For BMRB entry 18728: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 5 (E): N 122.509 122.509 125.669 -3.160 RESID 5 (E): HA 4.345 4.345 4.610 -0.265 RESID 5 (E): C 176.240 176.240 174.864 1.376 RESID 5 (E): CA 56.190 56.190 56.130 0.060 RESID 5 (E): CB 30.611 30.611 32.357 -1.746 RESID 5 (E): H 8.321 8.321 7.885 0.436 RESID 6 (S): N 118.728 118.728 118.905 -0.177 RESID 6 (S): HA 4.342 4.342 4.892 -0.550 RESID 6 (S): CA 56.305 56.305 56.409 -0.104 RESID 6 (S): CB 63.241 63.241 64.070 -0.829 RESID 6 (S): H 8.349 8.349 8.382 -0.033 RESID 7 (P): HA 4.427 4.427 4.663 -0.236 RESID 7 (P): C 177.027 177.027 175.914 1.113 RESID 7 (P): CA 63.271 63.271 62.886 0.385 RESID 7 (P): CB 32.111 32.111 33.347 -1.236 RESID 8 (K): N 121.819 121.819 121.095 0.724 RESID 8 (K): HA 4.290 4.290 4.393 -0.103 RESID 8 (K): C 177.015 177.015 176.096 0.919 RESID 8 (K): CA 56.455 56.455 56.691 -0.236 RESID 8 (K): CB 33.341 33.341 33.154 0.187 RESID 8 (K): H 8.445 8.445 8.594 -0.149 RESID 9 (E): N 121.243 121.243 120.949 0.294 RESID 9 (E): HA 4.606 4.606 4.655 -0.049 RESID 9 (E): CA 54.480 54.480 53.755 0.725 RESID 9 (E): CB 29.572 29.572 29.589 -0.017 RESID 9 (E): H 8.313 8.313 7.827 0.486 RESID 10 (P): HA 4.335 4.335 4.388 -0.053 RESID 10 (P): C 177.491 177.491 178.126 -0.635 RESID 10 (P): CA 63.587 63.587 62.712 0.875 RESID 10 (P): CB 32.374 32.374 32.810 -0.436 RESID 11 (E): N 123.071 123.071 120.894 2.177 RESID 11 (E): HA 3.686 3.686 3.873 -0.187 RESID 11 (E): C 177.984 177.984 178.044 -0.060 RESID 11 (E): CA 59.651 59.651 59.693 -0.042 RESID 11 (E): CB 29.819 29.819 28.849 0.970 RESID 11 (E): H 8.692 8.692 8.804 -0.112 RESID 12 (Q): N 116.079 116.079 116.980 -0.901 RESID 12 (Q): HA 3.979 3.979 4.193 -0.214 RESID 12 (Q): C 177.579 177.579 177.803 -0.224 RESID 12 (Q): CA 58.526 58.526 58.104 0.422 RESID 12 (Q): CB 28.112 28.112 28.173 -0.061 RESID 12 (Q): H 8.647 8.647 8.539 0.108 RESID 13 (L): N 116.530 116.530 118.898 -2.368 RESID 13 (L): HA 4.264 4.264 4.438 -0.174 RESID 13 (L): C 177.080 177.080 176.421 0.659 RESID 13 (L): CA 55.945 55.945 55.701 0.244 RESID 13 (L): CB 42.317 42.317 42.427 -0.110 RESID 13 (L): H 7.471 7.471 7.833 -0.362 RESID 14 (R): N 116.981 116.981 113.967 3.014 RESID 14 (R): HA 4.417 4.417 4.513 -0.096 RESID 14 (R): C 172.996 172.996 175.706 -2.710 RESID 14 (R): CA 56.067 56.067 55.737 0.330 RESID 14 (R): CB 29.944 29.944 31.518 -1.574 RESID 14 (R): H 7.576 7.576 7.640 -0.064 RESID 15 (K): N 119.990 119.990 122.457 -2.467 RESID 15 (K): HA 5.198 5.198 5.149 0.049 RESID 15 (K): CA 55.301 55.301 55.425 -0.124 RESID 15 (K): CB 35.888 35.888 35.352 0.536 RESID 15 (K): H 6.946 6.946 8.112 -1.166 RESID 16 (L): N 126.081 126.081 124.138 1.943 RESID 16 (L): HA 5.016 5.016 5.255 -0.239 RESID 16 (L): C 176.309 176.309 175.678 0.631 RESID 16 (L): CA 53.334 53.334 53.096 0.237 RESID 16 (L): CB 45.062 45.062 45.515 -0.453 RESID 16 (L): H 9.605 9.605 9.080 0.525 RESID 17 (F): N 123.569 123.569 124.810 -1.241 RESID 17 (F): HA 4.585 4.585 5.225 -0.640 RESID 17 (F): C 174.362 174.362 173.986 0.376 RESID 17 (F): CA 57.153 57.153 56.016 1.137 RESID 17 (F): CB 40.603 40.603 41.303 -0.700 RESID 17 (F): H 9.023 9.023 9.365 -0.342 RESID 18 (I): N 126.932 126.932 128.042 -1.110 RESID 18 (I): HA 4.029 4.029 4.303 -0.274 RESID 18 (I): C 173.832 173.832 174.848 -1.016 RESID 18 (I): CA 59.156 59.156 58.002 1.154 RESID 18 (I): CB 36.909 36.909 37.001 -0.092 RESID 18 (I): H 8.486 8.486 8.668 -0.182 RESID 19 (G): N 112.953 112.953 112.510 0.443 RESID 19 (G): C 174.426 174.426 173.864 0.562 RESID 19 (G): CA 43.611 43.611 43.105 0.506 RESID 19 (G): H 7.948 7.948 8.653 -0.705 RESID 20 (G): N 107.584 107.584 110.724 -3.140 RESID 20 (G): C 175.563 175.563 174.494 1.069 RESID 20 (G): CA 46.530 46.530 45.162 1.368 RESID 20 (G): H 8.542 8.542 8.141 0.401 RESID 21 (L): N 115.232 115.232 119.340 -4.108 RESID 21 (L): HA 4.025 4.025 4.220 -0.195 RESID 21 (L): C 179.121 179.121 176.613 2.508 RESID 21 (L): CA 54.192 54.192 54.438 -0.246 RESID 21 (L): CB 42.892 42.892 42.605 0.287 RESID 21 (L): H 7.472 7.472 8.135 -0.663 RESID 22 (S): N 114.737 114.737 114.415 0.322 RESID 22 (S): HA 4.125 4.125 4.521 -0.396 RESID 22 (S): C 177.842 177.842 176.289 1.553 RESID 22 (S): CA 57.635 57.635 56.883 0.752 RESID 22 (S): CB 63.106 63.106 64.353 -1.247 RESID 22 (S): H 9.136 9.136 8.016 1.120 RESID 23 (F): N 128.194 128.194 123.533 4.661 RESID 23 (F): HA 4.307 4.307 4.535 -0.228 RESID 23 (F): C 175.626 175.626 175.127 0.499 RESID 23 (F): CA 60.205 60.205 59.579 0.626 RESID 23 (F): CB 37.570 37.570 39.424 -1.854 RESID 23 (F): H 9.034 9.034 9.123 -0.089 RESID 24 (E): N 116.093 116.093 115.639 0.454 RESID 24 (E): HA 4.255 4.255 4.483 -0.228 RESID 24 (E): C 177.429 177.429 175.285 2.144 RESID 24 (E): CA 56.522 56.522 54.901 1.621 RESID 24 (E): CB 29.980 29.980 30.554 -0.574 RESID 24 (E): H 8.295 8.295 7.517 0.778 RESID 25 (T): N 118.836 118.836 117.820 1.016 RESID 25 (T): HA 4.091 4.091 4.390 -0.299 RESID 25 (T): C 174.238 174.238 174.249 -0.011 RESID 25 (T): CA 64.862 64.862 64.538 0.324 RESID 25 (T): CB 68.584 68.584 69.347 -0.763 RESID 25 (T): H 7.280 7.280 7.363 -0.083 RESID 26 (T): N 119.434 119.434 117.983 1.451 RESID 26 (T): HA 4.484 4.484 4.544 -0.060 RESID 26 (T): C 174.563 174.563 175.304 -0.741 RESID 26 (T): CA 59.361 59.361 59.389 -0.028 RESID 26 (T): CB 72.727 72.727 71.633 1.094 RESID 26 (T): H 8.447 8.447 8.050 0.397 RESID 27 (D): N 120.342 120.342 121.923 -1.581 RESID 27 (D): HA 3.920 3.920 4.306 -0.386 RESID 27 (D): C 178.347 178.347 177.800 0.547 RESID 27 (D): CA 58.148 58.148 57.203 0.945 RESID 27 (D): CB 39.954 39.954 40.403 -0.449 RESID 27 (D): H 8.794 8.794 8.836 -0.042 RESID 28 (E): N 116.494 116.494 119.708 -3.214 RESID 28 (E): HA 3.993 3.993 4.026 -0.033 RESID 28 (E): C 178.987 178.987 178.612 0.375 RESID 28 (E): CA 60.281 60.281 59.157 1.123 RESID 28 (E): CB 29.193 29.193 28.850 0.343 RESID 28 (E): H 8.444 8.444 8.753 -0.309 RESID 29 (S): N 120.532 120.532 116.059 4.473 RESID 29 (S): HA 4.333 4.333 4.291 0.042 RESID 29 (S): C 178.125 178.125 176.720 1.405 RESID 29 (S): CA 61.720 61.720 60.777 0.943 RESID 29 (S): H 8.384 8.384 7.424 0.960 RESID 30 (L): N 126.754 126.754 123.610 3.144 RESID 30 (L): HA 4.080 4.080 4.177 -0.097 RESID 30 (L): C 178.341 178.341 177.901 0.440 RESID 30 (L): CA 58.073 58.073 57.802 0.271 RESID 30 (L): CB 42.524 42.524 41.692 0.832 RESID 30 (L): H 8.487 8.487 8.162 0.325 RESID 31 (R): N 121.192 121.192 119.359 1.833 RESID 31 (R): HA 3.863 3.863 3.886 -0.023 RESID 31 (R): C 177.765 177.765 178.271 -0.506 RESID 31 (R): CA 59.706 59.706 60.116 -0.410 RESID 31 (R): CB 30.648 30.648 30.042 0.606 RESID 31 (R): H 7.980 7.980 8.559 -0.579 RESID 32 (S): N 112.868 112.868 113.505 -0.637 RESID 32 (S): HA 4.104 4.104 4.223 -0.119 RESID 32 (S): C 176.416 176.416 175.934 0.482 RESID 32 (S): CA 61.437 61.437 61.631 -0.194 RESID 32 (S): CB 62.933 62.933 62.832 0.101 RESID 32 (S): H 8.295 8.295 7.972 0.323 RESID 33 (H): N 115.910 115.910 120.023 -4.113 RESID 33 (H): HA 4.346 4.346 4.406 -0.060 RESID 33 (H): C 177.510 177.510 178.167 -0.657 RESID 33 (H): CA 60.373 60.373 59.618 0.755 RESID 33 (H): CB 30.776 30.776 30.425 0.351 RESID 33 (H): H 7.406 7.406 7.764 -0.358 RESID 34 (F): N 113.562 113.562 119.093 -5.531 RESID 34 (F): HA 4.526 4.526 4.808 -0.282 RESID 34 (F): C 179.061 179.061 178.189 0.872 RESID 34 (F): CA 64.104 64.104 61.562 2.542 RESID 34 (F): CB 38.379 38.379 39.052 -0.673 RESID 34 (F): H 8.227 8.227 8.278 -0.051 RESID 35 (E): N 124.490 124.490 120.274 4.216 RESID 35 (E): HA 4.962 4.962 4.447 0.515 RESID 35 (E): C 176.476 176.476 177.606 -1.130 RESID 35 (E): CA 57.950 57.950 58.017 -0.066 RESID 35 (E): CB 28.690 28.690 29.236 -0.546 RESID 35 (E): H 9.219 9.219 8.635 0.584 RESID 36 (Q): N 116.596 116.596 117.542 -0.946 RESID 36 (Q): HA 3.706 3.706 3.950 -0.244 RESID 36 (Q): C 176.486 176.486 177.293 -0.807 RESID 36 (Q): CA 58.206 58.206 57.711 0.495 RESID 36 (Q): CB 27.731 27.731 28.262 -0.531 RESID 36 (Q): H 7.011 7.011 7.557 -0.546 RESID 37 (W): N 114.690 114.690 117.227 -2.537 RESID 37 (W): HA 4.481 4.481 4.867 -0.386 RESID 37 (W): C 173.662 173.662 176.447 -2.785 RESID 37 (W): CA 61.557 61.557 58.512 3.045 RESID 37 (W): CB 29.074 29.074 31.280 -2.206 RESID 37 (W): H 7.017 7.017 7.939 -0.922 RESID 38 (G): N 105.060 105.060 104.062 0.998 RESID 38 (G): C 171.596 171.596 172.358 -0.762 RESID 38 (G): CA 45.545 45.545 44.908 0.637 RESID 38 (G): H 7.294 7.294 7.632 -0.338 RESID 39 (T): N 117.179 117.179 117.907 -0.728 RESID 39 (T): HA 4.231 4.231 4.247 -0.016 RESID 39 (T): C 173.760 173.760 174.039 -0.279 RESID 39 (T): CA 62.904 62.904 64.216 -1.312 RESID 39 (T): CB 69.813 69.813 68.775 1.038 RESID 39 (T): H 8.770 8.770 8.467 0.303 