.577 0.157 RESID 29 (S): C 173.970 173.970 173.942 0.028 RESID 29 (S): CA 57.927 57.927 58.573 -0.646 RESID 29 (S): CB 64.500 64.500 63.813 0.687 RESID 29 (S): H 7.449 7.449 7.641 -0.192 RESID 30 (M): N 122.420 122.420 122.556 -0.136 RESID 30 (M): HA 4.952 4.952 4.875 0.077 RESID 30 (M): C 174.195 174.195 174.283 -0.088 RESID 30 (M): CA 53.638 53.638 51.506 2.132 RESID 30 (M): CB 32.305 32.305 31.985 0.320 RESID 30 (M): H 7.674 7.674 7.663 0.011 RESID 31 (P): HA 4.669 4.669 4.511 0.158 RESID 31 (P): CA 62.880 62.880 63.179 -0.299 RESID 31 (P): CB 32.742 32.742 32.447 0.295 RESID 32 (G): N 106.222 106.222 109.531 -3.309 RESID 32 (G): C 172.454 172.454 173.427 -0.973 RESID 32 (G): CA 45.608 45.608 44.780 0.828 RESID 32 (G): H 8.415 8.415 8.512 -0.097 RESID 33 (F): N 116.404 116.404 118.816 -2.412 RESID 33 (F): HA 5.167 5.167 5.052 0.115 RESID 33 (F): C 176.387 176.387 175.045 1.342 RESID 33 (F): CA 56.750 56.750 56.680 0.070 RESID 33 (F): CB 42.080 42.080 42.065 0.015 RESID 33 (F): H 7.871 7.871 7.396 0.475 RESID 34 (T): N 113.684 113.684 112.025 1.659 RESID 34 (T): HA 4.545 4.545 4.598 -0.053 RESID 34 (T): C 175.066 175.066 174.713 0.353 RESID 34 (T): CA 60.339 60.339 59.992 0.347 RESID 34 (T): CB 70.381 70.381 70.678 -0.297 RESID 34 (T): H 8.899 8.899 8.024 0.875 RESID 35 (A): N 122.927 122.927 124.756 -1.829 RESID 35 (A): HA 4.092 4.092 4.207 -0.116 RESID 35 (A): C 180.755 180.755 179.551 1.204 RESID 35 (A): CA 55.827 55.827 55.310 0.517 RESID 35 (A): CB 18.098 18.098 18.698 -0.600 RESID 35 (A): H 8.864 8.864 8.670 0.194 RESID 36 (S): N 112.708 112.708 113.035 -0.327 RESID 36 (S): HA 4.276 4.276 4.155 0.121 RESID 36 (S): C 177.033 177.033 176.715 0.318 RESID 36 (S): CA 61.403 61.403 61.508 -0.105 RESID 36 (S): CB 62.371 62.371 62.834 -0.463 RESID 36 (S): H 8.389 8.389 8.312 0.077 RESID 37 (Q): N 121.595 121.595 121.069 0.526 RESID 37 (Q): HA 4.272 4.272 4.191 0.081 RESID 37 (Q): C 179.149 179.149 178.417 0.732 RESID 37 (Q): CA 58.638 58.638 58.349 0.289 RESID 37 (Q): CB 29.123 29.123 28.509 0.615 RESID 37 (Q): H 7.621 7.621 7.514 0.107 RESID 38 (L): N 119.852 119.852 121.086 -1.234 RESID 38 (L): HA 3.838 3.838 3.888 -0.050 RESID 38 (L): C 179.675 179.675 178.720 0.955 RESID 38 (L): CA 57.929 57.929 58.107 -0.178 RESID 38 (L): CB 40.918 40.918 41.330 -0.412 RESID 38 (L): H 8.341 8.341 8.644 -0.303 RESID 39 (D): N 122.065 122.065 119.829 2.236 RESID 39 (D): HA 4.439 4.439 4.267 0.172 RESID 39 (D): C 179.224 179.224 177.916 1.308 RESID 39 (D): CA 57.710 57.710 58.203 -0.493 RESID 39 (D): CB 40.245 40.245 40.692 -0.447 RESID 39 (D): H 7.955 7.955 8.103 -0.148 RESID 40 (D): N 121.957 121.957 120.728 1.229 RESID 40 (D): HA 4.483 4.483 4.439 0.044 RESID 40 (D): C 179.600 179.600 178.490 1.110 RESID 40 (D): CA 57.745 57.745 57.250 0.495 RESID 40 (D): CB 40.190 40.190 40.995 -0.805 RESID 40 (D): H 8.022 8.022 7.471 0.551 RESID 41 (M): N 121.160 121.160 119.104 2.056 RESID 41 (M): HA 4.204 4.204 4.044 0.160 RESID 41 (M): C 177.693 177.693 178.965 -1.272 RESID 41 (M): CA 57.634 57.634 58.626 -0.992 RESID 41 (M): CB 31.422 31.422 31.657 -0.235 RESID 41 (M): H 8.668 8.668 8.094 0.574 RESID 42 (S): N 116.421 116.421 115.308 1.113 RESID 42 (S): HA 4.304 4.304 4.276 0.028 RESID 42 (S): C 177.483 177.483 176.968 0.515 RESID 42 (S): CA 62.075 62.075 61.927 0.148 RESID 42 (S): CB 62.765 62.765 62.453 0.312 RESID 42 (S): H 8.375 8.375 8.393 -0.018 RESID 43 (T): N 118.797 118.797 119.502 -0.705 RESID 43 (T): HA 4.042 4.042 4.079 -0.037 RESID 43 (T): C 177.258 177.258 176.639 0.619 RESID 43 (T): CA 66.584 66.584 66.812 -0.228 RESID 43 (T): CB 68.490 68.490 68.658 -0.168 RESID 43 (T): H 7.928 7.928 7.590 0.338 RESID 44 (I): N 122.960 122.960 121.274 1.686 RESID 44 (I): HA 3.930 3.930 3.735 0.195 RESID 44 (I): C 178.564 178.564 177.667 0.897 RESID 44 (I): CA 64.483 64.483 62.892 1.591 RESID 44 (I): CB 38.015 38.015 36.387 1.628 RESID 44 (I): H 7.863 7.863 8.537 -0.674 RESID 45 (A): N 124.792 124.792 122.867 1.925 RESID 45 (A): HA 4.122 4.122 3.887 0.235 RESID 45 (A): C 179.404 179.404 179.756 -0.352 RESID 45 (A): CA 56.009 56.009 55.327 0.682 RESID 45 (A): CB 18.908 18.908 18.336 0.572 RESID 45 (A): H 8.853 8.853 8.617 0.235 RESID 46 (Q): N 116.307 116.307 117.497 -1.190 RESID 46 (Q): HA 4.068 4.068 3.968 0.100 RESID 46 (Q): C 179.014 179.014 178.645 0.369 RESID 46 (Q): CA 58.903 58.903 58.306 0.597 RESID 46 (Q): CB 28.250 28.250 27.860 0.390 RESID 46 (Q): H 8.238 8.238 8.015 0.223 RESID 47 (S): N 115.959 115.959 115.848 0.111 RESID 47 (S): HA 4.261 4.261 4.148 0.113 RESID 47 (S): C 177.483 177.483 176.934 0.549 RESID 47 (S): CA 61.526 61.526 61.465 0.061 RESID 47 (S): CB 62.842 62.842 62.961 -0.119 RESID 47 (S): H 8.223 8.223 7.723 0.500 RESID 48 (M): N 121.963 121.963 118.460 3.503 RESID 48 (M): HA 4.110 4.110 4.419 -0.309 RESID 48 (M): C 177.798 177.798 177.756 0.042 RESID 48 (M): CA 57.531 57.531 58.126 -0.595 RESID 48 (M): CB 31.169 31.169 32.788 -1.619 RESID 48 (M): H 8.245 8.245 7.776 0.469 RESID 49 (V): N 119.045 119.045 121.249 -2.204 RESID 49 (V): HA 3.300 3.300 3.591 -0.291 RESID 49 (V): C 177.910 177.910 178.443 -0.533 RESID 49 (V): CA 67.811 67.811 66.241 1.570 RESID 49 (V): CB 31.370 31.370 30.736 0.634 RESID 49 (V): H 7.809 7.809 8.681 -0.872 RESID 50 (Q): N 118.357 118.357 118.512 -0.155 RESID 50 (Q): HA 4.091 4.091 4.003 0.088 RESID 50 (Q): C 179.449 179.449 178.898 0.551 RESID 50 (Q): CA 59.056 59.056 58.701 0.355 RESID 50 (Q): CB 28.020 28.020 27.786 0.234 RESID 50 (Q): H 8.225 8.225 8.149 0.076 RESID 51 (S): N 117.253 117.253 116.338 0.915 RESID 51 (S): HA 4.235 4.235 4.149 0.086 RESID 51 (S): C 176.374 176.374 176.604 -0.230 RESID 51 (S): CA 62.752 62.752 61.561 1.191 RESID 51 (S): CB 62.963 62.963 62.815 0.148 RESID 51 (S): H 8.328 8.328 7.464 0.864 RESID 52 (I): N 123.114 123.114 122.568 0.546 RESID 52 (I): HA 3.599 3.599 3.680 -0.081 RESID 52 (I): C 178.684 178.684 177.668 1.016 RESID 52 (I): CA 64.736 64.736 65.216 -0.480 RESID 52 (I): CB 37.838 37.838 37.409 0.429 RESID 52 (I): H 8.147 8.147 7.521 0.626 RESID 53 (Q): N 120.011 120.011 118.953 1.058 RESID 53 (Q): HA 3.946 3.946 3.979 -0.033 RESID 53 (Q): C 179.014 179.014 177.847 1.167 RESID 53 (Q): CA 59.501 59.501 58.560 0.941 RESID 53 (Q): CB 27.901 27.901 28.090 -0.189 RESID 53 (Q): H 8.583 8.583 8.389 0.194 RESID 54 (S): N 115.479 115.479 114.701 0.778 RESID 54 (S): HA 4.302 4.302 4.225 0.077 RESID 54 (S): C 176.822 176.822 176.546 0.276 RESID 54 (S): CA 61.492 61.492 61.246 0.246 RESID 54 (S): CB 62.880 62.880 63.408 -0.528 RESID 54 (S): H 8.271 8.271 7.553 0.718 RESID 55 (L): N 121.519 121.519 122.649 -1.130 RESID 55 (L): HA 4.068 4.068 3.973 0.095 RESID 55 (L): C 179.434 179.434 178.713 0.721 RESID 55 (L): CA 57.793 57.793 58.285 -0.492 RESID 55 (L): CB 42.245 42.245 41.773 0.472 RESID 55 (L): H 7.974 7.974 8.205 -0.231 RESID 56 (A): N 121.040 121.040 117.060 3.980 RESID 56 (A): HA 4.228 4.228 4.398 -0.170 RESID 56 (A): C 180.530 180.530 177.370 3.160 RESID 56 (A): CA 54.331 54.331 52.931 1.400 RESID 56 (A): CB 18.075 18.075 18.476 -0.401 RESID 56 (A): H 8.032 8.032 7.783 0.249 RESID 57 (A): N 121.325 121.325 121.475 -0.150 RESID 57 (A): HA 4.219 4.219 4.329 -0.110 RESID 57 (A): C 179.344 179.344 179.055 0.289 RESID 57 (A): CA 54.446 54.446 53.218 1.228 RESID 57 (A): CB 18.470 18.470 19.985 -1.515 RESID 57 (A): H 8.030 8.030 7.879 0.151 RESID 58 (Q): N 114.257 114.257 117.722 -3.465 RESID 58 (Q): HA 4.356 4.356 4.338 0.018 RESID 58 (Q): C 176.612 176.612 176.841 -0.229 RESID 58 (Q): CA 55.957 55.957 56.414 -0.457 RESID 58 (Q): CB 29.767 29.767 29.726 0.041 RESID 58 (Q): H 7.751 7.751 8.598 -0.847 RESID 59 (G): N 108.304 108.304 107.620 0.684 RESID 59 (G): C 174.856 174.856 174.279 0.577 RESID 59 (G): CA 46.197 46.197 44.985 1.212 RESID 59 (G): H 7.910 7.910 8.315 -0.405 RESID 60 (R): N 118.258 118.258 118.207 0.051 RESID 60 (R): HA 4.553 4.553 4.577 -0.024 RESID 60 (R): C 175.847 175.847 176.175 -0.328 RESID 60 (R): CA 55.658 55.658 54.876 0.782 RESID 60 (R): CB 31.714 31.714 31.259 0.455 RESID 60 (R): H 8.108 8.108 8.084 0.024 RESID 61 (T): N 115.924 115.924 118.759 -2.835 RESID 61 (T): HA 4.785 4.785 4.295 0.490 RESID 61 (T): C 173.654 173.654 173.666 -0.012 RESID 61 (T): CA 63.140 63.140 63.026 0.113 RESID 61 (T): CB 68.602 68.602 68.027 0.575 RESID 61 (T): H 7.970 7.970 8.181 -0.211 RESID 62 (S): N 119.666 119.666 120.276 -0.610 RESID 62 (S): HA 4.902 4.902 4.891 0.011 RESID 62 (S): C 173.207 173.207 174.482 -1.275 RESID 62 (S): CA 56.193 56.193 55.828 0.365 RESID 62 (S): CB 63.781 63.781 63.809 -0.029 RESID 62 (S): H 7.788 7.788 7.983 -0.195 RESID 63 (P): HA 4.313 4.313 4.268 0.045 RESID 63 (P): CA 65.746 65.746 65.626 0.120 RESID 63 (P): CB 32.147 32.147 31.864 0.283 RESID 64 (N): HA 4.550 4.550 4.466 0.084 RESID 64 (N): CA 56.202 56.202 56.404 -0.202 RESID 64 (N): CB 38.000 38.000 37.880 0.120 RESID 65 (K): N 120.530 120.530 120.528 0.002 RESID 65 (K): HA 4.197 4.197 4.110 0.087 RESID 65 (K): C 178.999 178.999 178.691 0.308 RESID 65 (K): CA 58.250 58.250 58.902 -0.652 RESID 65 (K): CB 32.498 32.498 32.168 0.330 RESID 65 (K): H 7.770 7.770 7.864 -0.094 RESID 66 (L): N 118.804 118.804 119.573 -0.769 RESID 66 (L): HA 4.070 4.070 4.135 -0.065 RESID 66 (L): C 178.928 178.928 179.112 -0.184 RESID 66 (L): CA 57.928 57.928 56.711 1.217 RESID 66 (L): CB 41.329 41.329 40.494 0.835 RESID 66 (L): H 7.932 7.932 7.602 0.330 RESID 67 (Q): N 119.307 119.307 119.394 -0.087 RESID 67 (Q): HA 4.224 4.224 3.954 0.270 RESID 67 (Q): C 178.789 178.789 178.080 0.709 RESID 67 (Q): CA 58.862 58.862 59.273 -0.411 RESID 67 (Q): CB 28.052 28.052 28.660 -0.608 RESID 67 (Q): H 8.160 8.160 8.285 -0.125 RESID 68 (A): N 122.124 122.124 122.706 -0.582 RESID 68 (A): HA 4.190 4.190 4.125 0.065 RESID 68 (A): C 180.320 180.320 179.397 0.923 RESID 68 (A): CA 55.282 55.282 54.852 0.430 RESID 68 (A): CB 18.251 18.251 18.486 -0.235 RESID 68 (A): H 7.844 7.844 7.760 0.084 RESID 69 (L): N 119.481 119.481 119.417 0.064 RESID 69 (L): HA 3.912 3.912 3.765 0.147 RESID 69 (L): C 178.864 178.864 178.870 -0.006 RESID 69 (L): CA 57.904 57.904 57.201 0.703 RESID 69 (L): CB 41.052 41.052 39.769 1.284 RESID 69 (L): H 7.819 7.819 7.888 -0.069 RESID 70 (N): N 119.633 119.633 118.025 1.608 RESID 70 (N): HA 4.553 4.553 4.463 0.090 RESID 70 (N): C 177.483 177.483 177.539 -0.056 RESID 70 (N): CA 57.125 57.125 56.848 0.277 RESID 70 (N): CB 38.392 38.392 38.875 -0.483 RESID 70 (N): H 8.265 8.265 8.239 0.026 RESID 71 (M): N 118.024 118.024 119.802 -1.778 RESID 71 (M): HA 4.201 4.201 4.242 -0.041 RESID 71 (M): C 178.279 178.279 178.368 -0.089 RESID 71 (M): CA 59.445 59.445 59.724 -0.279 RESID 71 (M): CB 32.313 32.313 32.700 -0.387 RESID 71 (M): H 8.098 8.098 7.590 0.508 RESID 72 (R): N 121.985 121.985 119.636 2.349 RESID 72 (R): HA 3.981 3.981 4.085 -0.104 RESID 72 (R): C 179.059 179.059 179.297 -0.238 RESID 72 (R): CA 59.058 59.058 58.400 0.658 RESID 72 (R): CB 30.120 30.120 29.367 0.753 RESID 72 (R): H 8.292 8.292 7.987 0.305 RESID 73 (F): N 122.085 122.085 121.414 0.671 RESID 73 (F): HA 4.529 4.529 4.177 0.352 RESID 73 (F): C 177.258 177.258 177.060 0.198 RESID 73 (F): CA 59.248 59.248 60.592 -1.344 RESID 73 (F): CB 39.527 39.527 38.600 0.927 RESID 73 (F): H 8.703 8.703 8.771 -0.068 RESID 74 (A): N 119.273 119.273 120.640 -1.367 RESID 74 (A): HA 3.764 3.764 3.886 -0.122 RESID 74 (A): C 179.374 179.374 179.228 0.146 RESID 74 (A): CA 55.324 55.324 54.825 0.499 RESID 74 (A): CB 20.509 20.509 18.585 1.924 RESID 74 (A): H 8.598 8.598 7.634 0.964 RESID 75 (S): N 113.611 113.611 113.750 -0.139 RESID 75 (S): HA 3.636 3.636 4.182 -0.546 RESID 75 (S): CA 61.936 61.936 61.235 0.701 RESID 75 (S): CB 61.869 61.869 62.833 -0.964 RESID 75 (S): H 8.780 8.780 8.365 0.415 RESID 76 (S): N 119.013 119.013 119.679 -0.666 RESID 76 (S): HA 4.310 4.310 4.482 -0.172 RESID 76 (S): CA 62.536 62.536 61.197 1.339 RESID 76 (S): CB 62.943 62.943 63.315 -0.372 RESID 76 (S): H 8.210 8.210 8.336 -0.126 RESID 77 (M): N 120.105 120.105 119.438 0.667 RESID 77 (M): HA 4.027 4.027 4.355 -0.328 RESID 77 (M): C 178.354 178.354 178.068 0.286 RESID 77 (M): CA 59.954 59.954 58.408 1.546 RESID 77 (M): CB 34.616 34.616 31.900 2.716 RESID 77 (M): H 8.005 8.005 7.595 0.410 RESID 78 (A): N 121.530 121.530 123.374 -1.844 RESID 78 (A): HA 3.933 3.933 4.105 -0.172 RESID 78 (A): C 178.354 178.354 179.701 -1.347 RESID 78 (A): CA 55.427 55.427 55.068 0.359 RESID 78 (A): CB 20.344 20.344 17.912 2.432 RESID 78 (A): H 8.550 8.550 7.870 0.680 RESID 79 (E): N 117.137 117.137 118.492 -1.355 RESID 79 (E): HA 3.919 3.919 4.083 -0.164 RESID 79 (E): C 178.894 178.894 178.542 0.352 RESID 79 (E): CA 59.445 59.445 59.092 0.353 RESID 79 (E): CB 29.895 29.895 29.713 0.182 RESID 79 (E): H 7.737 7.737 7.736 0.001 RESID 80 (I): N 118.063 118.063 118.607 -0.544 RESID 80 (I): HA 3.932 3.932 3.878 0.054 RESID 80 (I): C 179.014 179.014 178.263 0.751 RESID 80 (I): CA 63.727 63.727 64.419 -0.692 RESID 80 (I): CB 38.208 38.208 38.183 0.025 RESID 80 (I): H 7.239 7.239 7.675 -0.436 RESID 81 (A): N 121.494 121.494 122.762 -1.268 RESID 81 (A): HA 3.961 3.961 4.440 -0.479 RESID 81 (A): C 177.258 177.258 178.540 -1.282 RESID 81 (A): CA 54.668 54.668 54.595 0.073 RESID 81 (A): CB 17.887 17.887 18.420 -0.533 RESID 81 (A): H 8.495 8.495 8.552 -0.057 RESID 82 (A): N 116.416 116.416 119.322 -2.906 RESID 82 (A): HA 4.316 4.316 4.224 0.092 RESID 82 (A): C 177.693 177.693 176.925 0.768 RESID 82 (A): CA 52.630 52.630 52.343 0.287 RESID 82 (A): CB 19.224 19.224 18.750 0.474 RESID 82 (A): H 8.034 8.034 7.928 0.106 RESID 83 (S): N 112.672 112.672 114.741 -2.069 RESID 83 (S): HA 4.299 4.299 4.486 -0.187 RESID 83 (S): C 174.856 174.856 175.430 -0.574 RESID 83 (S): CA 59.329 59.329 56.559 2.771 RESID 83 (S): CB 63.943 63.943 62.860 1.083 RESID 83 (S): H 7.437 7.437 7.591 -0.154 RESID 84 (E): N 122.890 122.890 127.682 -4.792 RESID 84 (E): HA 4.420 4.420 3.894 0.526 RESID 84 (E): C 176.597 176.597 177.156 -0.559 RESID 84 (E): CA 56.586 56.586 59.680 -3.094 RESID 84 (E): CB 30.648 30.648 29.720 0.929 RESID 84 (E): H 8.245 8.245 8.582 -0.337 RESID 85 (E): N 122.062 122.062 119.528 2.534 RESID 85 (E): HA 4.285 4.285 4.011 0.274 RESID 85 (E): C 177.258 177.258 176.742 0.516 RESID 85 (E): CA 57.128 57.128 57.446 -0.318 RESID 85 (E): CB 30.121 30.121 30.057 0.064 RESID 85 (E): H 8.477 8.477 8.369 0.108 RESID 86 (G): N 110.431 110.431 112.638 -2.207 RESID 86 (G): C 174.856 174.856 173.707 1.149 RESID 86 (G): CA 45.654 45.654 44.501 1.153 RESID 86 (G): H 8.563 8.563 8.192 0.371 RESID 87 (G): N 108.508 108.508 111.178 -2.670 RESID 87 (G): C 174.436 174.436 175.117 -0.681 RESID 87 (G): CA 45.396 45.396 44.257 1.139 RESID 87 (G): H 8.274 8.274 8.108 0.166 RESID 88 (G): N 107.821 107.821 109.448 -1.627 RESID 88 (G): C 173.325 173.325 174.689 -1.364 RESID 88 (G): CA 44.814 44.814 45.156 -0.342 RESID 88 (G): H 8.105 8.105 7.750 0.355 RESID 89 (S): N 115.747 115.747 117.985 -2.238 RESID 89 (S): HA 4.582 4.582 4.324 0.258 RESID 89 (S): C 175.066 175.066 175.682 -0.616 RESID 89 (S): CA 57.256 57.256 57.881 -0.625 RESID 89 (S): CB 65.130 65.130 63.636 1.494 RESID 89 (S): H 8.476 8.476 7.861 0.615 RESID 90 (L): N 124.735 124.735 128.273 -3.538 RESID 90 (L): HA 4.106 4.106 4.211 -0.105 RESID 90 (L): C 179.434 179.434 178.005 1.429 RESID 90 (L): CA 58.434 58.434 57.327 1.107 RESID 90 (L): CB 41.377 41.377 42.171 -0.794 RESID 90 (L): H 8.860 8.860 8.745 0.115 RESID 91 (S): N 113.851 113.851 115.242 -1.391 RESID 91 (S): C 177.325 177.325 175.873 1.452 RESID 91 (S): CA 61.261 61.261 61.376 -0.115 RESID 91 (S): CB 62.010 62.010 62.931 -0.921 RESID 91 (S): H 8.537 8.537 7.757 0.780 RESID 92 (T): N 120.889 120.889 118.333 2.556 RESID 92 (T): HA 3.993 3.993 4.066 -0.073 RESID 92 (T): C 176.162 176.162 176.358 -0.196 RESID 92 (T): CA 66.467 66.467 66.012 0.455 RESID 92 (T): CB 68.285 68.285 68.565 -0.280 RESID 92 (T): H 7.795 7.795 7.680 0.115 RESID 93 (K): N 120.210 120.210 121.891 -1.681 RESID 93 (K): HA 3.798 3.798 3.599 0.199 RESID 93 (K): CA 61.044 61.044 59.994 1.050 RESID 93 (K): CB 33.470 33.470 32.100 1.370 RESID 93 (K): H 8.098 8.098 7.458 0.640 RESID 94 (T): N 111.485 111.485 113.011 -1.526 RESID 94 (T): HA 3.936 3.936 4.157 -0.221 RESID 94 (T): C 177.033 177.033 176.677 0.356 RESID 94 (T): CA 66.974 66.974 66.133 0.841 RESID 94 (T): CB 68.013 68.013 68.200 -0.187 RESID 94 (T): H 8.891 8.891 8.456 0.435 RESID 95 (S): N 118.938 118.938 118.060 0.878 RESID 95 (S): HA 4.394 4.394 4.268 0.126 RESID 95 (S): C 177.828 177.828 176.400 1.428 RESID 95 (S): CA 61.990 61.990 61.542 0.448 RESID 95 (S): CB 62.580 62.580 62.867 -0.287 RESID 95 (S): H 8.118 8.118 7.730 0.388 RESID 96 (S): N 121.520 121.520 118.513 3.007 RESID 96 (S): HA 4.457 4.457 4.168 0.289 RESID 96 (S): CA 62.695 62.695 61.603 1.092 RESID 96 (S): CB 62.796 62.796 63.037 -0.241 RESID 96 (S): H 8.603 8.603 7.809 0.794 RESID 97 (I): N 122.420 122.420 121.670 0.750 RESID 97 (I): HA 3.792 3.792 3.735 0.057 RESID 97 (I): C 177.693 177.693 177.634 0.059 RESID 97 (I): CA 66.722 66.722 65.594 1.128 RESID 97 (I): CB 38.645 38.645 38.052 0.593 RESID 97 (I): H 8.516 8.516 7.930 0.586 RESID 98 (A): N 122.031 122.031 119.805 2.226 RESID 98 (A): HA 4.063 4.063 4.141 -0.078 RESID 98 (A): C 180.740 180.740 179.117 1.623 RESID 98 (A): CA 56.158 56.158 54.820 1.338 RESID 98 (A): CB 18.347 18.347 18.253 0.094 RESID 98 (A): H 8.437 8.437 7.959 0.478 RESID 99 (S): N 115.676 115.676 115.136 0.540 RESID 99 (S): HA 4.369 4.369 4.457 -0.088 RESID 99 (S): C 177.168 177.168 176.342 0.826 RESID 99 (S): CA 61.959 61.959 60.665 1.294 RESID 99 (S): CB 63.160 63.160 62.871 0.289 RESID 99 (S): H 8.611 8.611 7.658 0.953 RESID 100 (A): N 124.275 124.275 124.828 -0.553 RESID 100 (A): HA 4.243 4.243 4.106 0.137 RESID 100 (A): C 181.851 181.851 179.241 2.610 RESID 100 (A): CA 55.321 55.321 54.882 0.439 RESID 100 (A): CB 18.479 18.479 18.258 0.221 RESID 100 (A): H 8.973 8.973 7.749 1.224 RESID 101 (M): N 118.986 118.986 119.036 -0.050 RESID 101 (M): HA 4.063 4.063 4.158 -0.095 RESID 101 (M): C 177.483 177.483 177.944 -0.461 RESID 101 (M): CA 60.999 60.999 59.834 1.165 RESID 101 (M): CB 34.583 34.583 33.140 1.443 RESID 101 (M): H 9.072 9.072 8.836 0.236 RESID 102 (S): N 116.650 116.650 114.325 2.325 RESID 102 (S): HA 4.370 4.370 4.440 -0.070 RESID 102 (S): C 176.357 176.357 176.904 -0.547 RESID 102 (S): CA 63.278 63.278 61.999 1.279 RESID 102 (S): CB 62.523 62.523 62.594 -0.071 RESID 102 (S): H 8.673 8.673 8.040 0.633 RESID 103 (N): N 118.060 118.060 120.966 -2.906 RESID 103 (N): HA 4.477 4.477 4.529 -0.052 RESID 103 (N): C 176.603 176.603 177.234 -0.631 RESID 103 (N): CA 56.564 56.564 55.851 0.713 RESID 103 (N): CB 38.362 38.362 38.511 -0.149 RESID 103 (N): H 8.098 8.098 7.777 0.321 RESID 104 (A): N 122.235 122.235 122.478 -0.243 RESID 104 (A): HA 4.255 4.255 3.922 0.333 RESID 104 (A): C 181.701 181.701 179.533 2.168 RESID 104 (A): CA 54.815 54.815 54.874 -0.059 RESID 104 (A): CB 18.177 18.177 17.990 0.187 RESID 104 (A): H 7.919 7.919 8.076 -0.157 RESID 105 (F): N 119.159 119.159 118.503 0.656 RESID 105 (F): HA 4.401 4.401 4.466 -0.065 RESID 105 (F): C 179.224 179.224 178.323 0.901 RESID 105 (F): CA 63.744 63.744 61.484 2.260 RESID 105 (F): CB 39.417 39.417 38.632 0.785 RESID 105 (F): H 8.615 8.615 8.193 0.422 RESID 106 (L): N 121.765 121.765 118.403 3.362 RESID 106 (L): HA 3.741 3.741 4.113 -0.372 RESID 106 (L): C 179.074 179.074 179.426 -0.352 RESID 106 (L): CA 59.086 59.086 58.061 1.025 RESID 106 (L): CB 41.265 41.265 41.258 0.007 RESID 106 (L): H 8.259 8.259 7.897 0.362 RESID 107 (Q): N 114.755 114.755 116.654 -1.899 RESID 107 (Q): HA 4.189 4.189 4.246 -0.057 RESID 107 (Q): C 176.822 176.822 177.197 -0.375 RESID 107 (Q): CA 57.461 57.461 57.926 -0.465 RESID 107 (Q): CB 29.393 29.393 28.442 0.951 RESID 107 (Q): H 8.176 8.176 8.058 0.118 RESID 108 (T): N 108.074 108.074 111.497 -3.423 RESID 108 (T): HA 4.517 4.517 4.442 0.075 RESID 108 (T): C 175.952 175.952 176.051 -0.099 RESID 108 (T): CA 62.526 62.526 64.194 -1.668 RESID 108 (T): CB 70.320 70.320 70.014 0.306 RESID 108 (T): H 7.740 7.740 7.596 0.144 RESID 109 (T): N 113.029 113.029 111.723 1.306 RESID 109 (T): HA 4.620 4.620 4.564 0.056 RESID 109 (T): C 176.162 176.162 176.503 -0.341 RESID 109 (T): CA 62.255 62.255 62.127 0.128 RESID 109 (T): CB 70.768 70.768 71.099 -0.331 RESID 109 (T): H 8.869 8.869 8.239 0.630 RESID 110 (G): N 109.433 109.433 110.996 -1.563 RESID 110 (G): C 172.889 172.889 173.966 -1.077 RESID 110 (G): CA 45.555 45.555 45.121 0.434 RESID 110 (G): H 8.298 8.298 8.262 0.036 RESID 111 (V): N 119.167 119.167 121.509 -2.342 RESID 111 (V): HA 4.266 4.266 4.397 -0.131 RESID 111 (V): C 174.421 174.421 174.503 -0.082 RESID 111 (V): CA 60.783 60.783 60.662 0.121 RESID 111 (V): CB 35.394 35.394 34.069 1.325 RESID 111 (V): H 7.786 7.786 8.063 -0.277 RESID 112 (V): N 124.920 124.920 123.145 1.775 RESID 112 (V): HA 3.251 3.251 4.070 -0.819 RESID 112 (V): C 174.646 174.646 174.091 0.555 RESID 112 (V): CA 64.409 64.409 60.472 3.937 RESID 112 (V): CB 32.626 32.626 33.460 -0.834 RESID 112 (V): H 8.721 8.721 8.236 0.485 RESID 113 (N): HA 4.505 4.505 4.587 -0.082 RESID 113 (N): CA 50.080 50.080 52.121 -2.041 RESID 113 (N): CB 36.910 36.910 38.635 -1.725 RESID 114 (Q): N 123.939 123.939 127.862 -3.923 RESID 114 (Q): HA 3.944 3.944 4.341 -0.397 RESID 114 (Q): C 174.811 174.811 174.928 -0.117 RESID 114 (Q): CA 59.348 59.348 59.273 0.075 RESID 114 (Q): CB 26.505 26.505 27.040 -0.535 RESID 114 (Q): H 8.368 8.368 8.651 -0.283 RESID 115 (P): HA 4.243 4.243 4.060 0.183 RESID 115 (P): CA 66.602 66.602 65.698 0.903 RESID 115 (P): CB 31.215 31.215 31.034 0.181 RESID 116 (F): N 117.612 117.612 115.474 2.138 RESID 116 (F): HA 4.209 4.209 4.514 -0.305 RESID 116 (F): C 176.597 176.597 178.310 -1.713 RESID 116 (F): CA 61.261 61.261 60.302 0.959 RESID 116 (F): CB 39.506 39.506 38.194 1.312 RESID 116 (F): H 7.249 7.249 8.415 -1.166 RESID 117 (I): N 119.233 119.233 121.131 -1.898 RESID 117 (I): HA 3.537 3.537 3.860 -0.323 RESID 117 (I): C 178.789 178.789 178.438 0.351 RESID 117 (I): CA 65.677 65.677 65.144 0.533 RESID 117 (I): CB 38.125 38.125 37.576 0.549 RESID 117 (I): H 7.652 7.652 7.578 0.074 RESID 118 (N): N 119.875 119.875 119.723 0.152 RESID 118 (N): HA 4.304 4.304 4.558 -0.254 RESID 118 (N): C 177.033 177.033 178.093 -1.060 RESID 118 (N): CA 55.716 55.716 56.173 -0.457 RESID 118 (N): CB 37.423 37.423 37.841 -0.418 RESID 118 (N): H 8.975 8.975 8.163 0.812 RESID 119 (E): N 121.029 121.029 121.041 -0.012 RESID 119 (E): HA 4.026 4.026 4.104 -0.078 RESID 119 (E): C 178.564 178.564 179.228 -0.664 RESID 119 (E): CA 59.426 59.426 59.365 0.061 RESID 119 (E): CB 29.646 29.646 29.824 -0.178 RESID 119 (E): H 8.120 8.120 7.664 0.456 RESID 120 (I): N 117.654 117.654 120.102 -2.448 RESID 120 (I): HA 3.734 3.734 3.916 -0.182 RESID 120 (I): C 178.279 178.279 178.224 0.055 RESID 120 (I): CA 62.756 62.756 65.492 -2.736 RESID 120 (I): CB 35.645 35.645 38.108 -2.463 RESID 120 (I): H 8.077 8.077 8.755 -0.678 RESID 121 (T): N 112.585 112.585 114.596 -2.011 RESID 121 (T): HA 3.753 3.753 3.994 -0.241 RESID 121 (T): C 177.258 177.258 176.980 0.278 RESID 121 (T): CA 67.090 67.090 66.577 0.513 RESID 121 (T): CB 68.254 68.254 68.196 0.058 RESID 121 (T): H 8.640 8.640 8.489 0.151 RESID 122 (Q): N 123.063 123.063 120.821 2.242 RESID 122 (Q): HA 4.091 4.091 4.142 -0.051 RESID 122 (Q): C 179.014 179.014 178.645 0.369 RESID 122 (Q): CA 59.192 59.192 58.481 0.711 RESID 122 (Q): CB 28.020 28.020 28.166 -0.145 RESID 122 (Q): H 8.111 8.111 7.877 0.234 RESID 123 (L): N 120.494 120.494 120.513 -0.019 RESID 123 (L): HA 3.841 3.841 3.872 -0.031 RESID 123 (L): C 178.354 178.354 179.058 -0.704 RESID 123 (L): CA 58.005 58.005 57.896 0.109 RESID 123 (L): CB 42.580 42.580 41.713 0.867 RESID 123 (L): H 8.131 8.131 7.922 0.209 RESID 124 (V): N 118.543 118.543 120.743 -2.200 RESID 124 (V): HA 3.560 3.560 3.792 -0.232 RESID 124 (V): C 177.453 177.453 178.952 -1.499 RESID 124 (V): CA 67.297 67.297 66.233 1.064 RESID 124 (V): CB 31.526 31.526 30.580 0.946 RESID 124 (V): H 8.732 8.732 8.782 -0.050 RESID 125 (S): N 112.449 112.449 114.924 -2.475 RESID 125 (S): HA 4.044 4.044 4.196 -0.152 RESID 125 (S): C 175.937 175.937 177.037 -1.100 RESID 125 (S): CA 62.356 62.356 61.435 0.921 RESID 125 (S): CB 62.890 62.890 62.999 -0.109 RESID 125 (S): H 7.863 7.863 8.052 -0.189 RESID 126 (M): N 120.797 120.797 121.092 -0.295 RESID 126 (M): HA 4.051 4.051 4.174 -0.123 RESID 126 (M): C 179.254 179.254 178.243 1.011 RESID 126 (M): CA 58.939 58.939 58.900 0.039 RESID 126 (M): CB 32.625 32.625 32.611 0.014 RESID 126 (M): H 8.033 8.033 7.499 0.534 RESID 127 (F): N 118.244 118.244 117.907 0.337 RESID 127 (F): HA 4.398 4.398 4.201 