RESID 40 (L): N 126.702 126.702 128.625 -1.923 RESID 40 (L): HA 4.943 4.943 4.670 0.273 RESID 40 (L): C 178.358 178.358 178.105 0.253 RESID 40 (L): CA 52.969 52.969 54.192 -1.223 RESID 40 (L): CB 41.893 41.893 42.607 -0.714 RESID 40 (L): H 8.831 8.831 8.665 0.166 RESID 41 (T): N 117.175 117.175 115.757 1.418 RESID 41 (T): HA 4.197 4.197 4.323 -0.126 RESID 41 (T): C 175.050 175.050 174.501 0.549 RESID 41 (T): CA 62.668 62.668 62.677 -0.009 RESID 41 (T): CB 67.618 67.618 69.683 -2.066 RESID 41 (T): H 8.926 8.926 8.960 -0.034 RESID 42 (D): N 118.764 118.764 120.978 -2.214 RESID 42 (D): HA 4.620 4.620 4.812 -0.192 RESID 42 (D): C 174.637 174.637 173.777 0.860 RESID 42 (D): CA 54.235 54.235 54.238 -0.003 RESID 42 (D): CB 44.253 44.253 44.074 0.179 RESID 42 (D): H 7.513 7.513 7.829 -0.316 RESID 43 (C): N 123.632 123.632 122.271 1.361 RESID 43 (C): HA 4.842 4.842 5.418 -0.577 RESID 43 (C): C 171.885 171.885 172.496 -0.611 RESID 43 (C): CA 59.376 59.376 57.681 1.696 RESID 43 (C): CB 26.377 26.377 30.318 -3.941 RESID 43 (C): H 8.436 8.436 8.527 -0.091 RESID 44 (V): N 126.787 126.787 127.526 -0.739 RESID 44 (V): HA 4.576 4.576 4.482 0.094 RESID 44 (V): C 173.371 173.371 173.541 -0.170 RESID 44 (V): CA 60.151 60.151 60.703 -0.552 RESID 44 (V): CB 36.424 36.424 36.147 0.278 RESID 44 (V): H 8.737 8.737 9.187 -0.450 RESID 45 (V): N 125.522 125.522 129.068 -3.546 RESID 45 (V): HA 3.711 3.711 3.882 -0.171 RESID 45 (V): C 176.674 176.674 175.368 1.306 RESID 45 (V): CA 62.509 62.509 62.386 0.123 RESID 45 (V): CB 33.175 33.175 32.477 0.698 RESID 45 (V): H 8.269 8.269 8.444 -0.175 RESID 46 (M): N 126.833 126.833 127.635 -0.802 RESID 46 (M): HA 4.441 4.441 4.264 0.177 RESID 46 (M): C 175.413 175.413 174.975 0.438 RESID 46 (M): CA 54.852 54.852 54.555 0.297 RESID 46 (M): CB 30.454 30.454 29.759 0.696 RESID 46 (M): H 8.445 8.445 8.229 0.216 RESID 47 (R): N 120.697 120.697 123.311 -2.614 RESID 47 (R): HA 4.838 4.838 4.733 0.105 RESID 47 (R): CA 54.308 54.308 54.486 -0.178 RESID 47 (R): CB 34.048 34.048 32.401 1.647 RESID 47 (R): H 8.308 8.308 7.857 0.451 RESID 48 (D): N 125.146 125.146 122.180 2.966 RESID 48 (D): HA 4.686 4.686 4.841 -0.155 RESID 48 (D): C 176.046 176.046 175.994 0.052 RESID 48 (D): CA 52.106 52.106 51.671 0.435 RESID 48 (D): CB 42.878 42.878 41.787 1.091 RESID 48 (D): H 8.577 8.577 8.529 0.048 RESID 49 (P): HA 4.310 4.310 4.362 -0.052 RESID 49 (P): C 177.166 177.166 176.549 0.617 RESID 49 (P): CA 64.584 64.584 63.916 0.668 RESID 49 (P): CB 32.136 32.136 32.063 0.073 RESID 50 (N): N 115.474 115.474 115.687 -0.213 RESID 50 (N): HA 4.723 4.723 4.647 0.076 RESID 50 (N): C 176.642 176.642 176.358 0.284 RESID 50 (N): CA 55.444 55.444 54.966 0.478 RESID 50 (N): CB 39.455 39.455 39.557 -0.102 RESID 50 (N): H 8.560 8.560 8.241 0.319 RESID 51 (T): N 108.788 108.788 112.419 -3.631 RESID 51 (T): HA 4.264 4.264 4.506 -0.242 RESID 51 (T): C 176.018 176.018 173.825 2.193 RESID 51 (T): CA 62.063 62.063 62.285 -0.222 RESID 51 (T): CB 70.768 70.768 70.439 0.329 RESID 51 (T): H 8.277 8.277 8.799 -0.522 RESID 52 (K): N 114.615 114.615 117.405 -2.790 RESID 52 (K): HA 3.917 3.917 4.114 -0.197 RESID 52 (K): C 175.376 175.376 175.191 0.185 RESID 52 (K): CA 57.902 57.902 56.966 0.936 RESID 52 (K): CB 29.293 29.293 29.745 -0.452 RESID 52 (K): H 8.091 8.091 7.989 0.102 RESID 53 (R): N 120.395 120.395 116.600 3.795 RESID 53 (R): HA 4.169 4.169 4.370 -0.201 RESID 53 (R): C 176.619 176.619 175.696 0.923 RESID 53 (R): CA 56.233 56.233 52.898 3.335 RESID 53 (R): CB 31.045 31.045 32.216 -1.171 RESID 53 (R): H 7.847 7.847 7.573 0.274 RESID 54 (S): N 116.987 116.987 116.765 0.222 RESID 54 (S): HA 4.186 4.186 4.278 -0.092 RESID 54 (S): C 175.755 175.755 175.017 0.738 RESID 54 (S): CA 58.559 58.559 59.262 -0.703 RESID 54 (S): CB 63.922 63.922 63.276 0.646 RESID 54 (S): H 8.810 8.810 7.789 1.021 RESID 55 (R): N 123.427 123.427 125.371 -1.944 RESID 55 (R): HA 4.403 4.403 4.331 0.072 RESID 55 (R): C 177.962 177.962 176.687 1.275 RESID 55 (R): CA 56.096 56.096 56.085 0.011 RESID 55 (R): CB 31.294 31.294 30.178 1.116 RESID 55 (R): H 8.976 8.976 8.542 0.434 RESID 56 (G): N 107.308 107.308 106.330 0.978 RESID 56 (G): C 171.856 171.856 173.777 -1.921 RESID 56 (G): CA 45.669 45.669 45.251 0.418 RESID 56 (G): H 9.375 9.375 8.543 0.832 RESID 57 (F): N 112.537 112.537 114.897 -2.360 RESID 57 (F): HA 5.201 5.201 5.425 -0.224 RESID 57 (F): C 172.646 172.646 173.056 -0.410 RESID 57 (F): CA 54.918 54.918 55.283 -0.365 RESID 57 (F): CB 41.743 41.743 40.986 0.757 RESID 57 (F): H 7.044 7.044 7.145 -0.101 RESID 58 (G): N 106.816 106.816 106.627 0.189 RESID 58 (G): C 169.931 169.931 171.165 -1.234 RESID 58 (G): CA 45.304 45.304 44.632 0.672 RESID 58 (G): H 8.345 8.345 8.324 0.021 RESID 59 (F): N 115.179 115.179 115.330 -0.151 RESID 59 (F): HA 5.645 5.645 5.590 0.055 RESID 59 (F): C 174.929 174.929 174.244 0.685 RESID 59 (F): CA 56.541 56.541 56.269 0.272 RESID 59 (F): CB 43.984 43.984 43.761 0.223 RESID 59 (F): H 8.903 8.903 8.763 0.140 RESID 60 (V): N 115.310 115.310 116.333 -1.023 RESID 60 (V): HA 4.540 4.540 4.873 -0.333 RESID 60 (V): C 173.246 173.246 174.810 -1.564 RESID 60 (V): CA 59.421 59.421 60.072 -0.651 RESID 60 (V): CB 34.678 34.678 33.621 1.057 RESID 60 (V): H 8.569 8.569 8.937 -0.368 RESID 61 (T): N 120.158 120.158 123.374 -3.216 RESID 61 (T): HA 5.068 5.068 4.920 0.148 RESID 61 (T): C 173.985 173.985 173.975 0.010 RESID 61 (T): CA 61.033 61.033 62.017 -0.984 RESID 61 (T): CB 70.114 70.114 69.883 0.231 RESID 61 (T): H 8.180 8.180 8.990 -0.810 RESID 62 (Y): N 125.280 125.280 127.270 -1.990 RESID 62 (Y): HA 5.357 5.357 4.820 0.537 RESID 62 (Y): C 176.696 176.696 176.059 0.637 RESID 62 (Y): CA 58.297 58.297 58.606 -0.309 RESID 62 (Y): CB 42.217 42.217 40.222 1.995 RESID 62 (Y): H 8.407 8.407 8.908 -0.501 RESID 63 (A): N 121.648 121.648 122.539 -0.891 RESID 63 (A): HA 4.052 4.052 4.252 -0.200 RESID 63 (A): C 178.252 178.252 177.493 0.759 RESID 63 (A): CA 55.269 55.269 54.375 0.894 RESID 63 (A): CB 19.068 19.068 19.672 -0.604 RESID 63 (A): H 8.749 8.749 9.000 -0.251 RESID 64 (T): N 105.238 105.238 111.564 -6.326 RESID 64 (T): HA 4.902 4.902 4.716 0.186 RESID 64 (T): C 174.667 174.667 174.489 0.178 RESID 64 (T): CA 59.184 59.184 60.916 -1.732 RESID 64 (T): CB 73.193 73.193 72.325 0.868 RESID 64 (T): H 7.992 7.992 7.721 0.271 RESID 65 (V): N 120.939 120.939 123.732 -2.793 RESID 65 (V): HA 3.670 3.670 3.682 -0.012 RESID 65 (V): C 177.446 177.446 177.059 0.387 RESID 65 (V): CA 65.535 65.535 66.231 -0.696 RESID 65 (V): CB 31.538 31.538 32.074 -0.536 RESID 65 (V): H 8.968 8.968 8.515 0.453 RESID 66 (E): N 120.818 120.818 119.115 1.703 RESID 66 (E): HA 4.045 4.045 3.880 0.165 RESID 66 (E): C 180.056 180.056 178.801 1.255 RESID 66 (E): CA 60.430 60.430 60.100 0.330 RESID 66 (E): CB 28.909 28.909 28.857 0.052 RESID 66 (E): H 8.686 8.686 8.765 -0.079 RESID 67 (E): N 120.729 120.729 117.936 2.793 RESID 67 (E): HA 3.853 3.853 4.060 -0.207 RESID 67 (E): C 177.040 177.040 178.549 -1.509 RESID 67 (E): CA 59.391 59.391 59.217 0.174 RESID 67 (E): CB 29.590 29.590 29.121 0.469 RESID 67 (E): H 7.487 7.487 7.835 -0.348 RESID 68 (V): N 118.408 118.408 119.896 -1.488 RESID 68 (V): HA 3.165 3.165 2.888 0.277 RESID 68 (V): C 178.293 178.293 177.367 0.926 RESID 68 (V): CA 66.391 66.391 66.876 -0.485 RESID 68 (V): CB 31.092 31.092 31.489 -0.397 RESID 68 (V): H 6.882 6.882 7.095 -0.213 RESID 69 (D): N 119.356 119.356 119.915 -0.559 RESID 69 (D): HA 4.128 4.128 4.203 -0.075 RESID 69 (D): C 178.765 178.765 178.419 0.346 RESID 69 (D): CA 57.394 57.394 58.008 -0.614 RESID 69 (D): CB 39.879 39.879 40.548 -0.669 RESID 69 (D): H 8.109 8.109 8.080 0.029 RESID 70 (A): N 123.031 123.031 120.839 2.192 RESID 70 (A): HA 4.070 4.070 4.108 -0.038 RESID 70 (A): C 180.518 180.518 179.275 1.243 RESID 70 (A): CA 55.209 55.209 54.957 0.252 RESID 70 (A): CB 18.104 18.104 18.390 -0.285 RESID 70 (A): H 7.736 7.736 7.894 -0.158 RESID 71 (A): N 121.446 121.446 120.483 0.963 RESID 71 (A): HA 3.034 3.034 3.646 -0.612 RESID 71 (A): C 182.248 182.248 179.489 2.759 RESID 71 (A): CA 55.251 55.251 54.261 0.990 RESID 71 (A): CB 17.976 17.976 18.444 -0.468 RESID 71 (A): H 8.101 8.101 7.410 0.691 RESID 72 (M): N 118.027 118.027 118.799 -0.772 RESID 72 (M): HA 4.430 4.430 4.137 0.293 RESID 72 (M): C 179.409 179.409 178.936 0.473 RESID 72 (M): CA 56.379 56.379 58.633 -2.254 RESID 72 (M): CB 30.498 30.498 32.042 -1.544 RESID 72 (M): H 8.681 8.681 8.442 0.239 RESID 73 (N): N 119.415 119.415 117.872 1.543 RESID 73 (N): HA 4.627 4.627 4.562 0.065 RESID 73 (N): C 175.014 175.014 176.666 -1.652 RESID 73 (N): CA 54.323 54.323 55.462 -1.139 RESID 73 (N): CB 38.468 38.468 38.341 0.127 RESID 73 (N): H 8.096 8.096 8.625 -0.529 RESID 74 (A): N 