0.197 RESID 127 (F): C 178.128 178.128 177.130 0.998 RESID 127 (F): CA 59.991 59.991 60.354 -0.363 RESID 127 (F): CB 38.584 38.584 38.283 0.301 RESID 127 (F): H 8.753 8.753 8.451 0.302 RESID 128 (A): N 120.518 120.518 119.894 0.624 RESID 128 (A): HA 4.152 4.152 4.277 -0.125 RESID 128 (A): C 178.789 178.789 180.360 -1.571 RESID 128 (A): CA 54.570 54.570 54.657 -0.087 RESID 128 (A): CB 19.373 19.373 18.544 0.829 RESID 128 (A): H 8.681 8.681 8.289 0.392 RESID 129 (Q): N 115.315 115.315 117.379 -2.064 RESID 129 (Q): HA 4.197 4.197 4.118 0.079 RESID 129 (Q): C 177.258 177.258 176.796 0.462 RESID 129 (Q): CA 57.519 57.519 58.194 -0.675 RESID 129 (Q): CB 29.271 29.271 28.696 0.575 RESID 129 (Q): H 7.835 7.835 8.008 -0.173 RESID 130 (A): N 121.556 121.556 116.667 4.889 RESID 130 (A): HA 4.285 4.285 4.445 -0.160 RESID 130 (A): C 178.564 178.564 177.834 0.730 RESID 130 (A): CA 53.823 53.823 51.923 1.900 RESID 130 (A): CB 19.058 19.058 18.654 0.404 RESID 130 (A): H 7.758 7.758 7.259 0.499 RESID 131 (G): N 105.780 105.780 107.037 -1.257 RESID 131 (G): C 173.970 173.970 174.730 -0.760 RESID 131 (G): CA 45.702 45.702 44.529 1.173 RESID 131 (G): H 8.222 8.222 7.691 0.531 RESID 132 (M): N 118.358 118.358 119.405 -1.047 RESID 132 (M): HA 4.540 4.540 4.428 0.112 RESID 132 (M): C 175.952 175.952 176.326 -0.374 RESID 132 (M): CA 55.611 55.611 57.892 -2.281 RESID 132 (M): CB 33.473 33.473 34.246 -0.773 RESID 132 (M): H 7.763 7.763 7.650 0.113 RESID 133 (N): N 119.002 119.002 115.984 3.018 RESID 133 (N): HA 4.725 4.725 4.838 -0.113 RESID 133 (N): C 174.646 174.646 173.929 0.717 RESID 133 (N): CA 53.512 53.512 53.337 0.175 RESID 133 (N): CB 39.301 39.301 40.798 -1.497 RESID 133 (N): H 8.289 8.289 8.335 -0.046 RESID 134 (D): N 120.907 120.907 118.505 2.402 RESID 134 (D): HA 4.659 4.659 4.490 0.169 RESID 134 (D): C 176.162 176.162 175.891 0.271 RESID 134 (D): CA 54.379 54.379 55.346 -0.967 RESID 134 (D): CB 41.291 41.291 40.800 0.491 RESID 134 (D): H 8.364 8.364 8.595 -0.231 RESID 135 (V): N 119.971 119.971 117.150 2.821 RESID 135 (V): HA 4.214 4.214 4.261 -0.047 RESID 135 (V): C 176.162 176.162 174.962 1.200 RESID 135 (V): CA 62.157 62.157 62.580 -0.423 RESID 135 (V): CB 32.644 32.644 32.442 0.202 RESID 135 (V): H 8.118 8.118 7.800 0.318 RESID 136 (S): N 119.918 119.918 118.256 1.662 RESID 136 (S): HA 4.462 4.462 4.840 -0.378 RESID 136 (S): C 173.325 173.325 173.340 -0.015 RESID 136 (S): CA 58.342 58.342 57.578 0.764 RESID 136 (S): CB 64.041 64.041 62.173 1.867 RESID 136 (S): H 8.410 8.410 8.103 0.307 N HA C CA CB H RESID 4 (N): 6.488 -0.146 3.840 0.635 1.980 -0.640 RESID 6 (H): ----- -0.138 ----- 0.870 -0.092 ----- RESID 7 (T): -2.948 0.049 0.228 -1.123 1.385 -0.586 RESID 8 (T): -7.073 -0.483 -0.502 -0.946 -1.481 0.155 RESID 9 (P): ----- 0.045 ----- -1.288 -0.088 ----- RESID 10 (W): -0.977 0.264 -0.628 -0.925 2.499 -0.465 RESID 11 (T): -8.588 -0.303 -0.011 -0.711 -0.333 -0.510 RESID 12 (N): -0.536 -0.088 -0.609 0.733 -0.077 -0.594 RESID 13 (P): ----- -0.230 ----- -0.660 0.226 ----- RESID 14 (G): 3.014 ----- -0.646 0.365 ----- -0.085 RESID 15 (L): 1.182 0.087 -0.014 0.534 0.005 0.201 RESID 16 (A): -0.901 -0.107 -0.515 1.155 1.018 0.080 RESID 17 (E): -1.954 0.004 -1.090 -0.441 0.348 -0.511 RESID 18 (N): 0.621 -0.003 0.790 -0.309 -0.687 -0.054 RESID 19 (F): -1.565 -0.226 -0.464 0.274 0.286 0.810 RESID 20 (M): 1.608 0.352 0.479 0.491 0.993 0.279 RESID 21 (N): -1.222 0.124 0.202 -0.378 -0.383 0.422 RESID 22 (S): 0.335 -0.178 1.310 0.639 -0.119 -0.035 RESID 23 (F): 0.059 -0.026 -1.356 -0.863 -0.031 0.599 RESID 24 (M): 0.040 0.284 1.222 -1.714 -1.040 -0.377 RESID 25 (Q): 2.521 -0.108 1.514 0.832 -0.370 0.018 RESID 26 (G): 1.103 ----- 0.480 1.151 ----- 0.316 RESID 27 (L): -1.649 -0.220 -0.348 0.238 1.020 0.214 RESID 28 (S): -3.638 -0.109 -1.125 0.688 0.189 -0.664 RESID 29 (S): -0.973 0.157 0.028 -0.646 0.687 -0.192 RESID 30 (M): -0.136 0.077 -0.088 2.132 0.320 0.011 RESID 31 (P): ----- 0.158 ----- -0.299 0.295 ----- RESID 32 (G): -3.309 ----- -0.973 0.828 ----- -0.097 RESID 33 (F): -2.412 0.115 1.342 0.070 0.015 0.475 RESID 34 (T): 1.659 -0.053 0.353 0.347 -0.297 0.875 RESID 35 (A): -1.829 -0.116 1.204 0.517 -0.600 0.194 RESID 36 (S): -0.327 0.121 0.318 -0.105 -0.463 0.077 RESID 37 (Q): 0.526 0.081 0.732 0.289 0.615 0.107 RESID 38 (L): -1.234 -0.050 0.955 -0.178 -0.412 -0.303 RESID 39 (D): 2.236 0.172 1.308 -0.493 -0.447 -0.148 RESID 40 (D): 1.229 0.044 1.110 0.495 -0.805 0.551 RESID 41 (M): 2.056 0.160 -1.272 -0.992 -0.235 0.574 RESID 42 (S): 1.113 0.028 0.515 0.148 0.312 -0.018 RESID 43 (T): -0.705 -0.037 0.619 -0.228 -0.168 0.338 RESID 44 (I): 1.686 0.195 0.897 1.591 1.628 -0.674 RESID 45 (A): 1.925 0.235 -0.352 0.682 0.572 0.235 RESID 46 (Q): -1.190 0.100 0.369 0.597 0.390 0.223 RESID 47 (S): 0.111 0.113 0.549 0.061 -0.119 0.500 RESID 48 (M): 3.503 -0.309 0.042 -0.595 -1.619 0.469 RESID 49 (V): -2.204 -0.291 -0.533 1.570 0.634 -0.872 RESID 50 (Q): -0.155 0.088 0.551 0.355 0.234 0.076 RESID 51 (S): 0.915 0.086 -0.230 1.191 0.148 0.864 RESID 52 (I): 0.546 -0.081 1.016 -0.480 0.429 0.626 RESID 53 (Q): 1.058 -0.033 1.167 0.941 -0.189 0.194 RESID 54 (S): 0.778 0.077 0.276 0.246 -0.528 0.718 RESID 55 (L): -1.130 0.095 0.721 -0.492 0.472 -0.231 RESID 56 (A): 3.980 -0.170 3.160 1.400 -0.401 0.249 RESID 57 (A): -0.150 -0.110 0.289 1.228 -1.515 0.151 RESID 58 (Q): -3.465 0.018 -0.229 -0.457 0.041 -0.847 RESID 59 (G): 0.684 ----- 0.577 1.212 ----- -0.405 RESID 60 (R): 0.051 -0.024 -0.328 0.782 0.455 0.024 RESID 61 (T): -2.835 0.490 -0.012 0.113 0.575 -0.211 RESID 62 (S): -0.610 0.011 -1.275 0.365 -0.029 -0.195 RESID 63 (P): ----- 0.045 ----- 0.120 0.283 ----- RESID 64 (N): ----- 0.084 ----- -0.202 0.120 ----- RESID 65 (K): 0.002 0.087 0.308 -0.652 0.330 -0.094 RESID 66 (L): -0.769 -0.065 -0.184 1.217 0.835 0.330 RESID 67 (Q): -0.087 0.270 0.709 -0.411 -0.608 -0.125 RESID 68 (A): -0.582 0.065 0.923 0.430 -0.235 0.084 RESID 69 (L): 0.064 0.147 -0.006 0.703 1.284 -0.069 RESID 70 (N): 1.608 0.090 -0.056 0.277 -0.483 0.026 RESID 71 (M): -1.778 -0.041 -0.089 -0.279 -0.387 0.508 RESID 72 (R): 2.349 -0.104 -0.238 0.658 0.753 0.305 RESID 73 (F): 0.671 0.352 0.198 -1.344 0.927 -0.068 RESID 74 (A): -1.367 -0.122 0.146 0.499 1.924 0.964 RESID 75 (S): -0.139 -0.546 ----- 0.701 -0.964 0.415 RESID 76 (S): -0.666 -0.172 ----- 1.339 -0.372 -0.126 RESID 77 (M): 0.667 -0.328 0.286 1.546 2.716 0.410 RESID 78 (A): -1.844 -0.172 -1.347 0.359 2.432 0.680 RESID 79 (E): -1.355 -0.164 0.352 0.353 0.182 0.001 RESID 80 (I): -0.544 0.054 0.751 -0.692 0.025 -0.436 RESID 81 (A): -1.268 -0.479 -1.282 0.073 -0.533 -0.057 RESID 82 (A): -2.906 0.092 0.768 0.287 0.474 0.106 RESID 83 (S): -2.069 -0.187 -0.574 2.771 1.083 -0.154 RESID 84 (E): -4.792 0.526 -0.559 -3.094 0.929 -0.337 RESID 85 (E): 2.534 0.274 0.516 -0.318 0.064 0.108 RESID 86 (G): -2.207 ----- 1.149 1.153 ----- 0.371 RESID 87 (G): -2.670 ----- -0.681 1.139 ----- 0.166 RESID 88 (G): -1.627 ----- -1.364 -0.342 ----- 0.355 RESID 89 (S): -2.238 0.258 -0.616 -0.625 1.494 0.615 RESID 90 (L): -3.538 -0.105 1.429 1.107 -0.794 0.115 RESID 91 (S): -1.391 ----- 1.452 -0.115 -0.921 0.780 RESID 92 (T): 2.556 -0.073 -0.196 0.455 -0.280 0.115 RESID 93 (K): -1.681 0.199 ----- 1.050 1.370 0.640 RESID 94 (T): -1.526 -0.221 0.356 0.841 -0.187 0.435 RESID 95 (S): 0.878 0.126 1.428 0.448 -0.287 0.388 RESID 96 (S): 3.007 0.289 ----- 1.092 -0.241 0.794 RESID 97 (I): 0.750 0.057 0.059 1.128 0.593 0.586 RESID 98 (A): 2.226 -0.078 1.623 1.338 0.094 0.478 RESID 99 (S): 0.540 -0.088 0.826 1.294 0.289 0.953 RESID 100 (A): -0.553 0.137 2.610 0.439 0.221 1.224 RESID 101 (M): -0.050 -0.095 -0.461 1.165 1.443 0.236 RESID 102 (S): 2.325 -0.070 -0.547 1.279 -0.071 0.633 RESID 103 (N): -2.906 -0.052 -0.631 0.713 -0.149 0.321 RESID 104 (A): -0.243 0.333 2.168 -0.059 0.187 -0.157 RESID 105 (F): 0.656 -0.065 0.901 2.260 0.785 0.422 RESID 106 (L): 3.362 -0.372 -0.352 1.025 0.007 0.362 RESID 107 (Q): -1.899 -0.057 -0.375 -0.465 0.951 0.118 RESID 108 (T): -3.423 0.075 -0.099 -1.668 0.306 0.144 RESID 109 (T): 1.306 0.056 -0.341 0.128 -0.331 0.630 RESID 110 (G): -1.563 ----- -1.077 0.434 ----- 0.036 RESID 111 (V): -2.342 -0.131 -0.082 0.121 1.325 -0.277 RESID 112 (V): 1.775 -0.819 0.555 3.937 -0.834 0.485 RESID 113 (N): ----- -0.082 ----- -2.041 -1.725 ----- RESID 114 (Q): -3.923 -0.397 -0.117 0.075 -0.535 -0.283 RESID 115 (P): ----- 0.183 ----- 0.903 0.181 ----- RESID 116 (F): 2.138 -0.305 -1.713 0.959 1.312 -1.166 RESID 117 (I): -1.898 -0.323 0.351 0.533 0.549 0.074 RESID 118 (N): 0.152 -0.254 -1.060 -0.457 -0.418 0.812 RESID 119 (E): -0.012 -0.078 -0.664 0.061 -0.178 0.456 RESID 120 (I): -2.448 -0.182 0.055 -2.736 -2.463 -0.678 RESID 121 (T): -2.011 -0.241 0.278 0.513 0.058 0.151 RESID 122 (Q): 2.242 -0.051 0.369 0.711 -0.145 0.234 RESID 123 (L): -0.019 -0.031 -0.704 0.109 0.867 0.209 RESID 124 (V): -2.200 -0.232 -1.499 1.064 0.946 -0.050 RESID 125 (S): -2.475 -0.152 -1.100 0.921 -0.109 -0.189 RESID 126 (M): -0.295 -0.123 1.011 0.039 0.014 0.534 RESID 127 (F): 0.337 0.197 0.998 -0.363 0.301 0.302 RESID 128 (A): 0.624 -0.125 -1.571 -0.087 0.829 0.392 RESID 129 (Q): -2.064 0.079 0.462 -0.675 0.575 -0.173 RESID 130 (A): 4.889 -0.160 0.730 1.900 0.404 0.499 RESID 131 (G): -1.257 ----- -0.760 1.173 ----- 0.531 RESID 132 (M): -1.047 0.112 -0.374 -2.281 -0.773 0.113 RESID 133 (N): 3.018 -0.113 0.717 0.175 -1.497 -0.046 RESID 134 (D): 2.402 0.169 0.271 -0.967 0.491 -0.231 RESID 135 (V): 2.821 -0.047 1.200 -0.423 0.202 0.318 RESID 136 (S): 1.662 -0.378 -0.015 0.764 1.867 0.307 DATA CS_STAT_INFO N RMS: 2.223 ppm Count: 124 Average Difference: 0.281 +/- 2.214 ppm DATA CS_STAT_INFO HA RMS: 0.224 ppm Count: 140 Average Difference: 0.001 +/- 0.225 ppm DATA CS_STAT_INFO C RMS: 0.953 ppm Count: 120 Average Difference: -0.173 +/- 0.941 ppm DATA CS_STAT_INFO CA RMS: 1.018 ppm Count: 133 Average Difference: -0.263 +/- 0.987 ppm DATA CS_STAT_INFO CB RMS: 0.863 ppm Count: 123 Average Difference: -0.177 +/- 0.849 ppm DATA CS_STAT_INFO HN RMS: 0.446 ppm Count: 124 Average Difference: -0.141 +/- 0.425 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 3 (G): CA 45.200 45.200 45.069 0.131 RESID 4 (N): N 124.083 124.083 117.570 6.513 RESID 4 (N): HA 4.530 4.530 4.829 -0.299 RESID 4 (N): C 179.449 179.449 174.777 4.672 RESID 4 (N): CA 54.803 54.803 52.361 2.442 RESID 4 (N): CB 41.106 41.106 39.216 1.890 RESID 4 (N): H 7.981 7.981 8.151 -0.170 RESID 6 (H): HA 4.693 4.693 4.680 0.013 RESID 6 (H): CA 56.115 56.115 55.157 0.958 RESID 6 (H): CB 31.011 31.011 30.660 0.351 RESID 7 (T): N 115.238 115.238 122.455 -7.217 RESID 7 (T): HA 4.318 4.318 4.419 -0.101 RESID 7 (T): C 173.970 173.970 173.635 0.335 RESID 7 (T): CA 62.099 62.099 62.596 -0.497 RESID 7 (T): CB 69.779 69.779 68.124 1.655 RESID 7 (T): H 8.120 8.120 8.564 -0.444 RESID 8 (T): N 115.713 115.713 121.756 -6.043 RESID 8 (T): HA 4.146 4.146 4.401 -0.255 RESID 8 (T): C 172.664 172.664 173.349 -0.685 RESID 8 (T): CA 58.349 58.349 58.927 -0.578 RESID 8 (T): CB 69.219 69.219 70.284 -1.065 RESID 8 (T): H 7.977 7.977 7.786 0.191 RESID 9 (P): HA 3.939 3.939 4.057 -0.118 RESID 9 (P): CA 62.965 62.965 64.299 -1.335 RESID 9 (P): CB 30.610 30.610 30.959 -0.349 RESID 10 (W): N 111.487 111.487 115.208 -3.721 RESID 10 (W): HA 4.899 4.899 4.688 0.211 RESID 10 (W): C 175.817 175.817 176.752 -0.935 RESID 10 (W): CA 54.292 54.292 55.492 -1.200 RESID 10 (W): CB 31.219 31.219 29.036 2.183 RESID 10 (W): H 6.681 6.681 7.128 -0.447 RESID 11 (T): N 106.120 106.120 113.144 -7.024 RESID 11 (T): HA 3.905 3.905 4.138 -0.233 RESID 11 (T): C 173.970 173.970 174.633 -0.663 RESID 11 (T): CA 63.937 63.937 64.436 -0.499 RESID 11 (T): CB 69.242 69.242 69.260 -0.018 RESID 11 (T): H 7.189 7.189 7.469 -0.280 RESID 12 (N): N 116.403 116.403 119.338 -2.935 RESID 12 (N): HA 5.115 5.115 5.243 -0.128 RESID 12 (N): C 172.889 172.889 174.177 -1.288 RESID 12 (N): CA 51.276 51.276 50.191 1.085 RESID 12 (N): CB 40.474 40.474 40.073 0.401 RESID 12 (N): H 7.282 7.282 8.045 -0.763 RESID 13 (P): HA 4.210 4.210 4.264 -0.054 RESID 13 (P): CA 65.516 65.516 65.582 -0.066 RESID 13 (P): CB 32.418 32.418 32.000 0.418 RESID 14 (G): N 108.796 108.796 105.227 3.569 RESID 14 (G): C 175.952 175.952 176.161 -0.209 RESID 14 (G): CA 47.073 47.073 46.447 0.626 RESID 14 (G): H 8.363 8.363 8.516 -0.153 RESID 15 (L): N 124.473 124.473 122.812 1.661 RESID 15 (L): HA 4.335 4.335 4.249 0.086 RESID 15 (L): C 178.564 178.564 178.162 0.402 RESID 15 (L): CA 57.402 57.402 56.720 0.682 RESID 15 (L): CB 41.600 41.600 41.658 -0.058 RESID 15 (L): H 7.890 7.890 7.464 0.426 RESID 16 (A): N 121.371 121.371 122.493 -1.122 RESID 16 (A): HA 4.000 4.000 4.136 -0.136 RESID 16 (A): C 179.104 179.104 179.655 -0.551 RESID 16 (A): CA 56.360 56.360 55.644 0.716 RESID 16 (A): CB 19.351 19.351 18.584 0.767 RESID 16 (A): H 8.429 8.429 8.238 0.191 RESID 17 (E): N 117.199 117.199 117.405 -0.206 RESID 17 (E): HA 3.964 3.964 3.976 -0.012 RESID 17 (E): C 177.993 177.993 178.923 -0.930 RESID 17 (E): CA 59.543 59.543 59.347 0.196 RESID 17 (E): CB 29.932 29.932 29.171 0.761 RESID 17 (E): H 8.030 8.030 8.416 -0.386 RESID 18 (N): N 118.433 118.433 118.750 -0.317 RESID 18 (N): HA 4.546 4.546 4.594 -0.048 RESID 18 (N): C 178.347 178.347 177.544 0.803 RESID 18 (N): CA 56.226 56.226 56.342 -0.116 RESID 18 (N): CB 38.124 38.124 38.809 -0.685 RESID 18 (N): H 8.075 8.075 7.559 0.516 RESID 19 (F): N 122.078 122.078 123.976 -1.898 RESID 19 (F): HA 3.881 3.881 4.301 -0.420 RESID 19 (F): C 176.837 176.837 177.508 -0.671 RESID 19 (F): CA 62.230 62.230 61.717 0.513 RESID 19 (F): CB 39.450 39.450 39.289 0.161 RESID 19 (F): H 9.623 9.623 8.932 0.691 RESID 20 (M): N 118.264 118.264 117.038 1.226 RESID 20 (M): HA 4.424 4.424 4.086 0.338 RESID 20 (M): C 178.924 178.924 178.626 0.298 RESID 20 (M): CA 57.480 57.480 57.305 0.175 RESID 20 (M): CB 31.929 31.929 31.032 0.897 RESID 20 (M): H 8.865 8.865 8.662 0.203 RESID 21 (N): N 118.455 118.455 119.591 -1.136 RESID 21 (N): HA 4.542 4.542 4.529 0.013 RESID 21 (N): C 178.249 178.249 178.050 0.199 RESID 21 (N): CA 56.305 56.305 56.558 -0.253 RESID 21 (N): CB 37.916 37.916 38.197 -0.281 RESID 21 (N): H 8.453 8.453 8.304 0.149 RESID 22 (S): N 116.036 116.036 116.830 -0.794 RESID 22 (S): HA 4.196 4.196 4.452 -0.256 RESID 22 (S): C 178.143 178.143 176.404 1.739 RESID 22 (S): CA 62.256 62.256 61.721 0.535 RESID 22 (S): CB 62.870 62.870 63.196 -0.326 RESID 22 (S): H 7.959 7.959 8.309 -0.350 RESID 23 (F): N 124.987 124.987 124.730 0.257 RESID 23 (F): HA 4.005 4.005 4.063 -0.058 RESID 23 (F): C 175.652 175.652 176.670 -1.018 RESID 23 (F): CA 60.525 60.525 61.323 -0.798 RESID 23 (F): CB 38.899 38.899 39.059 -0.160 RESID 23 (F): H 9.045 9.045 8.246 0.799 RESID 24 (M): N 117.260 117.260 116.939 0.321 RESID 24 (M): HA 4.040 4.040 3.898 0.142 RESID 24 (M): C 179.797 179.797 178.836 0.961 RESID 24 (M): CA 56.047 56.047 56.497 -0.450 RESID 24 (M): CB 30.308 30.308 30.824 -0.516 RESID 24 (M): H 8.302 8.302 8.363 -0.061 RESID 25 (Q): N 120.167 120.167 119.576 0.591 RESID 25 (Q): HA 3.985 3.985 4.039 -0.054 RESID 25 (Q): C 179.870 179.870 178.914 0.956 RESID 25 (Q): CA 59.136 59.136 59.114 0.022 RESID 25 (Q): CB 28.234 28.234 28.533 -0.299 RESID 25 (Q): H 8.038 8.038 8.031 0.007 RESID 26 (G): N 107.636 107.636 107.675 -0.039 RESID 26 (G): C 176.387 176.387 176.749 -0.362 RESID 26 (G): CA 46.911 46.911 46.305 0.606 RESID 26 (G): H 8.095 8.095 8.038 0.057 RESID 27 (L): N 122.877 122.877 124.607 -1.730 RESID 27 (L): HA 3.783 3.783 4.007 -0.224 RESID 27 (L): C 178.564 178.564 178.739 -0.175 RESID 27 (L): CA 57.262 57.262 56.910 0.352 RESID 27 (L): CB 42.076 42.076 41.137 0.939 RESID 27 (L): H 8.369 8.369 8.203 0.166 RESID 28 (S): N 109.474 109.474 111.969 -2.495 RESID 28 (S): HA 4.138 4.138 4.299 -0.161 RESID 28 (S): C 174.421 174.421 175.235 -0.814 RESID 28 (S): CA 61.153 61.153 60.412 0.741 RESID 28 (S): CB 63.320 63.320 62.819 0.501 RESID 28 (S): H 7.527 7.527 8.286 -0.759 RESID 29 (S): N 114.550 114.550 115.723 -1.173 RESID 29 (S): HA 4.734 4.734 4.549 0.185 RESID 29 (S): C 173.970 173.970 174.089 -0.119 RESID 29 (S): CA 57.927 57.927 58.925 -0.998 RESID 29 (S): CB 64.500 64.500 63.999 0.501 RESID 29 (S): H 7.449 7.449 7.533 -0.084 RESID 30 (M): N 122.420 122.420 122.319 0.101 RESID 30 (M): HA 4.952 4.952 4.873 0.079 RESID 30 (M): C 174.195 174.195 174.047 0.148 RESID 30 (M): CA 53.638 53.638 51.351 2.287 RESID 30 (M): CB 32.305 32.305 32.286 0.019 RESID 30 (M): H 7.674 7.674 7.637 0.037 RESID 31 (P): HA 4.669 4.669 4.481 0.188 RESID 31 (P): CA 62.880 62.880 63.486 -0.606 RESID 31 (P): CB 32.742 32.742 31.129 1.613 RESID 32 (G): N 106.222 106.222 110.004 -3.782 RESID 32 (G): C 172.454 172.454 172.889 -0.435 RESID 32 (G): CA 45.608 45.608 45.682 -0.074 RESID 32 (G): H 8.415 8.415 8.218 0.197 RESID 33 (F): N 116.404 116.404 120.053 -3.649 RESID 33 (F): HA 5.167 5.167 4.937 0.230 RESID 33 (F): C 176.387 176.387 175.656 0.731 RESID 33 (F): CA 56.750 56.750 57.797 -1.047 RESID 33 (F): CB 42.080 42.080 40.887 1.193 RESID 33 (F): H 7.871 7.871 7.508 0.363 RESID 34 (T): N 113.684 113.684 116.099 -2.415 RESID 34 (T): HA 4.545 4.545 4.654 -0.109 RESID 34 (T): C 175.066 175.066 175.854 -0.788 RESID 34 (T): CA 60.339 60.339 59.397 0.942 RESID 34 (T): CB 70.381 70.381 71.218 -0.837 RESID 34 (T): H 8.899 8.899 8.439 0.460 RESID 35 (A): N 122.927 122.927 124.968 -2.041 RESID 35 (A): HA 4.092 4.092 4.192 -0.100 RESID 35 (A): C 180.755 180.755 179.975 0.780 RESID 35 (A): CA 55.827 55.827 55.292 0.535 RESID 35 (A): CB 18.098 18.098 18.722 -0.624 RESID 35 (A): H 8.864 8.864 8.815 0.049 RESID 36 (S): N 112.708 112.708 113.622 -0.914 RESID 36 (S): HA 4.276 4.276 4.151 0.125 RESID 36 (S): C 177.033 177.033 176.969 0.064 RESID 36 (S): CA 61.403 61.403 61.838 -0.435 RESID 36 (S): CB 62.371 62.371 63.001 -0.630 RESID 36 (S): H 8.389 8.389 8.316 0.073 RESID 37 (Q): N 121.595 121.595 121.721 -0.126 RESID 37 (Q): HA 4.272 4.272 4.247 0.025 RESID 37 (Q): C 179.149 179.149 178.384 0.765 RESID 37 (Q): CA 58.638 58.638 58.791 -0.153 RESID 37 (Q): CB 29.123 29.123 29.009 0.114 RESID 37 (Q): H 7.621 7.621 7.554 0.067 RESID 38 (L): N 119.852 119.852 120.818 -0.966 RESID 38 (L): HA 3.838 3.838 3.851 -0.013 RESID 38 (L): C 179.675 179.675 178.899 0.776 RESID 38 (L): CA 57.929 57.929 57.859 0.070 RESID 38 (L): CB 40.918 40.918 41.535 -0.617 RESID 38 (L): H 8.341 8.341 8.076 0.265 RESID 39 (D): N 122.065 122.065 119.850 2.215 RESID 39 (D): HA 4.439 4.439 4.223 0.216 RESID 39 (D): C 179.224 179.224 178.108 1.116 RESID 39 (D): CA 57.710 57.710 58.250 -0.540 RESID 39 (D): CB 40.245 40.245 40.880 -0.635 RESID 39 (D): H 7.955 7.955 8.510 -0.555 RESID 40 (D): N 121.957 121.957 119.910 2.047 RESID 40 (D): HA 4.483 4.483 4.357 0.126 RESID 40 (D): C 179.600 179.600 178.520 1.080 RESID 40 (D): CA 57.745 57.745 57.374 0.371 RESID 40 (D): CB 40.190 40.190 41.001 -0.811 RESID 40 (D): H 8.022 8.022 7.601 0.421 RESID 41 (M): N 121.160 121.160 119.814 1.346 RESID 41 (M): HA 4.204 4.204 4.062 0.142 RESID 41 (M): C 177.693 177.693 178.176 -0.483 RESID 41 (M): CA 57.634 57.634 59.246 -1.612 RESID 41 (M): CB 31.422 31.422 32.772 -1.350 RESID 41 (M): H 8.668 8.668 8.147 0.521 RESID 42 (S): N 116.421 116.421 114.706 1.715 RESID 42 (S): HA 4.304 4.304 4.204 0.100 RESID 42 (S): C 177.483 177.483 176.827 0.656 RESID 42 (S): CA 62.075 62.075 61.313 0.762 RESID 42 (S): CB 62.765 62.765 63.039 -0.274 RESID 42 (S): H 8.375 8.375 8.418 -0.043 RESID 43 (T): N 118.797 118.797 119.496 -0.699 RESID 43 (T): HA 4.042 4.042 3.992 0.050 RESID 43 (T): C 177.258 177.258 176.841 0.417 RESID 43 (T): CA 66.584 66.584 66.986 -0.402 RESID 43 (T): CB 68.490 68.490 68.837 -0.347 RESID 43 (T): H 7.928 7.928 7.939 -0.011 RESID 44 (I): N 122.960 122.960 121.048 1.912 RESID 44 (I): HA 3.930 3.930 3.806 0.124 RESID 44 (I): C 178.564 178.564 177.776 0.788 RESID 44 (I): CA 64.483 64.483 62.903 1.580 RESID 44 (I): CB 38.015 38.015 36.385 1.630 RESID 44 (I): H 7.863 7.863 8.591 -0.728 RESID 45 (A): N 124.792 124.792 123.042 1.750 RESID 45 (A): HA 4.122 4.122 4.008 0.114 RESID 45 (A): C 179.404 179.404 179.935 -0.531 RESID 45 (A): CA 56.009 56.009 55.286 0.723 RESID 45 (A): CB 18.908 18.908 18.375 0.533 RESID 45 (A): H 8.853 8.853 8.429 0.424 RESID 46 (Q): N 116.307 116.307 117.608 -1.301 RESID 46 (Q): HA 4.068 4.068 4.091 -0.023 RESID 46 (Q): C 179.014 179.014 178.625 0.389 RESID 46 (Q): CA 58.903 58.903 57.768 1.135 RESID 46 (Q): CB 28.250 28.250 27.871 0.379 RESID 46 (Q): H 8.238 8.238 8.284 -0.046 RESID 47 (S): N 115.959 115.959 116.491 -0.532 RESID 47 (S): HA 4.261 4.261 4.199 0.062 RESID 47 (S): C 177.483 177.483 176.714 0.769 RESID 47 (S): CA 61.526 61.526 61.336 0.190 RESID 47 (S): CB 62.842 62.842 62.901 -0.059 RESID 47 (S): H 8.223 8.223 7.918 0.305 RESID 48 (M): N 121.963 121.963 120.347 1.616 RESID 48 (M): HA 4.110 4.110 3.984 0.126 RESID 48 (M): C 177.798 177.798 178.438 -0.640 RESID 48 (M): CA 57.531 57.531 58.090 -0.559 RESID 48 (M): CB 31.169 31.169 31.649 -0.480 RESID 48 (M): H 8.245 8.245 8.079 0.166 RESID 49 (V): N 119.045 119.045 119.918 -0.873 RESID 49 (V): HA 3.300 3.300 3.566 -0.266 RESID 49 (V): C 177.910 177.910 178.311 -0.401 RESID 49 (V): CA 67.811 67.811 67.206 0.605 RESID 49 (V): CB 31.370 31.370 31.128 0.242 RESID 49 (V): H 7.809 7.809 7.924 -0.115 RESID 50 (Q): N 118.357 118.357 117.926 0.431 RESID 50 (Q): HA 4.091 4.091 3.962 0.129 RESID 50 (Q): C 179.449 179.449 178.859 0.590 RESID 50 (Q): CA 59.056 59.056 58.667 0.389 RESID 50 (Q): CB 28.020 28.020 27.853 0.167 RESID 50 (Q): H 8.225 8.225 8.503 -0.278 RESID 51 (S): N 117.253 117.253 115.033 2.220 RESID 51 (S): HA 4.235 4.235 4.216 0.019 RESID 51 (S): C 176.374 176.374 176.869 -0.495 RESID 51 (S): CA 62.752 62.752 60.904 1.847 RESID 51 (S): CB 62.963 62.963 62.775 0.188 RESID 51 (S): H 8.328 8.328 7.648 0.680 RESID 52 (I): N 123.114 123.114 122.422 0.692 RESID 52 (I): HA 3.599 3.599 3.680 -0.081 RESID 52 (I): C 178.684 178.684 177.560 1.124 RESID 52 (I): CA 64.736 64.736 64.806 -0.070 RESID 52 (I): CB 37.838 37.838 37.544 0.294 RESID 52 (I): H 8.147 8.147 7.835 0.312 RESID 53 (Q): N 120.011 120.011 118.764 1.247 RESID 53 (Q): HA 3.946 3.946 4.013 -0.067 RESID 53 (Q): C 179.014 179.014 177.483 1.531 RESID 53 (Q): CA 59.501 59.501 58.648 0.853 RESID 53 (Q): CB 27.901 27.901 28.340 -0.439 RESID 53 (Q): H 8.583 8.583 8.297 0.286 RESID 54 (S): N 115.479 115.479 113.401 2.078 RESID 54 (S): HA 4.302 4.302 4.455 -0.153 RESID 54 (S): C 176.822 176.822 175.895 0.927 RESID 54 (S): CA 61.492 61.492 59.940 1.552 RESID 54 (S): CB 62.880 62.880 63.579 -0.699 RESID 54 (S): H 8.271 8.271 7.799 0.472 RESID 55 (L): N 121.519 121.519 124.373 -2.854 RESID 55 (L): HA 4.068 4.068 4.004 0.064 RESID 55 (L): C 179.434 179.434 176.953 2.481 RESID 55 (L): CA 57.793 57.793 57.974 -0.181 RESID 55 (L): CB 42.245 42.245 41.734 0.511 RESID 55 (L): H 7.974 7.974 7.813 0.161 RESID 56 (A): N 121.040 121.040 117.465 3.575 RESID 56 (A): HA 4.228 4.228 4.610 -0.382 RESID 56 (A): C 180.530 180.530 177.439 3.091 RESID 56 (A): CA 54.331 54.331 52.560 1.771 RESID 56 (A): CB 18.075 18.075 18.325 -0.250 RESID 56 (A): H 8.032 8.032 7.891 0.141 RESID 57 (A): N 121.325 121.325 122.074 -0.749 RESID 57 (A): HA 4.219 4.219 4.290 -0.071 RESID 57 (A): C 179.344 179.344 179.004 0.340 RESID 57 (A): CA 54.446 54.446 53.489 0.957 RESID 57 (A): CB 18.470 18.470 19.962 -1.492 RESID 57 (A): H 8.030 8.030 7.737 0.293 RESID 58 (Q): N 114.257 114.257 117.059 -2.802 RESID 58 (Q): HA 4.356 4.356 4.369 -0.013 RESID 58 (Q): C 176.612 176.612 176.334 0.278 RESID 58 (Q): CA 55.957 55.957 55.383 0.574 RESID 58 (Q): CB 29.767 29.767 29.485 0.282 RESID 58 (Q): H 7.751 7.751 8.419 -0.668 RESID 59 (G): N 108.304 108.304 107.832 0.472 RESID 59 (G): C 174.856 174.856 174.603 0.253 RESID 59 (G): CA 46.197 46.197 45.755 0.442 RESID 59 (G): H 7.910 7.910 7.750 0.160 RESID 60 (R): N 118.258 118.258 117.452 0.806 RESID 60 (R): HA 4.553 4.553 4.467 0.086 RESID 60 (R): C 175.847 175.847 176.134 -0.287 RESID 60 (R): CA 55.658 55.658 54.678 0.980 RESID 60 (R): CB 31.714 31.714 31.287 0.427 RESID 60 (R): H 8.108 8.108 8.474 -0.366 RESID 61 (T): N 115.924 115.924 117.229 -1.305 RESID 61 (T): HA 4.785 4.785 4.206 0.579 RESID 61 (T): C 173.654 173.654 174.030 -0.376 RESID 61 (T): CA 63.140 63.140 63.993 -0.854 RESID 61 (T): CB 68.602 68.602 68.732 -0.130 RESID 61 (T): H 7.970 7.970 7.688 0.282 RESID 62 (S): N 119.666 119.666 122.022 -2.356 RESID 62 (S): HA 4.902 4.902 4.972 -0.070 RESID 62 (S): C 173.207 173.207 172.999 0.208 RESID 62 (S): CA 56.193 56.193 54.204 1.989 RESID 62 (S): CB 63.781 63.781 64.757 -0.976 RESID 62 (S): H 7.788 7.788 7.852 -0.064 RESID 63 (P): HA 4.313 4.313 4.195 0.118 RESID 63 (P): CA 65.746 65.746 65.527 0.219 RESID 63 (P): CB 32.147 32.147 31.906 0.241 RESID 64 (N): HA 4.550 4.550 4.425 0.125 RESID 64 (N): CA 56.202 56.202 56.588 -0.386 RESID 64 (N): CB 38.000 38.000 38.135 -0.135 RESID 65 (K): N 120.530 120.530 120.966 -0.436 RESID 65 (K): HA 4.197 4.197 4.086 0.111 RESID 65 (K): C 178.999 178.999 178.974 0.025 RESID 65 (K): CA 58.250 58.250 58.952 -0.702 RESID 65 (K): CB 32.498 32.498 32.008 0.490 RESID 65 (K): H 7.770 7.770 7.720 0.050 RESID 66 (L): N 118.804 118.804 119.759 -0.955 RESID 66 (L): HA 4.070 4.070 4.250 -0.180 RESID 66 (L): C 178.928 178.928 178.916 0.012 RESID 66 (L): CA 57.928 57.928 57.526 0.402 RESID 66 (L): CB 41.329 41.329 41.300 0.029 RESID 66 (L): H 7.932 7.932 7.834 0.098 RESID 67 (Q): N 119.307 119.307 117.940 1.367 RESID 67 (Q): HA 4.224 4.224 4.159 0.065 RESID 67 (Q): C 178.789 178.789 178.282 0.507 RESID 67 (Q): CA 58.862 58.862 58.363 0.499 RESID 67 (Q): CB 28.052 28.052 28.971 -0.919 RESID 67 (Q): H 8.160 8.160 8.088 0.072 RESID 68 (A): N 122.124 122.124 121.670 0.454 RESID 68 (A): HA 4.190 4.190 4.140 0.050 RESID 68 (A): C 180.320 180.320 179.345 0.975 RESID 68 (A): CA 55.282 55.282 54.937 0.345 RESID 68 (A): CB 18.251 18.251 18.495 -0.244 RESID 68 (A): H 7.844 7.844 7.780 0.064 RESID 69 (L): N 119.481 119.481 115.451 4.030 RESID 69 (L): HA 3.912 3.912 4.159 -0.247 RESID 69 (L): C 178.864 178.864 177.268 1.596 RESID 69 (L): CA 57.904 57.904 55.195 2.709 RESID 69 (L): CB 41.052 41.052 40.097 0.955 RESID 69 (L): H 7.819 7.819 8.125 -0.306 RESID 70 (N): N 119.633 119.633 120.023 -0.390 RESID 70 (N): HA 4.553 4.553 4.943 -0.390 RESID 70 (N): C 177.483 177.483 177.323 0.160 RESID 70 (N): CA 57.125 57.125 55.935 1.190 RESID 70 (N): CB 38.392 38.392 39.821 -1.429 RESID 70 (N): H 8.265 8.265 7.946 0.319 RESID 71 (M): N 118.024 118.024 121.386 -3.362 RESID 71 (M): HA 4.201 4.201 4.179 0.022 RESID 71 (M): C 178.279 178.279 178.718 -0.439 RESID 71 (M): CA 59.445 59.445 60.216 -0.771 RESID 71 (M): CB 32.313 32.313 32.784 -0.471 RESID 71 (M): H 8.098 8.098 8.023 0.075 RESID 72 (R): N 121.985 121.985 118.409 3.576 RESID 72 (R): HA 3.981 3.981 4.210 -0.229 RESID 72 (R): C 179.059 179.059 178.702 0.357 RESID 72 (R): CA 59.058 59.058 58.133 0.925 RESID 72 (R): CB 30.120 30.120 29.470 0.650 RESID 72 (R): H 8.292 8.292 7.735 0.557 RESID 73 (F): N 122.085 122.085 120.617 1.468 RESID 73 (F): HA 4.529 4.529 4.168 0.361 RESID 73 (F): C 177.258 177.258 176.470 0.788 RESID 73 (F): CA 59.248 59.248 60.974 -1.726 RESID 73 (F): CB 39.527 39.527 38.592 0.935 RESID 73 (F): H 8.703 8.703 7.980 0.723 RESID 74 (A): N 119.273 119.273 120.863 -1.590 RESID 74 (A): HA 3.764 3.764 3.727 0.037 RESID 74 (A): C 179.374 179.374 179.535 -0.161 RESID 74 (A): CA 55.324 55.324 55.061 0.263 RESID 74 (A): CB 20.509 20.509 18.564 1.944 RESID 74 (A): H 8.598 8.598 7.952 0.646 RESID 75 (S): N 113.611 113.611 113.993 -0.382 RESID 75 (S): HA 3.636 3.636 4.309 -0.673 RESID 75 (S): CA 61.936 61.936 61.826 0.110 RESID 75 (S): CB 61.869 61.869 62.587 -0.718 RESID 75 (S): H 8.780 8.780 8.271 0.509 RESID 76 (S): N 119.013 119.013 119.963 -0.950 RESID 76 (S): HA 4.310 4.310 4.247 0.062 RESID 76 (S): CA 62.536 62.536 61.756 0.780 RESID 76 (S): CB 62.943 62.943 63.055 -0.112 RESID 76 (S): H 8.210 8.210 8.085 0.125 RESID 77 (M): N 120.105 120.105 120.678 -0.573 RESID 77 (M): HA 4.027 4.027 4.017 0.010 RESID 77 (M): C 178.354 178.354 177.961 0.393 RESID 77 (M): CA 59.954 59.954 59.297 0.657 RESID 77 (M): CB 34.616 34.616 32.298 2.318 RESID 77 (M): H 8.005 8.005 7.512 0.493 RESID 78 (A): N 121.530 121.530 122.952 -1.422 RESID 78 (A): HA 3.933 3.933 4.064 -0.131 RESID 78 (A): C 178.354 178.354 179.710 -1.356 RESID 78 (A): CA 55.427 55.427 55.394 0.033 RESID 78 (A): CB 20.344 20.344 17.923 2.421 RESID 78 (A): H 8.550 8.550 7.976 0.574 RESID 79 (E): N 117.137 117.137 117.590 -0.453 RESID 79 (E): HA 3.919 3.919 4.083 -0.164 RESID 79 (E): C 178.894 178.894 178.450 0.444 RESID 79 (E): CA 59.445 59.445 58.855 0.590 RESID 79 (E): CB 29.895 29.895 29.665 0.230 RESID 79 (E): H 7.737 7.737 8.160 -0.423 RESID 80 (I): N 118.063 118.063 118.808 -0.745 RESID 80 (I): HA 3.932 3.932 3.942 -0.010 RESID 80 (I): C 179.014 179.014 178.199 0.815 RESID 80 (I): CA 63.727 63.727 64.406 -0.679 RESID 80 (I): CB 38.208 38.208 38.258 -0.050 RESID 80 (I): H 7.239 7.239 7.370 -0.131 RESID 81 (A): N 121.494 121.494 122.386 -0.892 RESID 81 (A): HA 3.961 3.961 4.417 -0.456 RESID 81 (A): C 177.258 177.258 179.320 -2.062 RESID 81 (A): CA 54.668 54.668 54.464 0.204 RESID 81 (A): CB 17.887 17.887 18.457 -0.571 RESID 81 (A): H 8.495 8.495 8.427 0.068 RESID 82 (A): N 116.416 116.416 120.781 -4.365 RESID 82 (A): HA 4.316 4.316 4.232 0.084 RESID 82 (A): C 177.693 177.693 177.869 -0.176 RESID 82 (A): CA 52.630 52.630 53.280 -0.650 RESID 82 (A): CB 19.224 19.224 18.825 0.399 RESID 82 (A): H 8.034 8.034 8.071 -0.037 RESID 83 (S): N 112.672 112.672 114.005 -1.333 RESID 83 (S): HA 4.299 4.299 4.375 -0.076 RESID 83 (S): C 174.856 174.856 174.824 0.032 RESID 83 (S): CA 59.329 59.329 57.379 1.950 RESID 83 (S): CB 63.943 63.943 62.599 1.344 RESID 83 (S): H 7.437 7.437 7.616 -0.179 RESID 84 (E): N 122.890 122.890 126.082 -3.192 RESID 84 (E): HA 4.420 4.420 4.095 0.325 RESID 84 (E): C 176.597 176.597 177.953 -1.356 RESID 84 (E): CA 56.586 56.586 57.266 -0.680 RESID 84 (E): CB 30.648 30.648 29.505 1.143 RESID 84 (E): H 8.245 8.245 8.104 0.141 RESID 85 (E): N 122.062 122.062 121.167 0.895 RESID 85 (E): HA 4.285 4.285 4.124 0.161 RESID 85 (E): C 177.258 177.258 177.517 -0.259 RESID 85 (E): CA 57.128 57.128 58.479 -1.351 RESID 85 (E): CB 30.121 30.121 29.558 0.563 RESID 85 (E): H 8.477 8.477 8.426 0.051 RESID 86 (G): N 110.431 110.431 106.977 3.454 RESID 86 (G): C 174.856 174.856 173.111 1.745 RESID 86 (G): CA 45.654 45.654 44.229 1.425 RESID 86 (G): H 8.563 8.563 7.801 0.762 RESID 87 (G): N 108.508 108.508 109.009 -0.501 RESID 87 (G): C 174.436 174.436 173.613 0.823 RESID 87 (G): CA 45.396 45.396 45.727 -0.331 RESID 87 (G): H 8.274 8.274 7.470 0.804 RESID 88 (G): N 107.821 107.821 108.754 -0.933 RESID 88 (G): C 173.325 173.325 173.984 -0.659 RESID 88 (G): CA 44.814 44.814 45.126 -0.312 RESID 88 (G): H 8.105 8.105 8.081 0.024 RESID 89 (S): N 115.747 115.747 114.058 1.689 RESID 89 (S): HA 4.582 4.582 4.623 -0.041 RESID 89 (S): C 175.066 175.066 173.503 1.563 RESID 89 (S): CA 57.256 57.256 58.199 -0.943 RESID 89 (S): CB 65.130 65.130 63.493 1.637 RESID 89 (S): H 8.476 8.476 7.858 0.618 RESID 90 (L): N 124.735 124.735 124.644 0.091 RESID 90 (L): HA 4.106 4.106 3.960 0.146 RESID 90 (L): C 179.434 179.434 177.317 2.117 RESID 90 (L): CA 58.434 58.434 57.781 0.653 RESID 90 (L): CB 41.377 41.377 41.661 -0.284 RESID 90 (L): H 8.860 8.860 8.588 0.272 RESID 91 (S): N 113.851 113.851 114.237 -0.386 RESID 91 (S): C 177.325 177.325 176.367 0.958 RESID 91 (S): CA 61.261 61.261 62.137 -0.876 RESID 91 (S): CB 62.010 62.010 62.596 -0.586 RESID 91 (S): H 8.537 8.537 8.697 -0.160 RESID 92 (T): N 120.889 120.889 118.559 2.330 RESID 92 (T): HA 3.993 3.993 4.046 -0.053 RESID 92 (T): C 176.162 176.162 176.499 -0.337 RESID 92 (T): CA 66.467 66.467 66.094 0.373 RESID 92 (T): CB 68.285 68.285 68.787 -0.502 RESID 92 (T): H 7.795 7.795 7.754 0.041 RESID 93 (K): N 120.210 120.210 121.761 -1.551 RESID 93 (K): HA 3.798 3.798 3.665 0.133 RESID 93 (K): CA 61.044 61.044 60.223 0.821 RESID 93 (K): CB 33.470 33.470 31.629 1.841 RESID 93 (K): H 8.098 8.098 8.010 0.088 RESID 94 (T): N 111.485 111.485 112.911 -1.426 RESID 94 (T): HA 3.936 3.936 4.212 -0.276 RESID 94 (T): C 177.033 177.033 176.788 0.245 RESID 94 (T): CA 66.974 66.974 65.787 1.187 RESID 94 (T): CB 68.013 68.013 68.631 -0.618 RESID 94 (T): H 8.891 8.891 8.424 0.467 RESID 95 (S): N 118.938 118.938 116.817 2.121 RESID 95 (S): HA 4.394 4.394 4.360 0.034 RESID 95 (S): C 177.828 177.828 175.954 1.874 RESID 95 (S): CA 61.990 61.990 61.303 0.687 RESID 95 (S): CB 62.580 62.580 63.166 -0.586 RESID 95 (S): H 8.118 8.118 7.707 0.411 RESID 96 (S): N 121.520 121.520 119.435 2.085 RESID 96 (S): HA 4.457 4.457 4.218 0.239 RESID 96 (S): CA 62.695 62.695 61.577 1.118 RESID 96 (S): CB 62.796 62.796 62.971 -0.174 RESID 96 (S): H 8.603 8.603 7.863 0.740 RESID 97 (I): N 122.420 122.420 122.158 0.262 RESID 97 (I): HA 3.792 3.792 3.714 0.078 RESID 97 (I): C 177.693 177.693 177.789 -0.096 RESID 97 (I): CA 66.722 66.722 65.407 1.315 RESID 97 (I): CB 38.645 38.645 37.816 0.830 RESID 97 (I): H 8.516 8.516 7.722 0.794 RESID 98 (A): N 122.031 122.031 121.450 0.581 RESID 98 (A): HA 4.063 4.063 4.179 -0.116 RESID 98 (A): C 180.740 180.740 179.538 1.202 RESID 98 (A): CA 56.158 56.158 55.322 0.836 RESID 98 (A): CB 18.347 18.347 18.094 0.253 RESID 98 (A): H 8.437 8.437 8.167 0.270 RESID 99 (S): N 115.676 115.676 115.753 -0.077 RESID 99 (S): HA 4.369 4.369 4.235 0.134 RESID 99 (S): C 177.168 177.168 176.649 0.519 RESID 99 (S): CA 61.959 61.959 62.294 -0.335 RESID 99 (S): CB 63.160 63.160 62.910 0.251 RESID 99 (S): H 8.611 8.611 7.572 1.039 RESID 100 (A): N 124.275 124.275 124.665 -0.390 RESID 100 (A): HA 4.243 4.243 3.954 0.289 RESID 100 (A): C 181.851 181.851 179.290 2.561 RESID 100 (A): CA 55.321 55.321 54.911 0.410 RESID 100 (A): CB 18.479 18.479 18.116 0.362 RESID 100 (A): H 8.973 8.973 8.372 0.601 RESID 101 (M): N 118.986 118.986 118.826 0.160 RESID 101 (M): HA 4.063 4.063 4.193 -0.130 RESID 101 (M): C 177.483 177.483 178.786 -1.303 RESID 101 (M): CA 60.999 60.999 60.211 0.788 RESID 101 (M): CB 34.583 34.583 32.965 1.618 RESID 101 (M): H 9.072 9.072 8.748 0.324 RESID 102 (S): N 116.650 116.650 114.997 1.653 RESID 102 (S): HA 4.370 4.370 4.156 0.214 RESID 102 (S): C 176.357 176.357 176.752 -0.395 RESID 102 (S): CA 63.278 63.278 62.409 0.869 RESID 102 (S): CB 62.523 62.523 63.234 -0.712 RESID 102 (S): H 8.673 8.673 8.551 0.122 RESID 103 (N): N 118.060 118.060 119.801 -1.741 RESID 103 (N): HA 4.477 4.477 4.528 -0.051 RESID 103 (N): C 176.603 176.603 177.464 -0.861 RESID 103 (N): CA 56.564 56.564 55.837 0.727 RESID 103 (N): CB 38.362 38.362 38.415 -0.053 RESID 103 (N): H 8.098 8.098 8.138 -0.040 RESID 104 (A): N 122.235 122.235 122.130 0.105 RESID 104 (A): HA 4.255 4.255 4.035 0.220 RESID 104 (A): C 181.701 181.701 179.488 2.213 RESID 104 (A): CA 54.815 54.815 55.050 -0.235 RESID 104 (A): CB 18.177 18.177 18.306 -0.129 RESID 104 (A): H 7.919 7.919 8.320 -0.401 RESID 105 (F): N 119.159 119.159 120.678 -1.519 RESID 105 (F): HA 4.401 4.401 4.626 -0.225 RESID 105 (F): C 179.224 179.224 178.000 1.224 RESID 105 (F): CA 63.744 63.744 61.753 1.991 RESID 105 (F): CB 39.417 39.417 39.774 -0.357 RESID 105 (F): H 8.615 8.615 8.707 -0.092 RESID 106 (L): N 121.765 121.765 119.615 2.150 RESID 106 (L): HA 3.741 3.741 4.170 -0.429 RESID 106 (L): C 179.074 179.074 178.925 0.149 RESID 106 (L): CA 59.086 59.086 57.715 1.371 RESID 106 (L): CB 41.265 41.265 41.826 -0.561 RESID 106 (L): H 8.259 8.259 7.941 0.318 RESID 107 (Q): N 114.755 114.755 114.761 -0.006 RESID 107 (Q): HA 4.189 4.189 4.305 -0.116 RESID 107 (Q): C 176.822 176.822 177.052 -0.230 RESID 107 (Q): CA 57.461 57.461 57.415 0.046 RESID 107 (Q): CB 29.393 29.393 28.125 1.268 RESID 107 (Q): H 8.176 8.176 7.934 0.242 RESID 108 (T): N 108.074 108.074 111.453 -3.379 RESID 108 (T): HA 4.517 4.517 4.447 0.070 RESID 108 (T): C 175.952 175.952 175.826 0.126 RESID 108 (T): CA 62.526 62.526 63.571 -1.045 RESID 108 (T): CB 70.320 70.320 69.881 0.439 RESID 108 (T): H 7.740 7.740 7.500 0.240 RESID 109 (T): N 113.029 113.029 113.280 -0.251 RESID 109 (T): HA 4.620 4.620 4.280 0.340 RESID 109 (T): C 176.162 176.162 175.673 0.489 RESID 109 (T): CA 62.255 62.255 62.464 -0.208 RESID 109 (T): CB 70.768 70.768 69.527 1.241 RESID 109 (T): H 8.869 8.869 7.947 0.922 RESID 110 (G): N 109.433 109.433 108.591 0.842 RESID 110 (G): C 172.889 172.889 174.089 -1.200 RESID 110 (G): CA 45.555 45.555 44.956 0.599 RESID 110 (G): H 8.298 8.298 8.203 0.095 RESID 111 (V): N 119.167 119.167 119.265 -0.098 RESID 111 (V): HA 4.266 4.266 4.501 -0.235 RESID 111 (V): C 174.421 174.421 174.637 -0.216 RESID 111 (V): CA 60.783 60.783 60.307 0.476 RESID 111 (V): CB 35.394 35.394 35.331 0.063 RESID 111 (V): H 7.786 7.786 7.821 -0.035 RESID 112 (V): N 124.920 124.920 121.428 3.492 RESID 112 (V): HA 3.251 3.251 4.494 -1.243 RESID 112 (V): C 174.646 174.646 174.439 0.207 RESID 112 (V): CA 64.409 64.409 60.608 3.801 RESID 112 (V): CB 32.626 32.626 34.321 -1.695 RESID 112 (V): H 8.721 8.721 8.290 0.431 RESID 113 (N): HA 4.505 4.505 4.766 -0.261 RESID 113 (N): CA 50.080 50.080 51.515 -1.435 RESID 113 (N): CB 36.910 36.910 38.072 -1.162 RESID 114 (Q): N 123.939 123.939 127.961 -4.022 RESID 114 (Q): HA 3.944 3.944 4.324 -0.380 RESID 114 (Q): C 174.811 174.811 174.826 -0.015 RESID 114 (Q): CA 59.348 59.348 59.845 -0.497 RESID 114 (Q): CB 26.505 26.505 27.012 -0.507 RESID 114 (Q): H 8.368 8.368 8.590 -0.222 RESID 115 (P): HA 4.243 4.243 4.080 0.163 RESID 115 (P): CA 66.602 66.602 66.014 0.588 RESID 115 (P): CB 31.215 31.215 31.239 -0.024 RESID 116 (F): N 117.612 117.612 116.951 0.661 RESID 116 (F): HA 4.209 4.209 4.314 -0.105 RESID 116 (F): C 176.597 176.597 177.883 -1.286 RESID 116 (F): CA 61.261 61.261 61.114 0.147 RESID 116 (F): CB 39.506 39.506 39.164 0.342 RESID 116 (F): H 7.249 7.249 8.288 -1.039 RESID 117 (I): N 119.233 119.233 119.934 -0.701 RESID 117 (I): HA 3.537 3.537 3.632 -0.095 RESID 117 (I): C 178.789 178.789 177.652 1.137 RESID 117 (I): CA 65.677 65.677 65.114 0.563 RESID 117 (I): CB 38.125 38.125 37.717 0.409 RESID 117 (I): H 7.652 7.652 7.315 0.337 RESID 118 (N): N 119.875 119.875 118.958 0.917 RESID 118 (N): HA 4.304 4.304 4.521 -0.217 RESID 118 (N): C 177.033 177.033 178.279 -1.246 RESID 118 (N): CA 55.716 55.716 55.876 -0.160 RESID 118 (N): CB 37.423 37.423 37.828 -0.405 RESID 118 (N): H 8.975 8.975 8.609 0.366 RESID 119 (E): N 121.029 121.029 120.583 0.446 RESID 119 (E): HA 4.026 4.026 4.039 -0.013 RESID 119 (E): C 178.564 178.564 178.877 -0.313 RESID 119 (E): CA 59.426 59.426 59.112 0.314 RESID 119 (E): CB 29.646 29.646 29.599 0.047 RESID 119 (E): H 8.120 8.120 7.731 0.389 RESID 120 (I): N 117.654 117.654 120.073 -2.419 RESID 120 (I): HA 3.734 3.734 3.772 -0.038 RESID 120 (I): C 178.279 178.279 177.940 0.339 RESID 120 (I): CA 62.756 62.756 64.730 -1.974 RESID 120 (I): CB 35.645 35.645 37.878 -2.233 RESID 120 (I): H 8.077 8.077 7.709 0.368 RESID 121 (T): N 112.585 112.585 114.629 -2.044 RESID 121 (T): HA 3.753 3.753 3.911 -0.158 RESID 121 (T): C 177.258 177.258 176.872 0.386 RESID 121 (T): CA 67.090 67.090 66.800 0.290 RESID 121 (T): CB 68.254 68.254 67.902 0.352 RESID 121 (T): H 8.640 8.640 8.591 0.049 RESID 122 (Q): N 123.063 123.063 120.523 2.540 RESID 122 (Q): HA 4.091 4.091 4.029 0.062 RESID 122 (Q): C 179.014 179.014 178.617 0.397 RESID 122 (Q): CA 59.192 59.192 58.550 0.642 RESID 122 (Q): CB 28.020 28.020 27.785 0.235 RESID 122 (Q): H 8.111 8.111 7.750 0.361 RESID 123 (L): N 120.494 120.494 119.758 0.736 RESID 123 (L): HA 3.841 3.841 3.760 0.081 RESID 123 (L): C 178.354 178.354 178.814 -0.460 RESID 123 (L): CA 58.005 58.005 57.368 0.637 RESID 123 (L): CB 42.580 42.580 41.743 0.837 RESID 123 (L): H 8.131 8.131 7.474 0.657 RESID 124 (V): N 118.543 118.543 121.812 -3.269 RESID 124 (V): HA 3.560 3.560 3.588 -0.028 RESID 124 (V): C 177.453 177.453 178.458 -1.005 RESID 124 (V): CA 67.297 67.297 67.041 0.256 RESID 124 (V): CB 31.526 31.526 31.483 0.043 RESID 124 (V): H 8.732 8.732 8.752 -0.020 RESID 125 (S): N 112.449 112.449 112.931 -0.482 RESID 125 (S): HA 4.044 4.044 4.235 -0.191 RESID 125 (S): C 175.937 175.937 176.153 -0.216 RESID 125 (S): CA 62.356 62.356 61.410 0.946 RESID 125 (S): CB 62.890 62.890 62.745 0.145 RESID 125 (S): H 7.863 7.863 8.104 -0.241 RESID 126 (M): N 120.797 120.797 120.983 -0.186 RESID 126 (M): HA 4.051 4.051 4.252 -0.201 RESID 126 (M): C 179.254 179.254 176.940 2.314 RESID 126 (M): CA 58.939 58.939 58.656 0.283 RESID 126 (M): CB 32.625 32.625 32.758 -0.133 RESID 126 (M): H 8.033 8.033 7.201 0.832 RESID 127 (F): N 118.244 118.244 117.661 0.583 RESID 127 (F): HA 4.398 4.398 4.328 0.070 RESID 127 (F): C 178.128 178.128 177.418 0.710 RESID 127 (F): CA 59.991 59.991 59.158 0.833 RESID 127 (F): CB 38.584 38.584 38.180 0.404 RESID 127 (F): H 8.753 8.753 8.418 0.335 RESID 128 (A): N 120.518 120.518 121.084 -0.566 RESID 128 (A): HA 4.152 4.152 4.240 -0.088 RESID 128 (A): C 178.789 178.789 179.085 -0.296 RESID 128 (A): CA 54.570 54.570 54.561 0.009 RESID 128 (A): CB 19.373 19.373 18.860 0.513 RESID 128 (A): H 8.681 8.681 8.163 0.518 RESID 129 (Q): N 115.315 115.315 117.205 -1.890 RESID 129 (Q): HA 4.197 4.197 4.050 0.147 RESID 129 (Q): C 177.258 177.258 177.067 0.191 RESID 129 (Q): CA 57.519 57.519 57.812 -0.293 RESID 129 (Q): CB 29.271 29.271 28.965 0.306 RESID 129 (Q): H 7.835 7.835 7.784 0.051 RESID 130 (A): N 121.556 121.556 119.779 1.777 RESID 130 (A): HA 4.285 4.285 4.066 0.219 RESID 130 (A): C 178.564 178.564 177.365 1.199 RESID 130 (A): CA 53.823 53.823 53.288 0.535 RESID 130 (A): CB 19.058 19.058 18.352 0.706 RESID 130 (A): H 7.758 7.758 7.687 0.071 RESID 131 (G): N 105.780 105.780 101.753 4.027 RESID 131 (G): C 173.970 173.970 175.019 -1.049 RESID 131 (G): CA 45.702 45.702 45.124 0.578 RESID 131 (G): H 8.222 8.222 7.945 0.277 RESID 132 (M): N 118.358 118.358 118.710 -0.352 RESID 132 (M): HA 4.540 4.540 3.965 0.575 RESID 132 (M): C 175.952 175.952 176.886 -0.934 RESID 132 (M): CA 55.611 55.611 58.010 -2.399 RESID 132 (M): CB 33.473 33.473 32.895 0.578 RESID 132 (M): H 7.763 7.763 8.001 -0.238 RESID 133 (N): N 119.002 119.002 118.091 0.911 RESID 133 (N): HA 4.725 4.725 4.439 0.286 RESID 133 (N): C 174.646 174.646 174.960 -0.314 RESID 133 (N): CA 53.512 53.512 54.735 -1.223 RESID 133 (N): CB 39.301 39.301 37.987 1.314 RESID 133 (N): H 8.289 8.289 7.910 0.379 RESID 134 (D): N 120.907 120.907 122.988 -2.081 RESID 134 (D): HA 4.659 4.659 4.410 0.249 RESID 134 (D): C 176.162 176.162 175.027 1.135 RESID 134 (D): CA 54.379 54.379 55.210 -0.831 RESID 134 (D): CB 41.291 41.291 40.389 0.902 RESID 134 (D): H 8.364 8.364 8.596 -0.232 RESID 135 (V): N 119.971 119.971 117.719 2.252 RESID 135 (V): HA 4.214 4.214 4.223 -0.009 RESID 135 (V): C 176.162 176.162 175.813 0.349 RESID 135 (V): CA 62.157 62.157 62.441 -0.284 RESID 135 (V): CB 32.644 32.644 32.574 0.070 RESID 135 (V): H 8.118 8.118 7.963 0.155 RESID 136 (S): N 119.918 119.918 119.062 0.856 RESID 136 (S): HA 4.462 4.462 4.606 -0.144 RESID 136 (S): C 173.325 173.325 173.932 -0.607 RESID 136 (S): CA 58.342 58.342 58.761 -0.419 RESID 136 (S): CB 64.041 64.041 61.922 2.119 RESID 136 (S): H 8.410 8.410 8.318 0.092 N HA C CA CB H RESID 4 (N): 6.513 -0.299 4.672 2.442 1.890 -0.170 RESID 6 (H): ----- 0.013 ----- 0.958 0.351 ----- RESID 7 (T): -7.217 -0.101 0.335 -0.497 1.655 -0.444 RESID 8 (T): -6.043 -0.255 -0.685 -0.578 -1.065 0.191 RESID 9 (P): ----- -0.118 ----- -1.335 -0.349 ----- RESID 10 (W): -3.721 0.211 -0.935 -1.200 2.183 -0.447 RESID 11 (T): -7.024 -0.233 -0.663 -0.499 -0.018 -0.280 RESID 12 (N): -2.935 -0.128 -1.288 1.085 0.401 -0.763 RESID 13 (P): ----- -0.054 ----- -0.066 0.418 ----- RESID 14 (G): 3.569 ----- -0.209 0.626 ----- -0.153 RESID 15 (L): 1.661 0.086 0.402 0.682 -0.058 0.426 RESID 16 (A): -1.122 -0.136 -0.551 0.716 0.767 0.191 RESID 17 (E): -0.206 -0.012 -0.930 0.196 0.761 -0.386 RESID 18 (N): -0.317 -0.048 0.803 -0.116 -0.685 0.516 RESID 19 (F): -1.898 -0.420 -0.671 0.513 0.161 0.691 RESID 20 (M): 1.226 0.338 0.298 0.175 0.897 0.203 RESID 21 (N): -1.136 0.013 0.199 -0.253 -0.281 0.149 RESID 22 (S): -0.794 -0.256 1.739 0.535 -0.326 -0.350 RESID 23 (F): 0.257 -0.058 -1.018 -0.798 -0.160 0.799 RESID 24 (M): 0.321 0.142 0.961 -0.450 -0.516 -0.061 RESID 25 (Q): 0.591 -0.054 0.956 0.022 -0.299 0.007 RESID 26 (G): -0.039 ----- -0.362 0.606 ----- 0.057 RESID 27 (L): -1.730 -0.224 -0.175 0.352 0.939 0.166 RESID 28 (S): -2.495 -0.161 -0.814 0.741 0.501 -0.759 RESID 29 (S): -1.173 0.185 -0.119 -0.998 0.501 -0.084 RESID 30 (M): 0.101 0.079 0.148 2.287 0.019 0.037 RESID 31 (P): ----- 0.188 ----- -0.606 1.613 ----- RESID 32 (G): -3.782 ----- -0.435 -0.074 ----- 0.197 RESID 33 (F): -3.649 0.230 0.731 -1.047 1.193 0.363 RESID 34 (T): -2.415 -0.109 -0.788 0.942 -0.837 0.460 RESID 35 (A): -2.041 -0.100 0.780 0.535 -0.624 0.049 RESID 36 (S): -0.914 0.125 0.064 -0.435 -0.630 0.073 RESID 37 (Q): -0.126 0.025 0.765 -0.153 0.114 0.067 RESID 38 (L): -0.966 -0.013 0.776 0.070 -0.617 0.265 RESID 39 (D): 2.215 0.216 1.116 -0.540 -0.635 -0.555 RESID 40 (D): 2.047 0.126 1.080 0.371 -0.811 0.421 RESID 41 (M): 1.346 0.142 -0.483 -1.612 -1.350 0.521 RESID 42 (S): 1.715 0.100 0.656 0.762 -0.274 -0.043 RESID 43 (T): -0.699 0.050 0.417 -0.402 -0.347 -0.011 RESID 44 (I): 1.912 0.124 0.788 1.580 1.630 -0.728 RESID 45 (A): 1.750 0.114 -0.531 0.723 0.533 0.424 RESID 46 (Q): -1.301 -0.023 0.389 1.135 0.379 -0.046 RESID 47 (S): -0.532 0.062 0.769 0.190 -0.059 0.305 RESID 48 (M): 1.616 0.126 -0.640 -0.559 -0.480 0.166 RESID 49 (V): -0.873 -0.266 -0.401 0.605 0.242 -0.115 RESID 50 (Q): 0.431 0.129 0.590 0.389 0.167 -0.278 RESID 51 (S): 2.220 0.019 -0.495 1.847 0.188 0.680 RESID 52 (I): 0.692 -0.081 1.124 -0.070 0.294 0.312 RESID 53 (Q): 1.247 -0.067 1.531 0.853 -0.439 0.286 RESID 54 (S): 2.078 -0.153 0.927 1.552 -0.699 0.472 RESID 55 (L): -2.854 0.064 2.481 -0.181 0.511 0.161 RESID 56 (A): 3.575 -0.382 3.091 1.771 -0.250 0.141 RESID 57 (A): -0.749 -0.071 0.340 0.957 -1.492 0.293 RESID 58 (Q): -2.802 -0.013 0.278 0.574 0.282 -0.668 RESID 59 (G): 0.472 ----- 0.253 0.442 ----- 0.160 RESID 60 (R): 0.806 0.086 -0.287 0.980 0.427 -0.366 RESID 61 (T): -1.305 0.579 -0.376 -0.854 -0.130 0.282 RESID 62 (S): -2.356 -0.070 0.208 1.989 -0.976 -0.064 RESID 63 (P): ----- 0.118 ----- 0.219 0.241 ----- RESID 64 (N): ----- 0.125 ----- -0.386 -0.135 ----- RESID 65 (K): -0.436 0.111 0.025 -0.702 0.490 0.050 RESID 66 (L): -0.955 -0.180 0.012 0.402 0.029 0.098 RESID 67 (Q): 1.367 0.065 0.507 0.499 -0.919 0.072 RESID 68 (A): 0.454 0.050 0.975 0.345 -0.244 0.064 RESID 69 (L): 4.030 -0.247 1.596 2.709 0.955 -0.306 RESID 70 (N): -0.390 -0.390 0.160 1.190 -1.429 0.319 RESID 71 (M): -3.362 0.022 -0.439 -0.771 -0.471 0.075 RESID 72 (R): 3.576 -0.229 0.357 0.925 0.650 0.557 RESID 73 (F): 1.468 0.361 0.788 -1.726 0.935 0.723 RESID 74 (A): -1.590 0.037 -0.161 0.263 1.944 0.646 RESID 75 (S): -0.382 -0.673 ----- 0.110 -0.718 0.509 RESID 76 (S): -0.950 0.062 ----- 0.780 -0.112 0.125 RESID 77 (M): -0.573 0.010 0.393 0.657 2.318 0.493 RESID 78 (A): -1.422 -0.131 -1.356 0.033 2.421 0.574 RESID 79 (E): -0.453 -0.164 0.444 0.590 0.230 -0.423 RESID 80 (I): -0.745 -0.010 0.815 -0.679 -0.050 -0.131 RESID 81 (A): -0.892 -0.456 -2.062 0.204 -0.571 0.068 RESID 82 (A): -4.365 0.084 -0.176 -0.650 0.399 -0.037 RESID 83 (S): -1.333 -0.076 0.032 1.950 1.344 -0.179 RESID 84 (E): -3.192 0.325 -1.356 -0.680 1.143 0.141 RESID 85 (E): 0.895 0.161 -0.259 -1.351 0.563 0.051 RESID 86 (G): 3.454 ----- 1.745 1.425 ----- 0.762 RESID 87 (G): -0.501 ----- 0.823 -0.331 ----- 0.804 RESID 88 (G): -0.933 ----- -0.659 -0.312 ----- 0.024 RESID 89 (S): 1.689 -0.041 1.563 -0.943 1.637 0.618 RESID 90 (L): 0.091 0.146 2.117 0.653 -0.284 0.272 RESID 91 (S): -0.386 ----- 0.958 -0.876 -0.586 -0.160 RESID 92 (T): 2.330 -0.053 -0.337 0.373 -0.502 0.041 RESID 93 (K): -1.551 0.133 ----- 0.821 1.841 0.088 RESID 94 (T): -1.426 -0.276 0.245 1.187 -0.618 0.467 RESID 95 (S): 2.121 0.034 1.874 0.687 -0.586 0.411 RESID 96 (S): 2.085 0.239 ----- 1.118 -0.174 0.740 RESID 97 (I): 0.262 0.078 -0.096 1.315 0.830 0.794 RESID 98 (A): 0.581 -0.116 1.202 0.836 0.253 0.270 RESID 99 (S): -0.077 0.134 0.519 -0.335 0.251 1.039 RESID 100 (A): -0.390 0.289 2.561 0.410 0.362 0.601 RESID 101 (M): 0.160 -0.130 -1.303 0.788 1.618 0.324 RESID 102 (S): 1.653 0.214 -0.395 0.869 -0.712 0.122 RESID 103 (N): -1.741 -0.051 -0.861 0.727 -0.053 -0.040 RESID 104 (A): 0.105 0.220 2.213 -0.235 -0.129 -0.401 RESID 105 (F): -1.519 -0.225 1.224 1.991 -0.357 -0.092 RESID 106 (L): 2.150 -0.429 0.149 1.371 -0.561 0.318 RESID 107 (Q): -0.006 -0.116 -0.230 0.046 1.268 0.242 RESID 108 (T): -3.379 0.070 0.126 -1.045 0.439 0.240 RESID 109 (T): -0.251 0.340 0.489 -0.208 1.241 0.922 RESID 110 (G): 0.842 ----- -1.200 0.599 ----- 0.095 RESID 111 (V): -0.098 -0.235 -0.216 0.476 0.063 -0.035 RESID 112 (V): 3.492 -1.243 0.207 3.801 -1.695 0.431 RESID 113 (N): ----- -0.261 ----- -1.435 -1.162 ----- RESID 114 (Q): -4.022 -0.380 -0.015 -0.497 -0.507 -0.222 RESID 115 (P): ----- 0.163 ----- 0.588 -0.024 ----- RESID 116 (F): 0.661 -0.105 -1.286 0.147 0.342 -1.039 RESID 117 (I): -0.701 -0.095 1.137 0.563 0.409 0.337 RESID 118 (N): 0.917 -0.217 -1.246 -0.160 -0.405 0.366 RESID 119 (E): 0.446 -0.013 -0.313 0.314 0.047 0.389 RESID 120 (I): -2.419 -0.038 0.339 -1.974 -2.233 0.368 RESID 121 (T): -2.044 -0.158 0.386 0.290 0.352 0.049 RESID 122 (Q): 2.540 0.062 0.397 0.642 0.235 0.361 RESID 123 (L): 0.736 0.081 -0.460 0.637 0.837 0.657 RESID 124 (V): -3.269 -0.028 -1.005 0.256 0.043 -0.020 RESID 125 (S): -0.482 -0.191 -0.216 0.946 0.145 -0.241 RESID 126 (M): -0.186 -0.201 2.314 0.283 -0.133 0.832 RESID 127 (F): 0.583 0.070 0.710 0.833 0.404 0.335 RESID 128 (A): -0.566 -0.088 -0.296 0.009 0.513 0.518 RESID 129 (Q): -1.890 0.147 0.191 -0.293 0.306 0.051 RESID 130 (A): 1.777 0.219 1.199 0.535 0.706 0.071 RESID 131 (G): 4.027 ----- -1.049 0.578 ----- 0.277 RESID 132 (M): -0.352 0.575 -0.934 -2.399 0.578 -0.238 RESID 133 (N): 0.911 0.286 -0.314 -1.223 1.314 0.379 RESID 134 (D): -2.081 0.249 1.135 -0.831 0.902 -0.232 RESID 135 (V): 2.252 -0.009 0.349 -0.284 0.070 0.155 RESID 136 (S): 0.856 -0.144 -0.607 -0.419 2.119 0.092 DATA CS_STAT_INFO N RMS: 2.183 ppm Count: 124 Average Difference: 0.239 +/- 2.179 ppm DATA CS_STAT_INFO HA RMS: 0.246 ppm Count: 140 Average Difference: -0.004 +/- 0.247 ppm DATA CS_STAT_INFO C RMS: 1.044 ppm Count: 120 Average Difference: -0.252 +/- 1.017 ppm DATA CS_STAT_INFO CA RMS: 0.978 ppm Count: 133 Average Difference: -0.250 +/- 0.949 ppm DATA CS_STAT_INFO CB RMS: 0.874 ppm Count: 123 Average Difference: -0.179 +/- 0.859 ppm DATA CS_STAT_INFO HN RMS: 0.404 ppm Count: 124 Average Difference: -0.148 +/- 0.377 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 3 (G): CA 45.200 45.200 44.727 0.473 RESID 4 (N): N 124.083 124.083 119.459 4.624 RESID 4 (N): HA 4.530 4.530 4.718 -0.188 RESID 4 (N): C 179.449 179.449 175.501 3.948 RESID 4 (N): CA 54.803 54.803 53.984 0.819 RESID 4 (N): CB 41.106 41.106 39.135 1.972 RESID 4 (N): H 7.981 7.981 8.086 -0.105 RESID 6 (H): HA 4.693 4.693 4.527 0.166 RESID 6 (H): CA 56.115 56.115 55.423 0.692 RESID 6 (H): CB 31.011 31.011 30.427 0.584 RESID 7 (T): N 115.238 115.238 122.449 -7.211 RESID 7 (T): HA 4.318 4.318 4.153 0.165 RESID 7 (T): C 173.970 173.970 174.090 -0.120 RESID 7 (T): CA 62.099 62.099 62.687 -0.588 RESID 7 (T): CB 69.779 69.779 68.534 1.245 RESID 7 (T): H 8.120 8.120 8.486 -0.366 RESID 8 (T): N 115.713 115.713 121.884 -6.171 RESID 8 (T): HA 4.146 4.146 4.323 -0.177 RESID 8 (T): C 172.664 172.664 173.191 -0.527 RESID 8 (T): CA 58.349 58.349 58.846 -0.497 RESID 8 (T): CB 69.219 69.219 70.751 -1.532 RESID 8 (T): H 7.977 7.977 7.724 0.253 RESID 9 (P): HA 3.939 3.939 4.204 -0.265 RESID 9 (P): CA 62.965 62.965 64.315 -1.350 RESID 9 (P): CB 30.610 30.610 31.029 -0.419 RESID 10 (W): N 111.487 111.487 114.183 -2.696 RESID 10 (W): HA 4.899 4.899 4.534 0.365 RESID 10 (W): C 175.817 175.817 176.836 -1.019 RESID 10 (W): CA 54.292 54.292 55.797 -1.505 RESID 10 (W): CB 31.219 31.219 29.079 2.140 RESID 10 (W): H 6.681 6.681 7.070 -0.389 RESID 11 (T): N 106.120 106.120 112.898 -6.778 RESID 11 (T): HA 3.905 3.905 4.080 -0.175 RESID 11 (T): C 173.970 173.970 174.949 -0.979 RESID 11 (T): CA 63.937 63.937 63.743 0.194 RESID 11 (T): CB 69.242 69.242 69.084 0.158 RESID 11 (T): H 7.189 7.189 7.403 -0.214 RESID 12 (N): N 116.403 116.403 119.704 -3.301 RESID 12 (N): HA 5.115 5.115 5.020 0.095 RESID 12 (N): C 172.889 172.889 174.573 -1.684 RESID 12 (N): CA 51.276 51.276 49.659 1.617 RESID 12 (N): CB 40.474 40.474 39.910 0.564 RESID 12 (N): H 7.282 7.282 7.786 -0.504 RESID 13 (P): HA 4.210 4.210 4.342 -0.132 RESID 13 (P): CA 65.516 65.516 65.203 0.313 RESID 13 (P): CB 32.418 32.418 32.041 0.377 RESID 14 (G): N 108.796 108.796 106.144 2.652 RESID 14 (G): C 175.952 175.952 175.927 0.025 RESID 14 (G): CA 47.073 47.073 46.788 0.285 RESID 14 (G): H 8.363 8.363 8.872 -0.509 RESID 15 (L): N 124.473 124.473 123.540 0.933 RESID 15 (L): HA 4.335 4.335 4.161 0.174 RESID 15 (L): C 178.564 178.564 178.396 0.168 RESID 15 (L): CA 57.402 57.402 57.122 0.280 RESID 15 (L): CB 41.600 41.600 41.607 -0.007 RESID 15 (L): H 7.890 7.890 7.518 0.372 RESID 16 (A): N 121.371 121.371 121.112 0.259 RESID 16 (A): HA 4.000 4.000 4.021 -0.021 RESID 16 (A): C 179.104 179.104 179.563 -0.459 RESID 16 (A): CA 56.360 56.360 55.484 0.876 RESID 16 (A): CB 19.351 19.351 18.001 1.350 RESID 16 (A): H 8.429 8.429 8.253 0.176 RESID 17 (E): N 117.199 117.199 119.545 -2.346 RESID 17 (E): HA 3.964 3.964 3.930 0.034 RESID 17 (E): C 177.993 177.993 178.887 -0.894 RESID 17 (E): CA 59.543 59.543 59.942 -0.399 RESID 17 (E): CB 29.932 29.932 29.676 0.256 RESID 17 (E): H 8.030 8.030 8.267 -0.237 RESID 18 (N): N 118.433 118.433 117.855 0.578 RESID 18 (N): HA 4.546 4.546 4.521 0.025 RESID 18 (N): C 178.347 178.347 177.815 0.532 RESID 18 (N): CA 56.226 56.226 56.356 -0.130 RESID 18 (N): CB 38.124 38.124 38.676 -0.552 RESID 18 (N): H 8.075 8.075 8.034 0.041 RESID 19 (F): N 122.078 122.078 123.948 -1.870 RESID 19 (F): HA 3.881 3.881 4.253 -0.372 RESID 19 (F): C 176.837 176.837 177.214 -0.377 RESID 19 (F): CA 62.230 62.230 62.046 0.184 RESID 19 (F): CB 39.450 39.450 39.266 0.184 RESID 19 (F): H 9.623 9.623 8.779 0.844 RESID 20 (M): N 118.264 118.264 117.086 1.178 RESID 20 (M): HA 4.424 4.424 4.131 0.293 RESID 20 (M): C 178.924 178.924 178.946 -0.022 RESID 20 (M): CA 57.480 57.480 57.325 0.155 RESID 20 (M): CB 31.929 31.929 31.135 0.794 RESID 20 (M): H 8.865 8.865 8.516 0.349 RESID 21 (N): N 118.455 118.455 119.457 -1.002 RESID 21 (N): HA 4.542 4.542 4.473 0.069 RESID 21 (N): C 178.249 178.249 177.921 0.328 RESID 21 (N): CA 56.305 56.305 56.991 -0.686 RESID 21 (N): CB 37.916 37.916 38.593 -0.677 RESID 21 (N): H 8.453 8.453 8.151 0.302 RESID 22 (S): N 116.036 116.036 116.255 -0.219 RESID 22 (S): HA 4.196 4.196 4.481 -0.285 RESID 22 (S): C 178.143 178.143 176.258 1.885 RESID 22 (S): CA 62.256 62.256 61.581 0.675 RESID 22 (S): CB 62.870 62.870 63.201 -0.331 RESID 22 (S): H 7.959 7.959 8.313 -0.354 RESID 23 (F): N 124.987 124.987 124.692 0.295 RESID 23 (F): HA 4.005 4.005 4.119 -0.114 RESID 23 (F): C 175.652 175.652 176.742 -1.090 RESID 23 (F): CA 60.525 60.525 61.014 -0.488 RESID 23 (F): CB 38.899 38.899 39.144 -0.245 RESID 23 (F): H 9.045 9.045 8.408 0.637 RESID 24 (M): N 117.260 117.260 115.891 1.369 RESID 24 (M): HA 4.040 4.040 3.982 0.058 RESID 24 (M): C 179.797 179.797 177.793 2.004 RESID 24 (M): CA 56.047 56.047 55.421 0.626 RESID 24 (M): CB 30.308 30.308 31.371 -1.063 RESID 24 (M): H 8.302 8.302 8.114 0.188 RESID 25 (Q): N 120.167 120.167 118.583 1.584 RESID 25 (Q): HA 3.985 3.985 4.169 -0.184 RESID 25 (Q): C 179.870 179.870 178.054 1.816 RESID 25 (Q): CA 59.136 59.136 58.428 0.708 RESID 25 (Q): CB 28.234 28.234 28.659 -0.425 RESID 25 (Q): H 8.038 8.038 7.354 0.684 RESID 26 (G): N 107.636 107.636 107.506 0.130 RESID 26 (G): C 176.387 176.387 175.798 0.589 RESID 26 (G): CA 46.911 46.911 45.745 1.166 RESID 26 (G): H 8.095 8.095 7.584 0.511 RESID 27 (L): N 122.877 122.877 123.688 -0.811 RESID 27 (L): HA 3.783 3.783 3.963 -0.180 RESID 27 (L): C 178.564 178.564 178.530 0.034 RESID 27 (L): CA 57.262 57.262 57.279 -0.016 RESID 27 (L): CB 42.076 42.076 41.028 1.048 RESID 27 (L): H 8.369 8.369 8.344 0.025 RESID 28 (S): N 109.474 109.474 112.246 -2.772 RESID 28 (S): HA 4.138 4.138 4.268 -0.130 RESID 28 (S): C 174.421 174.421 175.357 -0.936 RESID 28 (S): CA 61.153 61.153 60.411 0.742 RESID 28 (S): CB 63.320 63.320 62.964 0.356 RESID 28 (S): H 7.527 7.527 7.768 -0.241 RESID 29 (S): N 114.550 114.550 115.574 -1.024 RESID 29 (S): HA 4.734 4.734 4.574 0.160 RESID 29 (S): C 173.970 173.970 174.023 -0.053 RESID 29 (S): CA 57.927 57.927 58.581 -0.654 RESID 29 (S): CB 64.500 64.500 64.040 0.460 RESID 29 (S): H 7.449 7.449 7.762 -0.313 RESID 30 (M): N 122.420 122.420 122.881 -0.461 RESID 30 (M): HA 4.952 4.952 4.866 0.086 RESID 30 (M): C 174.195 174.195 174.212 -0.017 RESID 30 (M): CA 53.638 53.638 51.415 2.223 RESID 30 (M): CB 32.305 32.305 31.855 0.450 RESID 30 (M): H 7.674 7.674 7.627 0.047 RESID 31 (P): HA 4.669 4.669 4.439 0.230 RESID 31 (P): CA 62.880 62.880 63.408 -0.528 RESID 31 (P): CB 32.742 32.742 31.969 0.773 RESID 32 (G): N 106.222 106.222 110.078 -3.856 RESID 32 (G): C 172.454 172.454 173.144 -0.690 RESID 32 (G): CA 45.608 45.608 45.123 0.485 RESID 32 (G): H 8.415 8.415 8.476 -0.061 RESID 33 (F): N 116.404 116.404 119.904 -3.500 RESID 33 (F): HA 5.167 5.167 5.056 0.111 RESID 33 (F): C 176.387 176.387 175.621 0.766 RESID 33 (F): CA 56.750 56.750 57.467 -0.717 RESID 33 (F): CB 42.080 42.080 41.204 0.876 RESID 33 (F): H 7.871 7.871 7.491 0.380 RESID 34 (T): N 113.684 113.684 117.494 -3.810 RESID 34 (T): HA 4.545 4.545 4.534 0.011 RESID 34 (T): C 175.066 175.066 175.890 -0.824 RESID 34 (T): CA 60.339 60.339 59.982 0.357 RESID 34 (T): CB 70.381 70.381 71.159 -0.778 RESID 34 (T): H 8.899 8.899 8.599 0.300 RESID 35 (A): N 122.927 122.927 127.760 -4.833 RESID 35 (A): HA 4.092 4.092 4.101 -0.009 RESID 35 (A): C 180.755 180.755 179.556 1.199 RESID 35 (A): CA 55.827 55.827 55.110 0.717 RESID 35 (A): CB 18.098 18.098 18.791 -0.693 RESID 35 (A): H 8.864 8.864 8.831 0.033 RESID 36 (S): N 112.708 112.708 114.704 -1.996 RESID 36 (S): HA 4.276 4.276 4.098 0.178 RESID 36 (S): C 177.033 177.033 176.398 0.635 RESID 36 (S): CA 61.403 61.403 61.499 -0.096 RESID 36 (S): CB 62.371 62.371 62.801 -0.430 RESID 36 (S): H 8.389 8.389 7.990 0.399 RESID 37 (Q): N 121.595 121.595 121.328 0.267 RESID 37 (Q): HA 4.272 4.272 4.174 0.098 RESID 37 (Q): C 179.149 179.149 178.523 0.626 RESID 37 (Q): CA 58.638 58.638 59.104 -0.466 RESID 37 (Q): CB 29.123 29.123 28.202 0.921 RESID 37 (Q): H 7.621 7.621 8.447 -0.826 RESID 38 (L): N 119.852 119.852 121.801 -1.949 RESID 38 (L): HA 3.838 3.838 3.900 -0.062 RESID 38 (L): C 179.675 179.675 178.500 1.175 RESID 38 (L): CA 57.929 57.929 58.639 -0.710 RESID 38 (L): CB 40.918 40.918 41.802 -0.884 RESID 38 (L): H 8.341 8.341 8.868 -0.527 RESID 39 (D): N 122.065 122.065 118.877 3.188 RESID 39 (D): HA 4.439 4.439 4.318 0.121 RESID 39 (D): C 179.224 179.224 178.720 0.504 RESID 39 (D): CA 57.710 57.710 57.599 0.111 RESID 39 (D): CB 40.245 40.245 40.587 -0.343 RESID 39 (D): H 7.955 7.955 8.260 -0.305 RESID 40 (D): N 121.957 121.957 120.523 1.434 RESID 40 (D): HA 4.483 4.483 4.381 0.102 RESID 40 (D): C 179.600 179.600 178.531 1.069 RESID 40 (D): CA 57.745 57.745 57.507 0.238 RESID 40 (D): CB 40.190 40.190 40.792 -0.602 RESID 40 (D): H 8.022 8.022 8.296 -0.274 RESID 41 (M): N 121.160 121.160 119.850 1.310 RESID 41 (M): HA 4.204 4.204 4.114 0.090 RESID 41 (M): C 177.693 177.693 178.195 -0.502 RESID 41 (M): CA 57.634 57.634 59.075 -1.441 RESID 41 (M): CB 31.422 31.422 32.786 -1.364 RESID 41 (M): H 8.668 8.668 8.363 0.305 RESID 42 (S): N 116.421 116.421 114.648 1.773 RESID 42 (S): HA 4.304 4.304 4.198 0.106 RESID 42 (S): C 177.483 177.483 176.702 0.781 RESID 42 (S): CA 62.075 62.075 62.049 0.026 RESID 42 (S): CB 62.765 62.765 63.103 -0.338 RESID 42 (S): H 8.375 8.375 8.543 -0.168 RESID 43 (T): N 118.797 118.797 118.671 0.126 RESID 43 (T): HA 4.042 4.042 4.092 -0.050 RESID 43 (T): C 177.258 177.258 176.637 0.621 RESID 43 (T): CA 66.584 66.584 66.990 -0.406 RESID 43 (T): CB 68.490 68.490 68.564 -0.075 RESID 43 (T): H 7.928 7.928 8.107 -0.179 RESID 44 (I): N 122.960 122.960 121.003 1.957 RESID 44 (I): HA 3.930 3.930 3.819 0.111 RESID 44 (I): C 178.564 178.564 177.726 0.838 RESID 44 (I): CA 64.483 64.483 62.754 1.730 RESID 44 (I): CB 38.015 38.015 36.328 1.688 RESID 44 (I): H 7.863 7.863 8.460 -0.597 RESID 45 (A): N 124.792 124.792 123.226 1.566 RESID 45 (A): HA 4.122 4.122 4.062 0.060 RESID 45 (A): C 179.404 179.404 179.864 -0.460 RESID 45 (A): CA 56.009 56.009 55.346 0.663 RESID 45 (A): CB 18.908 18.908 18.430 0.478 RESID 45 (A): H 8.853 8.853 8.432 0.421 RESID 46 (Q): N 116.307 116.307 117.229 -0.922 RESID 46 (Q): HA 4.068 4.068 4.070 -0.002 RESID 46 (Q): C 179.014 179.014 178.588 0.426 RESID 46 (Q): CA 58.903 58.903 57.613 1.290 RESID 46 (Q): CB 28.250 28.250 27.753 0.497 RESID 46 (Q): H 8.238 8.238 8.259 -0.021 RESID 47 (S): N 115.959 115.959 116.429 -0.470 RESID 47 (S): HA 4.261 4.261 4.192 0.069 RESID 47 (S): C 177.483 177.483 176.738 0.745 RESID 47 (S): CA 61.526 61.526 61.491 0.035 RESID 47 (S): CB 62.842 62.842 62.936 -0.094 RESID 47 (S): H 8.223 8.223 7.996 0.227 RESID 48 (M): N 121.963 121.963 120.434 1.529 RESID 48 (M): HA 4.110 4.110 4.005 0.105 RESID 48 (M): C 177.798 177.798 178.439 -0.641 RESID 48 (M): CA 57.531 57.531 57.837 -0.306 RESID 48 (M): CB 31.169 31.169 31.640 -0.470 RESID 48 (M): H 8.245 8.245 8.090 0.155 RESID 49 (V): N 119.045 119.045 120.325 -1.280 RESID 49 (V): HA 3.300 3.300 3.544 -0.244 RESID 49 (V): C 177.910 177.910 178.397 -0.487 RESID 49 (V): CA 67.811 67.811 67.299 0.511 RESID 49 (V): CB 31.370 31.370 31.168 0.202 RESID 49 (V): H 7.809 7.809 8.135 -0.326 RESID 50 (Q): N 118.357 118.357 117.505 0.852 RESID 50 (Q): HA 4.091 4.091 3.937 0.154 RESID 50 (Q): C 179.449 179.449 178.514 0.935 RESID 50 (Q): CA 59.056 59.056 58.440 0.616 RESID 50 (Q): CB 28.020 28.020 27.914 0.106 RESID 50 (Q): H 8.225 8.225 8.653 -0.428 RESID 51 (S): N 117.253 117.253 115.856 1.397 RESID 51 (S): HA 4.235 4.235 4.228 0.007 RESID 51 (S): C 176.374 176.374 176.910 -0.536 RESID 51 (S): CA 62.752 62.752 61.082 1.670 RESID 51 (S): CB 62.963 62.963 62.728 0.235 RESID 51 (S): H 8.328 8.328 7.947 0.381 RESID 52 (I): N 123.114 123.114 122.348 0.766 RESID 52 (I): HA 3.599 3.599 3.676 -0.077 RESID 52 (I): C 178.684 178.684 177.583 1.101 RESID 52 (I): CA 64.736 64.736 64.685 0.051 RESID 52 (I): CB 37.838 37.838 37.525 0.313 RESID 52 (I): H 8.147 8.147 8.036 0.111 RESID 53 (Q): N 120.011 120.011 119.523 0.488 RESID 53 (Q): HA 3.946 3.946 3.992 -0.046 RESID 53 (Q): C 179.014 179.014 178.217 0.797 RESID 53 (Q): CA 59.501 59.501 58.795 0.706 RESID 53 (Q): CB 27.901 27.901 28.360 -0.459 RESID 53 (Q): H 8.583 8.583 8.417 0.166 RESID 54 (S): N 115.479 115.479 113.809 1.670 RESID 54 (S): HA 4.302 4.302 4.411 -0.109 RESID 54 (S): C 176.822 176.822 176.231 0.591 RESID 54 (S): CA 61.492 61.492 60.374 1.118 RESID 54 (S): CB 62.880 62.880 63.812 -0.932 RESID 54 (S): H 8.271 8.271 7.726 0.545 RESID 55 (L): N 121.519 121.519 124.285 -2.766 RESID 55 (L): HA 4.068 4.068 3.991 0.077 RESID 55 (L): C 179.434 179.434 177.400 2.034 RESID 55 (L): CA 57.793 57.793 57.842 -0.049 RESID 55 (L): CB 42.245 42.245 41.811 0.434 RESID 55 (L): H 7.974 7.974 8.001 -0.027 RESID 56 (A): N 121.040 121.040 118.237 2.803 RESID 56 (A): HA 4.228 4.228 4.277 -0.049 RESID 56 (A): C 180.530 180.530 177.930 2.600 RESID 56 (A): CA 54.331 54.331 53.695 0.636 RESID 56 (A): CB 18.075 18.075 18.286 -0.211 RESID 56 (A): H 8.032 8.032 8.219 -0.187 RESID 57 (A): N 121.325 121.325 120.326 0.999 RESID 57 (A): HA 4.219 4.219 4.378 -0.159 RESID 57 (A): C 179.344 179.344 179.027 0.317 RESID 57 (A): CA 54.446 54.446 53.553 0.893 RESID 57 (A): CB 18.470 18.470 19.747 -1.277 RESID 57 (A): H 8.030 8.030 7.550 0.480 RESID 58 (Q): N 114.257 114.257 117.246 -2.989 RESID 58 (Q): HA 4.356 4.356 4.287 0.069 RESID 58 (Q): C 176.612 176.612 177.138 -0.526 RESID 58 (Q): CA 55.957 55.957 56.367 -0.410 RESID 58 (Q): CB 29.767 29.767 29.627 0.140 RESID 58 (Q): H 7.751 7.751 8.090 -0.339 RESID 59 (G): N 108.304 108.304 107.631 0.673 RESID 59 (G): C 174.856 174.856 174.551 0.305 RESID 59 (G): CA 46.197 46.197 45.042 1.155 RESID 59 (G): H 7.910 7.910 8.300 -0.390 RESID 60 (R): N 118.258 118.258 122.593 -4.335 RESID 60 (R): HA 4.553 4.553 4.366 0.187 RESID 60 (R): C 175.847 175.847 175.340 0.507 RESID 60 (R): CA 55.658 55.658 55.373 0.285 RESID 60 (R): CB 31.714 31.714 29.213 2.501 RESID 60 (R): H 8.108 8.108 7.791 0.317 RESID 61 (T): N 115.924 115.924 114.196 1.728 RESID 61 (T): HA 4.785 4.785 4.707 0.078 RESID 61 (T): C 173.654 173.654 173.155 0.499 RESID 61 (T): CA 63.140 63.140 60.209 2.931 RESID 61 (T): CB 68.602 68.602 70.968 -2.366 RESID 61 (T): H 7.970 7.970 7.813 0.157 RESID 62 (S): N 119.666 119.666 115.646 4.020 RESID 62 (S): HA 4.902 4.902 4.740 0.162 RESID 62 (S): C 173.207 173.207 172.674 0.533 RESID 62 (S): CA 56.193 56.193 55.730 0.463 RESID 62 (S): CB 63.781 63.781 64.696 -0.915 RESID 62 (S): H 7.788 7.788 8.414 -0.626 RESID 63 (P): HA 4.313 4.313 4.319 -0.006 RESID 63 (P): CA 65.746 65.746 65.902 -0.156 RESID 63 (P): CB 32.147 32.147 32.116 0.031 RESID 64 (N): HA 4.550 4.550 4.536 0.014 RESID 64 (N): CA 56.202 56.202 56.427 -0.225 RESID 64 (N): CB 38.000 38.000 38.406 -0.406 RESID 65 (K): N 120.530 120.530 121.537 -1.007 RESID 65 (K): HA 4.197 4.197 4.143 0.054 RESID 65 (K): C 178.999 178.999 178.350 0.649 RESID 65 (K): CA 58.250 58.250 59.007 -0.757 RESID 65 (K): CB 32.498 32.498 32.143 0.355 RESID 65 (K): H 7.770 7.770 7.556 0.214 RESID 66 (L): N 118.804 118.804 120.747 -1.943 RESID 66 (L): HA 4.070 4.070 4.267 -0.197 RESID 66 (L): C 178.928 178.928 179.151 -0.223 RESID 66 (L): CA 57.928 57.928 57.892 0.035 RESID 66 (L): CB 41.329 41.329 40.914 0.415 RESID 66 (L): H 7.932 7.932 8.769 -0.837 RESID 67 (Q): N 119.307 119.307 119.778 -0.471 RESID 67 (Q): HA 4.224 4.224 4.085 0.139 RESID 67 (Q): C 178.789 178.789 178.152 0.637 RESID 67 (Q): CA 58.862 58.862 59.291 -0.429 RESID 67 (Q): CB 28.052 28.052 28.728 -0.676 RESID 67 (Q): H 8.160 8.160 7.971 0.189 RESID 68 (A): N 122.124 122.124 122.474 -0.350 RESID 68 (A): HA 4.190 4.190 4.125 0.065 RESID 68 (A): C 180.320 180.320 179.645 0.675 RESID 68 (A): CA 55.282 55.282 55.111 0.171 RESID 68 (A): CB 18.251 18.251 18.421 -0.170 RESID 68 (A): H 7.844 7.844 8.079 -0.234 RESID 69 (L): N 119.481 119.481 118.312 1.169 RESID 69 (L): HA 3.912 3.912 3.873 0.039 RESID 69 (L): C 178.864 178.864 179.064 -0.200 RESID 69 (L): CA 57.904 57.904 57.688 0.216 RESID 69 (L): CB 41.052 41.052 41.069 -0.018 RESID 69 (L): H 7.819 7.819 8.415 -0.596 RESID 70 (N): N 119.633 119.633 119.171 0.462 RESID 70 (N): HA 4.553 4.553 4.829 -0.276 RESID 70 (N): C 177.483 177.483 177.802 -0.319 RESID 70 (N): CA 57.125 57.125 56.614 0.511 RESID 70 (N): CB 38.392 38.392 38.512 -0.120 RESID 70 (N): H 8.265 8.265 8.040 0.225 RESID 71 (M): N 118.024 118.024 119.353 -1.329 RESID 71 (M): HA 4.201 4.201 4.259 -0.058 RESID 71 (M): C 178.279 178.279 178.841 -0.562 RESID 71 (M): CA 59.445 59.445 59.442 0.003 RESID 71 (M): CB 32.313 32.313 32.633 -0.320 RESID 71 (M): H 8.098 8.098 8.028 0.070 RESID 72 (R): N 121.985 121.985 120.562 1.423 RESID 72 (R): HA 3.981 3.981 4.042 -0.061 RESID 72 (R): C 179.059 179.059 178.607 0.452 RESID 72 (R): CA 59.058 59.058 59.572 -0.514 RESID 72 (R): CB 30.120 30.120 30.165 -0.045 RESID 72 (R): H 8.292 8.292 8.522 -0.230 RESID 73 (F): N 122.085 122.085 120.409 1.676 RESID 73 (F): HA 4.529 4.529 4.168 0.361 RESID 73 (F): C 177.258 177.258 176.743 0.515 RESID 73 (F): CA 59.248 59.248 60.650 -1.401 RESID 73 (F): CB 39.527 39.527 38.874 0.653 RESID 73 (F): H 8.703 8.703 8.513 0.190 RESID 74 (A): N 119.273 119.273 121.255 -1.982 RESID 74 (A): HA 3.764 3.764 3.738 0.026 RESID 74 (A): C 179.374 179.374 179.496 -0.122 RESID 74 (A): CA 55.324 55.324 55.226 0.098 RESID 74 (A): CB 20.509 20.509 18.532 1.977 RESID 74 (A): H 8.598 8.598 8.309 0.289 RESID 75 (S): N 113.611 113.611 114.191 -0.580 RESID 75 (S): HA 3.636 3.636 4.255 -0.619 RESID 75 (S): CA 61.936 61.936 61.715 0.221 RESID 75 (S): CB 61.869 61.869 62.430 -0.561 RESID 75 (S): H 8.780 8.780 8.528 0.252 RESID 76 (S): N 119.013 119.013 119.929 -0.916 RESID 76 (S): HA 4.310 4.310 4.454 -0.144 RESID 76 (S): CA 62.536 62.536 61.699 0.837 RESID 76 (S): CB 62.943 62.943 63.050 -0.106 RESID 76 (S): H 8.210 8.210 8.326 -0.116 RESID 77 (M): N 120.105 120.105 120.911 -0.806 RESID 77 (M): HA 4.027 4.027 4.024 0.003 RESID 77 (M): C 178.354 178.354 177.910 0.444 RESID 77 (M): CA 59.954 59.954 59.224 0.730 RESID 77 (M): CB 34.616 34.616 32.376 2.240 RESID 77 (M): H 8.005 8.005 7.685 0.320 RESID 78 (A): N 121.530 121.530 122.793 -1.263 RESID 78 (A): HA 3.933 3.933 4.050 -0.117 RESID 78 (A): C 178.354 178.354 179.661 -1.307 RESID 78 (A): CA 55.427 55.427 55.343 0.084 RESID 78 (A): CB 20.344 20.344 18.001 2.343 RESID 78 (A): H 8.550 8.550 8.416 0.134 RESID 79 (E): N 117.137 117.137 117.764 -0.627 RESID 79 (E): HA 3.919 3.919 4.065 -0.146 RESID 79 (E): C 178.894 178.894 177.807 1.087 RESID 79 (E): CA 59.445 59.445 58.917 0.527 RESID 79 (E): CB 29.895 29.895 29.785 0.110 RESID 79 (E): H 7.737 7.737 7.831 -0.094 RESID 80 (I): N 118.063 118.063 117.944 0.119 RESID 80 (I): HA 3.932 3.932 4.048 -0.116 RESID 80 (I): C 179.014 179.014 177.985 1.029 RESID 80 (I): CA 63.727 63.727 63.373 0.354 RESID 80 (I): CB 38.208 38.208 38.163 0.045 RESID 80 (I): H 7.239 7.239 7.147 0.092 RESID 81 (A): N 121.494 121.494 122.508 -1.014 RESID 81 (A): HA 3.961 3.961 4.361 -0.400 RESID 81 (A): C 177.258 177.258 178.346 -1.088 RESID 81 (A): CA 54.668 54.668 54.300 0.368 RESID 81 (A): CB 17.887 17.887 18.434 -0.547 RESID 81 (A): H 8.495 8.495 8.584 -0.089 RESID 82 (A): N 116.416 116.416 118.664 -2.248 RESID 82 (A): HA 4.316 4.316 4.253 0.063 RESID 82 (A): C 177.693 177.693 177.909 -0.216 RESID 82 (A): CA 52.630 52.630 53.179 -0.549 RESID 82 (A): CB 19.224 19.224 18.737 0.487 RESID 82 (A): H 8.034 8.034 7.743 0.291 RESID 83 (S): N 112.672 112.672 114.277 -1.605 RESID 83 (S): HA 4.299 4.299 4.447 -0.148 RESID 83 (S): C 174.856 174.856 174.940 -0.084 RESID 83 (S): CA 59.329 59.329 57.082 2.247 RESID 83 (S): CB 63.943 63.943 62.071 1.872 RESID 83 (S): H 7.437 7.437 7.627 -0.190 RESID 84 (E): N 122.890 122.890 127.294 -4.404 RESID 84 (E): HA 4.420 4.420 4.099 0.321 RESID 84 (E): C 176.597 176.597 177.678 -1.081 RESID 84 (E): CA 56.586 56.586 57.890 -1.304 RESID 84 (E): CB 30.648 30.648 29.491 1.157 RESID 84 (E): H 8.245 8.245 8.059 0.186 RESID 85 (E): N 122.062 122.062 121.082 0.980 RESID 85 (E): HA 4.285 4.285 4.120 0.165 RESID 85 (E): C 177.258 177.258 177.165 0.093 RESID 85 (E): CA 57.128 57.128 57.826 -0.698 RESID 85 (E): CB 30.121 30.121 29.709 0.412 RESID 85 (E): H 8.477 8.477 8.234 0.243 RESID 86 (G): N 110.431 110.431 106.712 3.719 RESID 86 (G): C 174.856 174.856 174.459 0.397 RESID 86 (G): CA 45.654 45.654 44.286 1.368 RESID 86 (G): H 8.563 8.563 7.568 0.995 RESID 87 (G): N 108.508 108.508 112.933 -4.425 RESID 87 (G): C 174.436 174.436 174.220 0.216 RESID 87 (G): CA 45.396 45.396 44.740 0.656 RESID 87 (G): H 8.274 8.274 8.013 0.261 RESID 88 (G): N 107.821 107.821 108.833 -1.012 RESID 88 (G): C 173.325 173.325 172.877 0.448 RESID 88 (G): CA 44.814 44.814 44.445 0.369 RESID 88 (G): H 8.105 8.105 7.627 0.478 RESID 89 (S): N 115.747 115.747 114.073 1.674 RESID 89 (S): HA 4.582 4.582 3.987 0.595 RESID 89 (S): C 175.066 175.066 174.443 0.623 RESID 89 (S): CA 57.256 57.256 58.149 -0.893 RESID 89 (S): CB 65.130 65.130 63.385 1.745 RESID 89 (S): H 8.476 8.476 8.279 0.197 RESID 90 (L): N 124.735 124.735 128.929 -4.194 RESID 90 (L): HA 4.106 4.106 4.332 -0.226 RESID 90 (L): C 179.434 179.434 177.599 1.835 RESID 90 (L): CA 58.434 58.434 57.175 1.259 RESID 90 (L): CB 41.377 41.377 42.432 -1.055 RESID 90 (L): H 8.860 8.860 8.425 0.434 RESID 91 (S): N 113.851 113.851 113.582 0.269 RESID 91 (S): C 177.325 177.325 176.242 1.083 RESID 91 (S): CA 61.261 61.261 61.334 -0.073 RESID 91 (S): CB 62.010 62.010 62.804 -0.794 RESID 91 (S): H 8.537 8.537 8.394 0.143 RESID 92 (T): N 120.889 120.889 116.886 4.003 RESID 92 (T): HA 3.993 3.993 4.184 -0.191 RESID 92 (T): C 176.162 176.162 175.859 0.303 RESID 92 (T): CA 66.467 66.467 65.525 0.942 RESID 92 (T): CB 68.285 68.285 68.830 -0.545 RESID 92 (T): H 7.795 7.795 7.640 0.155 RESID 93 (K): N 120.210 120.210 121.825 -1.615 RESID 93 (K): HA 3.798 3.798 3.906 -0.108 RESID 93 (K): CA 61.044 61.044 60.042 1.002 RESID 93 (K): CB 33.470 33.470 31.988 1.482 RESID 93 (K): H 8.098 8.098 7.482 0.616 RESID 94 (T): N 111.485 111.485 113.255 -1.770 RESID 94 (T): HA 3.936 3.936 4.101 -0.165 RESID 94 (T): C 177.033 177.033 176.921 0.112 RESID 94 (T): CA 66.974 66.974 66.396 0.578 RESID 94 (T): CB 68.013 68.013 68.297 -0.284 RESID 94 (T): H 8.891 8.891 7.881 1.010 RESID 95 (S): N 118.938 118.938 117.568 1.370 RESID 95 (S): HA 4.394 4.394 4.319 0.075 RESID 95 (S): C 177.828 177.828 176.757 1.071 RESID 95 (S): CA 61.990 61.990 61.291 0.699 RESID 95 (S): CB 62.580 62.580 62.330 0.250 RESID 95 (S): H 8.118 8.118 8.140 -0.022 RESID 96 (S): N 121.520 121.520 119.323 2.197 RESID 96 (S): HA 4.457 4.457 4.281 0.176 RESID 96 (S): CA 62.695 62.695 61.645 1.050 RESID 96 (S): CB 62.796 62.796 63.154 -0.358 RESID 96 (S): H 8.603 8.603 7.573 1.030 RESID 97 (I): N 122.420 122.420 121.808 0.612 RESID 97 (I): HA 3.792 3.792 3.784 0.008 RESID 97 (I): C 177.693 177.693 177.948 -0.255 RESID 97 (I): CA 66.722 66.722 65.513 1.209 RESID 97 (I): CB 38.645 38.645 37.987 0.658 RESID 97 (I): H 8.516 8.516 8.002 0.514 RESID 98 (A): N 122.031 122.031 122.136 -0.105 RESID 98 (A): HA 4.063 4.063 4.126 -0.063 RESID 98 (A): C 180.740 180.740 179.626 1.114 RESID 98 (A): CA 56.158 56.158 55.407 0.751 RESID 98 (A): CB 18.347 18.347 18.486 -0.139 RESID 98 (A): H 8.437 8.437 7.832 0.605 RESID 99 (S): N 