122.253 122.253 121.303 0.950 RESID 74 (A): HA 4.299 4.299 4.177 0.122 RESID 74 (A): C 175.305 175.305 177.231 -1.926 RESID 74 (A): CA 51.273 51.273 51.998 -0.725 RESID 74 (A): CB 18.922 18.922 18.753 0.169 RESID 74 (A): H 6.966 6.966 7.332 -0.366 RESID 75 (R): N 116.833 116.833 119.992 -3.159 RESID 75 (R): HA 3.608 3.608 4.133 -0.525 RESID 75 (R): CA 55.086 55.086 54.953 0.133 RESID 75 (R): CB 30.199 30.199 29.843 0.356 RESID 75 (R): H 6.749 6.749 7.136 -0.387 RESID 76 (P): HA 4.434 4.434 4.551 -0.117 RESID 76 (P): C 175.590 175.590 175.672 -0.082 RESID 76 (P): CA 61.614 61.614 62.601 -0.987 RESID 76 (P): CB 34.982 34.982 33.653 1.329 RESID 77 (H): N 122.039 122.039 118.285 3.754 RESID 77 (H): HA 4.559 4.559 4.942 -0.383 RESID 77 (H): C 173.137 173.137 174.375 -1.238 RESID 77 (H): CA 56.231 56.231 55.580 0.651 RESID 77 (H): CB 32.909 32.909 34.258 -1.349 RESID 77 (H): H 9.384 9.384 8.292 1.092 RESID 78 (K): N 125.607 125.607 123.445 2.162 RESID 78 (K): HA 4.939 4.939 5.206 -0.267 RESID 78 (K): C 174.858 174.858 174.190 0.668 RESID 78 (K): CA 54.755 54.755 55.681 -0.926 RESID 78 (K): CB 33.475 33.475 34.287 -0.812 RESID 78 (K): H 8.485 8.485 8.718 -0.233 RESID 79 (V): N 124.596 124.596 125.221 -0.625 RESID 79 (V): HA 3.955 3.955 3.733 0.222 RESID 79 (V): C 176.295 176.295 175.346 0.949 RESID 79 (V): CA 60.737 60.737 61.241 -0.504 RESID 79 (V): CB 33.249 33.249 33.379 -0.130 RESID 79 (V): H 8.581 8.581 8.161 0.420 RESID 80 (D): N 128.668 128.668 124.619 4.049 RESID 80 (D): HA 4.228 4.228 4.280 -0.052 RESID 80 (D): C 175.744 175.744 176.158 -0.414 RESID 80 (D): CA 55.882 55.882 55.307 0.575 RESID 80 (D): CB 39.692 39.692 40.112 -0.420 RESID 80 (D): H 9.553 9.553 9.158 0.395 RESID 81 (G): N 101.527 101.527 103.187 -1.660 RESID 81 (G): C 173.560 173.560 173.427 0.133 RESID 81 (G): CA 45.445 45.445 45.450 -0.006 RESID 81 (G): H 8.488 8.488 8.604 -0.116 RESID 82 (R): N 120.493 120.493 119.845 0.648 RESID 82 (R): HA 4.640 4.640 4.684 -0.044 RESID 82 (R): C 174.512 174.512 174.874 -0.362 RESID 82 (R): CA 53.161 53.161 54.085 -0.924 RESID 82 (R): CB 32.507 32.507 32.916 -0.409 RESID 82 (R): H 7.555 7.555 7.409 0.146 RESID 83 (V): N 124.855 124.855 127.460 -2.605 RESID 83 (V): HA 4.501 4.501 4.434 0.067 RESID 83 (V): C 176.701 176.701 175.546 1.155 RESID 83 (V): CA 63.290 63.290 62.264 1.026 RESID 83 (V): CB 30.867 30.867 30.899 -0.032 RESID 83 (V): H 8.633 8.633 8.648 -0.015 RESID 84 (V): N 122.944 122.944 124.482 -1.538 RESID 84 (V): HA 4.667 4.667 4.899 -0.232 RESID 84 (V): C 174.969 174.969 174.616 0.353 RESID 84 (V): CA 59.499 59.499 59.324 0.175 RESID 84 (V): CB 32.761 32.761 34.835 -2.074 RESID 84 (V): H 8.391 8.391 8.442 -0.051 RESID 85 (E): N 120.907 120.907 123.715 -2.808 RESID 85 (E): HA 5.087 5.087 4.971 0.116 RESID 85 (E): CA 52.949 52.949 52.333 0.616 RESID 85 (E): CB 31.367 31.367 31.026 0.341 RESID 85 (E): H 8.681 8.681 9.095 -0.414 RESID 86 (P): HA 5.383 5.383 4.953 0.430 RESID 86 (P): C 175.908 175.908 175.985 -0.077 RESID 86 (P): CA 61.444 61.444 62.528 -1.084 RESID 86 (P): CB 32.657 32.657 32.546 0.111 RESID 87 (K): N 121.252 121.252 120.679 0.573 RESID 87 (K): HA 4.688 4.688 5.046 -0.358 RESID 87 (K): C 175.676 175.676 175.991 -0.315 RESID 87 (K): CA 55.101 55.101 53.971 1.130 RESID 87 (K): CB 36.608 36.608 37.018 -0.410 RESID 87 (K): H 9.397 9.397 8.807 0.590 RESID 88 (R): N 123.272 123.272 121.063 2.209 RESID 88 (R): HA 4.375 4.375 4.449 -0.074 RESID 88 (R): C 177.011 177.011 176.710 0.301 RESID 88 (R): CA 57.209 57.209 55.771 1.438 RESID 88 (R): CB 30.452 30.452 30.778 -0.326 RESID 88 (R): H 8.940 8.940 8.915 0.025 RESID 89 (A): N 126.260 126.260 130.817 -4.557 RESID 89 (A): HA 4.259 4.259 4.457 -0.198 RESID 89 (A): C 177.452 177.452 176.820 0.632 RESID 89 (A): CA 53.712 53.712 52.080 1.632 RESID 89 (A): CB 18.824 18.824 18.450 0.374 RESID 89 (A): H 8.424 8.424 8.036 0.388 RESID 90 (V): N 115.835 115.835 124.037 -8.202 RESID 90 (V): HA 4.182 4.182 3.938 0.244 RESID 90 (V): C 175.397 175.397 176.670 -1.273 RESID 90 (V): CA 61.516 61.516 63.353 -1.837 RESID 90 (V): CB 33.448 33.448 32.047 1.401 RESID 90 (V): H 7.892 7.892 7.690 0.202 RESID 91 (S): N 119.224 119.224 122.656 -3.432 RESID 91 (S): HA 4.420 4.420 4.326 0.094 RESID 91 (S): CA 57.888 57.888 59.094 -1.206 RESID 91 (S): CB 63.788 63.788 64.125 -0.337 RESID 91 (S): H 8.327 8.327 8.549 -0.222 RESID 92 (R): HA 4.231 4.231 4.066 0.165 RESID 92 (R): C 176.651 176.651 177.631 -0.980 RESID 92 (R): CA 56.671 56.671 58.157 -1.486 RESID 92 (R): CB 30.776 30.776 29.900 0.876 RESID 92 (R): H 8.425 8.425 8.830 -0.405 RESID 93 (E): N 121.483 121.483 117.694 3.789 RESID 93 (E): HA 4.181 4.181 4.175 0.006 RESID 93 (E): C 176.605 176.605 177.921 -1.316 RESID 93 (E): CA 57.185 57.185 58.717 -1.532 RESID 93 (E): CB 30.015 30.015 29.273 0.742 RESID 93 (E): H 8.503 8.503 8.217 0.286 RESID 94 (D): N 121.305 121.305 118.970 2.335 RESID 94 (D): HA 4.540 4.540 4.583 -0.043 RESID 94 (D): C 176.744 176.744 178.352 -1.608 RESID 94 (D): CA 54.678 54.678 56.155 -1.477 RESID 94 (D): CB 41.183 41.183 41.282 -0.099 RESID 94 (D): H 8.229 8.229 7.779 0.450 RESID 95 (S): N 115.787 115.787 114.422 1.365 RESID 95 (S): HA 4.286 4.286 4.134 0.152 RESID 95 (S): C 174.602 174.602 174.856 -0.254 RESID 95 (S): CA 58.957 58.957 59.405 -0.448 RESID 95 (S): CB 64.524 64.524 62.907 1.617 RESID 95 (S): H 8.109 8.109 8.187 -0.078 RESID 96 (Q): N 120.796 120.796 118.847 1.949 RESID 96 (Q): HA 4.297 4.297 4.265 0.032 RESID 96 (Q): C 175.742 175.742 175.844 -0.102 RESID 96 (Q): CA 55.721 55.721 56.174 -0.453 RESID 96 (Q): CB 29.313 29.313 29.370 -0.057 RESID 96 (Q): H 8.161 8.161 7.219 0.942 RESID 97 (R): N 122.462 122.462 120.447 2.015 RESID 97 (R): HA 4.552 4.552 4.703 -0.151 RESID 97 (R): CA 54.096 54.096 52.453 1.643 RESID 97 (R): CB 30.115 30.115 29.233 0.882 RESID 97 (R): H 8.029 8.029 7.647 0.382 RESID 98 (P): HA 4.362 4.362 4.314 0.048 RESID 98 (P): C 177.715 177.715 177.518 0.197 RESID 98 (P): CA 63.592 63.592 63.562 0.030 RESID 98 (P): CB 31.955 31.955 31.422 0.533 RESID 99 (G): N 109.572 109.572 112.551 -2.979 RESID 99 (G): C 174.356 174.356 173.760 0.596 RESID 99 (G): CA 45.395 45.395 44.959 0.436 RESID 99 (G): H 8.516 8.516 8.719 -0.203 RESID 100 (A): N 123.418 123.418 120.397 3.021 RESID 100 (A): HA 4.141 4.141 4.092 0.049 RESID 100 (A): CA 53.160 53.160 53.149 0.011 RESID 100 (A): CB 19.185 19.185 19.880 -0.695 RESID 100 (A): H 8.015 8.015 7.562 0.453 RESID 101 (H): HA 4.502 4.502 4.401 0.101 RESID 101 (H): C 175.102 175.102 174.574 0.528 RESID 101 (H): CA 56.309 56.309 55.526 0.783 RESID 101 (H): CB 30.450 30.450 29.272 1.178 RESID 102 (L): N 122.495 122.495 120.850 1.645 RESID 102 (L): HA 4.263 4.263 4.432 -0.169 RESID 102 (L): C 177.020 177.020 177.069 -0.049 RESID 102 (L): CA 54.934 54.934 54.578 0.356 RESID 102 (L): CB 42.414 42.414 43.092 -0.678 RESID 102 (L): H 7.774 7.774 7.562 0.212 RESID 103 (T): N 115.720 115.720 118.484 -2.764 RESID 103 (T): HA 4.220 4.220 4.166 0.054 RESID 103 (T): C 174.185 174.185 174.091 0.094 RESID 103 (T): CA 60.917 60.917 62.879 -1.962 RESID 103 (T): CB 69.340 69.340 67.871 1.469 RESID 103 (T): H 8.001 8.001 8.307 -0.306 RESID 104 (V): N 122.004 122.004 126.520 -4.516 RESID 104 (V): HA 4.330 4.330 4.331 -0.001 RESID 104 (V): C 175.294 175.294 175.467 -0.173 RESID 104 (V): CA 61.877 61.877 61.616 0.261 RESID 104 (V): CB 34.220 34.220 33.139 1.081 RESID 104 (V): H 8.191 8.191 7.966 0.225 RESID 105 (K): N 121.406 121.406 125.821 -4.415 RESID 105 (K): HA 4.498 4.498 4.584 -0.086 RESID 105 (K): C 173.482 173.482 175.577 -2.095 RESID 105 (K): CA 56.433 56.433 55.828 0.605 RESID 105 (K): CB 33.245 33.245 32.849 0.396 RESID 105 (K): H 8.672 8.672 8.804 -0.132 RESID 106 (K): N 121.756 121.756 119.590 2.166 RESID 106 (K): HA 5.623 5.623 5.588 0.035 RESID 106 (K): C 175.153 175.153 175.501 -0.348 RESID 106 (K): CA 54.537 54.537 54.786 -0.249 RESID 106 (K): CB 37.407 37.407 36.261 1.145 RESID 106 (K): H 7.134 7.134 7.790 -0.656 RESID 107 (I): N 115.982 115.982 118.469 -2.487 RESID 107 (I): HA 5.110 5.110 5.300 -0.190 RESID 107 (I): C 174.525 174.525 174.085 0.440 RESID 107 (I): CA 59.009 59.009 58.963 0.046 RESID 107 (I): CB 40.552 40.552 41.644 -1.092 RESID 107 (I): H 8.948 8.948 8.803 0.145 RESID 108 (F): N 124.182 124.182 123.833 0.349 RESID 108 (F): HA 4.696 4.696 4.834 -0.138 RESID 108 (F): C 173.422 173.422 173.441 -0.019 RESID 108 (F): CA 56.567 56.567 55.611 0.956 RESID 108 (F): CB 41.596 41.596 42.050 -0.454 RESID 108 (F): H 9.103 9.103 8.875 0.228 RESID 109 (V): N 126.956 126.956 125.986 0.970 RESID 109 (V): HA 4.497 4.497 4.901 -0.404 RESID 109 (V): C 174.097 174.097 174.188 -0.091 RESID 109 (V): CA 60.493 60.493 60.137 0.356 RESID 109 (V): CB 33.266 