115.676 115.676 114.853 0.823 RESID 99 (S): HA 4.369 4.369 4.198 0.171 RESID 99 (S): C 177.168 177.168 176.706 0.462 RESID 99 (S): CA 61.959 61.959 61.723 0.236 RESID 99 (S): CB 63.160 63.160 63.055 0.105 RESID 99 (S): H 8.611 8.611 7.984 0.627 RESID 100 (A): N 124.275 124.275 125.101 -0.826 RESID 100 (A): HA 4.243 4.243 3.957 0.286 RESID 100 (A): C 181.851 181.851 179.403 2.448 RESID 100 (A): CA 55.321 55.321 54.870 0.451 RESID 100 (A): CB 18.479 18.479 18.059 0.420 RESID 100 (A): H 8.973 8.973 7.707 1.266 RESID 101 (M): N 118.986 118.986 118.773 0.213 RESID 101 (M): HA 4.063 4.063 4.228 -0.165 RESID 101 (M): C 177.483 177.483 178.036 -0.553 RESID 101 (M): CA 60.999 60.999 59.631 1.368 RESID 101 (M): CB 34.583 34.583 32.907 1.676 RESID 101 (M): H 9.072 9.072 8.596 0.476 RESID 102 (S): N 116.650 116.650 115.140 1.510 RESID 102 (S): HA 4.370 4.370 4.225 0.145 RESID 102 (S): C 176.357 176.357 177.160 -0.803 RESID 102 (S): CA 63.278 63.278 61.823 1.455 RESID 102 (S): CB 62.523 62.523 62.833 -0.310 RESID 102 (S): H 8.673 8.673 8.454 0.219 RESID 103 (N): N 118.060 118.060 119.999 -1.939 RESID 103 (N): HA 4.477 4.477 4.554 -0.077 RESID 103 (N): C 176.603 176.603 177.394 -0.791 RESID 103 (N): CA 56.564 56.564 55.687 0.877 RESID 103 (N): CB 38.362 38.362 38.416 -0.054 RESID 103 (N): H 8.098 8.098 8.053 0.045 RESID 104 (A): N 122.235 122.235 122.563 -0.328 RESID 104 (A): HA 4.255 4.255 4.004 0.251 RESID 104 (A): C 181.701 181.701 179.848 1.853 RESID 104 (A): CA 54.815 54.815 54.921 -0.106 RESID 104 (A): CB 18.177 18.177 18.273 -0.096 RESID 104 (A): H 7.919 7.919 8.009 -0.090 RESID 105 (F): N 119.159 119.159 120.378 -1.219 RESID 105 (F): HA 4.401 4.401 4.611 -0.210 RESID 105 (F): C 179.224 179.224 177.480 1.744 RESID 105 (F): CA 63.744 63.744 60.779 2.965 RESID 105 (F): CB 39.417 39.417 39.870 -0.453 RESID 105 (F): H 8.615 8.615 8.468 0.147 RESID 106 (L): N 121.765 121.765 119.322 2.443 RESID 106 (L): HA 3.741 3.741 4.097 -0.356 RESID 106 (L): C 179.074 179.074 178.055 1.019 RESID 106 (L): CA 59.086 59.086 57.801 1.285 RESID 106 (L): CB 41.265 41.265 41.750 -0.485 RESID 106 (L): H 8.259 8.259 7.870 0.389 RESID 107 (Q): N 114.755 114.755 116.058 -1.303 RESID 107 (Q): HA 4.189 4.189 4.342 -0.153 RESID 107 (Q): C 176.822 176.822 177.282 -0.460 RESID 107 (Q): CA 57.461 57.461 57.340 0.121 RESID 107 (Q): CB 29.393 29.393 28.578 0.815 RESID 107 (Q): H 8.176 8.176 7.944 0.232 RESID 108 (T): N 108.074 108.074 111.030 -2.956 RESID 108 (T): HA 4.517 4.517 4.361 0.156 RESID 108 (T): C 175.952 175.952 175.713 0.239 RESID 108 (T): CA 62.526 62.526 63.950 -1.424 RESID 108 (T): CB 70.320 70.320 69.793 0.527 RESID 108 (T): H 7.740 7.740 7.552 0.188 RESID 109 (T): N 113.029 113.029 110.993 2.036 RESID 109 (T): HA 4.620 4.620 4.391 0.229 RESID 109 (T): C 176.162 176.162 175.997 0.165 RESID 109 (T): CA 62.255 62.255 61.911 0.344 RESID 109 (T): CB 70.768 70.768 70.805 -0.037 RESID 109 (T): H 8.869 8.869 7.814 1.055 RESID 110 (G): N 109.433 109.433 110.842 -1.409 RESID 110 (G): C 172.889 172.889 173.873 -0.984 RESID 110 (G): CA 45.555 45.555 45.046 0.509 RESID 110 (G): H 8.298 8.298 7.751 0.547 RESID 111 (V): N 119.167 119.167 119.804 -0.637 RESID 111 (V): HA 4.266 4.266 4.503 -0.237 RESID 111 (V): C 174.421 174.421 174.814 -0.393 RESID 111 (V): CA 60.783 60.783 60.127 0.656 RESID 111 (V): CB 35.394 35.394 35.294 0.100 RESID 111 (V): H 7.786 7.786 7.797 -0.011 RESID 112 (V): N 124.920 124.920 120.891 4.029 RESID 112 (V): HA 3.251 3.251 4.476 -1.225 RESID 112 (V): C 174.646 174.646 175.084 -0.438 RESID 112 (V): CA 64.409 64.409 60.852 3.557 RESID 112 (V): CB 32.626 32.626 33.224 -0.598 RESID 112 (V): H 8.721 8.721 8.286 0.435 RESID 113 (N): HA 4.505 4.505 4.625 -0.120 RESID 113 (N): CA 50.080 50.080 52.719 -2.639 RESID 113 (N): CB 36.910 36.910 38.564 -1.654 RESID 114 (Q): N 123.939 123.939 127.846 -3.907 RESID 114 (Q): HA 3.944 3.944 4.263 -0.319 RESID 114 (Q): C 174.811 174.811 175.336 -0.525 RESID 114 (Q): CA 59.348 59.348 60.080 -0.732 RESID 114 (Q): CB 26.505 26.505 27.268 -0.763 RESID 114 (Q): H 8.368 8.368 8.543 -0.175 RESID 115 (P): HA 4.243 4.243 4.164 0.079 RESID 115 (P): CA 66.602 66.602 65.753 0.849 RESID 115 (P): CB 31.215 31.215 31.275 -0.060 RESID 116 (F): N 117.612 117.612 116.143 1.469 RESID 116 (F): HA 4.209 4.209 4.439 -0.230 RESID 116 (F): C 176.597 176.597 178.173 -1.576 RESID 116 (F): CA 61.261 61.261 61.491 -0.230 RESID 116 (F): CB 39.506 39.506 38.653 0.853 RESID 116 (F): H 7.249 7.249 8.409 -1.160 RESID 117 (I): N 119.233 119.233 121.268 -2.035 RESID 117 (I): HA 3.537 3.537 3.727 -0.190 RESID 117 (I): C 178.789 178.789 178.289 0.500 RESID 117 (I): CA 65.677 65.677 64.986 0.691 RESID 117 (I): CB 38.125 38.125 37.422 0.703 RESID 117 (I): H 7.652 7.652 7.693 -0.041 RESID 118 (N): N 119.875 119.875 119.240 0.635 RESID 118 (N): HA 4.304 4.304 4.452 -0.148 RESID 118 (N): C 177.033 177.033 177.972 -0.939 RESID 118 (N): CA 55.716 55.716 56.341 -0.625 RESID 118 (N): CB 37.423 37.423 37.785 -0.361 RESID 118 (N): H 8.975 8.975 8.286 0.689 RESID 119 (E): N 121.029 121.029 120.582 0.447 RESID 119 (E): HA 4.026 4.026 4.033 -0.007 RESID 119 (E): C 178.564 178.564 179.106 -0.542 RESID 119 (E): CA 59.426 59.426 59.168 0.258 RESID 119 (E): CB 29.646 29.646 29.738 -0.092 RESID 119 (E): H 8.120 8.120 7.609 0.511 RESID 120 (I): N 117.654 117.654 119.594 -1.940 RESID 120 (I): HA 3.734 3.734 3.859 -0.125 RESID 120 (I): C 178.279 178.279 178.277 0.002 RESID 120 (I): CA 62.756 62.756 65.436 -2.680 RESID 120 (I): CB 35.645 35.645 38.104 -2.459 RESID 120 (I): H 8.077 8.077 8.637 -0.560 RESID 121 (T): N 112.585 112.585 113.998 -1.413 RESID 121 (T): HA 3.753 3.753 3.907 -0.154 RESID 121 (T): C 177.258 177.258 176.820 0.438 RESID 121 (T): CA 67.090 67.090 66.308 0.781 RESID 121 (T): CB 68.254 68.254 68.499 -0.245 RESID 121 (T): H 8.640 8.640 8.147 0.493 RESID 122 (Q): N 123.063 123.063 120.800 2.263 RESID 122 (Q): HA 4.091 4.091 4.084 0.007 RESID 122 (Q): C 179.014 179.014 178.749 0.265 RESID 122 (Q): CA 59.192 59.192 58.246 0.946 RESID 122 (Q): CB 28.020 28.020 28.044 -0.024 RESID 122 (Q): H 8.111 8.111 7.666 0.445 RESID 123 (L): N 120.494 120.494 119.378 1.116 RESID 123 (L): HA 3.841 3.841 3.887 -0.046 RESID 123 (L): C 178.354 178.354 179.062 -0.708 RESID 123 (L): CA 58.005 58.005 57.358 0.647 RESID 123 (L): CB 42.580 42.580 41.615 0.965 RESID 123 (L): H 8.131 8.131 7.583 0.548 RESID 124 (V): N 118.543 118.543 121.516 -2.973 RESID 124 (V): HA 3.560 3.560 3.738 -0.178 RESID 124 (V): C 177.453 177.453 178.599 -1.146 RESID 124 (V): CA 67.297 67.297 66.863 0.434 RESID 124 (V): CB 31.526 31.526 31.398 0.128 RESID 124 (V): H 8.732 8.732 8.544 0.188 RESID 125 (S): N 112.449 112.449 113.964 -1.515 RESID 125 (S): HA 4.044 4.044 4.212 -0.168 RESID 125 (S): C 175.937 175.937 175.910 0.027 RESID 125 (S): CA 62.356 62.356 61.363 0.993 RESID 125 (S): CB 62.890 62.890 63.005 -0.115 RESID 125 (S): H 7.863 7.863 8.071 -0.208 RESID 126 (M): N 120.797 120.797 119.831 0.966 RESID 126 (M): HA 4.051 4.051 4.263 -0.212 RESID 126 (M): C 179.254 179.254 178.277 0.977 RESID 126 (M): CA 58.939 58.939 58.656 0.283 RESID 126 (M): CB 32.625 32.625 32.926 -0.301 RESID 126 (M): H 8.033 8.033 7.315 0.718 RESID 127 (F): N 118.244 118.244 118.128 0.116 RESID 127 (F): HA 4.398 4.398 4.339 0.059 RESID 127 (F): C 178.128 178.128 178.046 0.082 RESID 127 (F): CA 59.991 59.991 59.864 0.127 RESID 127 (F): CB 38.584 38.584 37.788 0.796 RESID 127 (F): H 8.753 8.753 8.626 0.127 RESID 128 (A): N 120.518 120.518 123.065 -2.547 RESID 128 (A): HA 4.152 4.152 4.339 -0.187 RESID 128 (A): C 178.789 178.789 179.466 -0.677 RESID 128 (A): CA 54.570 54.570 54.749 -0.179 RESID 128 (A): CB 19.373 19.373 18.261 1.112 RESID 128 (A): H 8.681 8.681 7.902 0.779 RESID 129 (Q): N 115.315 115.315 116.504 -1.189 RESID 129 (Q): HA 4.197 4.197 4.232 -0.035 RESID 129 (Q): C 177.258 177.258 176.292 0.966 RESID 129 (Q): CA 57.519 57.519 57.047 0.472 RESID 129 (Q): CB 29.271 29.271 28.610 0.661 RESID 129 (Q): H 7.835 7.835 7.875 -0.040 RESID 130 (A): N 121.556 121.556 120.636 0.920 RESID 130 (A): HA 4.285 4.285 4.710 -0.425 RESID 130 (A): C 178.564 178.564 177.906 0.658 RESID 130 (A): CA 53.823 53.823 52.331 1.492 RESID 130 (A): CB 19.058 19.058 19.891 -0.833 RESID 130 (A): H 7.758 7.758 7.714 0.044 RESID 131 (G): N 105.780 105.780 106.521 -0.741 RESID 131 (G): C 173.970 173.970 175.329 -1.359 RESID 131 (G): CA 45.702 45.702 45.282 0.420 RESID 131 (G): H 8.222 8.222 7.812 0.410 RESID 132 (M): N 118.358 118.358 117.979 0.379 RESID 132 (M): HA 4.540 4.540 4.297 0.243 RESID 132 (M): C 175.952 175.952 176.489 -0.537 RESID 132 (M): CA 55.611 55.611 57.397 -1.786 RESID 132 (M): CB 33.473 33.473 33.180 0.293 RESID 132 (M): H 7.763 7.763 7.394 0.369 RESID 133 (N): N 119.002 119.002 116.883 2.119 RESID 133 (N): HA 4.725 4.725 4.914 -0.189 RESID 133 (N): C 174.646 174.646 173.972 0.674 RESID 133 (N): CA 53.512 53.512 52.243 1.269 RESID 133 (N): CB 39.301 39.301 41.235 -1.934 RESID 133 (N): H 8.289 8.289 7.676 0.613 RESID 134 (D): N 120.907 120.907 122.483 -1.576 RESID 134 (D): HA 4.659 4.659 4.613 0.046 RESID 134 (D): C 176.162 176.162 175.367 0.795 RESID 134 (D): CA 54.379 54.379 55.213 -0.834 RESID 134 (D): CB 41.291 41.291 40.093 1.198 RESID 134 (D): H 8.364 8.364 8.694 -0.330 RESID 135 (V): N 119.971 119.971 123.309 -3.338 RESID 135 (V): HA 4.214 4.214 4.206 0.008 RESID 135 (V): C 176.162 176.162 175.480 0.682 RESID 135 (V): CA 62.157 62.157 62.877 -0.720 RESID 135 (V): CB 32.644 32.644 32.852 -0.208 RESID 135 (V): H 8.118 8.118 8.016 0.102 RESID 136 (S): N 119.918 119.918 117.610 2.308 RESID 136 (S): HA 4.462 4.462 4.571 -0.109 RESID 136 (S): C 173.325 173.325 174.883 -1.558 RESID 136 (S): CA 58.342 58.342 58.367 -0.025 RESID 136 (S): CB 64.041 64.041 63.124 0.917 RESID 136 (S): H 8.410 8.410 8.274 0.136 N HA C CA CB H RESID 4 (N): 4.624 -0.188 3.948 0.819 1.972 -0.105 RESID 6 (H): ----- 0.166 ----- 0.692 0.584 ----- RESID 7 (T): -7.211 0.165 -0.120 -0.588 1.245 -0.366 RESID 8 (T): -6.171 -0.177 -0.527 -0.497 -1.532 0.253 RESID 9 (P): ----- -0.265 ----- -1.350 -0.419 ----- RESID 10 (W): -2.696 0.365 -1.019 -1.505 2.140 -0.389 RESID 11 (T): -6.778 -0.175 -0.979 0.194 0.158 -0.214 RESID 12 (N): -3.301 0.095 -1.684 1.617 0.564 -0.504 RESID 13 (P): ----- -0.132 ----- 0.313 0.377 ----- RESID 14 (G): 2.652 ----- 0.025 0.285 ----- -0.509 RESID 15 (L): 0.933 0.174 0.168 0.280 -0.007 0.372 RESID 16 (A): 0.259 -0.021 -0.459 0.876 1.350 0.176 RESID 17 (E): -2.346 0.034 -0.894 -0.399 0.256 -0.237 RESID 18 (N): 0.578 0.025 0.532 -0.130 -0.552 0.041 RESID 19 (F): -1.870 -0.372 -0.377 0.184 0.184 0.844 RESID 20 (M): 1.178 0.293 -0.022 0.155 0.794 0.349 RESID 21 (N): -1.002 0.069 0.328 -0.686 -0.677 0.302 RESID 22 (S): -0.219 -0.285 1.885 0.675 -0.331 -0.354 RESID 23 (F): 0.295 -0.114 -1.090 -0.488 -0.245 0.637 RESID 24 (M): 1.369 0.058 2.004 0.626 -1.063 0.188 RESID 25 (Q): 1.584 -0.184 1.816 0.708 -0.425 0.684 RESID 26 (G): 0.130 ----- 0.589 1.166 ----- 0.511 RESID 27 (L): -0.811 -0.180 0.034 -0.016 1.048 0.025 RESID 28 (S): -2.772 -0.130 -0.936 0.742 0.356 -0.241 RESID 29 (S): -1.024 0.160 -0.053 -0.654 0.460 -0.313 RESID 30 (M): -0.461 0.086 -0.017 2.223 0.450 0.047 RESID 31 (P): ----- 0.230 ----- -0.528 0.773 ----- RESID 32 (G): -3.856 ----- -0.690 0.485 ----- -0.061 RESID 33 (F): -3.500 0.111 0.766 -0.717 0.876 0.380 RESID 34 (T): -3.810 0.011 -0.824 0.357 -0.778 0.300 RESID 35 (A): -4.833 -0.009 1.199 0.717 -0.693 0.033 RESID 36 (S): -1.996 0.178 0.635 -0.096 -0.430 0.399 RESID 37 (Q): 0.267 0.098 0.626 -0.466 0.921 -0.826 RESID 38 (L): -1.949 -0.062 1.175 -0.710 -0.884 -0.527 RESID 39 (D): 3.188 0.121 0.504 0.111 -0.343 -0.305 RESID 40 (D): 1.434 0.102 1.069 0.238 -0.602 -0.274 RESID 41 (M): 1.310 0.090 -0.502 -1.441 -1.364 0.305 RESID 42 (S): 1.773 0.106 0.781 0.026 -0.338 -0.168 RESID 43 (T): 0.126 -0.050 0.621 -0.406 -0.075 -0.179 RESID 44 (I): 1.957 0.111 0.838 1.730 1.688 -0.597 RESID 45 (A): 1.566 0.060 -0.460 0.663 0.478 0.421 RESID 46 (Q): -0.922 -0.002 0.426 1.290 0.497 -0.021 RESID 47 (S): -0.470 0.069 0.745 0.035 -0.094 0.227 RESID 48 (M): 1.529 0.105 -0.641 -0.306 -0.470 0.155 RESID 49 (V): -1.280 -0.244 -0.487 0.511 0.202 -0.326 RESID 50 (Q): 0.852 0.154 0.935 0.616 0.106 -0.428 RESID 51 (S): 1.397 0.007 -0.536 1.670 0.235 0.381 RESID 52 (I): 0.766 -0.077 1.101 0.051 0.313 0.111 RESID 53 (Q): 0.488 -0.046 0.797 0.706 -0.459 0.166 RESID 54 (S): 1.670 -0.109 0.591 1.118 -0.932 0.545 RESID 55 (L): -2.766 0.077 2.034 -0.049 0.434 -0.027 RESID 56 (A): 2.803 -0.049 2.600 0.636 -0.211 -0.187 RESID 57 (A): 0.999 -0.159 0.317 0.893 -1.277 0.480 RESID 58 (Q): -2.989 0.069 -0.526 -0.410 0.140 -0.339 RESID 59 (G): 0.673 ----- 0.305 1.155 ----- -0.390 RESID 60 (R): -4.335 0.187 0.507 0.285 2.501 0.317 RESID 61 (T): 1.728 0.078 0.499 2.931 -2.366 0.157 RESID 62 (S): 4.020 0.162 0.533 0.463 -0.915 -0.626 RESID 63 (P): ----- -0.006 ----- -0.156 0.031 ----- RESID 64 (N): ----- 0.014 ----- -0.225 -0.406 ----- RESID 65 (K): -1.007 0.054 0.649 -0.757 0.355 0.214 RESID 66 (L): -1.943 -0.197 -0.223 0.035 0.415 -0.837 RESID 67 (Q): -0.471 0.139 0.637 -0.429 -0.676 0.189 RESID 68 (A): -0.350 0.065 0.675 0.171 -0.170 -0.234 RESID 69 (L): 1.169 0.039 -0.200 0.216 -0.018 -0.596 RESID 70 (N): 0.462 -0.276 -0.319 0.511 -0.120 0.225 RESID 71 (M): -1.329 -0.058 -0.562 0.003 -0.320 0.070 RESID 72 (R): 1.423 -0.061 0.452 -0.514 -0.045 -0.230 RESID 73 (F): 1.676 0.361 0.515 -1.401 0.653 0.190 RESID 74 (A): -1.982 0.026 -0.122 0.098 1.977 0.289 RESID 75 (S): -0.580 -0.619 ----- 0.221 -0.561 0.252 RESID 76 (S): -0.916 -0.144 ----- 0.837 -0.106 -0.116 RESID 77 (M): -0.806 0.003 0.444 0.730 2.240 0.320 RESID 78 (A): -1.263 -0.117 -1.307 0.084 2.343 0.134 RESID 79 (E): -0.627 -0.146 1.087 0.527 0.110 -0.094 RESID 80 (I): 0.119 -0.116 1.029 0.354 0.045 0.092 RESID 81 (A): -1.014 -0.400 -1.088 0.368 -0.547 -0.089 RESID 82 (A): -2.248 0.063 -0.216 -0.549 0.487 0.291 RESID 83 (S): -1.605 -0.148 -0.084 2.247 1.872 -0.190 RESID 84 (E): -4.404 0.321 -1.081 -1.304 1.157 0.186 RESID 85 (E): 0.980 0.165 0.093 -0.698 0.412 0.243 RESID 86 (G): 3.719 ----- 0.397 1.368 ----- 0.995 RESID 87 (G): -4.425 ----- 0.216 0.656 ----- 0.261 RESID 88 (G): -1.012 ----- 0.448 0.369 ----- 0.478 RESID 89 (S): 1.674 0.595 0.623 -0.893 1.745 0.197 RESID 90 (L): -4.194 -0.226 1.835 1.259 -1.055 0.434 RESID 91 (S): 0.269 ----- 1.083 -0.073 -0.794 0.143 RESID 92 (T): 4.003 -0.191 0.303 0.942 -0.545 0.155 RESID 93 (K): -1.615 -0.108 ----- 1.002 1.482 0.616 RESID 94 (T): -1.770 -0.165 0.112 0.578 -0.284 1.010 RESID 95 (S): 1.370 0.075 1.071 0.699 0.250 -0.022 RESID 96 (S): 2.197 0.176 ----- 1.050 -0.358 1.030 RESID 97 (I): 0.612 0.008 -0.255 1.209 0.658 0.514 RESID 98 (A): -0.105 -0.063 1.114 0.751 -0.139 0.605 RESID 99 (S): 0.823 0.171 0.462 0.236 0.105 0.627 RESID 100 (A): -0.826 0.286 2.448 0.451 0.420 1.266 RESID 101 (M): 0.213 -0.165 -0.553 1.368 1.676 0.476 RESID 102 (S): 1.510 0.145 -0.803 1.455 -0.310 0.219 RESID 103 (N): -1.939 -0.077 -0.791 0.877 -0.054 0.045 RESID 104 (A): -0.328 0.251 1.853 -0.106 -0.096 -0.090 RESID 105 (F): -1.219 -0.210 1.744 2.965 -0.453 0.147 RESID 106 (L): 2.443 -0.356 1.019 1.285 -0.485 0.389 RESID 107 (Q): -1.303 -0.153 -0.460 0.121 0.815 0.232 RESID 108 (T): -2.956 0.156 0.239 -1.424 0.527 0.188 RESID 109 (T): 2.036 0.229 0.165 0.344 -0.037 1.055 RESID 110 (G): -1.409 ----- -0.984 0.509 ----- 0.547 RESID 111 (V): -0.637 -0.237 -0.393 0.656 0.100 -0.011 RESID 112 (V): 4.029 -1.225 -0.438 3.557 -0.598 0.435 RESID 113 (N): ----- -0.120 ----- -2.639 -1.654 ----- RESID 114 (Q): -3.907 -0.319 -0.525 -0.732 -0.763 -0.175 RESID 115 (P): ----- 0.079 ----- 0.849 -0.060 ----- RESID 116 (F): 1.469 -0.230 -1.576 -0.230 0.853 -1.160 RESID 117 (I): -2.035 -0.190 0.500 0.691 0.703 -0.041 RESID 118 (N): 0.635 -0.148 -0.939 -0.625 -0.361 0.689 RESID 119 (E): 0.447 -0.007 -0.542 0.258 -0.092 0.511 RESID 120 (I): -1.940 -0.125 0.002 -2.680 -2.459 -0.560 RESID 121 (T): -1.413 -0.154 0.438 0.781 -0.245 0.493 RESID 122 (Q): 2.263 0.007 0.265 0.946 -0.024 0.445 RESID 123 (L): 1.116 -0.046 -0.708 0.647 0.965 0.548 RESID 124 (V): -2.973 -0.178 -1.146 0.434 0.128 0.188 RESID 125 (S): -1.515 -0.168 0.027 0.993 -0.115 -0.208 RESID 126 (M): 0.966 -0.212 0.977 0.283 -0.301 0.718 RESID 127 (F): 0.116 0.059 0.082 0.127 0.796 0.127 RESID 128 (A): -2.547 -0.187 -0.677 -0.179 1.112 0.779 RESID 129 (Q): -1.189 -0.035 0.966 0.472 0.661 -0.040 RESID 130 (A): 0.920 -0.425 0.658 1.492 -0.833 0.044 RESID 131 (G): -0.741 ----- -1.359 0.420 ----- 0.410 RESID 132 (M): 0.379 0.243 -0.537 -1.786 0.293 0.369 RESID 133 (N): 2.119 -0.189 0.674 1.269 -1.934 0.613 RESID 134 (D): -1.576 0.046 0.795 -0.834 1.198 -0.330 RESID 135 (V): -3.338 0.008 0.682 -0.720 -0.208 0.102 RESID 136 (S): 2.308 -0.109 -1.558 -0.025 0.917 0.136 DATA CS_STAT_INFO N RMS: 2.276 ppm Count: 124 Average Difference: 0.413 +/- 2.247 ppm DATA CS_STAT_INFO HA RMS: 0.230 ppm Count: 140 Average Difference: 0.007 +/- 0.231 ppm DATA CS_STAT_INFO C RMS: 0.958 ppm Count: 120 Average Difference: -0.212 +/- 0.938 ppm DATA CS_STAT_INFO CA RMS: 0.984 ppm Count: 133 Average Difference: -0.286 +/- 0.945 ppm DATA CS_STAT_INFO CB RMS: 0.909 ppm Count: 123 Average Difference: -0.113 +/- 0.905 ppm DATA CS_STAT_INFO HN RMS: 0.435 ppm Count: 124 Average Difference: -0.131 +/- 0.417 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 3 (G): CA 45.200 45.200 45.029 0.172 RESID 4 (N): N 124.083 124.083 123.643 0.440 RESID 4 (N): HA 4.530 4.530 4.701 -0.171 RESID 4 (N): C 179.449 179.449 175.039 4.410 RESID 4 (N): CA 54.803 54.803 54.205 0.598 RESID 4 (N): CB 41.106 41.106 39.248 1.858 RESID 4 (N): H 7.981 7.981 8.270 -0.289 RESID 6 (H): HA 4.693 4.693 4.462 0.231 RESID 6 (H): CA 56.115 56.115 56.250 -0.135 RESID 6 (H): CB 31.011 31.011 30.206 0.805 RESID 7 (T): N 115.238 115.238 119.554 -4.316 RESID 7 (T): HA 4.318 4.318 4.041 0.277 RESID 7 (T): C 173.970 173.970 173.650 0.320 RESID 7 (T): CA 62.099 62.099 62.439 -0.340 RESID 7 (T): CB 69.779 69.779 69.478 0.301 RESID 7 (T): H 8.120 8.120 8.246 -0.126 RESID 8 (T): N 115.713 115.713 122.379 -6.666 RESID 8 (T): HA 4.146 4.146 3.884 0.262 RESID 8 (T): C 172.664 172.664 173.744 -1.080 RESID 8 (T): CA 58.349 58.349 58.240 0.109 RESID 8 (T): CB 69.219 69.219 69.743 -0.523 RESID 8 (T): H 7.977 7.977 7.880 0.097 RESID 9 (P): HA 3.939 3.939 3.989 -0.050 RESID 9 (P): CA 62.965 62.965 64.422 -1.458 RESID 9 (P): CB 30.610 30.610 30.790 -0.180 RESID 10 (W): N 111.487 111.487 115.107 -3.620 RESID 10 (W): HA 4.899 4.899 4.507 0.392 RESID 10 (W): C 175.817 175.817 176.646 -0.829 RESID 10 (W): CA 54.292 54.292 55.659 -1.367 RESID 10 (W): CB 31.219 31.219 28.547 2.672 RESID 10 (W): H 6.681 6.681 7.116 -0.435 RESID 11 (T): N 106.120 106.120 113.652 -7.532 RESID 11 (T): HA 3.905 3.905 4.073 -0.168 RESID 11 (T): C 173.970 173.970 175.218 -1.248 RESID 11 (T): CA 63.937 63.937 63.850 0.087 RESID 11 (T): CB 69.242 69.242 69.009 0.233 RESID 11 (T): H 7.189 7.189 7.475 -0.286 RESID 12 (N): N 116.403 116.403 119.814 -3.411 RESID 12 (N): HA 5.115 5.115 5.125 -0.010 RESID 12 (N): C 172.889 172.889 174.354 -1.465 RESID 12 (N): CA 51.276 51.276 50.855 0.421 RESID 12 (N): CB 40.474 40.474 38.148 2.326 RESID 12 (N): H 7.282 7.282 8.064 -0.782 RESID 13 (P): HA 4.210 4.210 4.233 -0.023 RESID 13 (P): CA 65.516 65.516 66.459 -0.943 RESID 13 (P): CB 32.418 32.418 31.864 0.553 RESID 14 (G): N 108.796 108.796 106.062 2.734 RESID 14 (G): C 175.952 175.952 176.605 -0.653 RESID 14 (G): CA 47.073 47.073 46.929 0.144 RESID 14 (G): H 8.363 8.363 8.584 -0.221 RESID 15 (L): N 124.473 124.473 123.745 0.728 RESID 15 (L): HA 4.335 4.335 4.176 0.159 RESID 15 (L): C 178.564 178.564 178.622 -0.058 RESID 15 (L): CA 57.402 57.402 57.423 -0.021 RESID 15 (L): CB 41.600 41.600 41.262 0.338 RESID 15 (L): H 7.890 7.890 7.163 0.727 RESID 16 (A): N 121.371 121.371 121.774 -0.403 RESID 16 (A): HA 4.000 4.000 4.061 -0.061 RESID 16 (A): C 179.104 179.104 179.834 -0.730 RESID 16 (A): CA 56.360 56.360 55.221 1.139 RESID 16 (A): CB 19.351 19.351 18.309 1.042 RESID 16 (A): H 8.429 8.429 8.349 0.080 RESID 17 (E): N 117.199 117.199 118.725 -1.526 RESID 17 (E): HA 3.964 3.964 3.948 0.016 RESID 17 (E): C 177.993 177.993 178.872 -0.879 RESID 17 (E): CA 59.543 59.543 59.754 -0.211 RESID 17 (E): CB 29.932 29.932 29.758 0.174 RESID 17 (E): H 8.030 8.030 8.485 -0.455 RESID 18 (N): N 118.433 118.433 118.178 0.255 RESID 18 (N): HA 4.546 4.546 4.525 0.021 RESID 18 (N): C 178.347 178.347 177.659 0.688 RESID 18 (N): CA 56.226 56.226 55.779 0.447 RESID 18 (N): CB 38.124 38.124 38.244 -0.120 RESID 18 (N): H 8.075 8.075 7.878 0.197 RESID 19 (F): N 122.078 122.078 123.678 -1.600 RESID 19 (F): HA 3.881 3.881 4.115 -0.234 RESID 19 (F): C 176.837 176.837 177.223 -0.386 RESID 19 (F): CA 62.230 62.230 62.123 0.107 RESID 19 (F): CB 39.450 39.450 39.020 0.430 RESID 19 (F): H 9.623 9.623 8.640 0.983 RESID 20 (M): N 118.264 118.264 117.417 0.847 RESID 20 (M): HA 4.424 4.424 3.983 0.441 RESID 20 (M): C 178.924 178.924 178.335 0.589 RESID 20 (M): CA 57.480 57.480 58.179 -0.699 RESID 20 (M): CB 31.929 31.929 31.679 0.250 RESID 20 (M): H 8.865 8.865 8.540 0.325 RESID 21 (N): N 118.455 118.455 118.620 -0.165 RESID 21 (N): HA 4.542 4.542 4.418 0.124 RESID 21 (N): C 178.249 178.249 177.831 0.418 RESID 21 (N): CA 56.305 56.305 56.501 -0.196 RESID 21 (N): CB 37.916 37.916 38.184 -0.268 RESID 21 (N): H 8.453 8.453 8.104 0.349 RESID 22 (S): N 116.036 116.036 116.076 -0.040 RESID 22 (S): HA 4.196 4.196 4.196 -0.000 RESID 22 (S): C 178.143 178.143 176.503 1.640 RESID 22 (S): CA 62.256 62.256 61.552 0.704 RESID 22 (S): CB 62.870 62.870 63.166 -0.296 RESID 22 (S): H 7.959 7.959 8.286 -0.327 RESID 23 (F): N 124.987 124.987 124.634 0.353 RESID 23 (F): HA 4.005 4.005 4.041 -0.036 RESID 23 (F): C 175.652 175.652 177.083 -1.431 RESID 23 (F): CA 60.525 60.525 61.378 -0.853 RESID 23 (F): CB 38.899 38.899 39.139 -0.240 RESID 23 (F): H 9.045 9.045 8.264 0.781 RESID 24 (M): N 117.260 117.260 116.178 1.082 RESID 24 (M): HA 4.040 4.040 4.002 0.038 RESID 24 (M): C 179.797 179.797 178.728 1.069 RESID 24 (M): CA 56.047 56.047 56.312 -0.265 RESID 24 (M): CB 30.308 30.308 30.877 -0.568 RESID 24 (M): H 8.302 8.302 8.248 0.054 RESID 25 (Q): N 120.167 120.167 118.119 2.048 RESID 25 (Q): HA 3.985 3.985 4.085 -0.100 RESID 25 (Q): C 179.870 179.870 178.521 1.349 RESID 25 (Q): CA 59.136 59.136 58.383 0.753 RESID 25 (Q): CB 28.234 28.234 28.314 -0.080 RESID 25 (Q): H 8.038 8.038 7.816 0.222 RESID 26 (G): N 107.636 107.636 106.233 1.403 RESID 26 (G): C 176.387 176.387 175.634 0.753 RESID 26 (G): CA 46.911 46.911 45.372 1.539 RESID 26 (G): H 8.095 8.095 7.665 0.430 RESID 27 (L): N 122.877 122.877 124.032 -1.155 RESID 27 (L): HA 3.783 3.783 4.011 -0.228 RESID 27 (L): C 178.564 178.564 178.544 0.020 RESID 27 (L): CA 57.262 57.262 57.089 0.173 RESID 27 (L): CB 42.076 42.076 42.036 0.040 RESID 27 (L): H 8.369 8.369 7.895 0.474 RESID 28 (S): N 109.474 109.474 112.569 -3.095 RESID 28 (S): HA 4.138 4.138 4.296 -0.158 RESID 28 (S): C 174.421 174.421 175.563 -1.142 RESID 28 (S): CA 61.153 61.153 60.446 0.707 RESID 28 (S): CB 63.320 63.320 63.164 0.156 RESID 28 (S): H 7.527 7.527 7.856 -0.329 RESID 29 (S): N 114.550 114.550 116.222 -1.672 RESID 29 (S): HA 4.734 4.734 4.540 0.194 RESID 29 (S): C 173.970 173.970 174.107 -0.137 RESID 29 (S): CA 57.927 57.927 58.859 -0.932 RESID 29 (S): CB 64.500 64.500 63.925 0.575 RESID 29 (S): H 7.449 7.449 7.644 -0.195 RESID 30 (M): N 122.420 122.420 122.844 -0.424 RESID 30 (M): HA 4.952 4.952 4.788 0.164 RESID 30 (M): C 174.195 174.195 174.194 0.001 RESID 30 (M): CA 53.638 53.638 53.246 0.392 RESID 30 (M): CB 32.305 32.305 32.734 -0.429 RESID 30 (M): H 7.674 7.674 7.683 -0.009 RESID 31 (P): HA 4.669 4.669 4.496 0.173 RESID 31 (P): CA 62.880 62.880 62.984 -0.104 RESID 31 (P): CB 32.742 32.742 32.061 0.681 RESID 32 (G): N 106.222 106.222 110.175 -3.953 RESID 32 (G): C 172.454 172.454 173.696 -1.242 RESID 32 (G): CA 45.608 45.608 45.177 0.431 RESID 32 (G): H 8.415 8.415 8.476 -0.061 RESID 33 (F): N 116.404 116.404 121.690 -5.286 RESID 33 (F): HA 5.167 5.167 4.806 0.361 RESID 33 (F): C 176.387 176.387 175.784 0.603 RESID 33 (F): CA 56.750 56.750 58.151 -1.401 RESID 33 (F): CB 42.080 42.080 40.120 1.960 RESID 33 (F): H 7.871 7.871 8.014 -0.143 RESID 34 (T): N 113.684 113.684 116.168 -2.484 RESID 34 (T): HA 4.545 4.545 4.568 -0.023 RESID 34 (T): C 175.066 175.066 175.897 -0.831 RESID 34 (T): CA 60.339 60.339 59.589 0.750 RESID 34 (T): CB 70.381 70.381 70.890 -0.509 RESID 34 (T): H 8.899 8.899 8.202 0.697 RESID 35 (A): N 122.927 122.927 125.959 -3.032 RESID 35 (A): HA 4.092 4.092 4.079 0.013 RESID 35 (A): C 180.755 180.755 179.508 1.247 RESID 35 (A): CA 55.827 55.827 55.094 0.733 RESID 35 (A): CB 18.098 18.098 18.706 -0.608 RESID 35 (A): H 8.864 8.864 8.778 0.086 RESID 36 (S): N 112.708 112.708 113.760 -1.052 RESID 36 (S): HA 4.276 4.276 4.126 0.150 RESID 36 (S): C 177.033 177.033 176.859 0.174 RESID 36 (S): CA 61.403 61.403 61.828 -0.425 RESID 36 (S): CB 62.371 62.371 62.797 -0.427 RESID 36 (S): H 8.389 8.389 8.010 0.379 RESID 37 (Q): N 121.595 121.595 120.805 0.790 RESID 37 (Q): HA 4.272 4.272 4.222 0.050 RESID 37 (Q): C 179.149 179.149 178.610 0.539 RESID 37 (Q): CA 58.638 58.638 57.787 0.851 RESID 37 (Q): CB 29.123 29.123 28.242 0.881 RESID 37 (Q): H 7.621 7.621 7.688 -0.067 RESID 38 (L): N 119.852 119.852 121.319 -1.467 RESID 38 (L): HA 3.838 3.838 3.931 -0.093 RESID 38 (L): C 179.675 179.675 179.007 0.668 RESID 38 (L): CA 57.929 57.929 58.648 -0.719 RESID 38 (L): CB 40.918 40.918 41.476 -0.558 RESID 38 (L): H 8.341 8.341 8.075 0.266 RESID 39 (D): N 122.065 122.065 119.708 2.357 RESID 39 (D): HA 4.439 4.439 4.302 0.137 RESID 39 (D): C 179.224 179.224 178.430 0.794 RESID 39 (D): CA 57.710 57.710 57.970 -0.260 RESID 39 (D): CB 40.245 40.245 40.761 -0.517 RESID 39 (D): H 7.955 7.955 8.086 -0.131 RESID 40 (D): N 121.957 121.957 120.314 1.643 RESID 40 (D): HA 4.483 4.483 4.381 0.102 RESID 40 (D): C 179.600 179.600 178.492 1.108 RESID 40 (D): CA 57.745 57.745 58.110 -0.365 RESID 40 (D): CB 40.190 40.190 40.957 -0.767 RESID 40 (D): H 8.022 8.022 7.878 0.144 RESID 41 (M): N 121.160 121.160 119.542 1.618 RESID 41 (M): HA 4.204 4.204 4.049 0.155 RESID 41 (M): C 177.693 177.693 177.885 -0.192 RESID 41 (M): CA 57.634 57.634 58.956 -1.322 RESID 41 (M): CB 31.422 31.422 32.754 -1.332 RESID 41 (M): H 8.668 8.668 8.303 0.365 RESID 42 (S): N 116.421 116.421 114.749 1.672 RESID 42 (S): HA 4.304 4.304 4.122 0.182 RESID 42 (S): C 177.483 177.483 176.654 0.829 RESID 42 (S): CA 62.075 62.075 61.594 0.481 RESID 42 (S): CB 62.765 62.765 62.979 -0.214 RESID 42 (S): H 8.375 8.375 8.575 -0.200 RESID 43 (T): N 118.797 118.797 118.742 0.055 RESID 43 (T): HA 4.042 4.042 4.028 0.014 RESID 43 (T): C 177.258 177.258 176.866 0.392 RESID 43 (T): CA 66.584 66.584 66.502 0.082 RESID 43 (T): CB 68.490 68.490 68.570 -0.080 RESID 43 (T): H 7.928 7.928 7.688 0.240 RESID 44 (I): N 122.960 122.960 121.067 1.893 RESID 44 (I): HA 3.930 3.930 3.796 0.134 RESID 44 (I): C 178.564 178.564 177.757 0.807 RESID 44 (I): CA 64.483 64.483 62.864 1.619 RESID 44 (I): CB 38.015 38.015 36.270 1.745 RESID 44 (I): H 7.863 7.863 8.145 -0.282 RESID 45 (A): N 124.792 124.792 122.643 2.149 RESID 45 (A): HA 4.122 4.122 3.914 0.208 RESID 45 (A): C 179.404 179.404 179.873 -0.469 RESID 45 (A): CA 56.009 56.009 55.529 0.479 RESID 45 (A): CB 18.908 18.908 18.075 0.833 RESID 45 (A): H 8.853 8.853 8.483 0.370 RESID 46 (Q): N 116.307 116.307 117.716 -1.409 RESID 46 (Q): HA 4.068 4.068 3.999 0.069 RESID 46 (Q): C 179.014 179.014 178.634 0.380 RESID 46 (Q): CA 58.903 58.903 58.116 0.787 RESID 46 (Q): CB 28.250 28.250 27.865 0.385 RESID 46 (Q): H 8.238 8.238 8.148 0.090 RESID 47 (S): N 115.959 115.959 115.781 0.178 RESID 47 (S): HA 4.261 4.261 4.180 0.081 RESID 47 (S): C 177.483 177.483 176.722 0.761 RESID 47 (S): CA 61.526 61.526 61.488 0.038 RESID 47 (S): CB 62.842 62.842 62.941 -0.099 RESID 47 (S): H 8.223 8.223 7.633 0.590 RESID 48 (M): N 121.963 121.963 120.948 1.015 RESID 48 (M): HA 4.110 4.110 4.002 0.108 RESID 48 (M): C 177.798 177.798 178.296 -0.498 RESID 48 (M): CA 57.531 57.531 57.903 -0.372 RESID 48 (M): CB 31.169 31.169 31.472 -0.303 RESID 48 (M): H 8.245 8.245 8.079 0.166 RESID 49 (V): N 119.045 119.045 118.923 0.122 RESID 49 (V): HA 3.300 3.300 3.573 -0.273 RESID 49 (V): C 177.910 177.910 178.381 -0.471 RESID 49 (V): CA 67.811 67.811 66.664 1.147 RESID 49 (V): CB 31.370 31.370 30.340 1.030 RESID 49 (V): H 7.809 7.809 8.313 -0.504 RESID 50 (Q): N 118.357 118.357 118.200 0.157 RESID 50 (Q): HA 4.091 4.091 3.950 0.141 RESID 50 (Q): C 179.449 179.449 178.604 0.845 RESID 50 (Q): CA 59.056 59.056 58.228 0.828 RESID 50 (Q): CB 28.020 28.020 27.628 0.392 RESID 50 (Q): H 8.225 8.225 8.434 -0.209 RESID 51 (S): N 117.253 117.253 116.381 0.872 RESID 51 (S): HA 4.235 4.235 4.147 0.088 RESID 51 (S): C 176.374 176.374 176.703 -0.329 RESID 51 (S): CA 62.752 62.752 61.570 1.182 RESID 51 (S): CB 62.963 62.963 62.703 0.260 RESID 51 (S): H 8.328 8.328 7.838 0.490 RESID 52 (I): N 123.114 123.114 122.549 0.565 RESID 52 (I): HA 3.599 3.599 3.609 -0.010 RESID 52 (I): C 178.684 178.684 177.896 0.788 RESID 52 (I): CA 64.736 64.736 65.368 -0.632 RESID 52 (I): CB 37.838 37.838 37.620 0.218 RESID 52 (I): H 8.147 8.147 7.929 0.218 RESID 53 (Q): N 120.011 120.011 119.101 0.910 RESID 53 (Q): HA 3.946 3.946 3.944 0.002 RESID 53 (Q): C 179.014 179.014 178.915 0.099 RESID 53 (Q): CA 59.501 59.501 59.047 0.454 RESID 53 (Q): CB 27.901 27.901 28.007 -0.106 RESID 53 (Q): H 8.583 8.583 8.619 -0.036 RESID 54 (S): N 115.479 115.479 116.633 -1.154 RESID 54 (S): HA 4.302 4.302 4.177 0.125 RESID 54 (S): C 176.822 176.822 176.663 0.159 RESID 54 (S): CA 61.492 61.492 62.070 -0.578 RESID 54 (S): CB 62.880 62.880 62.888 -0.008 RESID 54 (S): H 8.271 8.271 7.846 0.425 RESID 55 (L): N 121.519 121.519 121.664 -0.145 RESID 55 (L): HA 4.068 4.068 3.944 0.124 RESID 55 (L): C 179.434 179.434 178.607 0.827 RESID 55 (L): CA 57.793 57.793 58.147 -0.354 RESID 55 (L): CB 42.245 42.245 41.506 0.739 RESID 55 (L): H 7.974 7.974 8.421 -0.447 RESID 56 (A): N 121.040 121.040 119.614 1.426 RESID 56 (A): HA 4.228 4.228 4.272 -0.044 RESID 56 (A): C 180.530 180.530 178.709 1.821 RESID 56 (A): CA 54.331 54.331 54.100 0.231 RESID 56 (A): CB 18.075 18.075 18.557 -0.482 RESID 56 (A): H 8.032 8.032 8.173 -0.141 RESID 57 (A): N 121.325 121.325 120.564 0.761 RESID 57 (A): HA 4.219 4.219 4.235 -0.016 RESID 57 (A): C 179.344 179.344 179.357 -0.013 RESID 57 (A): CA 54.446 54.446 53.992 0.454 RESID 57 (A): CB 18.470 18.470 18.956 -0.485 RESID 57 (A): H 8.030 8.030 7.525 0.505 RESID 58 (Q): N 114.257 114.257 116.726 -2.469 RESID 58 (Q): HA 4.356 4.356 4.280 0.076 RESID 58 (Q): C 176.612 176.612 176.515 0.097 RESID 58 (Q): CA 55.957 55.957 56.008 -0.050 RESID 58 (Q): CB 29.767 29.767 29.396 0.371 RESID 58 (Q): H 7.751 7.751 8.337 -0.586 RESID 59 (G): N 108.304 108.304 106.921 1.383 RESID 59 (G): C 174.856 174.856 174.619 0.237 RESID 59 (G): CA 46.197 46.197 45.493 0.704 RESID 59 (G): H 7.910 7.910 7.668 0.242 RESID 60 (R): N 118.258 118.258 117.955 0.303 RESID 60 (R): HA 4.553 4.553 4.524 0.029 RESID 60 (R): C 175.847 175.847 175.770 0.077 RESID 60 (R): CA 55.658 55.658 54.811 0.847 RESID 60 (R): CB 31.714 31.714 31.465 0.249 RESID 60 (R): H 8.108 8.108 8.499 -0.391 RESID 61 (T): N 115.924 115.924 114.239 1.685 RESID 61 (T): HA 4.785 4.785 4.343 0.442 RESID 61 (T): C 173.654 173.654 174.137 -0.483 RESID 61 (T): CA 63.140 63.140 63.180 -0.040 RESID 61 (T): CB 68.602 68.602 69.200 -0.598 RESID 61 (T): H 7.970 7.970 7.620 0.350 RESID 62 (S): N 119.666 119.666 120.702 -1.036 RESID 62 (S): HA 4.902 4.902 4.911 -0.009 RESID 62 (S): C 173.207 173.207 172.965 0.242 RESID 62 (S): CA 56.193 56.193 54.572 1.621 RESID 62 (S): CB 63.781 63.781 64.874 -1.093 RESID 62 (S): H 7.788 7.788 8.049 -0.261 RESID 63 (P): HA 4.313 4.313 4.316 -0.003 RESID 63 (P): CA 65.746 65.746 65.382 0.365 RESID 63 (P): CB 32.147 32.147 32.239 -0.091 RESID 64 (N): HA 4.550 4.550 4.590 -0.040 RESID 64 (N): CA 56.202 56.202 54.536 1.666 RESID 64 (N): CB 38.000 38.000 38.062 -0.062 RESID 65 (K): N 120.530 120.530 120.278 0.252 RESID 65 (K): HA 4.197 4.197 4.310 -0.113 RESID 65 (K): C 178.999 178.999 178.488 0.511 RESID 65 (K): CA 58.250 58.250 57.949 0.301 RESID 65 (K): CB 32.498 32.498 33.198 -0.700 RESID 65 (K): H 7.770 7.770 7.568 0.202 RESID 66 (L): N 118.804 118.804 119.861 -1.057 RESID 66 (L): HA 4.070 4.070 4.134 -0.064 RESID 66 (L): C 178.928 178.928 178.562 0.366 RESID 66 (L): CA 57.928 57.928 57.648 0.280 RESID 66 (L): CB 41.329 41.329 41.587 -0.258 RESID 66 (L): H 7.932 7.932 8.414 -0.482 RESID 67 (Q): N 119.307 119.307 118.230 1.077 RESID 67 (Q): HA 4.224 4.224 4.126 0.098 RESID 67 (Q): C 178.789 178.789 177.906 0.883 RESID 67 (Q): CA 58.862 58.862 58.643 0.219 RESID 67 (Q): CB 28.052 28.052 27.352 0.700 RESID 67 (Q): H 8.160 8.160 8.000 0.160 RESID 68 (A): N 122.124 122.124 122.152 -0.028 RESID 68 (A): HA 4.190 4.190 4.223 -0.033 RESID 68 (A): C 180.320 180.320 179.206 1.114 RESID 68 (A): CA 55.282 55.282 54.541 0.741 RESID 68 (A): CB 18.251 18.251 18.567 -0.317 RESID 68 (A): H 7.844 7.844 7.502 0.342 RESID 69 (L): N 119.481 119.481 118.854 0.627 RESID 69 (L): HA 3.912 3.912 3.940 -0.028 RESID 69 (L): C 178.864 178.864 178.955 -0.091 RESID 69 (L): CA 57.904 57.904 57.275 0.629 RESID 69 (L): CB 41.052 41.052 40.009 1.043 RESID 69 (L): H 7.819 7.819 7.622 0.197 RESID 70 (N): N 119.633 119.633 119.077 0.556 RESID 70 (N): HA 4.553 4.553 4.798 -0.245 RESID 70 (N): C 177.483 177.483 177.586 -0.103 RESID 70 (N): CA 57.125 57.125 56.829 0.296 RESID 70 (N): CB 38.392 38.392 38.714 -0.322 RESID 70 (N): H 8.265 8.265 8.017 0.248 RESID 71 (M): N 118.024 118.024 119.584 -1.560 RESID 71 (M): HA 4.201 4.201 4.227 -0.026 RESID 71 (M): C 178.279 178.279 178.927 -0.648 RESID 71 (M): CA 59.445 59.445 59.894 -0.449 RESID 71 (M): CB 32.313 32.313 32.621 -0.308 RESID 71 (M): H 8.098 8.098 7.667 0.431 RESID 72 (R): N 121.985 121.985 119.616 2.369 RESID 72 (R): HA 3.981 3.981 4.048 -0.067 RESID 72 (R): C 179.059 179.059 178.976 0.083 RESID 72 (R): CA 59.058 59.058 59.542 -0.484 RESID 72 (R): CB 30.120 30.120 30.003 0.117 RESID 72 (R): H 8.292 8.292 8.057 0.235 RESID 73 (F): N 122.085 122.085 121.081 1.004 RESID 73 (F): HA 4.529 4.529 4.100 0.429 RESID 73 (F): C 177.258 177.258 176.785 0.473 RESID 73 (F): CA 59.248 59.248 60.696 -1.448 RESID 73 (F): CB 39.527 39.527 38.815 0.713 RESID 73 (F): H 8.703 8.703 8.642 0.061 RESID 74 (A): N 119.273 119.273 121.089 -1.816 RESID 74 (A): HA 3.764 3.764 3.795 -0.031 RESID 74 (A): C 179.374 179.374 179.494 -0.120 RESID 74 (A): CA 55.324 55.324 55.275 0.049 RESID 74 (A): CB 20.509 20.509 18.590 1.919 RESID 74 (A): H 8.598 8.598 8.286 0.312 RESID 75 (S): N 113.611 113.611 113.151 0.460 RESID 75 (S): HA 3.636 3.636 4.252 -0.616 RESID 75 (S): CA 61.936 61.936 61.376 0.561 RESID 75 (S): CB 61.869 61.869 62.493 -0.624 RESID 75 (S): H 8.780 8.780 8.119 0.661 RESID 76 (S): N 119.013 119.013 119.517 -0.504 RESID 76 (S): HA 4.310 4.310 4.221 0.089 RESID 76 (S): CA 62.536 62.536 61.872 0.664 RESID 76 (S): CB 62.943 62.943 62.913 0.030 RESID 76 (S): H 8.210 8.210 8.127 0.083 RESID 77 (M): N 120.105 120.105 120.557 -0.452 RESID 77 (M): HA 4.027 4.027 4.052 -0.025 RESID 77 (M): C 178.354 178.354 177.737 0.617 RESID 77 (M): CA 59.954 59.954 58.793 1.161 RESID 77 (M): CB 34.616 34.616 32.285 2.331 RESID 77 (M): H 8.005 8.005 7.662 0.343 RESID 78 (A): N 121.530 121.530 123.107 -1.577 RESID 78 (A): HA 3.933 3.933 4.053 -0.120 RESID 78 (A): C 178.354 178.354 179.511 -1.157 RESID 78 (A): CA 55.427 55.427 55.463 -0.036 RESID 78 (A): CB 20.344 20.344 17.953 2.390 RESID 78 (A): H 8.550 8.550 8.027 0.523 RESID 79 (E): N 117.137 117.137 115.896 1.241 RESID 79 (E): HA 3.919 3.919 4.135 -0.216 RESID 79 (E): C 178.894 178.894 177.621 1.273 RESID 79 (E): CA 59.445 59.445 58.410 1.035 RESID 79 (E): CB 29.895 29.895 29.682 0.213 RESID 79 (E): H 7.737 7.737 7.727 0.010 RESID 80 (I): N 118.063 118.063 118.278 -0.215 RESID 80 (I): HA 3.932 3.932 4.103 -0.171 RESID 80 (I): C 179.014 179.014 177.963 1.051 RESID 80 (I): CA 63.727 63.727 63.372 0.355 RESID 80 (I): CB 38.208 38.208 38.684 -0.476 RESID 80 (I): H 7.239 7.239 7.417 -0.178 RESID 81 (A): N 121.494 121.494 122.656 -1.162 RESID 81 (A): HA 3.961 3.961 4.256 -0.295 RESID 81 (A): C 177.258 177.258 178.491 -1.233 RESID 81 (A): CA 54.668 54.668 54.269 0.399 RESID 81 (A): CB 17.887 17.887 18.458 -0.571 RESID 81 (A): H 8.495 8.495 8.690 -0.195 RESID 82 (A): N 116.416 116.416 119.287 -2.871 RESID 82 (A): HA 4.316 4.316 4.112 0.204 RESID 82 (A): C 177.693 177.693 177.972 -0.279 RESID 82 (A): CA 52.630 52.630 53.609 -0.979 RESID 82 (A): CB 19.224 19.224 18.845 0.379 RESID 82 (A): H 8.034 8.034 7.974 0.060 RESID 83 (S): N 112.672 112.672 113.037 -0.365 RESID 83 (S): HA 4.299 4.299 4.406 -0.107 RESID 83 (S): C 174.856 174.856 174.998 -0.142 RESID 83 (S): CA 59.329 59.329 57.068 2.261 RESID 83 (S): CB 63.943 63.943 62.544 1.399 RESID 83 (S): H 7.437 7.437 7.555 -0.118 RESID 84 (E): N 122.890 122.890 125.581 -2.691 RESID 84 (E): HA 4.420 4.420 4.008 0.412 RESID 84 (E): C 176.597 176.597 176.755 -0.158 RESID 84 (E): CA 56.586 56.586 58.040 -1.454 RESID 84 (E): CB 30.648 30.648 29.726 0.922 RESID 84 (E): H 8.245 8.245 7.925 0.320 RESID 85 (E): N 122.062 122.062 120.039 2.023 RESID 85 (E): HA 4.285 4.285 4.064 0.221 RESID 85 (E): C 177.258 177.258 176.608 0.650 RESID 85 (E): CA 57.128 57.128 57.276 -0.148 RESID 85 (E): CB 30.121 30.121 28.927 1.194 RESID 85 (E): H 8.477 8.477 8.062 0.415 RESID 86 (G): N 110.431 110.431 112.991 -2.560 RESID 86 (G): C 174.856 174.856 173.129 1.727 RESID 86 (G): CA 45.654 45.654 44.752 0.902 RESID 86 (G): H 8.563 8.563 8.239 0.324 RESID 87 (G): N 108.508 108.508 108.670 -0.162 RESID 87 (G): C 174.436 174.436 173.822 0.614 RESID 87 (G): CA 45.396 45.396 45.255 0.141 RESID 87 (G): H 8.274 8.274 7.450 0.824 RESID 88 (G): N 107.821 107.821 110.498 -2.677 RESID 88 (G): C 173.325 173.325 173.897 -0.572 RESID 88 (G): CA 44.814 44.814 44.097 0.717 RESID 88 (G): H 8.105 8.105 7.891 0.214 RESID 89 (S): N 115.747 115.747 114.900 0.847 RESID 89 (S): HA 4.582 4.582 4.468 0.114 RESID 89 (S): C 175.066 175.066 175.432 -0.366 RESID 89 (S): CA 57.256 57.256 57.666 -0.410 RESID 89 (S): CB 65.130 65.130 65.123 0.007 RESID 89 (S): H 8.476 8.476 7.826 0.650 RESID 90 (L): N 124.735 124.735 122.380 2.355 RESID 90 (L): HA 4.106 4.106 4.013 0.093 RESID 90 (L): C 179.434 179.434 178.720 0.714 RESID 90 (L): CA 58.434 58.434 58.144 0.290 RESID 90 (L): CB 41.377 41.377 41.575 -0.198 RESID 90 (L): H 8.860 8.860 8.851 0.009 RESID 91 (S): N 113.851 113.851 111.391 2.460 RESID 91 (S): C 177.325 177.325 175.871 1.454 RESID 91 (S): CA 61.261 61.261 61.481 -0.220 RESID 91 (S): CB 62.010 62.010 62.716 -0.706 RESID 91 (S): H 8.537 8.537 8.322 0.215 RESID 92 (T): N 120.889 120.889 116.170 4.719 RESID 92 (T): HA 3.993 3.993 4.123 -0.130 RESID 92 (T): C 176.162 176.162 176.579 -0.417 RESID 92 (T): CA 66.467 66.467 65.546 0.921 RESID 92 (T): CB 68.285 68.285 68.823 -0.537 RESID 92 (T): H 7.795 7.795 7.472 0.323 RESID 93 (K): N 120.210 120.210 121.814 -1.604 RESID 93 (K): HA 3.798 3.798 3.860 -0.062 RESID 93 (K): CA 61.044 61.044 59.255 1.789 RESID 93 (K): CB 33.470 33.470 31.827 1.643 RESID 93 (K): H 8.098 8.098 7.944 0.154 RESID 94 (T): N 111.485 111.485 113.966 -2.481 RESID 94 (T): HA 3.936 3.936 4.171 -0.235 RESID 94 (T): C 177.033 177.033 176.673 0.360 RESID 94 (T): CA 66.974 66.974 65.685 1.289 RESID 94 (T): CB 68.013 68.013 68.683 -0.670 RESID 94 (T): H 8.891 8.891 8.349 0.542 RESID 95 (S): N 118.938 118.938 116.542 2.396 RESID 95 (S): HA 4.394 4.394 4.350 0.044 RESID 95 (S): C 177.828 177.828 176.123 1.705 RESID 95 (S): CA 61.990 61.990 60.994 0.996 RESID 95 (S): CB 62.580 62.580 63.085 -0.505 RESID 95 (S): H 8.118 8.118 8.050 0.068 RESID 96 (S): N 121.520 121.520 118.906 2.614 RESID 96 (S): HA 4.457 4.457 4.245 0.212 RESID 96 (S): CA 62.695 62.695 61.230 1.465 RESID 96 (S): CB 62.796 62.796 62.663 0.133 RESID 96 (S): H 8.603 8.603 7.430 1.173 RESID 97 (I): N 122.420 122.420 121.568 0.852 RESID 97 (I): HA 3.792 3.792 3.775 0.017 RESID 97 (I): C 177.693 177.693 177.960 -0.267 RESID 97 (I): CA 66.722 66.722 65.667 1.055 RESID 97 (I): CB 38.645 38.645 37.722 0.923 RESID 97 (I): H 8.516 8.516 7.754 0.762 RESID 98 (A): N 122.031 122.031 121.880 0.151 RESID 98 (A): HA 4.063 4.063 4.210 -0.147 RESID 98 (A): C 180.740 180.740 179.726 1.014 RESID 98 (A): CA 56.158 56.158 54.924 1.234 RESID 98 (A): CB 18.347 18.347 18.135 0.212 RESID 98 (A): H 8.437 8.437 7.974 0.463 RESID 99 (S): N 115.676 115.676 114.676 1.000 RESID 99 (S): HA 4.369 4.369 4.204 0.165 RESID 99 (S): C 177.168 177.168 176.541 0.627 RESID 99 (S): CA 61.959 61.959 61.290 0.669 RESID 99 (S): CB 63.160 63.160 62.875 0.285 RESID 99 (S): H 8.611 8.611 7.869 0.742 RESID 100 (A): N 124.275 124.275 124.423 -0.148 RESID 100 (A): HA 4.243 4.243 3.883 0.360 RESID 100 (A): C 181.851 181.851 179.527 2.324 RESID 100 (A): CA 55.321 55.321 54.886 0.435 RESID 100 (A): CB 18.479 18.479 17.922 0.557 RESID 100 (A): H 8.973 8.973 7.950 1.023 RESID 101 (M): N 118.986 118.986 118.808 0.178 RESID 101 (M): HA 4.063 4.063 4.011 0.052 RESID 101 (M): C 177.483 177.483 178.531 -1.048 RESID 101 (M): CA 60.999 60.999 60.053 0.946 RESID 101 (M): CB 34.583 34.583 32.993 1.590 RESID 101 (M): H 9.072 9.072 8.589 0.483 RESID 102 (S): N 116.650 116.650 115.574 1.076 RESID 102 (S): HA 4.370 4.370 4.338 0.032 RESID 102 (S): C 176.357 176.357 176.631 -0.274 RESID 102 (S): CA 63.278 63.278 62.202 1.076 RESID 102 (S): CB 62.523 62.523 63.304 -0.781 RESID 102 (S): H 8.673 8.673 8.673 -0.000 RESID 103 (N): N 118.060 118.060 120.141 -2.081 RESID 103 (N): HA 4.477 4.477 4.453 0.024 RESID 103 (N): C 176.603 176.603 177.344 -0.741 RESID 103 (N): CA 56.564 56.564 56.192 0.372 RESID 103 (N): CB 38.362 38.362 38.445 -0.083 RESID 103 (N): H 8.098 8.098 8.429 -0.331 RESID 104 (A): N 122.235 122.235 122.139 0.096 RESID 104 (A): HA 4.255 4.255 3.922 0.333 RESID 104 (A): C 181.701 181.701 179.779 1.922 RESID 104 (A): CA 54.815 54.815 54.761 0.054 RESID 104 (A): CB 18.177 18.177 17.910 0.267 RESID 104 (A): H 7.919 7.919 7.791 0.128 RESID 105 (F): N 119.159 119.159 119.229 -0.070 RESID 105 (F): HA 4.401 4.401 4.538 -0.137 RESID 105 (F): C 179.224 179.224 178.490 0.734 RESID 105 (F): CA 63.744 63.744 61.159 2.585 RESID 105 (F): CB 39.417 39.417 38.795 0.622 RESID 105 (F): H 8.615 8.615 8.369 0.246 RESID 106 (L): N 121.765 121.765 117.009 4.756 RESID 106 (L): HA 3.741 3.741 4.061 -0.320 RESID 106 (L): C 179.074 179.074 179.066 0.008 RESID 106 (L): CA 59.086 59.086 57.715 1.371 RESID 106 (L): CB 41.265 41.265 41.345 -0.080 RESID 106 (L): H 8.259 8.259 8.463 -0.204 RESID 107 (Q): N 114.755 114.755 116.826 -2.071 RESID 107 (Q): HA 4.189 4.189 4.330 -0.141 RESID 107 (Q): C 176.822 176.822 177.871 -1.049 RESID 107 (Q): CA 57.461 57.461 57.984 -0.523 RESID 107 (Q): CB 29.393 29.393 28.759 0.634 RESID 107 (Q): H 8.176 8.176 7.764 0.412 RESID 108 (T): N 108.074 108.074 111.971 -3.897 RESID 108 (T): HA 4.517 4.517 4.438 0.079 RESID 108 (T): C 175.952 175.952 175.861 0.091 RESID 108 (T): CA 62.526 62.526 64.602 -2.076 RESID 108 (T): CB 70.320 70.320 69.634 0.686 RESID 108 (T): H 7.740 7.740 8.065 -0.325 RESID 109 (T): N 113.029 113.029 112.487 0.542 RESID 109 (T): HA 4.620 4.620 4.516 0.104 RESID 109 (T): C 176.162 176.162 176.296 -0.134 RESID 109 (T): CA 62.255 62.255 62.555 -0.300 RESID 109 (T): CB 70.768 70.768 72.029 -1.261 RESID 109 (T): H 8.869 8.869 8.259 0.610 RESID 110 (G): N 109.433 109.433 111.968 -2.535 RESID 110 (G): C 172.889 172.889 173.836 -0.947 RESID 110 (G): CA 45.555 45.555 45.375 0.180 RESID 110 (G): H 8.298 8.298 8.462 -0.164 RESID 111 (V): N 119.167 119.167 121.309 -2.142 RESID 111 (V): HA 4.266 4.266 4.328 -0.062 RESID 111 (V): C 174.421 174.421 175.239 -0.818 RESID 111 (V): CA 60.783 60.783 60.270 0.513 RESID 111 (V): CB 35.394 35.394 34.322 1.071 RESID 111 (V): H 7.786 7.786 7.919 -0.133 RESID 112 (V): N 124.920 124.920 123.672 1.248 RESID 112 (V): HA 3.251 3.251 4.080 -0.829 RESID 112 (V): C 174.646 174.646 175.386 -0.740 RESID 112 (V): CA 64.409 64.409 61.497 2.912 RESID 112 (V): CB 32.626 32.626 31.667 0.959 RESID 112 (V): H 8.721 8.721 8.263 0.458 RESID 113 (N): HA 4.505 4.505 4.469 0.036 RESID 113 (N): CA 50.080 50.080 51.953 -1.873 RESID 113 (N): CB 36.910 36.910 36.894 0.016 RESID 114 (Q): N 123.939 123.939 125.686 -1.747 RESID 114 (Q): HA 3.944 3.944 4.170 -0.226 RESID 114 (Q): C 174.811 174.811 175.014 -0.203 RESID 114 (Q): CA 59.348 59.348 60.097 -0.749 RESID 114 (Q): CB 26.505 26.505 27.012 -0.506 RESID 114 (Q): H 8.368 8.368 8.121 0.247 RESID 115 (P): HA 4.243 4.243 4.069 0.174 RESID 115 (P): CA 66.602 66.602 65.517 1.085 RESID 115 (P): CB 31.215 31.215 31.115 0.100 RESID 116 (F): N 117.612 117.612 112.355 5.257 RESID 116 (F): HA 4.209 4.209 4.678 -0.469 RESID 116 (F): C 176.597 176.597 176.585 0.012 RESID 116 (F): CA 61.261 61.261 58.588 2.673 RESID 116 (F): CB 39.506 39.506 38.956 0.550 RESID 116 (F): H 7.249 7.249 7.725 -0.476 RESID 117 (I): N 119.233 119.233 119.923 -0.690 RESID 117 (I): HA 3.537 3.537 4.202 -0.665 RESID 117 (I): C 178.789 178.789 176.997 1.792 RESID 117 (I): CA 65.677 65.677 63.328 2.349 RESID 117 (I): CB 38.125 38.125 39.072 -0.947 RESID 117 (I): H 7.652 7.652 7.960 -0.308 RESID 118 (N): N 119.875 119.875 120.069 -0.194 RESID 118 (N): HA 4.304 4.304 4.496 -0.192 RESID 118 (N): C 177.033 177.033 177.998 -0.965 RESID 118 (N): CA 55.716 55.716 56.454 -0.738 RESID 118 (N): CB 37.423 37.423 38.022 -0.599 RESID 118 (N): H 8.975 8.975 8.388 0.587 RESID 119 (E): N 121.029 121.029 119.558 1.471 RESID 119 (E): HA 4.026 4.026 4.135 -0.109 RESID 119 (E): C 178.564 178.564 179.019 -0.455 RESID 119 (E): CA 59.426 59.426 59.363 0.063 RESID 119 (E): CB 29.646 29.646 29.582 0.063 RESID 119 (E): H 8.120 8.120 7.617 0.503 RESID 120 (I): N 117.654 117.654 119.712 -2.058 RESID 120 (I): HA 3.734 3.734 3.980 -0.246 RESID 120 (I): C 178.279 178.279 178.447 -0.168 RESID 120 (I): CA 62.756 62.756 64.958 -2.202 RESID 120 (I): CB 35.645 35.645 37.952 -2.307 RESID 120 (I): H 8.077 8.077 7.567 0.510 RESID 121 (T): N 112.585 112.585 115.969 -3.384 RESID 121 (T): HA 3.753 3.753 4.060 -0.307 RESID 121 (T): C 177.258 177.258 177.171 0.087 RESID 121 (T): CA 67.090 67.090 66.069 1.021 RESID 121 (T): CB 68.254 68.254 68.174 0.080 RESID 121 (T): H 8.640 8.640 7.912 0.728 RESID 122 (Q): N 123.063 123.063 121.141 1.922 RESID 122 (Q): HA 4.091 4.091 4.091 -0.000 RESID 122 (Q): C 179.014 179.014 178.809 0.205 RESID 122 (Q): CA 59.192 59.192 58.588 0.604 RESID 122 (Q): CB 28.020 28.020 28.054 -0.034 RESID 122 (Q): H 8.111 8.111 7.911 0.200 RESID 123 (L): N 120.494 120.494 120.540 -0.046 RESID 123 (L): HA 3.841 3.841 3.970 -0.129 RESID 123 (L): C 178.354 178.354 179.051 -0.697 RESID 123 (L): CA 58.005 58.005 57.690 0.315 RESID 123 (L): CB 42.580 42.580 41.713 0.867 RESID 123 (L): H 8.131 8.131 7.971 0.160 RESID 124 (V): N 118.543 118.543 121.139 -2.596 RESID 124 (V): HA 3.560 3.560 3.722 -0.162 RESID 124 (V): C 177.453 177.453 178.552 -1.099 RESID 124 (V): CA 67.297 67.297 66.758 0.539 RESID 124 (V): CB 31.526 31.526 30.760 0.766 RESID 124 (V): H 8.732 8.732 8.874 -0.142 RESID 125 (S): N 112.449 112.449 114.402 -1.953 RESID 125 (S): HA 4.044 4.044 4.147 -0.103 RESID 125 (S): C 175.937 175.937 177.005 -1.068 RESID 125 (S): CA 62.356 62.356 61.380 0.976 RESID 125 (S): CB 62.890 62.890 62.960 -0.070 RESID 125 (S): H 7.863 7.863 7.946 -0.083 RESID 126 (M): N 120.797 120.797 121.316 -0.519 RESID 126 (M): HA 4.051 4.051 4.111 -0.060 RESID 126 (M): C 179.254 179.254 178.727 0.527 RESID 126 (M): CA 58.939 58.939 58.797 0.142 RESID 126 (M): CB 32.625 32.625 32.636 -0.011 RESID 126 (M): H 8.033 8.033 7.426 0.607 RESID 127 (F): N 118.244 118.244 118.454 -0.210 RESID 127 (F): HA 4.398 4.398 4.316 0.082 RESID 127 (F): C 178.128 178.128 178.016 0.112 RESID 127 (F): CA 59.991 59.991 60.156 -0.165 RESID 127 (F): CB 38.584 38.584 38.060 0.524 RESID 127 (F): H 8.753 8.753 8.600 0.153 RESID 128 (A): N 120.518 120.518 122.145 -1.627 RESID 128 (A): HA 4.152 4.152 4.261 -0.109 RESID 128 (A): C 178.789 178.789 179.597 -0.808 RESID 128 (A): CA 54.570 54.570 54.818 -0.248 RESID 128 (A): CB 19.373 19.373 18.134 1.240 RESID 128 (A): H 8.681 8.681 8.700 -0.019 RESID 129 (Q): N 115.315 115.315 117.399 -2.084 RESID 129 (Q): HA 4.197 4.197 4.088 0.109 RESID 129 (Q): C 177.258 177.258 177.025 0.233 RESID 129 (Q): CA 57.519 57.519 58.085 -0.566 RESID 129 (Q): CB 29.271 29.271 28.642 0.629 RESID 129 (Q): H 7.835 7.835 7.932 -0.097 RESID 130 (A): N 121.556 121.556 119.737 1.819 RESID 130 (A): HA 4.285 4.285 4.594 -0.309 RESID 130 (A): C 178.564 178.564 177.132 1.432 RESID 130 (A): CA 53.823 53.823 52.188 1.635 RESID 130 (A): CB 19.058 19.058 19.031 0.027 RESID 130 (A): H 7.758 7.758 7.533 0.225 RESID 131 (G): N 105.780 105.780 105.976 -0.196 RESID 131 (G): C 173.970 173.970 175.381 -1.411 RESID 131 (G): CA 45.702 45.702 45.317 0.385 RESID 131 (G): H 8.222 8.222 7.814 0.408 RESID 132 (M): N 118.358 118.358 116.226 2.132 RESID 132 (M): HA 4.540 4.540 4.482 0.058 RESID 132 (M): C 175.952 175.952 175.974 -0.022 RESID 132 (M): CA 55.611 55.611 56.906 -1.295 RESID 132 (M): CB 33.473 33.473 34.048 -0.575 