33.266 33.342 -0.076 RESID 109 (V): H 8.338 8.338 8.407 -0.069 RESID 110 (G): N 113.617 113.617 112.898 0.719 RESID 110 (G): C 174.325 174.325 173.499 0.826 RESID 110 (G): CA 44.011 44.011 43.234 0.777 RESID 110 (G): H 9.173 9.173 8.593 0.580 RESID 111 (G): N 106.411 106.411 109.888 -3.477 RESID 111 (G): CA 46.359 46.359 45.207 1.152 RESID 111 (G): H 8.221 8.221 8.206 0.015 RESID 116 (T): HA 4.322 4.322 4.760 -0.438 RESID 116 (T): C 173.380 173.380 173.565 -0.185 RESID 116 (T): CA 63.000 63.000 61.772 1.228 RESID 117 (E): N 130.298 130.298 125.287 5.011 RESID 117 (E): HA 4.632 4.632 4.502 0.130 RESID 117 (E): C 177.632 177.632 176.736 0.896 RESID 117 (E): CA 53.853 53.853 54.492 -0.639 RESID 117 (E): CB 32.977 32.977 31.097 1.880 RESID 117 (E): H 11.190 11.190 8.524 2.666 RESID 118 (E): N 122.126 122.126 123.398 -1.272 RESID 118 (E): HA 3.627 3.627 3.910 -0.283 RESID 118 (E): C 179.294 179.294 177.986 1.308 RESID 118 (E): CA 61.689 61.689 60.454 1.235 RESID 118 (E): CB 29.075 29.075 29.375 -0.300 RESID 118 (E): H 9.339 9.339 8.993 0.346 RESID 119 (H): N 113.514 113.514 115.225 -1.711 RESID 119 (H): HA 4.265 4.265 4.321 -0.056 RESID 119 (H): C 176.566 176.566 178.171 -1.605 RESID 119 (H): CA 58.917 58.917 59.655 -0.738 RESID 119 (H): CB 28.187 28.187 28.992 -0.805 RESID 119 (H): H 8.240 8.240 8.749 -0.509 RESID 120 (H): N 118.629 118.629 118.369 0.260 RESID 120 (H): HA 4.332 4.332 4.290 0.042 RESID 120 (H): C 179.713 179.713 177.375 2.338 RESID 120 (H): CA 60.310 60.310 58.640 1.670 RESID 120 (H): CB 32.233 32.233 30.163 2.070 RESID 120 (H): H 6.474 6.474 7.262 -0.788 RESID 121 (L): N 117.249 117.249 116.244 1.005 RESID 121 (L): HA 4.179 4.179 4.364 -0.185 RESID 121 (L): C 178.020 178.020 178.547 -0.527 RESID 121 (L): CA 57.924 57.924 57.570 0.354 RESID 121 (L): CB 42.577 42.577 41.416 1.161 RESID 121 (L): H 7.132 7.132 7.681 -0.549 RESID 122 (R): N 121.766 121.766 121.286 0.480 RESID 122 (R): HA 3.741 3.741 4.019 -0.278 RESID 122 (R): C 177.023 177.023 178.021 -0.998 RESID 122 (R): CA 60.508 60.508 59.918 0.590 RESID 122 (R): CB 30.256 30.256 29.758 0.498 RESID 122 (R): H 8.759 8.759 8.937 -0.178 RESID 123 (D): N 116.299 116.299 117.793 -1.494 RESID 123 (D): HA 4.294 4.294 4.447 -0.153 RESID 123 (D): C 178.057 178.057 178.235 -0.178 RESID 123 (D): CA 57.076 57.076 57.108 -0.032 RESID 123 (D): CB 40.572 40.572 40.906 -0.334 RESID 123 (D): H 8.423 8.423 7.899 0.524 RESID 124 (Y): N 115.172 115.172 119.978 -4.806 RESID 124 (Y): HA 4.338 4.338 4.275 0.063 RESID 124 (Y): C 177.688 177.688 177.750 -0.062 RESID 124 (Y): CA 61.660 61.660 61.190 0.470 RESID 124 (Y): CB 39.847 39.847 38.902 0.945 RESID 124 (Y): H 7.212 7.212 7.453 -0.241 RESID 125 (F): N 113.932 113.932 117.865 -3.933 RESID 125 (F): HA 4.515 4.515 4.212 0.303 RESID 125 (F): C 178.209 178.209 178.392 -0.183 RESID 125 (F): CA 63.404 63.404 61.023 2.381 RESID 125 (F): CB 38.614 38.614 38.428 0.186 RESID 125 (F): H 8.802 8.802 8.908 -0.106 RESID 126 (E): N 120.515 120.515 119.128 1.387 RESID 126 (E): HA 4.884 4.884 4.578 0.306 RESID 126 (E): C 177.936 177.936 177.417 0.519 RESID 126 (E): CA 58.560 58.560 58.099 0.461 RESID 126 (E): CB 28.516 28.516 29.334 -0.818 RESID 126 (E): H 8.869 8.869 8.255 0.614 RESID 127 (Q): N 115.855 115.855 116.773 -0.918 RESID 127 (Q): HA 4.055 4.055 4.027 0.028 RESID 127 (Q): C 176.656 176.656 177.688 -1.032 RESID 127 (Q): CA 57.566 57.566 57.925 -0.359 RESID 127 (Q): CB 29.047 29.047 28.630 0.418 RESID 127 (Q): H 7.105 7.105 7.753 -0.648 RESID 128 (Y): N 116.626 116.626 116.538 0.088 RESID 128 (Y): HA 4.328 4.328 4.449 -0.121 RESID 128 (Y): C 175.596 175.596 175.587 0.009 RESID 128 (Y): CA 59.492 59.492 58.895 0.598 RESID 128 (Y): CB 39.539 39.539 39.671 -0.132 RESID 128 (Y): H 7.950 7.950 7.945 0.005 RESID 129 (G): N 107.386 107.386 103.492 3.894 RESID 129 (G): C 170.407 170.407 172.143 -1.736 RESID 129 (G): CA 44.819 44.819 45.125 -0.306 RESID 129 (G): H 7.492 7.492 7.599 -0.107 RESID 130 (K): N 117.786 117.786 120.975 -3.189 RESID 130 (K): HA 4.315 4.315 4.463 -0.148 RESID 130 (K): C 177.097 177.097 175.403 1.694 RESID 130 (K): CA 56.938 56.938 56.668 0.270 RESID 130 (K): CB 33.199 33.199 33.372 -0.173 RESID 130 (K): H 8.135 8.135 8.614 -0.479 RESID 131 (I): N 127.829 127.829 126.440 1.389 RESID 131 (I): HA 3.681 3.681 4.031 -0.350 RESID 131 (I): C 175.841 175.841 176.047 -0.206 RESID 131 (I): CA 61.625 61.625 60.491 1.134 RESID 131 (I): CB 40.441 40.441 39.597 0.844 RESID 131 (I): H 8.917 8.917 8.525 0.392 RESID 132 (E): N 128.437 128.437 127.702 0.735 RESID 132 (E): HA 4.320 4.320 4.315 0.005 RESID 132 (E): C 176.192 176.192 175.909 0.283 RESID 132 (E): CA 57.816 57.816 58.141 -0.325 RESID 132 (E): CB 31.670 31.670 31.180 0.490 RESID 132 (E): H 9.136 9.136 8.694 0.442 RESID 133 (V): N 115.096 115.096 117.265 -2.169 RESID 133 (V): HA 4.316 4.316 4.252 0.064 RESID 133 (V): C 172.860 172.860 173.710 -0.850 RESID 133 (V): CA 61.258 61.258 60.563 0.695 RESID 133 (V): CB 35.526 35.526 35.336 0.191 RESID 133 (V): H 7.272 7.272 7.424 -0.152 RESID 134 (I): N 126.870 126.870 124.832 2.038 RESID 134 (I): HA 4.464 4.464 4.287 0.177 RESID 134 (I): C 174.004 174.004 175.050 -1.046 RESID 134 (I): CA 60.904 60.904 60.253 0.651 RESID 134 (I): CB 40.408 40.408 39.799 0.609 RESID 134 (I): H 8.566 8.566 8.428 0.138 RESID 135 (E): N 128.037 128.037 128.721 -0.684 RESID 135 (E): HA 4.642 4.642 4.613 0.029 RESID 135 (E): C 174.883 174.883 175.209 -0.326 RESID 135 (E): CA 54.640 54.640 55.252 -0.612 RESID 135 (E): CB 33.259 33.259 30.604 2.655 RESID 135 (E): H 9.019 9.019 8.702 0.317 RESID 136 (I): N 126.668 126.668 125.725 0.943 RESID 136 (I): HA 3.898 3.898 4.354 -0.456 RESID 136 (I): C 176.157 176.157 175.420 0.737 RESID 136 (I): CA 61.336 61.336 59.571 1.765 RESID 136 (I): CB 37.397 37.397 37.868 -0.471 RESID 136 (I): H 8.967 8.967 8.505 0.462 RESID 137 (M): N 126.115 126.115 127.506 -1.391 RESID 137 (M): HA 4.679 4.679 4.659 0.020 RESID 137 (M): C 176.723 176.723 175.546 1.177 RESID 137 (M): CA 55.163 55.163 53.188 1.975 RESID 137 (M): CB 30.841 30.841 32.000 -1.159 RESID 137 (M): H 7.656 7.656 8.121 -0.465 RESID 138 (T): N 116.735 116.735 117.973 -1.238 RESID 138 (T): HA 4.746 4.746 4.487 0.259 RESID 138 (T): C 173.642 173.642 173.891 -0.249 RESID 138 (T): CA 60.385 60.385 61.448 -1.063 RESID 138 (T): CB 72.028 72.028 69.951 2.077 RESID 138 (T): H 8.551 8.551 8.365 0.186 RESID 139 (D): N 123.899 123.899 123.137 0.762 RESID 139 (D): HA 4.677 4.677 4.678 -0.001 RESID 139 (D): CA 53.728 53.728 54.175 -0.447 RESID 139 (D): CB 42.270 42.270 43.058 -0.788 RESID 139 (D): H 8.818 8.818 8.635 0.183 RESID 140 (R): HA 4.037 4.037 4.301 -0.264 RESID 140 (R): C 177.886 177.886 177.219 0.667 RESID 140 (R): CB 29.886 29.886 30.355 -0.469 RESID 141 (G): N 107.951 107.951 106.666 1.285 RESID 141 (G): C 174.861 174.861 175.531 -0.670 RESID 141 (G): CA 46.490 46.490 45.749 0.741 RESID 141 (G): H 8.635 8.635 8.274 0.361 RESID 142 (S): N 114.044 114.044 116.175 -2.131 RESID 142 (S): HA 4.533 4.533 4.524 0.009 RESID 142 (S): C 176.080 176.080 174.771 1.309 RESID 142 (S): CA 58.429 58.429 58.364 0.065 RESID 142 (S): CB 65.439 65.439 64.345 1.094 RESID 142 (S): H 8.034 8.034 8.698 -0.664 RESID 143 (G): N 112.348 112.348 107.928 4.420 RESID 143 (G): C 173.949 173.949 173.789 0.160 RESID 143 (G): CA 45.703 45.703 45.506 0.197 RESID 143 (G): H 8.363 8.363 7.750 0.613 RESID 144 (K): N 119.966 119.966 119.011 0.955 RESID 144 (K): HA 4.273 4.273 4.440 -0.167 RESID 144 (K): C 176.969 176.969 176.241 0.728 RESID 144 (K): CA 56.145 56.145 54.257 1.888 RESID 144 (K): CB 33.378 33.378 33.209 0.169 RESID 144 (K): H 7.786 7.786 7.840 -0.054 RESID 145 (K): N 123.668 123.668 122.286 1.382 RESID 145 (K): HA 4.187 4.187 4.337 -0.150 RESID 145 (K): C 177.498 177.498 175.660 1.838 RESID 145 (K): CA 57.392 57.392 55.958 1.434 RESID 145 (K): CB 32.577 32.577 30.972 1.605 RESID 145 (K): H 8.968 8.968 8.667 0.301 RESID 146 (R): N 119.700 119.700 119.171 0.529 RESID 146 (R): HA 4.294 4.294 4.498 -0.204 RESID 146 (R): CA 56.365 56.365 54.973 1.392 RESID 146 (R): CB 30.786 30.786 32.946 -2.160 RESID 146 (R): H 8.095 8.095 7.767 0.328 RESID 147 (G): N 110.572 110.572 107.609 2.963 RESID 147 (G): C 173.384 173.384 173.111 0.273 RESID 147 (G): CA 45.440 45.440 46.349 -0.909 RESID 147 (G): H 8.401 8.401 8.753 -0.352 RESID 148 (F): N 114.199 114.199 116.148 -1.949 RESID 148 (F): HA 5.194 5.194 5.303 -0.109 RESID 148 (F): C 172.409 172.409 172.718 -0.309 RESID 148 (F): CA 55.282 55.282 55.812 -0.530 RESID 148 (F): CB 41.869 41.869 40.348 1.521 RESID 148 (F): H 7.255 7.255 7.376 -0.121 RESID 149 (A): N 121.427 121.427 120.500 0.927 RESID 149 (A): HA 4.966 4.966 4.735 0.231 RESID 149 (A): C 174.084 174.084 174.488 -0.404 RESID 149 (A): CA 49.755 49.755 50.528 -0.773 RESID 149 (A): CB 25.094 25.094 22.713 2.381 RESID 149 (A): H 8.786 8.786 8.770 0.016 RESID 150 (F): N 114.425 114.425 116.022 -1.597 RESID 150 (F): HA 5.874 5.874 5.515 0.359 RESID 150 (F): C 176.196 176.196 174.403 1.793 RESID 150 (F): CA 56.070 56.070 57.052 -0.982 RESID 150 (F): CB 43.251 43.251 44.246 -0.995 RESID 150 (F): H 8.689 8.689 9.071 -0.382 RESID 151 (V): N 122.489 122.489 121.975 0.514 RESID 151 (V): HA 4.375 4.375 4.337 0.038 RESID 151 (V): C 173.932 173.932 174.928 -0.996 RESID 151 (V): CA 61.454 61.454 61.423 0.031 RESID 151 (V): CB 33.869 33.869 34.693 -0.824 RESID 151 (V): H 8.559 8.559 8.954 -0.395 RESID 152 (T): N 123.112 123.112 123.234 -0.122 RESID 152 (T): HA 4.995 4.995 4.898 0.097 RESID 152 (T): C 174.047 174.047 173.531 0.516 RESID 152 (T): CA 61.931 61.931 61.995 -0.064 RESID 152 (T): CB 69.689 69.689 69.417 0.272 RESID 152 (T): H 8.723 8.723 8.538 0.185 RESID 153 (F): N 127.746 127.746 126.272 1.474 RESID 153 (F): HA 4.840 4.840 4.644 0.196 RESID 153 (F): C 174.720 174.720 175.165 -0.445 RESID 153 (F): CA 58.098 58.098 58.205 -0.107 RESID 153 (F): CB 41.706 41.706 41.675 0.031 RESID 153 (F): H 9.368 9.368 9.126 0.242 RESID 154 (D): N 118.371 118.371 120.182 -1.811 RESID 154 (D): HA 4.486 4.486 4.590 -0.104 RESID 154 (D): C 175.668 175.668 175.445 0.223 RESID 154 (D): CA 56.114 56.114 56.400 -0.286 RESID 154 (D): CB 42.576 42.576 42.635 -0.059 RESID 154 (D): H 8.196 8.196 8.977 -0.781 RESID 155 (D): N 117.144 117.144 115.197 1.947 RESID 155 (D): HA 4.909 4.909 4.841 0.068 RESID 155 (D): C 176.392 176.392 175.917 0.475 RESID 155 (D): CA 52.615 52.615 52.059 0.556 RESID 155 (D): CB 44.471 44.471 44.009 0.462 RESID 155 (D): H 8.323 8.323 7.952 0.371 RESID 156 (H): N 121.508 121.508 119.971 1.537 RESID 156 (H): HA 4.336 4.336 4.626 -0.290 RESID 156 (H): C 176.855 176.855 176.508 0.347 RESID 156 (H): CA 58.593 58.593 57.495 1.098 RESID 156 (H): CB 29.703 29.703 30.105 -0.402 RESID 156 (H): H 8.492 8.492 8.446 0.046 RESID 157 (D): N 122.539 122.539 120.042 2.497 RESID 157 (D): HA 4.254 4.254 4.323 -0.069 RESID 157 (D): C 178.233 178.233 178.189 0.044 RESID 157 (D): CA 57.047 57.047 57.704 -0.657 RESID 157 (D): CB 40.875 40.875 40.502 0.373 RESID 157 (D): H 8.345 8.345 8.320 0.025 RESID 158 (S): N 113.623 113.623 114.214 -0.591 RESID 158 (S): HA 3.899 3.899 4.054 -0.155 RESID 158 (S): C 174.750 174.750 175.989 -1.239 RESID 158 (S): CA 61.914 61.914 61.565 0.349 RESID 158 (S): CB 63.088 63.088 62.338 0.750 RESID 158 (S): H 7.424 7.424 7.997 -0.573 RESID 159 (V): N 118.448 118.448 122.313 -3.865 RESID 159 (V): HA 2.913 2.913 3.476 -0.563 RESID 159 (V): C 177.269 177.269 177.562 -0.293 RESID 159 (V): CA 66.512 66.512 65.987 0.525 RESID 159 (V): CB 31.395 31.395 31.415 -0.020 RESID 159 (V): H 6.484 6.484 6.926 -0.442 RESID 160 (D): N 119.064 119.064 119.970 -0.906 RESID 160 (D): HA 4.275 4.275 4.366 -0.091 RESID 160 (D): C 178.284 178.284 178.517 -0.233 RESID 160 (D): CA 57.798 57.798 57.857 -0.059 RESID 160 (D): CB 40.288 40.288 40.810 -0.522 RESID 160 (D): H 7.663 7.663 8.273 -0.610 RESID 161 (K): N 116.568 116.568 118.781 -2.213 RESID 161 (K): HA 4.030 4.030 4.063 -0.033 RESID 161 (K): C 178.205 178.205 178.383 -0.178 RESID 161 (K): CA 58.796 58.796 59.523 -0.727 RESID 161 (K): CB 33.298 33.298 32.675 0.623 RESID 161 (K): H 7.465 7.465 7.959 -0.494 RESID 162 (I): N 119.457 119.457 116.785 2.672 RESID 162 (I): HA 3.241 3.241 3.900 -0.659 RESID 162 (I): C 179.129 179.129 177.942 1.187 RESID 162 (I): CA 65.201 65.201 64.499 0.702 RESID 162 (I): CB 39.170 39.170 38.170 1.000 RESID 162 (I): H 7.367 7.367 7.077 0.290 RESID 163 (V): N 109.705 109.705 118.391 -8.686 RESID 163 (V): HA 4.093 4.093 3.954 0.139 RESID 163 (V): C 176.685 176.685 177.020 -0.335 RESID 163 (V): CA 64.137 64.137 64.332 -0.195 RESID 163 (V): CB 30.720 30.720 30.385 0.335 RESID 163 (V): H 7.814 7.814 7.865 -0.051 RESID 164 (I): N 118.885 118.885 119.167 -0.282 RESID 164 (I): HA 3.968 3.968 3.857 0.111 RESID 164 (I): C 176.006 176.006 176.715 -0.709 RESID 164 (I): CA 63.328 63.328 63.813 -0.485 RESID 164 (I): CB 38.136 38.136 38.165 -0.029 RESID 164 (I): H 6.979 6.979 7.272 -0.293 RESID 165 (Q): N 120.509 120.509 117.583 2.926 RESID 165 (Q): HA 4.472 4.472 4.488 -0.016 RESID 165 (Q): C 174.808 174.808 174.978 -0.170 RESID 165 (Q): CA 54.743 54.743 54.421 0.322 RESID 165 (Q): CB 30.183 30.183 28.980 1.203 RESID 165 (Q): H 7.490 7.490 7.775 -0.285 RESID 166 (K): N 122.953 122.953 124.166 -1.213 RESID 166 (K): HA 3.992 3.992 4.062 -0.070 RESID 166 (K): C 175.496 175.496 175.390 0.106 RESID 166 (K): CA 59.718 59.718 58.960 0.758 RESID 166 (K): CB 33.115 33.115 33.020 0.095 RESID 166 (K): H 8.085 8.085 8.768 -0.683 RESID 167 (Y): N 114.210 114.210 114.369 -0.159 RESID 167 (Y): HA 5.457 5.457 5.433 0.024 RESID 167 (Y): C 175.593 175.593 175.792 -0.199 RESID 167 (Y): CA 56.417 56.417 56.898 -0.481 RESID 167 (Y): CB 40.057 40.057 40.943 -0.886 RESID 167 (Y): H 7.740 7.740 7.649 0.091 RESID 168 (H): N 122.617 122.617 121.777 0.840 RESID 168 (H): HA 4.526 4.526 5.023 -0.497 RESID 168 (H): C 174.213 174.213 174.427 -0.214 RESID 168 (H): CA 55.233 55.233 55.077 0.157 RESID 168 (H): CB 34.906 34.906 34.358 0.548 RESID 168 (H): H 9.035 9.035 9.232 -0.197 RESID 169 (T): N 121.981 121.981 119.355 2.626 RESID 169 (T): HA 4.722 4.722 4.720 0.002 RESID 169 (T): C 172.973 172.973 173.629 -0.656 RESID 169 (T): CA 61.620 61.620 62.341 -0.721 RESID 169 (T): CB 68.692 68.692 68.612 0.080 RESID 169 (T): H 8.784 8.784 8.688 0.096 RESID 170 (V): N 125.540 125.540 126.186 -0.646 RESID 170 (V): HA 3.751 3.751 3.816 -0.065 RESID 170 (V): C 175.997 175.997 175.947 0.050 RESID 170 (V): CA 60.770 60.770 59.497 1.273 RESID 170 (V): CB 34.216 34.216 33.235 0.981 RESID 170 (V): H 8.268 8.268 8.875 -0.607 RESID 171 (N): N 126.811 126.811 125.492 1.319 RESID 171 (N): HA 4.065 4.065 4.235 -0.170 RESID 171 (N): C 174.266 174.266 175.093 -0.827 RESID 171 (N): CA 53.184 53.184 53.686 -0.502 RESID 171 (N): CB 37.436 37.436 37.684 -0.248 RESID 171 (N): H 9.437 9.437 9.014 0.423 RESID 172 (G): N 100.629 100.629 104.070 -3.441 RESID 172 (G): C 173.335 173.335 173.787 -0.452 RESID 172 (G): CA 45.154 45.154 45.536 -0.383 RESID 172 (G): H 8.194 8.194 8.385 -0.191 RESID 173 (H): N 119.555 119.555 118.645 0.910 RESID 173 (H): HA 4.860 4.860 4.665 0.195 RESID 173 (H): CA 53.723 53.723 55.134 -1.411 RESID 173 (H): CB 31.589 31.589 32.956 -1.367 RESID 173 (H): H 7.657 7.657 7.720 -0.063 RESID 174 (N): N 122.936 122.936 126.017 -3.081 RESID 174 (N): HA 4.794 4.794 5.193 -0.399 RESID 174 (N): C 174.918 174.918 174.758 0.160 RESID 174 (N): CA 53.748 53.748 54.197 -0.449 RESID 174 (N): CB 38.185 38.185 38.541 -0.356 RESID 174 (N): H 8.828 8.828 8.249 0.579 RESID 175 (C): N 126.425 126.425 122.788 3.637 RESID 175 (C): HA 4.872 4.872 4.734 0.138 RESID 175 (C): C 173.853 173.853 173.758 0.095 RESID 175 (C): CA 59.380 59.380 56.502 2.878 RESID 175 (C): CB 29.966 29.966 30.687 -0.721 RESID 175 (C): H 9.078 9.078 8.987 0.091 RESID 176 (E): N 124.488 124.488 121.576 2.912 RESID 176 (E): HA 4.661 4.661 4.750 -0.089 RESID 176 (E): C 175.343 175.343 175.424 -0.081 RESID 176 (E): CA 55.296 55.296 55.580 -0.284 RESID 176 (E): CB 31.550 31.550 31.552 -0.002 RESID 176 (E): H 8.161 8.161 8.666 -0.505 RESID 177 (V): N 122.521 122.521 120.972 1.549 RESID 177 (V): HA 5.628 5.628 5.680 -0.052 RESID 177 (V): C 175.720 175.720 174.228 1.492 RESID 177 (V): CA 59.713 59.713 58.950 0.763 RESID 177 (V): CB 34.523 34.523 36.370 -1.847 RESID 177 (V): H 8.684 8.684 9.014 -0.330 RESID 178 (R): N 119.915 119.915 117.403 2.512 RESID 178 (R): HA 4.746 4.746 4.615 0.131 RESID 178 (R): C 175.689 175.689 174.762 0.927 RESID 178 (R): CA 54.212 54.212 55.144 -0.932 RESID 178 (R): CB 34.184 34.184 32.428 1.756 RESID 178 (R): H 8.701 8.701 8.257 0.444 RESID 179 (K): N 121.001 121.001 120.871 0.130 RESID 179 (K): HA 4.098 4.098 4.284 -0.186 RESID 179 (K): C 176.026 176.026 176.169 -0.143 RESID 179 (K): CA 59.027 59.027 56.558 2.469 RESID 179 (K): CB 33.377 33.377 31.931 1.446 RESID 179 (K): H 8.990 8.990 8.277 0.713 RESID 180 (A): N 126.810 126.810 128.710 -1.900 RESID 180 (A): HA 4.565 4.565 4.749 -0.184 RESID 180 (A): C 175.318 175.318 175.498 -0.180 RESID 180 (A): CA 51.432 51.432 50.843 0.589 RESID 180 (A): CB 19.201 19.201 21.052 -1.851 RESID 180 (A): H 8.378 8.378 8.689 -0.311 RESID 181 (L): N 122.300 122.300 124.478 -2.178 RESID 181 (L): HA 4.401 4.401 4.494 -0.093 RESID 181 (L): CA 54.737 54.737 54.021 0.716 RESID 181 (L): CB 43.199 43.199 42.728 0.471 RESID 181 (L): H 8.001 8.001 8.563 -0.562 RESID 182 (S): HA 4.406 4.406 4.321 0.085 RESID 182 (S): CA 