RESID 132 (M): H 7.763 7.763 7.605 0.158 RESID 133 (N): N 119.002 119.002 117.464 1.538 RESID 133 (N): HA 4.725 4.725 4.945 -0.220 RESID 133 (N): C 174.646 174.646 173.229 1.417 RESID 133 (N): CA 53.512 53.512 52.744 0.768 RESID 133 (N): CB 39.301 39.301 42.424 -3.123 RESID 133 (N): H 8.289 8.289 7.594 0.695 RESID 134 (D): N 120.907 120.907 121.464 -0.557 RESID 134 (D): HA 4.659 4.659 4.675 -0.016 RESID 134 (D): C 176.162 176.162 175.545 0.617 RESID 134 (D): CA 54.379 54.379 55.012 -0.633 RESID 134 (D): CB 41.291 41.291 40.178 1.113 RESID 134 (D): H 8.364 8.364 8.699 -0.335 RESID 135 (V): N 119.971 119.971 122.810 -2.839 RESID 135 (V): HA 4.214 4.214 4.346 -0.132 RESID 135 (V): C 176.162 176.162 175.839 0.323 RESID 135 (V): CA 62.157 62.157 62.222 -0.065 RESID 135 (V): CB 32.644 32.644 32.660 -0.016 RESID 135 (V): H 8.118 8.118 8.135 -0.017 RESID 136 (S): N 119.918 119.918 117.213 2.705 RESID 136 (S): HA 4.462 4.462 4.496 -0.034 RESID 136 (S): C 173.325 173.325 174.367 -1.042 RESID 136 (S): CA 58.342 58.342 59.044 -0.702 RESID 136 (S): CB 64.041 64.041 63.570 0.471 RESID 136 (S): H 8.410 8.410 8.522 -0.112 N HA C CA CB H RESID 4 (N): 0.440 -0.171 4.410 0.598 1.858 -0.289 RESID 6 (H): ----- 0.231 ----- -0.135 0.805 ----- RESID 7 (T): -4.316 0.277 0.320 -0.340 0.301 -0.126 RESID 8 (T): -6.666 0.262 -1.080 0.109 -0.523 0.097 RESID 9 (P): ----- -0.050 ----- -1.458 -0.180 ----- RESID 10 (W): -3.620 0.392 -0.829 -1.367 2.672 -0.435 RESID 11 (T): -7.532 -0.168 -1.248 0.087 0.233 -0.286 RESID 12 (N): -3.411 -0.010 -1.465 0.421 2.326 -0.782 RESID 13 (P): ----- -0.023 ----- -0.943 0.553 ----- RESID 14 (G): 2.734 ----- -0.653 0.144 ----- -0.221 RESID 15 (L): 0.728 0.159 -0.058 -0.021 0.338 0.727 RESID 16 (A): -0.403 -0.061 -0.730 1.139 1.042 0.080 RESID 17 (E): -1.526 0.016 -0.879 -0.211 0.174 -0.455 RESID 18 (N): 0.255 0.021 0.688 0.447 -0.120 0.197 RESID 19 (F): -1.600 -0.234 -0.386 0.107 0.430 0.983 RESID 20 (M): 0.847 0.441 0.589 -0.699 0.250 0.325 RESID 21 (N): -0.165 0.124 0.418 -0.196 -0.268 0.349 RESID 22 (S): -0.040 -0.000 1.640 0.704 -0.296 -0.327 RESID 23 (F): 0.353 -0.036 -1.431 -0.853 -0.240 0.781 RESID 24 (M): 1.082 0.038 1.069 -0.265 -0.568 0.054 RESID 25 (Q): 2.048 -0.100 1.349 0.753 -0.080 0.222 RESID 26 (G): 1.403 ----- 0.753 1.539 ----- 0.430 RESID 27 (L): -1.155 -0.228 0.020 0.173 0.040 0.474 RESID 28 (S): -3.095 -0.158 -1.142 0.707 0.156 -0.329 RESID 29 (S): -1.672 0.194 -0.137 -0.932 0.575 -0.195 RESID 30 (M): -0.424 0.164 0.001 0.392 -0.429 -0.009 RESID 31 (P): ----- 0.173 ----- -0.104 0.681 ----- RESID 32 (G): -3.953 ----- -1.242 0.431 ----- -0.061 RESID 33 (F): -5.286 0.361 0.603 -1.401 1.960 -0.143 RESID 34 (T): -2.484 -0.023 -0.831 0.750 -0.509 0.697 RESID 35 (A): -3.032 0.013 1.247 0.733 -0.608 0.086 RESID 36 (S): -1.052 0.150 0.174 -0.425 -0.427 0.379 RESID 37 (Q): 0.790 0.050 0.539 0.851 0.881 -0.067 RESID 38 (L): -1.467 -0.093 0.668 -0.719 -0.558 0.266 RESID 39 (D): 2.357 0.137 0.794 -0.260 -0.517 -0.131 RESID 40 (D): 1.643 0.102 1.108 -0.365 -0.767 0.144 RESID 41 (M): 1.618 0.155 -0.192 -1.322 -1.332 0.365 RESID 42 (S): 1.672 0.182 0.829 0.481 -0.214 -0.200 RESID 43 (T): 0.055 0.014 0.392 0.082 -0.080 0.240 RESID 44 (I): 1.893 0.134 0.807 1.619 1.745 -0.282 RESID 45 (A): 2.149 0.208 -0.469 0.479 0.833 0.370 RESID 46 (Q): -1.409 0.069 0.380 0.787 0.385 0.090 RESID 47 (S): 0.178 0.081 0.761 0.038 -0.099 0.590 RESID 48 (M): 1.015 0.108 -0.498 -0.372 -0.303 0.166 RESID 49 (V): 0.122 -0.273 -0.471 1.147 1.030 -0.504 RESID 50 (Q): 0.157 0.141 0.845 0.828 0.392 -0.209 RESID 51 (S): 0.872 0.088 -0.329 1.182 0.260 0.490 RESID 52 (I): 0.565 -0.010 0.788 -0.632 0.218 0.218 RESID 53 (Q): 0.910 0.002 0.099 0.454 -0.106 -0.036 RESID 54 (S): -1.154 0.125 0.159 -0.578 -0.008 0.425 RESID 55 (L): -0.145 0.124 0.827 -0.354 0.739 -0.447 RESID 56 (A): 1.426 -0.044 1.821 0.231 -0.482 -0.141 RESID 57 (A): 0.761 -0.016 -0.013 0.454 -0.485 0.505 RESID 58 (Q): -2.469 0.076 0.097 -0.050 0.371 -0.586 RESID 59 (G): 1.383 ----- 0.237 0.704 ----- 0.242 RESID 60 (R): 0.303 0.029 0.077 0.847 0.249 -0.391 RESID 61 (T): 1.685 0.442 -0.483 -0.040 -0.598 0.350 RESID 62 (S): -1.036 -0.009 0.242 1.621 -1.093 -0.261 RESID 63 (P): ----- -0.003 ----- 0.365 -0.091 ----- RESID 64 (N): ----- -0.040 ----- 1.666 -0.062 ----- RESID 65 (K): 0.252 -0.113 0.511 0.301 -0.700 0.202 RESID 66 (L): -1.057 -0.064 0.366 0.280 -0.258 -0.482 RESID 67 (Q): 1.077 0.098 0.883 0.219 0.700 0.160 RESID 68 (A): -0.028 -0.033 1.114 0.741 -0.317 0.342 RESID 69 (L): 0.627 -0.028 -0.091 0.629 1.043 0.197 RESID 70 (N): 0.556 -0.245 -0.103 0.296 -0.322 0.248 RESID 71 (M): -1.560 -0.026 -0.648 -0.449 -0.308 0.431 RESID 72 (R): 2.369 -0.067 0.083 -0.484 0.117 0.235 RESID 73 (F): 1.004 0.429 0.473 -1.448 0.713 0.061 RESID 74 (A): -1.816 -0.031 -0.120 0.049 1.919 0.312 RESID 75 (S): 0.460 -0.616 ----- 0.561 -0.624 0.661 RESID 76 (S): -0.504 0.089 ----- 0.664 0.030 0.083 RESID 77 (M): -0.452 -0.025 0.617 1.161 2.331 0.343 RESID 78 (A): -1.577 -0.120 -1.157 -0.036 2.390 0.523 RESID 79 (E): 1.241 -0.216 1.273 1.035 0.213 0.010 RESID 80 (I): -0.215 -0.171 1.051 0.355 -0.476 -0.178 RESID 81 (A): -1.162 -0.295 -1.233 0.399 -0.571 -0.195 RESID 82 (A): -2.871 0.204 -0.279 -0.979 0.379 0.060 RESID 83 (S): -0.365 -0.107 -0.142 2.261 1.399 -0.118 RESID 84 (E): -2.691 0.412 -0.158 -1.454 0.922 0.320 RESID 85 (E): 2.023 0.221 0.650 -0.148 1.194 0.415 RESID 86 (G): -2.560 ----- 1.727 0.902 ----- 0.324 RESID 87 (G): -0.162 ----- 0.614 0.141 ----- 0.824 RESID 88 (G): -2.677 ----- -0.572 0.717 ----- 0.214 RESID 89 (S): 0.847 0.114 -0.366 -0.410 0.007 0.650 RESID 90 (L): 2.355 0.093 0.714 0.290 -0.198 0.009 RESID 91 (S): 2.460 ----- 1.454 -0.220 -0.706 0.215 RESID 92 (T): 4.719 -0.130 -0.417 0.921 -0.537 0.323 RESID 93 (K): -1.604 -0.062 ----- 1.789 1.643 0.154 RESID 94 (T): -2.481 -0.235 0.360 1.289 -0.670 0.542 RESID 95 (S): 2.396 0.044 1.705 0.996 -0.505 0.068 RESID 96 (S): 2.614 0.212 ----- 1.465 0.133 1.173 RESID 97 (I): 0.852 0.017 -0.267 1.055 0.923 0.762 RESID 98 (A): 0.151 -0.147 1.014 1.234 0.212 0.463 RESID 99 (S): 1.000 0.165 0.627 0.669 0.285 0.742 RESID 100 (A): -0.148 0.360 2.324 0.435 0.557 1.023 RESID 101 (M): 0.178 0.052 -1.048 0.946 1.590 0.483 RESID 102 (S): 1.076 0.032 -0.274 1.076 -0.781 -0.000 RESID 103 (N): -2.081 0.024 -0.741 0.372 -0.083 -0.331 RESID 104 (A): 0.096 0.333 1.922 0.054 0.267 0.128 RESID 105 (F): -0.070 -0.137 0.734 2.585 0.622 0.246 RESID 106 (L): 4.756 -0.320 0.008 1.371 -0.080 -0.204 RESID 107 (Q): -2.071 -0.141 -1.049 -0.523 0.634 0.412 RESID 108 (T): -3.897 0.079 0.091 -2.076 0.686 -0.325 RESID 109 (T): 0.542 0.104 -0.134 -0.300 -1.261 0.610 RESID 110 (G): -2.535 ----- -0.947 0.180 ----- -0.164 RESID 111 (V): -2.142 -0.062 -0.818 0.513 1.071 -0.133 RESID 112 (V): 1.248 -0.829 -0.740 2.912 0.959 0.458 RESID 113 (N): ----- 0.036 ----- -1.873 0.016 ----- RESID 114 (Q): -1.747 -0.226 -0.203 -0.749 -0.506 0.247 RESID 115 (P): ----- 0.174 ----- 1.085 0.100 ----- RESID 116 (F): 5.257 -0.469 0.012 2.673 0.550 -0.476 RESID 117 (I): -0.690 -0.665 1.792 2.349 -0.947 -0.308 RESID 118 (N): -0.194 -0.192 -0.965 -0.738 -0.599 0.587 RESID 119 (E): 1.471 -0.109 -0.455 0.063 0.063 0.503 RESID 120 (I): -2.058 -0.246 -0.168 -2.202 -2.307 0.510 RESID 121 (T): -3.384 -0.307 0.087 1.021 0.080 0.728 RESID 122 (Q): 1.922 -0.000 0.205 0.604 -0.034 0.200 RESID 123 (L): -0.046 -0.129 -0.697 0.315 0.867 0.160 RESID 124 (V): -2.596 -0.162 -1.099 0.539 0.766 -0.142 RESID 125 (S): -1.953 -0.103 -1.068 0.976 -0.070 -0.083 RESID 126 (M): -0.519 -0.060 0.527 0.142 -0.011 0.607 RESID 127 (F): -0.210 0.082 0.112 -0.165 0.524 0.153 RESID 128 (A): -1.627 -0.109 -0.808 -0.248 1.240 -0.019 RESID 129 (Q): -2.084 0.109 0.233 -0.566 0.629 -0.097 RESID 130 (A): 1.819 -0.309 1.432 1.635 0.027 0.225 RESID 131 (G): -0.196 ----- -1.411 0.385 ----- 0.408 RESID 132 (M): 2.132 0.058 -0.022 -1.295 -0.575 0.158 RESID 133 (N): 1.538 -0.220 1.417 0.768 -3.123 0.695 RESID 134 (D): -0.557 -0.016 0.617 -0.633 1.113 -0.335 RESID 135 (V): -2.839 -0.132 0.323 -0.065 -0.016 -0.017 RESID 136 (S): 2.705 -0.034 -1.042 -0.702 0.471 -0.112 DATA CS_STAT_INFO N RMS: 2.116 ppm Count: 124 Average Difference: 0.269 +/- 2.107 ppm DATA CS_STAT_INFO HA RMS: 0.214 ppm Count: 140 Average Difference: -0.008 +/- 0.215 ppm DATA CS_STAT_INFO C RMS: 0.933 ppm Count: 120 Average Difference: -0.150 +/- 0.924 ppm DATA CS_STAT_INFO CA RMS: 0.955 ppm Count: 133 Average Difference: -0.262 +/- 0.922 ppm DATA CS_STAT_INFO CB RMS: 0.884 ppm Count: 123 Average Difference: -0.189 +/- 0.867 ppm DATA CS_STAT_INFO HN RMS: 0.401 ppm Count: 124 Average Difference: -0.156 +/- 0.371 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 3 (G): CA 45.200 45.200 45.962 -0.762 RESID 4 (N): N 124.083 124.083 119.559 4.524 RESID 4 (N): HA 4.530 4.530 4.825 -0.295 RESID 4 (N): C 179.449 179.449 174.579 4.870 RESID 4 (N): CA 54.803 54.803 53.417 1.386 RESID 4 (N): CB 41.106 41.106 40.391 0.715 RESID 4 (N): H 7.981 7.981 8.571 -0.590 RESID 6 (H): HA 4.693 4.693 4.876 -0.183 RESID 6 (H): CA 56.115 56.115 54.136 1.979 RESID 6 (H): CB 31.011 31.011 31.136 -0.125 RESID 7 (T): N 115.238 115.238 122.925 -7.687 RESID 7 (T): HA 4.318 4.318 4.239 0.079 RESID 7 (T): C 173.970 173.970 173.728 0.242 RESID 7 (T): CA 62.099 62.099 62.484 -0.385 RESID 7 (T): CB 69.779 69.779 68.776 1.003 RESID 7 (T): H 8.120 8.120 8.542 -0.422 RESID 8 (T): N 115.713 115.713 121.592 -5.879 RESID 8 (T): HA 4.146 4.146 4.281 -0.135 RESID 8 (T): C 172.664 172.664 173.241 -0.577 RESID 8 (T): CA 58.349 58.349 59.063 -0.714 RESID 8 (T): CB 69.219 69.219 71.214 -1.995 RESID 8 (T): H 7.977 7.977 7.727 0.250 RESID 9 (P): HA 3.939 3.939 4.177 -0.238 RESID 9 (P): CA 62.965 62.965 64.028 -1.063 RESID 9 (P): CB 30.610 30.610 30.811 -0.201 RESID 10 (W): N 111.487 111.487 115.000 -3.513 RESID 10 (W): HA 4.899 4.899 4.716 0.183 RESID 10 (W): C 175.817 175.817 176.642 -0.825 RESID 10 (W): CA 54.292 54.292 55.590 -1.298 RESID 10 (W): CB 31.219 31.219 28.869 2.349 RESID 10 (W): H 6.681 6.681 7.217 -0.536 RESID 11 (T): N 106.120 106.120 111.461 -5.341 RESID 11 (T): HA 3.905 3.905 4.195 -0.290 RESID 11 (T): C 173.970 173.970 173.977 -0.007 RESID 11 (T): CA 63.937 63.937 64.391 -0.454 RESID 11 (T): CB 69.242 69.242 69.310 -0.068 RESID 11 (T): H 7.189 7.189 7.460 -0.271 RESID 12 (N): N 116.403 116.403 118.120 -1.717 RESID 12 (N): HA 5.115 5.115 5.187 -0.072 RESID 12 (N): C 172.889 172.889 173.813 -0.924 RESID 12 (N): CA 51.276 51.276 50.989 0.288 RESID 12 (N): CB 40.474 40.474 41.095 -0.621 RESID 12 (N): H 7.282 7.282 7.966 -0.684 RESID 13 (P): HA 4.210 4.210 4.303 -0.093 RESID 13 (P): CA 65.516 65.516 66.291 -0.775 RESID 13 (P): CB 32.418 32.418 31.965 0.453 RESID 14 (G): N 108.796 108.796 106.637 2.159 RESID 14 (G): C 175.952 175.952 176.549 -0.597 RESID 14 (G): CA 47.073 47.073 46.911 0.162 RESID 14 (G): H 8.363 8.363 8.395 -0.032 RESID 15 (L): N 124.473 124.473 123.153 1.320 RESID 15 (L): HA 4.335 4.335 4.124 0.211 RESID 15 (L): C 178.564 178.564 178.760 -0.196 RESID 15 (L): CA 57.402 57.402 56.735 0.667 RESID 15 (L): CB 41.600 41.600 41.513 0.087 RESID 15 (L): H 7.890 7.890 7.885 0.005 RESID 16 (A): N 121.371 121.371 122.043 -0.672 RESID 16 (A): HA 4.000 4.000 4.245 -0.245 RESID 16 (A): C 179.104 179.104 179.753 -0.649 RESID 16 (A): CA 56.360 56.360 55.245 1.115 RESID 16 (A): CB 19.351 19.351 18.742 0.609 RESID 16 (A): H 8.429 8.429 8.337 0.092 RESID 17 (E): N 117.199 117.199 118.234 -1.035 RESID 17 (E): HA 3.964 3.964 3.997 -0.033 RESID 17 (E): C 177.993 177.993 179.061 -1.068 RESID 17 (E): CA 59.543 59.543 59.376 0.167 RESID 17 (E): CB 29.932 29.932 29.309 0.623 RESID 17 (E): H 8.030 8.030 8.569 -0.539 RESID 18 (N): N 118.433 118.433 118.838 -0.405 RESID 18 (N): HA 4.546 4.546 4.580 -0.034 RESID 18 (N): C 178.347 178.347 177.455 0.892 RESID 18 (N): CA 56.226 56.226 56.553 -0.327 RESID 18 (N): CB 38.124 38.124 38.786 -0.662 RESID 18 (N): H 8.075 8.075 8.037 0.038 RESID 19 (F): N 122.078 122.078 123.930 -1.852 RESID 19 (F): HA 3.881 3.881 4.307 -0.426 RESID 19 (F): C 176.837 176.837 177.294 -0.457 RESID 19 (F): CA 62.230 62.230 61.740 0.490 RESID 19 (F): CB 39.450 39.450 39.269 0.181 RESID 19 (F): H 9.623 9.623 8.658 0.965 RESID 20 (M): N 118.264 118.264 117.700 0.564 RESID 20 (M): HA 4.424 4.424 4.054 0.370 RESID 20 (M): C 178.924 178.924 178.775 0.149 RESID 20 (M): CA 57.480 57.480 57.289 0.191 RESID 20 (M): CB 31.929 31.929 31.110 0.819 RESID 20 (M): H 8.865 8.865 8.450 0.415 RESID 21 (N): N 118.455 118.455 119.156 -0.701 RESID 21 (N): HA 4.542 4.542 4.416 0.126 RESID 21 (N): C 178.249 178.249 177.766 0.483 RESID 21 (N): CA 56.305 56.305 57.106 -0.801 RESID 21 (N): CB 37.916 37.916 38.810 -0.894 RESID 21 (N): H 8.453 8.453 8.733 -0.280 RESID 22 (S): N 116.036 116.036 115.588 0.448 RESID 22 (S): HA 4.196 4.196 4.213 -0.017 RESID 22 (S): C 178.143 178.143 176.382 1.761 RESID 22 (S): CA 62.256 62.256 61.580 0.677 RESID 22 (S): CB 62.870 62.870 63.167 -0.297 RESID 22 (S): H 7.959 7.959 8.185 -0.226 RESID 23 (F): N 124.987 124.987 124.745 0.242 RESID 23 (F): HA 4.005 4.005 4.116 -0.111 RESID 23 (F): C 175.652 175.652 176.789 -1.137 RESID 23 (F): CA 60.525 60.525 61.058 -0.533 RESID 23 (F): CB 38.899 38.899 39.069 -0.170 RESID 23 (F): H 9.045 9.045 8.244 0.801 RESID 24 (M): N 117.260 117.260 116.937 0.323 RESID 24 (M): HA 4.040 4.040 3.886 0.154 RESID 24 (M): C 179.797 179.797 178.551 1.246 RESID 24 (M): CA 56.047 56.047 58.134 -2.087 RESID 24 (M): CB 30.308 30.308 31.472 -1.164 RESID 24 (M): H 8.302 8.302 8.317 -0.015 RESID 25 (Q): N 120.167 120.167 118.082 2.085 RESID 25 (Q): HA 3.985 3.985 4.056 -0.071 RESID 25 (Q): C 179.870 179.870 178.769 1.101 RESID 25 (Q): CA 59.136 59.136 58.576 0.560 RESID 25 (Q): CB 28.234 28.234 28.090 0.144 RESID 25 (Q): H 8.038 8.038 7.894 0.144 RESID 26 (G): N 107.636 107.636 105.972 1.664 RESID 26 (G): C 176.387 176.387 176.546 -0.159 RESID 26 (G): CA 46.911 46.911 45.464 1.447 RESID 26 (G): H 8.095 8.095 7.674 0.421 RESID 27 (L): N 122.877 122.877 124.403 -1.526 RESID 27 (L): HA 3.783 3.783 4.046 -0.263 RESID 27 (L): C 178.564 178.564 178.759 -0.195 RESID 27 (L): CA 57.262 57.262 56.875 0.387 RESID 27 (L): CB 42.076 42.076 41.029 1.047 RESID 27 (L): H 8.369 8.369 8.040 0.329 RESID 28 (S): N 109.474 109.474 112.567 -3.093 RESID 28 (S): HA 4.138 4.138 4.261 -0.123 RESID 28 (S): C 174.421 174.421 175.553 -1.132 RESID 28 (S): CA 61.153 61.153 60.499 0.654 RESID 28 (S): CB 63.320 63.320 62.995 0.325 RESID 28 (S): H 7.527 7.527 8.079 -0.552 RESID 29 (S): N 114.550 114.550 115.518 -0.968 RESID 29 (S): HA 4.734 4.734 4.484 0.250 RESID 29 (S): C 173.970 173.970 173.959 0.011 RESID 29 (S): CA 57.927 57.927 58.234 -0.307 RESID 29 (S): CB 64.500 64.500 63.825 0.675 RESID 29 (S): H 7.449 7.449 7.628 -0.179 RESID 30 (M): N 122.420 122.420 122.495 -0.075 RESID 30 (M): HA 4.952 4.952 4.914 0.038 RESID 30 (M): C 174.195 174.195 175.016 -0.821 RESID 30 (M): CA 53.638 53.638 51.966 1.672 RESID 30 (M): CB 32.305 32.305 31.433 0.872 RESID 30 (M): H 7.674 7.674 7.515 0.159 RESID 31 (P): HA 4.669 4.669 4.547 0.122 RESID 31 (P): CA 62.880 62.880 63.829 -0.949 RESID 31 (P): CB 32.742 32.742 31.957 0.785 RESID 32 (G): N 106.222 106.222 106.740 -0.518 RESID 32 (G): C 172.454 172.454 172.946 -0.492 RESID 32 (G): CA 45.608 45.608 45.438 0.170 RESID 32 (G): H 8.415 8.415 8.391 0.024 RESID 33 (F): N 116.404 116.404 116.757 -0.353 RESID 33 (F): HA 5.167 5.167 5.207 -0.040 RESID 33 (F): C 176.387 176.387 174.939 1.448 RESID 33 (F): CA 56.750 56.750 56.830 -0.080 RESID 33 (F): CB 42.080 42.080 42.849 -0.769 RESID 33 (F): H 7.871 7.871 7.401 0.470 RESID 34 (T): N 113.684 113.684 114.808 -1.124 RESID 34 (T): HA 4.545 4.545 4.581 -0.036 RESID 34 (T): C 175.066 175.066 175.931 -0.865 RESID 34 (T): CA 60.339 60.339 59.673 0.666 RESID 34 (T): CB 70.381 70.381 70.913 -0.532 RESID 34 (T): H 8.899 8.899 8.367 0.532 RESID 35 (A): N 122.927 122.927 125.652 -2.725 RESID 35 (A): HA 4.092 4.092 4.222 -0.130 RESID 35 (A): C 180.755 180.755 179.712 1.043 RESID 35 (A): CA 55.827 55.827 55.469 0.358 RESID 35 (A): CB 18.098 18.098 18.691 -0.593 RESID 35 (A): H 8.864 8.864 8.686 0.178 RESID 36 (S): N 112.708 112.708 112.772 -0.064 RESID 36 (S): HA 4.276 4.276 4.136 0.140 RESID 36 (S): C 177.033 177.033 176.793 0.240 RESID 36 (S): CA 61.403 61.403 61.300 0.103 RESID 36 (S): CB 62.371 62.371 62.944 -0.573 RESID 36 (S): H 8.389 8.389 8.393 -0.004 RESID 37 (Q): N 121.595 121.595 120.691 0.904 RESID 37 (Q): HA 4.272 4.272 4.163 0.109 RESID 37 (Q): C 179.149 179.149 178.371 0.778 RESID 37 (Q): CA 58.638 58.638 58.574 0.064 RESID 37 (Q): CB 29.123 29.123 28.924 0.199 RESID 37 (Q): H 7.621 7.621 7.525 0.096 RESID 38 (L): N 119.852 119.852 121.411 -1.559 RESID 38 (L): HA 3.838 3.838 3.877 -0.039 RESID 38 (L): C 179.675 179.675 178.854 0.821 RESID 38 (L): CA 57.929 57.929 58.223 -0.294 RESID 38 (L): CB 40.918 40.918 41.556 -0.638 RESID 38 (L): H 8.341 8.341 8.359 -0.018 RESID 39 (D): N 122.065 122.065 119.108 2.957 RESID 39 (D): HA 4.439 4.439 4.286 0.153 RESID 39 (D): C 179.224 179.224 178.001 1.223 RESID 39 (D): CA 57.710 57.710 57.905 -0.195 RESID 39 (D): CB 40.245 40.245 40.751 -0.506 RESID 39 (D): H 7.955 7.955 8.300 -0.345 RESID 40 (D): N 121.957 121.957 120.299 1.658 RESID 40 (D): HA 4.483 4.483 4.437 0.046 RESID 40 (D): C 179.600 179.600 178.355 1.245 RESID 40 (D): CA 57.745 57.745 57.162 0.583 RESID 40 (D): CB 40.190 40.190 40.934 -0.744 RESID 40 (D): H 8.022 8.022 7.469 0.553 RESID 41 (M): N 121.160 121.160 119.158 2.002 RESID 41 (M): HA 4.204 4.204 4.069 0.135 RESID 41 (M): C 177.693 177.693 178.984 -1.291 RESID 41 (M): CA 57.634 57.634 58.344 -0.710 RESID 41 (M): CB 31.422 31.422 31.693 -0.271 RESID 41 (M): H 8.668 8.668 8.358 0.310 RESID 42 (S): N 116.421 116.421 115.495 0.926 RESID 42 (S): HA 4.304 4.304 4.286 0.018 RESID 42 (S): C 177.483 177.483 177.120 0.363 RESID 42 (S): CA 62.075 62.075 61.991 0.084 RESID 42 (S): CB 62.765 62.765 62.420 0.345 RESID 42 (S): H 8.375 8.375 8.803 -0.428 RESID 43 (T): N 118.797 118.797 119.410 -0.613 RESID 43 (T): HA 4.042 4.042 4.088 -0.046 RESID 43 (T): C 177.258 177.258 176.722 0.536 RESID 43 (T): CA 66.584 66.584 66.800 -0.216 RESID 43 (T): CB 68.490 68.490 68.648 -0.158 RESID 43 (T): H 7.928 7.928 7.709 0.219 RESID 44 (I): N 122.960 122.960 121.130 1.830 RESID 44 (I): HA 3.930 3.930 3.781 0.149 RESID 44 (I): C 178.564 178.564 177.728 0.836 RESID 44 (I): CA 64.483 64.483 62.831 1.651 RESID 44 (I): CB 38.015 38.015 36.463 1.552 RESID 44 (I): H 7.863 7.863 8.260 -0.397 RESID 45 (A): N 124.792 124.792 122.732 2.060 RESID 45 (A): HA 4.122 4.122 4.026 0.096 RESID 45 (A): C 179.404 179.404 179.846 -0.442 RESID 45 (A): CA 56.009 56.009 55.245 0.764 RESID 45 (A): CB 18.908 18.908 18.422 0.486 RESID 45 (A): H 8.853 8.853 8.539 0.314 RESID 46 (Q): N 116.307 116.307 117.011 -0.704 RESID 46 (Q): HA 4.068 4.068 4.057 0.011 RESID 46 (Q): C 179.014 179.014 178.618 0.396 RESID 46 (Q): CA 58.903 58.903 58.227 0.676 RESID 46 (Q): CB 28.250 28.250 27.847 0.403 RESID 46 (Q): H 8.238 8.238 8.286 -0.048 RESID 47 (S): N 115.959 115.959 115.530 0.429 RESID 47 (S): HA 4.261 4.261 4.125 0.136 RESID 47 (S): C 177.483 177.483 176.338 1.145 RESID 47 (S): CA 61.526 61.526 61.949 -0.423 RESID 47 (S): CB 62.842 62.842 62.706 0.136 RESID 47 (S): H 8.223 8.223 7.466 0.757 RESID 48 (M): N 121.963 121.963 120.853 1.110 RESID 48 (M): HA 4.110 4.110 4.059 0.051 RESID 48 (M): C 177.798 177.798 178.281 -0.483 RESID 48 (M): CA 57.531 57.531 59.531 -2.000 RESID 48 (M): CB 31.169 31.169 32.706 -1.537 RESID 48 (M): H 8.245 8.245 7.616 0.629 RESID 49 (V): N 119.045 119.045 120.581 -1.536 RESID 49 (V): HA 3.300 3.300 3.522 -0.222 RESID 49 (V): C 177.910 177.910 178.328 -0.418 RESID 49 (V): CA 67.811 67.811 66.955 0.856 RESID 49 (V): CB 31.370 31.370 31.416 -0.045 RESID 49 (V): H 7.809 7.809 8.280 -0.471 RESID 50 (Q): N 118.357 118.357 118.215 0.142 RESID 50 (Q): HA 4.091 4.091 4.048 0.043 RESID 50 (Q): C 179.449 179.449 178.706 0.743 RESID 50 (Q): CA 59.056 59.056 59.044 0.012 RESID 50 (Q): CB 28.020 28.020 28.127 -0.106 RESID 50 (Q): H 8.225 8.225 8.514 -0.289 RESID 51 (S): N 117.253 117.253 115.405 1.848 RESID 51 (S): HA 4.235 4.235 4.239 -0.004 RESID 51 (S): C 176.374 176.374 176.560 -0.186 RESID 51 (S): CA 62.752 62.752 62.106 0.646 RESID 51 (S): CB 62.963 62.963 62.862 0.101 RESID 51 (S): H 8.328 8.328 7.427 0.901 RESID 52 (I): N 123.114 123.114 122.382 0.732 RESID 52 (I): HA 3.599 3.599 3.658 -0.059 RESID 52 (I): C 178.684 178.684 177.426 1.258 RESID 52 (I): CA 64.736 64.736 65.063 -0.327 RESID 52 (I): CB 37.838 37.838 37.365 0.473 RESID 52 (I): H 8.147 8.147 8.164 -0.017 RESID 53 (Q): N 120.011 120.011 119.128 0.883 RESID 53 (Q): HA 3.946 3.946 3.999 -0.053 RESID 53 (Q): C 179.014 179.014 178.832 0.182 RESID 53 (Q): CA 59.501 59.501 58.751 0.750 RESID 53 (Q): CB 27.901 27.901 27.974 -0.073 RESID 53 (Q): H 8.583 8.583 7.990 0.593 RESID 54 (S): N 115.479 115.479 115.852 -0.373 RESID 54 (S): HA 4.302 4.302 4.244 0.058 RESID 54 (S): C 176.822 176.822 176.686 0.136 RESID 54 (S): CA 61.492 61.492 61.585 -0.093 RESID 54 (S): CB 62.880 62.880 62.924 -0.044 RESID 54 (S): H 8.271 8.271 7.516 0.755 RESID 55 (L): N 121.519 121.519 121.911 -0.392 RESID 55 (L): HA 4.068 4.068 4.039 0.029 RESID 55 (L): C 179.434 179.434 178.804 0.630 RESID 55 (L): CA 57.793 57.793 57.959 -0.166 RESID 55 (L): CB 42.245 42.245 41.452 0.793 RESID 55 (L): H 7.974 7.974 7.919 0.055 RESID 56 (A): N 121.040 121.040 118.737 2.303 RESID 56 (A): HA 4.228 4.228 4.211 0.017 RESID 56 (A): C 180.530 180.530 178.026 2.504 RESID 56 (A): CA 54.331 54.331 54.054 0.277 RESID 56 (A): CB 18.075 18.075 18.731 -0.656 RESID 56 (A): H 8.032 8.032 7.937 0.095 RESID 57 (A): N 121.325 121.325 121.257 0.068 RESID 57 (A): HA 4.219 4.219 4.250 -0.031 RESID 57 (A): C 179.344 179.344 179.391 -0.047 RESID 57 (A): CA 54.446 54.446 53.413 1.034 RESID 57 (A): CB 18.470 18.470 19.701 -1.231 RESID 57 (A): H 8.030 8.030 7.611 0.419 RESID 58 (Q): N 114.257 114.257 117.286 -3.029 RESID 58 (Q): HA 4.356 4.356 4.225 0.131 RESID 58 (Q): C 176.612 176.612 176.935 -0.323 RESID 58 (Q): CA 55.957 55.957 56.710 -0.753 RESID 58 (Q): CB 29.767 29.767 29.573 0.195 RESID 58 (Q): H 7.751 7.751 8.403 -0.652 RESID 59 (G): N 108.304 108.304 106.960 1.344 RESID 59 (G): C 174.856 174.856 174.389 0.467 RESID 59 (G): CA 46.197 46.197 45.535 0.662 RESID 59 (G): H 7.910 7.910 8.145 -0.235 RESID 60 (R): N 118.258 118.258 118.543 -0.285 RESID 60 (R): HA 4.553 4.553 4.685 -0.132 RESID 60 (R): C 175.847 175.847 176.834 -0.987 RESID 60 (R): CA 55.658 55.658 54.184 1.474 RESID 60 (R): CB 31.714 31.714 30.938 0.776 RESID 60 (R): H 8.108 8.108 7.721 0.387 RESID 61 (T): N 115.924 115.924 115.507 0.417 RESID 61 (T): HA 4.785 4.785 3.960 0.825 RESID 61 (T): C 173.654 173.654 174.354 -0.700 RESID 61 (T): CA 63.140 63.140 65.901 -2.761 RESID 61 (T): CB 68.602 68.602 68.859 -0.257 RESID 61 (T): H 7.970 7.970 8.125 -0.155 RESID 62 (S): N 119.666 119.666 113.607 6.059 RESID 62 (S): HA 4.902 4.902 4.257 0.645 RESID 62 (S): C 173.207 173.207 173.284 -0.077 RESID 62 (S): CA 56.193 56.193 59.110 -2.917 RESID 62 (S): CB 63.781 63.781 61.614 2.167 RESID 62 (S): H 7.788 7.788 8.055 -0.267 RESID 63 (P): HA 4.313 4.313 4.502 -0.189 RESID 63 (P): CA 65.746 65.746 64.775 0.971 RESID 63 (P): CB 32.147 32.147 31.757 0.390 RESID 64 (N): HA 4.550 4.550 4.494 0.056 RESID 64 (N): CA 56.202 56.202 56.781 -0.578 RESID 64 (N): CB 38.000 38.000 38.116 -0.116 RESID 65 (K): N 120.530 120.530 121.095 -0.565 RESID 65 (K): HA 4.197 4.197 4.050 0.147 RESID 65 (K): C 178.999 178.999 178.742 0.257 RESID 65 (K): CA 58.250 58.250 59.152 -0.902 RESID 65 (K): CB 32.498 32.498 32.047 0.451 RESID 65 (K): H 7.770 7.770 7.581 0.189 RESID 66 (L): N 118.804 118.804 118.891 -0.087 RESID 66 (L): HA 4.070 4.070 4.186 -0.117 RESID 66 (L): C 178.928 178.928 178.636 0.292 RESID 66 (L): CA 57.928 57.928 57.533 0.395 RESID 66 (L): CB 41.329 41.329 41.303 0.026 RESID 66 (L): H 7.932 7.932 7.620 0.312 RESID 67 (Q): N 119.307 119.307 118.513 0.794 RESID 67 (Q): HA 4.224 4.224 4.138 0.086 RESID 67 (Q): C 178.789 178.789 178.048 0.741 RESID 67 (Q): CA 58.862 58.862 58.729 0.133 RESID 67 (Q): CB 28.052 28.052 29.196 -1.144 RESID 67 (Q): H 8.160 8.160 7.793 0.367 RESID 68 (A): N 122.124 122.124 122.140 -0.016 RESID 68 (A): HA 4.190 4.190 4.122 0.068 RESID 68 (A): C 180.320 180.320 179.430 0.890 RESID 68 (A): CA 55.282 55.282 54.866 0.416 RESID 68 (A): CB 18.251 18.251 18.652 -0.401 RESID 68 (A): H 7.844 7.844 7.956 -0.112 RESID 69 (L): N 119.481 119.481 116.557 2.924 RESID 69 (L): HA 3.912 3.912 4.017 -0.105 RESID 69 (L): C 178.864 178.864 177.748 1.116 RESID 69 (L): CA 