58.100 58.100 58.056 0.044 RESID 182 (S): CB 64.440 64.440 64.091 0.349 RESID 183 (K): HA 4.101 4.101 3.988 0.113 RESID 183 (K): C 177.343 177.343 178.961 -1.618 RESID 183 (K): CA 57.744 57.744 59.314 -1.570 RESID 183 (K): CB 32.586 32.586 31.953 0.633 RESID 184 (Q): N 120.056 120.056 119.937 0.119 RESID 184 (Q): HA 4.167 4.167 4.063 0.104 RESID 184 (Q): C 176.718 176.718 177.732 -1.014 RESID 184 (Q): CA 56.981 56.981 59.581 -2.600 RESID 184 (Q): CB 28.990 28.990 28.034 0.956 RESID 184 (Q): H 8.320 8.320 8.756 -0.436 RESID 185 (E): N 121.610 121.610 119.872 1.738 RESID 185 (E): HA 4.132 4.132 4.071 0.061 RESID 185 (E): C 177.117 177.117 179.276 -2.159 RESID 185 (E): CA 57.234 57.234 59.391 -2.157 RESID 185 (E): CB 30.235 30.235 28.878 1.357 RESID 185 (E): H 8.143 8.143 8.670 -0.527 RESID 186 (M): N 120.092 120.092 118.265 1.827 RESID 186 (M): HA 4.289 4.289 4.180 0.109 RESID 186 (M): C 176.438 176.438 178.257 -1.819 RESID 186 (M): CA 56.069 56.069 58.614 -2.546 RESID 186 (M): CB 32.847 32.847 32.590 0.257 RESID 186 (M): H 8.195 8.195 8.441 -0.246 RESID 187 (A): N 124.104 124.104 121.622 2.482 RESID 187 (A): HA 4.297 4.297 4.183 0.114 RESID 187 (A): C 178.107 178.107 178.352 -0.245 RESID 187 (A): CA 52.912 52.912 53.260 -0.348 RESID 187 (A): CB 19.060 19.060 19.369 -0.309 RESID 187 (A): H 8.060 8.060 7.784 0.276 RESID 188 (S): N 114.374 114.374 113.075 1.299 RESID 188 (S): HA 4.357 4.357 4.082 0.275 RESID 188 (S): C 174.757 174.757 173.917 0.840 RESID 188 (S): CA 58.598 58.598 59.300 -0.702 RESID 188 (S): CB 63.734 63.734 61.484 2.250 RESID 188 (S): H 8.173 8.173 8.397 -0.224 RESID 189 (A): N 125.637 125.637 121.672 3.965 RESID 189 (A): HA 4.246 4.246 4.540 -0.294 RESID 189 (A): CA 53.015 53.015 50.950 2.065 RESID 189 (A): CB 19.069 19.069 20.458 -1.389 RESID 189 (A): H 8.207 8.207 7.796 0.411 N HA C CA CB H RESID 6 (S): -0.177 -0.550 ----- -0.104 -0.829 -0.033 RESID 7 (P): ----- -0.236 1.113 0.385 -1.236 ----- RESID 8 (K): 0.724 -0.103 0.919 -0.236 0.187 -0.149 RESID 9 (E): 0.294 -0.049 ----- 0.725 -0.017 0.486 RESID 10 (P): ----- -0.053 -0.635 0.875 -0.436 ----- RESID 11 (E): 2.177 -0.187 -0.060 -0.042 0.970 -0.112 RESID 12 (Q): -0.901 -0.214 -0.224 0.422 -0.061 0.108 RESID 13 (L): -2.368 -0.174 0.659 0.244 -0.110 -0.362 RESID 14 (R): 3.014 -0.096 -2.710 0.330 -1.574 -0.064 RESID 15 (K): -2.467 0.049 ----- -0.124 0.536 -1.166 RESID 16 (L): 1.943 -0.239 0.631 0.237 -0.453 0.525 RESID 17 (F): -1.241 -0.640 0.376 1.137 -0.700 -0.342 RESID 18 (I): -1.110 -0.274 -1.016 1.154 -0.092 -0.182 RESID 19 (G): 0.443 ----- 0.562 0.506 ----- -0.705 RESID 20 (G): -3.140 ----- 1.069 1.368 ----- 0.401 RESID 21 (L): -4.108 -0.195 2.508 -0.246 0.287 -0.663 RESID 22 (S): 0.322 -0.396 1.553 0.752 -1.247 1.120 RESID 23 (F): 4.661 -0.228 0.499 0.626 -1.854 -0.089 RESID 24 (E): 0.454 -0.228 2.144 1.621 -0.574 0.778 RESID 25 (T): 1.016 -0.299 -0.011 0.324 -0.763 -0.083 RESID 26 (T): 1.451 -0.060 -0.741 -0.028 1.094 0.397 RESID 27 (D): -1.581 -0.386 0.547 0.945 -0.449 -0.042 RESID 28 (E): -3.214 -0.033 0.375 1.123 0.343 -0.309 RESID 29 (S): 4.473 0.042 1.405 0.943 ----- 0.960 RESID 30 (L): 3.144 -0.097 0.440 0.271 0.832 0.325 RESID 31 (R): 1.833 -0.023 -0.506 -0.410 0.606 -0.579 RESID 32 (S): -0.637 -0.119 0.482 -0.194 0.101 0.323 RESID 33 (H): -4.113 -0.060 -0.657 0.755 0.351 -0.358 RESID 34 (F): -5.531 -0.282 0.872 2.542 -0.673 -0.051 RESID 35 (E): 4.216 0.515 -1.130 -0.066 -0.546 0.584 RESID 36 (Q): -0.946 -0.244 -0.807 0.495 -0.531 -0.546 RESID 37 (W): -2.537 -0.386 -2.785 3.045 -2.206 -0.922 RESID 38 (G): 0.998 ----- -0.762 0.637 ----- -0.338 RESID 39 (T): -0.728 -0.016 -0.279 -1.312 1.038 0.303 RESID 40 (L): -1.923 0.273 0.253 -1.223 -0.714 0.166 RESID 41 (T): 1.418 -0.126 0.549 -0.009 -2.066 -0.034 RESID 42 (D): -2.214 -0.192 0.860 -0.003 0.179 -0.316 RESID 43 (C): 1.361 -0.577 -0.611 1.696 -3.941 -0.091 RESID 44 (V): -0.739 0.094 -0.170 -0.552 0.278 -0.450 RESID 45 (V): -3.546 -0.171 1.306 0.123 0.698 -0.175 RESID 46 (M): -0.802 0.177 0.438 0.297 0.696 0.216 RESID 47 (R): -2.614 0.105 ----- -0.178 1.647 0.451 RESID 48 (D): 2.966 -0.155 0.052 0.435 1.091 0.048 RESID 49 (P): ----- -0.052 0.617 0.668 0.073 ----- RESID 50 (N): -0.213 0.076 0.284 0.478 -0.102 0.319 RESID 51 (T): -3.631 -0.242 2.193 -0.222 0.329 -0.522 RESID 52 (K): -2.790 -0.197 0.185 0.936 -0.452 0.102 RESID 53 (R): 3.795 -0.201 0.923 3.335 -1.171 0.274 RESID 54 (S): 0.222 -0.092 0.738 -0.703 0.646 1.021 RESID 55 (R): -1.944 0.072 1.275 0.011 1.116 0.434 RESID 56 (G): 0.978 ----- -1.921 0.418 ----- 0.832 RESID 57 (F): -2.360 -0.224 -0.410 -0.365 0.757 -0.101 RESID 58 (G): 0.189 ----- -1.234 0.672 ----- 0.021 RESID 59 (F): -0.151 0.055 0.685 0.272 0.223 0.140 RESID 60 (V): -1.023 -0.333 -1.564 -0.651 1.057 -0.368 RESID 61 (T): -3.216 0.148 0.010 -0.984 0.231 -0.810 RESID 62 (Y): -1.990 0.537 0.637 -0.309 1.995 -0.501 RESID 63 (A): -0.891 -0.200 0.759 0.894 -0.604 -0.251 RESID 64 (T): -6.326 0.186 0.178 -1.732 0.868 0.271 RESID 65 (V): -2.793 -0.012 0.387 -0.696 -0.536 0.453 RESID 66 (E): 1.703 0.165 1.255 0.330 0.052 -0.079 RESID 67 (E): 2.793 -0.207 -1.509 0.174 0.469 -0.348 RESID 68 (V): -1.488 0.277 0.926 -0.485 -0.397 -0.213 RESID 69 (D): -0.559 -0.075 0.346 -0.614 -0.669 0.029 RESID 70 (A): 2.192 -0.038 1.243 0.252 -0.285 -0.158 RESID 71 (A): 0.963 -0.612 2.759 0.990 -0.468 0.691 RESID 72 (M): -0.772 0.293 0.473 -2.254 -1.544 0.239 RESID 73 (N): 1.543 0.065 -1.652 -1.139 0.127 -0.529 RESID 74 (A): 0.950 0.122 -1.926 -0.725 0.169 -0.366 RESID 75 (R): -3.159 -0.525 ----- 0.133 0.356 -0.387 RESID 76 (P): ----- -0.117 -0.082 -0.987 1.329 ----- RESID 77 (H): 3.754 -0.383 -1.238 0.651 -1.349 1.092 RESID 78 (K): 2.162 -0.267 0.668 -0.926 -0.812 -0.233 RESID 79 (V): -0.625 0.222 0.949 -0.504 -0.130 0.420 RESID 80 (D): 4.049 -0.052 -0.414 0.575 -0.420 0.395 RESID 81 (G): -1.660 ----- 0.133 -0.006 ----- -0.116 RESID 82 (R): 0.648 -0.044 -0.362 -0.924 -0.409 0.146 RESID 83 (V): -2.605 0.067 1.155 1.026 -0.032 -0.015 RESID 84 (V): -1.538 -0.232 0.353 0.175 -2.074 -0.051 RESID 85 (E): -2.808 0.116 ----- 0.616 0.341 -0.414 RESID 86 (P): ----- 0.430 -0.077 -1.084 0.111 ----- RESID 87 (K): 0.573 -0.358 -0.315 1.130 -0.410 0.590 RESID 88 (R): 2.209 -0.074 0.301 1.438 -0.326 0.025 RESID 89 (A): -4.557 -0.198 0.632 1.632 0.374 0.388 RESID 90 (V): -8.202 0.244 -1.273 -1.837 1.401 0.202 RESID 91 (S): -3.432 0.094 ----- -1.206 -0.337 -0.222 RESID 92 (R): ----- 0.165 -0.980 -1.486 0.876 -0.405 RESID 93 (E): 3.789 0.006 -1.316 -1.532 0.742 0.286 RESID 94 (D): 2.335 -0.043 -1.608 -1.477 -0.099 0.450 RESID 95 (S): 1.365 0.152 -0.254 -0.448 1.617 -0.078 RESID 96 (Q): 1.949 0.032 -0.102 -0.453 -0.057 0.942 RESID 97 (R): 2.015 -0.151 ----- 1.643 0.882 0.382 RESID 98 (P): ----- 0.048 0.197 0.030 0.533 ----- RESID 99 (G): -2.979 ----- 0.596 0.436 ----- -0.203 RESID 100 (A): 3.021 0.049 ----- 0.011 -0.695 0.453 RESID 101 (H): ----- 0.101 0.528 0.783 1.178 ----- RESID 102 (L): 1.645 -0.169 -0.049 0.356 -0.678 0.212 RESID 103 (T): -2.764 0.054 0.094 -1.962 1.469 -0.306 RESID 104 (V): -4.516 -0.001 -0.173 0.261 1.081 0.225 RESID 105 (K): -4.415 -0.086 -2.095 0.605 0.396 -0.132 RESID 106 (K): 2.166 0.035 -0.348 -0.249 1.145 -0.656 RESID 107 (I): -2.487 -0.190 0.440 0.046 -1.092 0.145 RESID 108 (F): 0.349 -0.138 -0.019 0.956 -0.454 0.228 RESID 109 (V): 0.970 -0.404 -0.091 0.356 -0.076 -0.069 RESID 110 (G): 0.719 ----- 0.826 0.777 ----- 0.580 RESID 111 (G): -3.477 ----- ----- 1.152 ----- 0.015 RESID 116 (T): ----- -0.438 -0.185 1.228 ----- ----- RESID 117 (E): 5.011 0.130 0.896 -0.639 1.880 2.666 RESID 118 (E): -1.272 -0.283 1.308 1.235 -0.300 0.346 RESID 119 (H): -1.711 -0.056 -1.605 -0.738 -0.805 -0.509 RESID 120 (H): 0.260 0.042 2.338 1.670 2.070 -0.788 RESID 121 (L): 1.005 -0.185 -0.527 0.354 1.161 -0.549 RESID 122 (R): 0.480 -0.278 -0.998 0.590 0.498 -0.178 RESID 123 (D): -1.494 -0.153 -0.178 -0.032 -0.334 0.524 RESID 124 (Y): -4.806 0.063 -0.062 0.470 0.945 -0.241 RESID 125 (F): -3.933 0.303 -0.183 2.381 0.186 -0.106 RESID 126 (E): 1.387 0.306 0.519 0.461 -0.818 0.614 RESID 127 (Q): -0.918 0.028 -1.032 -0.359 0.418 -0.648 RESID 128 (Y): 0.088 -0.121 0.009 0.598 -0.132 0.005 RESID 129 (G): 3.894 ----- -1.736 -0.306 ----- -0.107 RESID 130 (K): -3.189 -0.148 1.694 0.270 -0.173 -0.479 RESID 131 (I): 1.389 -0.350 -0.206 1.134 0.844 0.392 RESID 132 (E): 0.735 0.005 0.283 -0.325 0.490 0.442 RESID 133 (V): -2.169 0.064 -0.850 0.695 0.191 -0.152 RESID 134 (I): 2.038 0.177 -1.046 0.651 0.609 0.138 RESID 135 (E): -0.684 0.029 -0.326 -0.612 2.655 0.317 RESID 136 (I): 0.943 -0.456 0.737 1.765 -0.471 0.462 RESID 137 (M): -1.391 0.020 1.177 1.975 -1.159 -0.465 RESID 138 (T): -1.238 0.259 -0.249 -1.063 2.077 