57.904 57.904 56.159 1.745 RESID 69 (L): CB 41.052 41.052 40.759 0.293 RESID 69 (L): H 7.819 7.819 8.584 -0.765 RESID 70 (N): N 119.633 119.633 118.664 0.969 RESID 70 (N): HA 4.553 4.553 4.796 -0.243 RESID 70 (N): C 177.483 177.483 176.830 0.653 RESID 70 (N): CA 57.125 57.125 56.242 0.883 RESID 70 (N): CB 38.392 38.392 39.500 -1.108 RESID 70 (N): H 8.265 8.265 7.992 0.273 RESID 71 (M): N 118.024 118.024 120.215 -2.191 RESID 71 (M): HA 4.201 4.201 4.339 -0.138 RESID 71 (M): C 178.279 178.279 178.216 0.063 RESID 71 (M): CA 59.445 59.445 59.561 -0.116 RESID 71 (M): CB 32.313 32.313 32.698 -0.385 RESID 71 (M): H 8.098 8.098 7.536 0.562 RESID 72 (R): N 121.985 121.985 118.869 3.116 RESID 72 (R): HA 3.981 3.981 4.005 -0.024 RESID 72 (R): C 179.059 179.059 178.809 0.250 RESID 72 (R): CA 59.058 59.058 59.215 -0.157 RESID 72 (R): CB 30.120 30.120 29.863 0.258 RESID 72 (R): H 8.292 8.292 8.396 -0.104 RESID 73 (F): N 122.085 122.085 120.052 2.033 RESID 73 (F): HA 4.529 4.529 4.113 0.416 RESID 73 (F): C 177.258 177.258 176.327 0.931 RESID 73 (F): CA 59.248 59.248 60.634 -1.386 RESID 73 (F): CB 39.527 39.527 38.632 0.895 RESID 73 (F): H 8.703 8.703 7.956 0.747 RESID 74 (A): N 119.273 119.273 120.515 -1.242 RESID 74 (A): HA 3.764 3.764 3.688 0.076 RESID 74 (A): C 179.374 179.374 179.475 -0.101 RESID 74 (A): CA 55.324 55.324 54.960 0.364 RESID 74 (A): CB 20.509 20.509 18.435 2.074 RESID 74 (A): H 8.598 8.598 7.684 0.913 RESID 75 (S): N 113.611 113.611 112.903 0.708 RESID 75 (S): HA 3.636 3.636 4.154 -0.518 RESID 75 (S): CA 61.936 61.936 61.262 0.674 RESID 75 (S): CB 61.869 61.869 62.447 -0.577 RESID 75 (S): H 8.780 8.780 8.141 0.639 RESID 76 (S): N 119.013 119.013 120.195 -1.182 RESID 76 (S): HA 4.310 4.310 4.219 0.091 RESID 76 (S): CA 62.536 62.536 61.790 0.746 RESID 76 (S): CB 62.943 62.943 63.040 -0.097 RESID 76 (S): H 8.210 8.210 7.613 0.597 RESID 77 (M): N 120.105 120.105 120.698 -0.593 RESID 77 (M): HA 4.027 4.027 4.240 -0.213 RESID 77 (M): C 178.354 178.354 178.014 0.340 RESID 77 (M): CA 59.954 59.954 57.988 1.966 RESID 77 (M): CB 34.616 34.616 32.306 2.310 RESID 77 (M): H 8.005 8.005 7.450 0.555 RESID 78 (A): N 121.530 121.530 123.157 -1.627 RESID 78 (A): HA 3.933 3.933 3.999 -0.066 RESID 78 (A): C 178.354 178.354 179.634 -1.280 RESID 78 (A): CA 55.427 55.427 55.568 -0.141 RESID 78 (A): CB 20.344 20.344 17.980 2.364 RESID 78 (A): H 8.550 8.550 7.952 0.598 RESID 79 (E): N 117.137 117.137 118.573 -1.436 RESID 79 (E): HA 3.919 3.919 3.973 -0.054 RESID 79 (E): C 178.894 178.894 179.129 -0.235 RESID 79 (E): CA 59.445 59.445 59.375 0.070 RESID 79 (E): CB 29.895 29.895 29.680 0.215 RESID 79 (E): H 7.737 7.737 7.781 -0.044 RESID 80 (I): N 118.063 118.063 119.371 -1.308 RESID 80 (I): HA 3.932 3.932 3.750 0.182 RESID 80 (I): C 179.014 179.014 178.745 0.269 RESID 80 (I): CA 63.727 63.727 64.825 -1.097 RESID 80 (I): CB 38.208 38.208 37.810 0.398 RESID 80 (I): H 7.239 7.239 7.346 -0.107 RESID 81 (A): N 121.494 121.494 122.662 -1.168 RESID 81 (A): HA 3.961 3.961 4.328 -0.367 RESID 81 (A): C 177.258 177.258 179.180 -1.922 RESID 81 (A): CA 54.668 54.668 54.754 -0.086 RESID 81 (A): CB 17.887 17.887 18.673 -0.786 RESID 81 (A): H 8.495 8.495 8.587 -0.092 RESID 82 (A): N 116.416 116.416 117.829 -1.413 RESID 82 (A): HA 4.316 4.316 4.249 0.067 RESID 82 (A): C 177.693 177.693 177.706 -0.013 RESID 82 (A): CA 52.630 52.630 52.890 -0.260 RESID 82 (A): CB 19.224 19.224 18.254 0.970 RESID 82 (A): H 8.034 8.034 8.148 -0.114 RESID 83 (S): N 112.672 112.672 113.755 -1.083 RESID 83 (S): HA 4.299 4.299 4.287 0.012 RESID 83 (S): C 174.856 174.856 174.586 0.270 RESID 83 (S): CA 59.329 59.329 58.999 0.330 RESID 83 (S): CB 63.943 63.943 63.717 0.226 RESID 83 (S): H 7.437 7.437 7.447 -0.010 RESID 84 (E): N 122.890 122.890 119.261 3.629 RESID 84 (E): HA 4.420 4.420 3.922 0.498 RESID 84 (E): C 176.597 176.597 174.766 1.831 RESID 84 (E): CA 56.586 56.586 57.434 -0.848 RESID 84 (E): CB 30.648 30.648 28.696 1.952 RESID 84 (E): H 8.245 8.245 7.656 0.589 RESID 85 (E): N 122.062 122.062 124.982 -2.920 RESID 85 (E): HA 4.285 4.285 4.468 -0.183 RESID 85 (E): C 177.258 177.258 176.696 0.562 RESID 85 (E): CA 57.128 57.128 55.860 1.268 RESID 85 (E): CB 30.121 30.121 31.678 -1.557 RESID 85 (E): H 8.477 8.477 8.277 0.200 RESID 86 (G): N 110.431 110.431 114.036 -3.605 RESID 86 (G): C 174.856 174.856 173.846 1.010 RESID 86 (G): CA 45.654 45.654 45.240 0.414 RESID 86 (G): H 8.563 8.563 8.616 -0.053 RESID 87 (G): N 108.508 108.508 108.677 -0.169 RESID 87 (G): C 174.436 174.436 172.391 2.045 RESID 87 (G): CA 45.396 45.396 44.741 0.655 RESID 87 (G): H 8.274 8.274 8.012 0.262 RESID 88 (G): N 107.821 107.821 107.288 0.533 RESID 88 (G): C 173.325 173.325 174.056 -0.731 RESID 88 (G): CA 44.814 44.814 44.752 0.062 RESID 88 (G): H 8.105 8.105 8.200 -0.095 RESID 89 (S): N 115.747 115.747 118.577 -2.830 RESID 89 (S): HA 4.582 4.582 4.514 0.068 RESID 89 (S): C 175.066 175.066 175.751 -0.685 RESID 89 (S): CA 57.256 57.256 56.202 1.054 RESID 89 (S): CB 65.130 65.130 64.422 0.708 RESID 89 (S): H 8.476 8.476 7.977 0.499 RESID 90 (L): N 124.735 124.735 122.081 2.654 RESID 90 (L): HA 4.106 4.106 4.164 -0.058 RESID 90 (L): C 179.434 179.434 178.306 1.128 RESID 90 (L): CA 58.434 58.434 57.678 0.756 RESID 90 (L): CB 41.377 41.377 41.837 -0.461 RESID 90 (L): H 8.860 8.860 8.858 0.002 RESID 91 (S): N 113.851 113.851 113.412 0.439 RESID 91 (S): C 177.325 177.325 175.694 1.631 RESID 91 (S): CA 61.261 61.261 61.612 -0.351 RESID 91 (S): CB 62.010 62.010 62.784 -0.774 RESID 91 (S): H 8.537 8.537 8.054 0.483 RESID 92 (T): N 120.889 120.889 117.879 3.010 RESID 92 (T): HA 3.993 3.993 4.220 -0.227 RESID 92 (T): C 176.162 176.162 176.743 -0.581 RESID 92 (T): CA 66.467 66.467 65.467 1.000 RESID 92 (T): CB 68.285 68.285 68.746 -0.460 RESID 92 (T): H 7.795 7.795 7.481 0.314 RESID 93 (K): N 120.210 120.210 122.567 -2.357 RESID 93 (K): HA 3.798 3.798 3.731 0.067 RESID 93 (K): CA 61.044 61.044 59.959 1.085 RESID 93 (K): CB 33.470 33.470 32.101 1.369 RESID 93 (K): H 8.098 8.098 8.020 0.078 RESID 94 (T): N 111.485 111.485 113.083 -1.598 RESID 94 (T): HA 3.936 3.936 4.102 -0.166 RESID 94 (T): C 177.033 177.033 176.752 0.281 RESID 94 (T): CA 66.974 66.974 66.600 0.374 RESID 94 (T): CB 68.013 68.013 68.115 -0.102 RESID 94 (T): H 8.891 8.891 8.291 0.600 RESID 95 (S): N 118.938 118.938 118.677 0.261 RESID 95 (S): HA 4.394 4.394 4.201 0.193 RESID 95 (S): C 177.828 177.828 176.916 0.912 RESID 95 (S): CA 61.990 61.990 61.311 0.679 RESID 95 (S): CB 62.580 62.580 62.733 -0.153 RESID 95 (S): H 8.118 8.118 7.901 0.217 RESID 96 (S): N 121.520 121.520 118.856 2.664 RESID 96 (S): HA 4.457 4.457 4.231 0.226 RESID 96 (S): CA 62.695 62.695 62.395 0.300 RESID 96 (S): CB 62.796 62.796 63.059 -0.263 RESID 96 (S): H 8.603 8.603 7.695 0.908 RESID 97 (I): N 122.420 122.420 122.201 0.219 RESID 97 (I): HA 3.792 3.792 3.749 0.043 RESID 97 (I): C 177.693 177.693 177.967 -0.274 RESID 97 (I): CA 66.722 66.722 65.732 0.990 RESID 97 (I): CB 38.645 38.645 37.830 0.815 RESID 97 (I): H 8.516 8.516 7.929 0.587 RESID 98 (A): N 122.031 122.031 122.149 -0.118 RESID 98 (A): HA 4.063 4.063 4.146 -0.083 RESID 98 (A): C 180.740 180.740 179.724 1.016 RESID 98 (A): CA 56.158 56.158 54.987 1.171 RESID 98 (A): CB 18.347 18.347 18.147 0.200 RESID 98 (A): H 8.437 8.437 7.951 0.486 RESID 99 (S): N 115.676 115.676 114.395 1.281 RESID 99 (S): HA 4.369 4.369 4.200 0.169 RESID 99 (S): C 177.168 177.168 176.609 0.559 RESID 99 (S): CA 61.959 61.959 61.306 0.653 RESID 99 (S): CB 63.160 63.160 62.914 0.246 RESID 99 (S): H 8.611 8.611 8.260 0.351 RESID 100 (A): N 124.275 124.275 124.405 -0.130 RESID 100 (A): HA 4.243 4.243 4.037 0.206 RESID 100 (A): C 181.851 181.851 179.581 2.270 RESID 100 (A): CA 55.321 55.321 54.918 0.403 RESID 100 (A): CB 18.479 18.479 18.332 0.147 RESID 100 (A): H 8.973 8.973 7.671 1.302 RESID 101 (M): N 118.986 118.986 118.984 0.002 RESID 101 (M): HA 4.063 4.063 4.124 -0.061 RESID 101 (M): C 177.483 177.483 178.707 -1.224 RESID 101 (M): CA 60.999 60.999 60.133 0.866 RESID 101 (M): CB 34.583 34.583 32.914 1.669 RESID 101 (M): H 9.072 9.072 8.734 0.338 RESID 102 (S): N 116.650 116.650 114.854 1.796 RESID 102 (S): HA 4.370 4.370 4.163 0.207 RESID 102 (S): C 176.357 176.357 176.697 -0.340 RESID 102 (S): CA 63.278 63.278 62.288 0.990 RESID 102 (S): CB 62.523 62.523 63.276 -0.753 RESID 102 (S): H 8.673 8.673 8.644 0.029 RESID 103 (N): N 118.060 118.060 119.920 -1.860 RESID 103 (N): HA 4.477 4.477 4.513 -0.036 RESID 103 (N): C 176.603 176.603 177.398 -0.795 RESID 103 (N): CA 56.564 56.564 55.812 0.752 RESID 103 (N): CB 38.362 38.362 38.392 -0.030 RESID 103 (N): H 8.098 8.098 8.030 0.068 RESID 104 (A): N 122.235 122.235 122.357 -0.122 RESID 104 (A): HA 4.255 4.255 4.049 0.206 RESID 104 (A): C 181.701 181.701 179.852 1.849 RESID 104 (A): CA 54.815 54.815 55.027 -0.212 RESID 104 (A): CB 18.177 18.177 18.286 -0.109 RESID 104 (A): H 7.919 7.919 8.038 -0.119 RESID 105 (F): N 119.159 119.159 120.347 -1.188 RESID 105 (F): HA 4.401 4.401 4.660 -0.259 RESID 105 (F): C 179.224 179.224 177.716 1.508 RESID 105 (F): CA 63.744 63.744 60.346 3.397 RESID 105 (F): CB 39.417 39.417 39.755 -0.338 RESID 105 (F): H 8.615 8.615 8.547 0.068 RESID 106 (L): N 121.765 121.765 119.070 2.695 RESID 106 (L): HA 3.741 3.741 4.073 -0.332 RESID 106 (L): C 179.074 179.074 178.408 0.666 RESID 106 (L): CA 59.086 59.086 58.056 1.030 RESID 106 (L): CB 41.265 41.265 41.787 -0.522 RESID 106 (L): H 8.259 8.259 8.083 0.176 RESID 107 (Q): N 114.755 114.755 116.616 -1.861 RESID 107 (Q): HA 4.189 4.189 4.333 -0.144 RESID 107 (Q): C 176.822 176.822 177.119 -0.297 RESID 107 (Q): CA 57.461 57.461 57.652 -0.191 RESID 107 (Q): CB 29.393 29.393 28.489 0.903 RESID 107 (Q): H 8.176 8.176 7.851 0.325 RESID 108 (T): N 108.074 108.074 110.655 -2.581 RESID 108 (T): HA 4.517 4.517 4.322 0.195 RESID 108 (T): C 175.952 175.952 175.623 0.329 RESID 108 (T): CA 62.526 62.526 64.122 -1.596 RESID 108 (T): CB 70.320 70.320 69.216 1.104 RESID 108 (T): H 7.740 7.740 7.134 0.606 RESID 109 (T): N 113.029 113.029 113.512 -0.483 RESID 109 (T): HA 4.620 4.620 4.277 0.343 RESID 109 (T): C 176.162 176.162 175.501 0.661 RESID 109 (T): CA 62.255 62.255 61.277 0.978 RESID 109 (T): CB 70.768 70.768 69.440 1.328 RESID 109 (T): H 8.869 8.869 7.439 1.430 RESID 110 (G): N 109.433 109.433 110.444 -1.011 RESID 110 (G): C 172.889 172.889 173.529 -0.640 RESID 110 (G): CA 45.555 45.555 45.667 -0.112 RESID 110 (G): H 8.298 8.298 7.734 0.564 RESID 111 (V): N 119.167 119.167 120.011 -0.844 RESID 111 (V): HA 4.266 4.266 4.289 -0.023 RESID 111 (V): C 174.421 174.421 175.194 -0.773 RESID 111 (V): CA 60.783 60.783 60.102 0.681 RESID 111 (V): CB 35.394 35.394 34.730 0.664 RESID 111 (V): H 7.786 7.786 7.179 0.607 RESID 112 (V): N 124.920 124.920 123.029 1.891 RESID 112 (V): HA 3.251 3.251 4.330 -1.079 RESID 112 (V): C 174.646 174.646 175.546 -0.900 RESID 112 (V): CA 64.409 64.409 61.538 2.871 RESID 112 (V): CB 32.626 32.626 32.289 0.337 RESID 112 (V): H 8.721 8.721 8.315 0.406 RESID 113 (N): HA 4.505 4.505 4.739 -0.234 RESID 113 (N): CA 50.080 50.080 51.895 -1.815 RESID 113 (N): CB 36.910 36.910 37.781 -0.871 RESID 114 (Q): N 123.939 123.939 126.164 -2.225 RESID 114 (Q): HA 3.944 3.944 4.337 -0.393 RESID 114 (Q): C 174.811 174.811 175.146 -0.335 RESID 114 (Q): CA 59.348 59.348 60.332 -0.984 RESID 114 (Q): CB 26.505 26.505 27.134 -0.629 RESID 114 (Q): H 8.368 8.368 8.090 0.278 RESID 115 (P): HA 4.243 4.243 4.157 0.086 RESID 115 (P): CA 66.602 66.602 65.846 0.756 RESID 115 (P): CB 31.215 31.215 31.304 -0.089 RESID 116 (F): N 117.612 117.612 115.653 1.959 RESID 116 (F): HA 4.209 4.209 4.651 -0.442 RESID 116 (F): C 176.597 176.597 178.394 -1.797 RESID 116 (F): CA 61.261 61.261 60.898 0.363 RESID 116 (F): CB 39.506 39.506 38.752 0.754 RESID 116 (F): H 7.249 7.249 8.304 -1.055 RESID 117 (I): N 119.233 119.233 120.727 -1.494 RESID 117 (I): HA 3.537 3.537 3.700 -0.163 RESID 117 (I): C 178.789 178.789 178.228 0.561 RESID 117 (I): CA 65.677 65.677 65.402 0.275 RESID 117 (I): CB 38.125 38.125 37.437 0.688 RESID 117 (I): H 7.652 7.652 7.551 0.101 RESID 118 (N): N 119.875 119.875 119.036 0.839 RESID 118 (N): HA 4.304 4.304 4.586 -0.282 RESID 118 (N): C 177.033 177.033 177.897 -0.864 RESID 118 (N): CA 55.716 55.716 56.633 -0.917 RESID 118 (N): CB 37.423 37.423 38.434 -1.011 RESID 118 (N): H 8.975 8.975 8.196 0.779 RESID 119 (E): N 121.029 121.029 121.206 -0.177 RESID 119 (E): HA 4.026 4.026 4.066 -0.040 RESID 119 (E): C 178.564 178.564 178.916 -0.352 RESID 119 (E): CA 59.426 59.426 59.337 0.089 RESID 119 (E): CB 29.646 29.646 29.686 -0.040 RESID 119 (E): H 8.120 8.120 7.457 0.663 RESID 120 (I): N 117.654 117.654 119.895 -2.241 RESID 120 (I): HA 3.734 3.734 3.908 -0.174 RESID 120 (I): C 178.279 178.279 178.309 -0.030 RESID 120 (I): CA 62.756 62.756 65.077 -2.321 RESID 120 (I): CB 35.645 35.645 38.117 -2.472 RESID 120 (I): H 8.077 8.077 8.074 0.003 RESID 121 (T): N 112.585 112.585 114.378 -1.793 RESID 121 (T): HA 3.753 3.753 3.897 -0.144 RESID 121 (T): C 177.258 177.258 176.828 0.430 RESID 121 (T): CA 67.090 67.090 66.390 0.700 RESID 121 (T): CB 68.254 68.254 68.414 -0.160 RESID 121 (T): H 8.640 8.640 8.307 0.333 RESID 122 (Q): N 123.063 123.063 120.787 2.276 RESID 122 (Q): HA 4.091 4.091 4.114 -0.023 RESID 122 (Q): C 179.014 179.014 178.666 0.348 RESID 122 (Q): CA 59.192 59.192 58.372 0.820 RESID 122 (Q): CB 28.020 28.020 28.184 -0.164 RESID 122 (Q): H 8.111 8.111 7.606 0.505 RESID 123 (L): N 120.494 120.494 120.736 -0.242 RESID 123 (L): HA 3.841 3.841 3.978 -0.137 RESID 123 (L): C 178.354 178.354 179.189 -0.835 RESID 123 (L): CA 58.005 58.005 58.032 -0.027 RESID 123 (L): CB 42.580 42.580 41.544 1.036 RESID 123 (L): H 8.131 8.131 7.885 0.246 RESID 124 (V): N 118.543 118.543 120.709 -2.166 RESID 124 (V): HA 3.560 3.560 3.805 -0.245 RESID 124 (V): C 177.453 177.453 178.467 -1.014 RESID 124 (V): CA 67.297 67.297 67.112 0.185 RESID 124 (V): CB 31.526 31.526 31.396 0.130 RESID 124 (V): H 8.732 8.732 8.711 0.021 RESID 125 (S): N 112.449 112.449 114.366 -1.917 RESID 125 (S): HA 4.044 4.044 4.115 -0.071 RESID 125 (S): C 175.937 175.937 176.819 -0.882 RESID 125 (S): CA 62.356 62.356 61.546 0.810 RESID 125 (S): CB 62.890 62.890 63.046 -0.156 RESID 125 (S): H 7.863 7.863 7.842 0.021 RESID 126 (M): N 120.797 120.797 122.099 -1.302 RESID 126 (M): HA 4.051 4.051 4.120 -0.069 RESID 126 (M): C 179.254 179.254 178.186 1.068 RESID 126 (M): CA 58.939 58.939 58.304 0.635 RESID 126 (M): CB 32.625 32.625 32.131 0.494 RESID 126 (M): H 8.033 8.033 8.123 -0.090 RESID 127 (F): N 118.244 118.244 117.414 0.830 RESID 127 (F): HA 4.398 4.398 4.251 0.147 RESID 127 (F): C 178.128 178.128 176.607 1.521 RESID 127 (F): CA 59.991 59.991 60.674 -0.683 RESID 127 (F): CB 38.584 38.584 38.137 0.447 RESID 127 (F): H 8.753 8.753 8.437 0.316 RESID 128 (A): N 120.518 120.518 121.552 -1.034 RESID 128 (A): HA 4.152 4.152 4.052 0.100 RESID 128 (A): C 178.789 178.789 179.751 -0.962 RESID 128 (A): CA 54.570 54.570 54.683 -0.113 RESID 128 (A): CB 19.373 19.373 18.798 0.575 RESID 128 (A): H 8.681 8.681 7.941 0.740 RESID 129 (Q): N 115.315 115.315 118.168 -2.853 RESID 129 (Q): HA 4.197 4.197 4.037 0.160 RESID 129 (Q): C 177.258 177.258 178.357 -1.099 RESID 129 (Q): CA 57.519 57.519 58.605 -1.087 RESID 129 (Q): CB 29.271 29.271 28.762 0.509 RESID 129 (Q): H 7.835 7.835 8.219 -0.384 RESID 130 (A): N 121.556 121.556 119.644 1.912 RESID 130 (A): HA 4.285 4.285 4.343 -0.058 RESID 130 (A): C 178.564 178.564 178.183 0.381 RESID 130 (A): CA 53.823 53.823 53.293 0.530 RESID 130 (A): CB 19.058 19.058 18.663 0.395 RESID 130 (A): H 7.758 7.758 7.647 0.111 RESID 131 (G): N 105.780 105.780 106.357 -0.577 RESID 131 (G): C 173.970 173.970 175.590 -1.620 RESID 131 (G): CA 45.702 45.702 45.628 0.074 RESID 131 (G): H 8.222 8.222 7.894 0.328 RESID 132 (M): N 118.358 118.358 119.849 -1.491 RESID 132 (M): HA 4.540 4.540 4.188 0.352 RESID 132 (M): C 175.952 175.952 176.346 -0.394 RESID 132 (M): CA 55.611 55.611 58.689 -3.078 RESID 132 (M): CB 33.473 33.473 33.489 -0.015 RESID 132 (M): H 7.763 7.763 7.671 0.092 RESID 133 (N): N 119.002 119.002 117.918 1.084 RESID 133 (N): HA 4.725 4.725 4.941 -0.216 RESID 133 (N): C 174.646 174.646 173.639 1.007 RESID 133 (N): CA 53.512 53.512 52.338 1.174 RESID 133 (N): CB 39.301 39.301 41.257 -1.956 RESID 133 (N): H 8.289 8.289 7.727 0.562 RESID 134 (D): N 120.907 120.907 125.294 -4.387 RESID 134 (D): HA 4.659 4.659 4.578 0.081 RESID 134 (D): C 176.162 176.162 175.534 0.628 RESID 134 (D): CA 54.379 54.379 55.861 -1.482 RESID 134 (D): CB 41.291 41.291 40.083 1.208 RESID 134 (D): H 8.364 8.364 8.757 -0.393 RESID 135 (V): N 119.971 119.971 121.730 -1.759 RESID 135 (V): HA 4.214 4.214 4.258 -0.044 RESID 135 (V): C 176.162 176.162 175.828 0.334 RESID 135 (V): CA 62.157 62.157 61.273 0.884 RESID 135 (V): CB 32.644 32.644 32.683 -0.039 RESID 135 (V): H 8.118 8.118 7.877 0.241 RESID 136 (S): N 119.918 119.918 115.350 4.568 RESID 136 (S): HA 4.462 4.462 4.147 0.315 RESID 136 (S): C 173.325 173.325 174.382 -1.057 RESID 136 (S): CA 58.342 58.342 59.010 -0.667 RESID 136 (S): CB 64.041 64.041 61.758 2.283 RESID 136 (S): H 8.410 8.410 8.499 -0.089 N HA C CA CB H RESID 4 (N): 4.524 -0.295 4.870 1.386 0.715 -0.590 RESID 6 (H): ----- -0.183 ----- 1.979 -0.125 ----- RESID 7 (T): -7.687 0.079 0.242 -0.385 1.003 -0.422 RESID 8 (T): -5.879 -0.135 -0.577 -0.714 -1.995 0.250 RESID 9 (P): ----- -0.238 ----- -1.063 -0.201 ----- RESID 10 (W): -3.513 0.183 -0.825 -1.298 2.349 -0.536 RESID 11 (T): -5.341 -0.290 -0.007 -0.454 -0.068 -0.271 RESID 12 (N): -1.717 -0.072 -0.924 0.288 -0.621 -0.684 RESID 13 (P): ----- -0.093 ----- -0.775 0.453 ----- RESID 14 (G): 2.159 ----- -0.597 0.162 ----- -0.032 RESID 15 (L): 1.320 0.211 -0.196 0.667 0.087 0.005 RESID 16 (A): -0.672 -0.245 -0.649 1.115 0.609 0.092 RESID 17 (E): -1.035 -0.033 -1.068 0.167 0.623 -0.539 RESID 18 (N): -0.405 -0.034 0.892 -0.327 -0.662 0.038 RESID 19 (F): -1.852 -0.426 -0.457 0.490 0.181 0.965 RESID 20 (M): 0.564 0.370 0.149 0.191 0.819 0.415 RESID 21 (N): -0.701 0.126 0.483 -0.801 -0.894 -0.280 RESID 22 (S): 0.448 -0.017 1.761 0.677 -0.297 -0.226 RESID 23 (F): 0.242 -0.111 -1.137 -0.533 -0.170 0.801 RESID 24 (M): 0.323 0.154 1.246 -2.087 -1.164 -0.015 RESID 25 (Q): 2.085 -0.071 1.101 0.560 0.144 0.144 RESID 26 (G): 1.664 ----- -0.159 1.447 ----- 0.421 RESID 27 (L): -1.526 -0.263 -0.195 0.387 1.047 0.329 RESID 28 (S): -3.093 -0.123 -1.132 0.654 0.325 -0.552 RESID 29 (S): -0.968 0.250 0.011 -0.307 0.675 -0.179 RESID 30 (M): -0.075 0.038 -0.821 1.672 0.872 0.159 RESID 31 (P): ----- 0.122 ----- -0.949 0.785 ----- RESID 32 (G): -0.518 ----- -0.492 0.170 ----- 0.024 RESID 33 (F): -0.353 -0.040 1.448 -0.080 -0.769 0.470 RESID 34 (T): -1.124 -0.036 -0.865 0.666 -0.532 0.532 RESID 35 (A): -2.725 -0.130 1.043 0.358 -0.593 0.178 RESID 36 (S): -0.064 0.140 0.240 0.103 -0.573 -0.004 RESID 37 (Q): 0.904 0.109 0.778 0.064 0.199 0.096 RESID 38 (L): -1.559 -0.039 0.821 -0.294 -0.638 -0.018 RESID 39 (D): 2.957 0.153 1.223 -0.195 -0.506 -0.345 RESID 40 (D): 1.658 0.046 1.245 0.583 -0.744 0.553 RESID 41 (M): 2.002 0.135 -1.291 -0.710 -0.271 0.310 RESID 42 (S): 0.926 0.018 0.363 0.084 0.345 -0.428 RESID 43 (T): -0.613 -0.046 0.536 -0.216 -0.158 0.219 RESID 44 (I): 1.830 0.149 0.836 1.651 1.552 -0.397 RESID 45 (A): 2.060 0.096 -0.442 0.764 0.486 0.314 RESID 46 (Q): -0.704 0.011 0.396 0.676 0.403 -0.048 RESID 47 (S): 0.429 0.136 1.145 -0.423 0.136 0.757 RESID 48 (M): 1.110 0.051 -0.483 -2.000 -1.537 0.629 RESID 49 (V): -1.536 -0.222 -0.418 0.856 -0.045 -0.471 RESID 50 (Q): 0.142 0.043 0.743 0.012 -0.106 -0.289 RESID 51 (S): 1.848 -0.004 -0.186 0.646 0.101 0.901 RESID 52 (I): 0.732 -0.059 1.258 -0.327 0.473 -0.017 RESID 53 (Q): 0.883 -0.053 0.182 0.750 -0.073 0.593 RESID 54 (S): -0.373 0.058 0.136 -0.093 -0.044 0.755 RESID 55 (L): -0.392 0.029 0.630 -0.166 0.793 0.055 RESID 56 (A): 2.303 0.017 2.504 0.277 -0.656 0.095 RESID 57 (A): 0.068 -0.031 -0.047 1.034 -1.231 0.419 RESID 58 (Q): -3.029 0.131 -0.323 -0.753 0.195 -0.652 RESID 59 (G): 1.344 ----- 0.467 0.662 ----- -0.235 RESID 60 (R): -0.285 -0.132 -0.987 1.474 0.776 0.387 RESID 61 (T): 0.417 0.825 -0.700 -2.761 -0.257 -0.155 RESID 62 (S): 6.059 0.645 -0.077 -2.917 2.167 -0.267 RESID 63 (P): ----- -0.189 ----- 0.971 0.390 ----- RESID 64 (N): ----- 0.056 ----- -0.578 -0.116 ----- RESID 65 (K): -0.565 0.147 0.257 -0.902 0.451 0.189 RESID 66 (L): -0.087 -0.117 0.292 0.395 0.026 0.312 RESID 67 (Q): 0.794 0.086 0.741 0.133 -1.144 0.367 RESID 68 (A): -0.016 0.068 0.890 0.416 -0.401 -0.112 RESID 69 (L): 2.924 -0.105 1.116 1.745 0.293 -0.765 RESID 70 (N): 0.969 -0.243 0.653 0.883 -1.108 0.273 RESID 71 (M): -2.191 -0.138 0.063 -0.116 -0.385 0.562 RESID 72 (R): 3.116 -0.024 0.250 -0.157 0.258 -0.104 RESID 73 (F): 2.033 0.416 0.931 -1.386 0.895 0.747 RESID 74 (A): -1.242 0.076 -0.101 0.364 2.074 0.913 RESID 75 (S): 0.708 -0.518 ----- 0.674 -0.577 0.639 RESID 76 (S): -1.182 0.091 ----- 0.746 -0.097 0.597 RESID 77 (M): -0.593 -0.213 0.340 1.966 2.310 0.555 RESID 78 (A): -1.627 -0.066 -1.280 -0.141 2.364 0.598 RESID 79 (E): -1.436 -0.054 -0.235 0.070 0.215 -0.044 RESID 80 (I): -1.308 0.182 0.269 -1.097 0.398 -0.107 RESID 81 (A): -1.168 -0.367 -1.922 -0.086 -0.786 -0.092 RESID 82 (A): -1.413 0.067 -0.013 -0.260 0.970 -0.114 RESID 83 (S): -1.083 0.012 0.270 0.330 0.226 -0.010 RESID 84 (E): 3.629 0.498 1.831 -0.848 1.952 0.589 RESID 85 (E): -2.920 -0.183 0.562 1.268 -1.557 0.200 RESID 86 (G): -3.605 ----- 1.010 0.414 ----- -0.053 RESID 87 (G): -0.169 ----- 2.045 0.655 ----- 0.262 RESID 88 (G): 0.533 ----- -0.731 0.062 ----- -0.095 RESID 89 (S): -2.830 0.068 -0.685 1.054 0.708 0.499 RESID 90 (L): 2.654 -0.058 1.128 0.756 -0.461 0.002 RESID 91 (S): 0.439 ----- 1.631 -0.351 -0.774 0.483 RESID 92 (T): 3.010 -0.227 -0.581 1.000 -0.460 0.314 RESID 93 (K): -2.357 0.067 ----- 1.085 1.369 0.078 RESID 94 (T): -1.598 -0.166 0.281 0.374 -0.102 0.600 RESID 95 (S): 0.261 0.193 0.912 0.679 -0.153 0.217 RESID 96 (S): 2.664 0.226 ----- 0.300 -0.263 0.908 RESID 97 (I): 0.219 0.043 -0.274 0.990 0.815 0.587 RESID 98 (A): -0.118 -0.083 1.016 1.171 0.200 0.486 RESID 99 (S): 1.281 0.169 0.559 0.653 0.246 0.351 RESID 100 (A): -0.130 0.206 2.270 0.403 0.147 1.302 RESID 101 (M): 0.002 -0.061 -1.224 0.866 1.669 0.338 RESID 102 (S): 1.796 0.207 -0.340 0.990 -0.753 0.029 RESID 103 (N): -1.860 -0.036 -0.795 0.752 -0.030 0.068 RESID 104 (A): -0.122 0.206 1.849 -0.212 -0.109 -0.119 RESID 105 (F): -1.188 -0.259 1.508 3.397 -0.338 0.068 RESID 106 (L): 2.695 -0.332 0.666 1.030 -0.522 0.176 RESID 107 (Q): -1.861 -0.144 -0.297 -0.191 0.903 0.325 RESID 108 (T): -2.581 0.195 0.329 -1.596 1.104 0.606 RESID 109 (T): -0.483 0.343 0.661 0.978 1.328 1.430 RESID 110 (G): -1.011 ----- -0.640 -0.112 ----- 0.564 RESID 111 (V): -0.844 -0.023 -0.773 0.681 0.664 0.607 RESID 112 (V): 1.891 -1.079 -0.900 2.871 0.337 0.406 RESID 113 (N): ----- -0.234 ----- -1.815 -0.871 ----- RESID 114 (Q): -2.225 -0.393 -0.335 -0.984 -0.629 0.278 RESID 115 (P): ----- 0.086 ----- 0.756 -0.089 ----- RESID 116 (F): 1.959 -0.442 -1.797 0.363 0.754 -1.055 RESID 117 (I): -1.494 -0.163 0.561 0.275 0.688 0.101 RESID 118 (N): 0.839 -0.282 -0.864 -0.917 -1.011 0.779 RESID 119 (E): -0.177 -0.040 -0.352 0.089 -0.040 0.663 RESID 120 (I): -2.241 -0.174 -0.030 -2.321 -2.472 0.003 RESID 121 (T): -1.793 -0.144 0.430 0.700 -0.160 0.333 RESID 122 (Q): 2.276 -0.023 0.348 0.820 -0.164 0.505 RESID 123 (L): -0.242 -0.137 -0.835 -0.027 1.036 0.246 RESID 124 (V): -2.166 -0.245 -1.014 0.185 0.130 0.021 RESID 125 (S): -1.917 -0.071 -0.882 0.810 -0.156 0.021 RESID 126 (M): -1.302 -0.069 1.068 0.635 0.494 -0.090 RESID 127 (F): 0.830 0.147 1.521 -0.683 0.447 0.316 RESID 128 (A): -1.034 0.100 -0.962 -0.113 0.575 0.740 RESID 129 (Q): -2.853 0.160 -1.099 -1.087 0.509 -0.384 RESID 130 (A): 1.912 -0.058 0.381 0.530 0.395 0.111 RESID 131 (G): -0.577 ----- -1.620 0.074 ----- 0.328 RESID 132 (M): -1.491 0.352 -0.394 -3.078 -0.015 0.092 RESID 133 (N): 1.084 -0.216 1.007 1.174 -1.956 0.562 RESID 134 (D): -4.387 0.081 0.628 -1.482 1.208 -0.393 RESID 135 (V): -1.759 -0.044 0.334 0.884 -0.039 0.241 RESID 136 (S): 4.568 0.315 -1.057 -0.667 2.283 -0.089 DATA CS_STAT_INFO N RMS: 2.081 ppm Count: 124 Average Difference: 0.201 +/- 2.079 ppm DATA CS_STAT_INFO HA RMS: 0.243 ppm Count: 140 Average Difference: -0.019 +/- 0.244 ppm DATA CS_STAT_INFO C RMS: 1.012 ppm Count: 120 Average Difference: -0.169 +/- 1.002 ppm DATA CS_STAT_INFO CA RMS: 1.024 ppm Count: 133 Average Difference: -0.139 +/- 1.018 ppm DATA CS_STAT_INFO CB RMS: 0.891 ppm Count: 123 Average Difference: -0.134 +/- 0.885 ppm DATA CS_STAT_INFO HN RMS: 0.460 ppm Count: 124 Average Difference: -0.179 +/- 0.425 ppm