0.186 RESID 139 (D): 0.762 -0.001 ----- -0.447 -0.788 0.183 RESID 140 (R): ----- -0.264 0.667 ----- -0.469 ----- RESID 141 (G): 1.285 ----- -0.670 0.741 ----- 0.361 RESID 142 (S): -2.131 0.009 1.309 0.065 1.094 -0.664 RESID 143 (G): 4.420 ----- 0.160 0.197 ----- 0.613 RESID 144 (K): 0.955 -0.167 0.728 1.888 0.169 -0.054 RESID 145 (K): 1.382 -0.150 1.838 1.434 1.605 0.301 RESID 146 (R): 0.529 -0.204 ----- 1.392 -2.160 0.328 RESID 147 (G): 2.963 ----- 0.273 -0.909 ----- -0.352 RESID 148 (F): -1.949 -0.109 -0.309 -0.530 1.521 -0.121 RESID 149 (A): 0.927 0.231 -0.404 -0.773 2.381 0.016 RESID 150 (F): -1.597 0.359 1.793 -0.982 -0.995 -0.382 RESID 151 (V): 0.514 0.038 -0.996 0.031 -0.824 -0.395 RESID 152 (T): -0.122 0.097 0.516 -0.064 0.272 0.185 RESID 153 (F): 1.474 0.196 -0.445 -0.107 0.031 0.242 RESID 154 (D): -1.811 -0.104 0.223 -0.286 -0.059 -0.781 RESID 155 (D): 1.947 0.068 0.475 0.556 0.462 0.371 RESID 156 (H): 1.537 -0.290 0.347 1.098 -0.402 0.046 RESID 157 (D): 2.497 -0.069 0.044 -0.657 0.373 0.025 RESID 158 (S): -0.591 -0.155 -1.239 0.349 0.750 -0.573 RESID 159 (V): -3.865 -0.563 -0.293 0.525 -0.020 -0.442 RESID 160 (D): -0.906 -0.091 -0.233 -0.059 -0.522 -0.610 RESID 161 (K): -2.213 -0.033 -0.178 -0.727 0.623 -0.494 RESID 162 (I): 2.672 -0.659 1.187 0.702 1.000 0.290 RESID 163 (V): -8.686 0.139 -0.335 -0.195 0.335 -0.051 RESID 164 (I): -0.282 0.111 -0.709 -0.485 -0.029 -0.293 RESID 165 (Q): 2.926 -0.016 -0.170 0.322 1.203 -0.285 RESID 166 (K): -1.213 -0.070 0.106 0.758 0.095 -0.683 RESID 167 (Y): -0.159 0.024 -0.199 -0.481 -0.886 0.091 RESID 168 (H): 0.840 -0.497 -0.214 0.157 0.548 -0.197 RESID 169 (T): 2.626 0.002 -0.656 -0.721 0.080 0.096 RESID 170 (V): -0.646 -0.065 0.050 1.273 0.981 -0.607 RESID 171 (N): 1.319 -0.170 -0.827 -0.502 -0.248 0.423 RESID 172 (G): -3.441 ----- -0.452 -0.383 ----- -0.191 RESID 173 (H): 0.910 0.195 ----- -1.411 -1.367 -0.063 RESID 174 (N): -3.081 -0.399 0.160 -0.449 -0.356 0.579 RESID 175 (C): 3.637 0.138 0.095 2.878 -0.721 0.091 RESID 176 (E): 2.912 -0.089 -0.081 -0.284 -0.002 -0.505 RESID 177 (V): 1.549 -0.052 1.492 0.763 -1.847 -0.330 RESID 178 (R): 2.512 0.131 0.927 -0.932 1.756 0.444 RESID 179 (K): 0.130 -0.186 -0.143 2.469 1.446 0.713 RESID 180 (A): -1.900 -0.184 -0.180 0.589 -1.851 -0.311 RESID 181 (L): -2.178 -0.093 ----- 0.716 0.471 -0.562 RESID 182 (S): ----- 0.085 ----- 0.044 0.349 ----- RESID 183 (K): ----- 0.113 -1.618 -1.570 0.633 ----- RESID 184 (Q): 0.119 0.104 -1.014 -2.600 0.956 -0.436 RESID 185 (E): 1.738 0.061 -2.159 -2.157 1.357 -0.527 RESID 186 (M): 1.827 0.109 -1.819 -2.546 0.257 -0.246 RESID 187 (A): 2.482 0.114 -0.245 -0.348 -0.309 0.276 RESID 188 (S): 1.299 0.275 0.840 -0.702 2.250 -0.224 RESID 189 (A): 3.965 -0.294 ----- 2.065 -1.389 0.411 DATA CS_STAT_INFO N RMS: 2.525 ppm Count: 169 Average Difference: 0.183 +/- 2.526 ppm DATA CS_STAT_INFO HA RMS: 0.255 ppm Count: 195 Average Difference: 0.051 +/- 0.250 ppm DATA CS_STAT_INFO C RMS: 0.985 ppm Count: 165 Average Difference: -0.043 +/- 0.987 ppm DATA CS_STAT_INFO CA RMS: 1.023 ppm Count: 180 Average Difference: -0.160 +/- 1.014 ppm DATA CS_STAT_INFO CB RMS: 1.007 ppm Count: 165 Average Difference: -0.073 +/- 1.007 ppm DATA CS_STAT_INFO HN RMS: 0.474 ppm Count: 170 Average Difference: -0.009 +/- 0.475 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 5 (E): N 122.509 122.509 124.742 -2.233 RESID 5 (E): HA 4.345 4.345 4.650 -0.305 RESID 5 (E): C 176.240 176.240 175.708 0.532 RESID 5 (E): CA 56.190 56.190 56.089 0.101 RESID 5 (E): CB 30.611 30.611 30.602 0.009 RESID 5 (E): H 8.321 8.321 8.544 -0.223 RESID 6 (S): N 118.728 118.728 116.602 2.126 RESID 6 (S): HA 4.342 4.342 4.800 -0.458 RESID 6 (S): CA 56.305 56.305 55.833 0.472 RESID 6 (S): CB 63.241 63.241 63.937 -0.696 RESID 6 (S): H 8.349 8.349 7.768 0.581 RESID 7 (P): HA 4.427 4.427 4.880 -0.453 RESID 7 (P): C 177.027 177.027 176.028 0.999 RESID 7 (P): CA 63.271 63.271 62.416 0.855 RESID 7 (P): CB 32.111 32.111 33.064 -0.953 RESID 8 (K): N 121.819 121.819 116.710 5.109 RESID 8 (K): HA 4.290 4.290 4.366 -0.076 RESID 8 (K): C 177.015 177.015 176.226 0.789 RESID 8 (K): CA 56.455 56.455 56.542 -0.087 RESID 8 (K): CB 33.341 33.341 32.335 1.006 RESID 8 (K): H 8.445 8.445 8.409 0.036 RESID 9 (E): N 121.243 121.243 124.071 -2.828 RESID 9 (E): HA 4.606 4.606 4.545 0.061 RESID 9 (E): CA 54.480 54.480 54.545 -0.065 RESID 9 (E): CB 29.572 29.572 29.230 0.342 RESID 9 (E): H 8.313 8.313 8.343 -0.030 RESID 10 (P): HA 4.335 4.335 4.390 -0.055 RESID 10 (P): C 177.491 177.491 177.943 -0.452 RESID 10 (P): CA 63.587 63.587 62.519 1.068 RESID 10 (P): CB 32.374 32.374 33.010 -0.635 RESID 11 (E): N 123.071 123.071 120.982 2.089 RESID 11 (E): HA 3.686 3.686 3.861 -0.175 RESID 11 (E): C 177.984 177.984 178.119 -0.135 RESID 11 (E): CA 59.651 59.651 59.860 -0.209 RESID 11 (E): CB 29.819 29.819 28.800 1.019 RESID 11 (E): H 8.692 8.692 8.803 -0.111 RESID 12 (Q): N 116.079 116.079 115.666 0.413 RESID 12 (Q): HA 3.979 3.979 4.174 -0.195 RESID 12 (Q): C 177.579 177.579 176.895 0.684 RESID 12 (Q): CA 58.526 58.526 58.224 0.302 RESID 12 (Q): CB 28.112 28.112 28.328 -0.216 RESID 12 (Q): H 8.647 8.647 8.401 0.246 RESID 13 (L): N 116.530 116.530 117.868 -1.338 RESID 13 (L): HA 4.264 4.264 4.470 -0.206 RESID 13 (L): C 177.080 177.080 177.509 -0.429 RESID 13 (L): CA 55.945 55.945 55.773 0.172 RESID 13 (L): CB 42.317 42.317 42.615 -0.298 RESID 13 (L): H 7.471 7.471 7.863 -0.392 RESID 14 (R): N 116.981 116.981 116.775 0.206 RESID 14 (R): HA 4.417 4.417 4.610 -0.193 RESID 14 (R): C 172.996 172.996 176.151 -3.155 RESID 14 (R): CA 56.067 56.067 55.854 0.213 RESID 14 (R): CB 29.944 29.944 31.478 -1.534 RESID 14 (R): H 7.576 7.576 7.708 -0.132 RESID 15 (K): N 119.990 119.990 122.202 -2.212 RESID 15 (K): HA 5.198 5.198 4.964 0.234 RESID 15 (K): CA 55.301 55.301 55.676 -0.375 RESID 15 (K): CB 35.888 35.888 35.164 0.724 RESID 15 (K): H 6.946 6.946 8.177 -1.231 RESID 16 (L): N 126.081 126.081 123.467 2.614 RESID 16 (L): HA 5.016 5.016 5.173 -0.157 RESID 16 (L): C 176.309 176.309 175.481 0.828 RESID 16 (L): CA 53.334 53.334 53.185 0.149 RESID 16 (L): CB 45.062 45.062 45.837 -0.776 RESID 16 (L): H 9.605 9.605 9.008 0.597 RESID 17 (F): N 123.569 123.569 124.223 -0.654 RESID 17 (F): HA 4.585 4.585 5.159 -0.574 RESID 17 (F): C 174.362 174.362 173.713 0.649 RESID 17 (F): CA 57.153 57.153 56.081 1.071 RESID 17 (F): CB 40.603 40.603 41.722 -1.119 RESID 17 (F): H 9.023 9.023 9.367 -0.344 RESID 18 (I): N 126.932 126.932 126.970 -0.038 RESID 18 (I): HA 4.029 4.029 4.296 -0.267 RESID 18 (I): C 173.832 173.832 174.757 -0.925 RESID 18 (I): CA 59.156 59.156 57.876 1.280 RESID 18 (I): CB 36.909 36.909 37.095 -0.186 RESID 18 (I): H 8.486 8.486 8.461 0.025 RESID 19 (G): N 112.953 112.953 112.579 0.374 RESID 19 (G): C 174.426 174.426 173.819 0.607 RESID 19 (G): CA 43.611 43.611 43.212 0.399 RESID 19 (G): H 7.948 7.948 8.726 -0.778 RESID 20 (G): N 107.584 107.584 110.936 -3.352 RESID 20 (G): C 175.563 175.563 174.249 1.314 RESID 20 (G): CA 46.530 46.530 45.094 1.436 RESID 20 (G): H 8.542 8.542 8.122 0.420 RESID 21 (L): N 115.232 115.232 120.126 -4.894 RESID 21 (L): HA 4.025 4.025 4.183 -0.158 RESID 21 (L): C 179.121 179.121 176.467 2.654 RESID 21 (L): CA 54.192 54.192 54.184 0.008 RESID 21 (L): CB 42.892 42.892 42.739 0.153 RESID 21 (L): H 7.472 7.472 7.851 -0.379 RESID 22 (S): N 114.737 114.737 113.676 1.061 RESID 22 (S): HA 4.125 4.125 4.307 -0.182 RESID 22 (S): C 177.842 177.842 175.816 2.026 RESID 22 (S): CA 57.635 57.635 57.299 0.336 RESID 22 (S): CB 63.106 63.106 64.909 -1.803 RESID 22 (S): H 9.136 9.136 8.032 1.104 RESID 23 (F): N 128.194 128.194 117.804 10.390 RESID 23 (F): HA 4.307 4.307 4.567 -0.260 RESID 23 (F): C 175.626 175.626 177.031 -1.405 RESID 23 (F): CA 60.205 60.205 59.983 0.222 RESID 23 (F): CB 37.570 37.570 38.912 -1.342 RESID 23 (F): H 9.034 9.034 8.672 0.362 RESID 24 (E): N 116.093 116.093 114.401 1.692 RESID 24 (E): HA 4.255 4.255 4.530 -0.275 RESID 24 (E): C 177.429 177.429 176.080 1.349 RESID 24 (E): CA 56.522 56.522 55.910 0.612 RESID 24 (E): CB 29.980 29.980 29.783 0.197 RESID 24 (E): H 8.295 8.295 8.524 -0.229 RESID 25 (T): N 118.836 118.836 119.177 -0.341 RESID 25 (T): HA 4.091 4.091 4.219 -0.128 RESID 25 (T): C 174.238 174.238 174.399 -0.161 RESID 25 (T): CA 64.862 64.862 64.382 0.480 RESID 25 (T): CB 68.584 68.584 69.165 -0.581 RESID 25 (T): H 7.280 7.280 7.366 -0.086 RESID 26 (T): N 119.434 119.434 118.685 0.749 RESID 26 (T): HA 4.484 4.484 4.531 -0.047 RESID 26 (T): C 174.563 174.563 174.817 -0.254 RESID 26 (T): CA 59.361 59.361 59.854 -0.493 RESID 26 (T): CB 72.727 72.727 71.507 1.220 RESID 26 (T): H 8.447 8.447 8.228 0.219 RESID 27 (D): N 120.342 120.342 121.706 -1.364 RESID 27 (D): HA 3.920 3.920 4.311 -0.391 RESID 27 (D): C 178.347 178.347 177.528 0.819 RESID 27 (D): CA 58.148 58.148 57.448 0.700 RESID 27 (D): CB 39.954 39.954 40.286 -0.332 RESID 27 (D): H 8.794 8.794 8.861 -0.067 RESID 28 (E): N 116.494 116.494 117.924 -1.430 RESID 28 (E): HA 3.993 3.993 4.098 -0.105 RESID 28 (E): C 178.987 178.987 178.420 0.567 RESID 28 (E): CA 60.281 60.281 59.078 1.203 RESID 28 (E): CB 29.193 29.193 28.782 0.412 RESID 28 (E): H 8.444 8.444 8.660 -0.216 RESID 29 (S): N 120.532 120.532 117.256 3.276 RESID 29 (S): HA 4.333 4.333 4.307 0.026 RESID 29 (S): C 178.125 178.125 176.326 1.799 RESID 29 (S): CA 61.720 61.720 61.602 0.118 RESID 29 (S): H 8.384 8.384 7.792 0.592 RESID 30 (L): N 126.754 126.754 123.860 2.894 RESID 30 (L): HA 4.080 4.080 4.130 -0.050 RESID 30 (L): C 178.341 178.341 177.704 0.637 RESID 30 (L): CA 58.073 58.073 57.792 0.281 RESID 30 (L): CB 42.524 42.524 41.737 0.787 RESID 30 (L): H 8.487 8.487 8.094 0.393 RESID 31 (R): N 121.192 121.192 119.178 2.014 RESID 31 (R): HA 3.863 3.863 3.859 0.004 RESID 31 (R): C 177.765 177.765 178.320 -0.555 RESID 31 (R): CA 59.706 59.706 60.086 -0.380 RESID 31 (R): CB 30.648 30.648 29.992 0.656 RESID 31 (R): H 7.980 7.980 8.170 -0.190 RESID 32 (S): N 112.868 112.868 113.577 -0.709 RESID 32 (S): HA 4.104 4.104 4.179 -0.075 RESID 32 (S): C 176.416 176.416 176.951 -0.535 RESID 32 (S): CA 61.437 61.437 61.667 -0.230 RESID 32 (S): CB 62.933 62.933 62.959 -0.026 RESID 32 (S): H 8.295 8.295 8.032 0.263 RESID 33 (H): N 115.910 115.910 122.066 -6.156 RESID 33 (H): HA 4.346 4.346 4.340 0.006 RESID 33 (H): C 177.510 177.510 177.953 -0.443 RESID 33 (H): CA 60.373 60.373 59.932 0.441 RESID 33 (H): CB 30.776 30.776 30.050 0.726 RESID 33 (H): H 7.406 7.406 7.810 -0.404 RESID 34 (F): N 113.562 113.562 118.925 -5.363 RESID 34 (F): HA 4.526 4.526 4.792 -0.266 RESID 34 (F): C 179.061 179.061 178.403 0.658 RESID 34 (F): CA 64.104 64.104 62.035 2.069 RESID 34 (F): CB 38.379 38.379 39.196 -0.816 RESID 34 (F): H 8.227 8.227 8.378 -0.151 RESID 35 (E): N 124.490 124.490 120.468 4.022 RESID 35 (E): HA 4.962 4.962 4.508 0.454 RESID 35 (E): C 176.476 176.476 177.571 -1.095 RESID 35 (E): CA 57.950 57.950 58.334 -0.384 RESID 35 (E): CB 28.690 28.690 29.357 -0.667 RESID 35 (E): H 9.219 9.219 8.650 0.569 RESID 36 (Q): N 116.596 116.596 117.094 -0.498 RESID 36 (Q): HA 3.706 3.706 3.969 -0.263 RESID 36 (Q): C 176.486 176.486 177.315 -0.829 RESID 36 (Q): CA 58.206 58.206 57.693 0.513 RESID 36 (Q): CB 27.731 27.731 28.250 -0.519 RESID 36 (Q): H 7.011 7.011 7.529 -0.518 RESID 37 (W): N 114.690 114.690 117.216 -2.526 RESID 37 (W): HA 4.481 4.481 4.872 -0.391 RESID 37 (W): C 173.662 173.662 176.448 -2.786 RESID 37 (W): CA 61.557 61.557 58.384 3.173 RESID 37 (W): CB 29.074 29.074 31.467 -2.393 RESID 37 (W): H 7.017 7.017 7.863 -0.846 RESID 38 (G): N 105.060 105.060 104.406 0.654 RESID 38 (G): C 171.596 171.596 172.406 -0.810 RESID 38 (G): CA 45.545 45.545 45.041 0.504 RESID 38 (G): H 7.294 7.294 7.723 -0.429 RESID 39 (T): N 117.179 117.179 118.613 -1.434 RESID 39 (T): HA 4.231 4.231 4.263 -0.032 RESID 39 (T): C 173.760 173.760 174.158 -0.398 RESID 39 (T): CA 62.904 62.904 64.423 -1.519 RESID 39 (T): CB 69.813 69.813 68.923 0.890 RESID 39 (T): H 8.770 8.770 8.480 0.290 RESID 40 (L): N 126.702 126.702 128.005 -1.303 RESID 40 (L): HA 4.943 4.943 4.542 0.401 RESID 40 (L): C 178.358 178.358 177.561 0.797 RESID 40 (L): CA 52.969 52.969 54.654 -1.685 RESID 40 (L): CB 41.893 41.893 42.462 -0.569 RESID 40 (L): H 8.831 8.831 8.585 0.246 RESID 41 (T): N 117.175 117.175 116.653 0.522 RESID 41 (T): HA 4.197 4.197 4.420 -0.223 RESID 41 (T): C 175.050 175.050 174.424 0.626 RESID 41 (T): CA 62.668 62.668 62.037 0.631 RESID 41 (T): CB 67.618 67.618 69.901 -2.283 RESID 41 (T): H 8.926 8.926 8.988 -0.062 RESID 42 (D): N 118.764 118.764 120.395 -1.631 RESID 42 (D): HA 4.620 4.620 4.863 -0.243 RESID 42 (D): C 174.637 174.637 173.463 1.174 RESID 42 (D): CA 54.235 54.235 53.805 0.430 RESID 42 (D): CB 44.253 44.253 43.881 0.372 RESID 42 (D): H 7.513 7.513 7.836 -0.323 RESID 43 (C): N 123.632 123.632 122.310 1.322 RESID 43 (C): HA 4.842 4.842 5.402 -0.560 RESID 43 (C): C 171.885 171.885 172.507 -0.622 RESID 43 (C): CA 59.376 59.376 58.057 1.319 RESID 43 (C): CB 26.377 26.377 29.948 -3.571 RESID 43 (C): H 8.436 8.436 8.606 -0.170 RESID 44 (V): N 126.787 126.787 125.800 0.987 RESID 44 (V): HA 4.576 4.576 4.509 0.067 RESID 44 (V): C 173.371 173.371 173.267 0.104 RESID 44 (V): CA 60.151 60.151 60.794 -0.643 RESID 44 (V): CB 36.424 36.424 35.682 0.742 RESID 44 (V): H 8.737 8.737 8.910 -0.173 RESID 45 (V): N 125.522 125.522 127.237 -1.715 RESID 45 (V): HA 3.711 3.711 4.090 -0.379 RESID 45 (V): C 176.674 176.674 174.708 1.966 RESID 45 (V): CA 62.509 62.509 61.833 0.676 RESID 45 (V): CB 33.175 33.175 33.288 -0.113 RESID 45 (V): H 8.269 8.269 8.454 -0.185 RESID 46 (M): N 126.833 126.833 129.107 -2.274 RESID 46 (M): HA 4.441 4.441 4.338 0.103 RESID 46 (M): C 175.413 175.413 174.954 0.459 RESID 46 (M): CA 54.852 54.852 54.455 0.397 RESID 46 (M): CB 30.454 30.454 29.698 0.756 RESID 46 (M): H 8.445 8.445 8.320 0.125 RESID 47 (R): N 120.697 120.697 123.453 -2.756 RESID 47 (R): HA 4.838 4.838 4.765 0.073 RESID 47 (R): CA 54.308 54.308 54.483 -0.175 RESID 47 (R): CB 34.048 34.048 32.492 1.556 RESID 47 (R): H 8.308 8.308 7.920 0.388 RESID 48 (D): N 125.146 125.146 121.564 3.582 RESID 48 (D): HA 4.686 4.686 4.908 -0.222 RESID 48 (D): C 176.046 176.046 176.032 0.014 RESID 48 (D): CA 52.106 52.106 51.877 0.229 RESID 48 (D): CB 42.878 42.878 42.106 0.772 RESID 48 (D): H 8.577 8.577 8.448 0.129 RESID 49 (P): HA 4.310 4.310 4.276 0.034 RESID 49 (P): C 177.166 177.166 177.900 -0.734 RESID 49 (P): CA 64.584 64.584 64.796 -0.212 RESID 49 (P): CB 32.136 32.136 32.163 -0.026 RESID 50 (N): N 115.474 115.474 117.970 -2.496 RESID 50 (N): HA 4.723 4.723 4.682 0.041 RESID 50 (N): C 176.642 176.642 177.275 -0.633 RESID 50 (N): CA 55.444 55.444 56.030 -0.586 RESID 50 (N): CB 39.455 39.455 39.595 -0.140 RESID 50 (N): H 8.560 8.560 8.439 0.121 RESID 51 (T): N 108.788 108.788 113.937 -5.149 RESID 51 (T): HA 4.264 4.264 4.394 -0.130 RESID 51 (T): C 176.018 176.018 174.314 1.704 RESID 51 (T): CA 62.063 62.063 62.794 -0.731 RESID 51 (T): CB 70.768 70.768 69.680 1.088 RESID 51 (T): H 8.277 8.277 8.638 -0.361 RESID 52 (K): N 114.615 114.615 116.598 -1.983 RESID 52 (K): HA 3.917 3.917 4.083 -0.166 RESID 52 (K): C 175.376 175.376 175.058 0.318 RESID 52 (K): CA 57.902 57.902 57.004 0.898 RESID 52 (K): CB 29.293 29.293 29.967 -0.674 RESID 52 (K): H 8.091 8.091 8.031 0.060 RESID 53 (R): N 120.395 120.395 116.627 3.768 RESID 53 (R): HA 4.169 4.169 4.598 -0.429 RESID 53 (R): C 176.619 176.619 176.378 0.241 RESID 53 (R): CA 56.233 56.233 53.486 2.748 RESID 53 (R): CB 31.045 31.045 31.965 -0.920 RESID 53 (R): H 7.847 7.847 7.478 0.369 RESID 54 (S): N 116.987 116.987 116.417 0.570 RESID 54 (S): HA 4.186 4.186 4.393 -0.207 RESID 54 (S): C 175.755 175.755 175.582 0.173 RESID 54 (S): CA 58.559 58.559 58.469 0.090 RESID 54 (S): CB 63.922 63.922 63.798 0.124 RESID 54 (S): H 8.810 8.810 8.319 0.491 RESID 55 (R): N 123.427 123.427 128.332 -4.905 RESID 55 (R): HA 4.403 4.403 4.334 0.069 RESID 55 (R): C 177.962 177.962 176.828 1.134 RESID 55 (R): CA 56.096 56.096 55.993 0.103 RESID 55 (R): CB 31.294 31.294 30.175 1.119 RESID 55 (R): H 8.976 8.976 8.704 0.272 RESID 56 (G): N 107.308 107.308 106.888 0.420 RESID 56 (G): C 171.856 171.856 173.587 -1.731 RESID 56 (G): CA 45.669 45.669 45.123 0.546 RESID 56 (G): H 9.375 9.375 7.932 1.443 RESID 57 (F): N 112.537 112.537 115.063 -2.526 RESID 57 (F): HA 5.201 5.201 5.377 -0.176 RESID 57 (F): C 172.646 172.646 173.005 -0.359 RESID 57 (F): CA 54.918 54.918 55.254 -0.336 RESID 57 (F): CB 41.743 41.743 40.926 0.817 RESID 57 (F): H 7.044 7.044 7.077 -0.033 RESID 58 (G): N 106.816 106.816 106.312 0.504 RESID 58 (G): C 169.931 169.931 171.141 -1.210 RESID 58 (G): CA 45.304 45.304 44.510 0.794 RESID 58 (G): H 8.345 8.345 8.115 0.230 RESID 59 (F): N 115.179 115.179 115.331 -0.152 RESID 59 (F): HA 5.645 5.645 5.438 0.207 RESID 59 (F): C 174.929 174.929 173.996 0.933 RESID 59 (F): CA 56.541 56.541 56.434 0.107 RESID 59 (F): CB 43.984 43.984 43.724 0.260 RESID 59 (F): H 8.903 8.903 8.814 0.089 RESID 60 (V): N 115.310 115.310 116.774 -1.464 RESID 60 (V): HA 4.540 4.540 4.815 -0.275 RESID 60 (V): C 173.246 173.246 175.011 -1.765 RESID 60 (V): CA 59.421 59.421 60.373 -0.952 RESID 60 (V): CB 34.678 34.678 33.433 1.245 RESID 60 (V): H 8.569 8.569 8.926 -0.357 RESID 61 (T): N 120.158 120.158 123.875 -3.717 RESID 61 (T): HA 5.068 5.068 4.675 0.393 RESID 61 (T): C 173.985 173.985 173.798 0.187 RESID 61 (T): CA 61.033 61.033 61.923 -0.890 RESID 61 (T): CB 70.114 70.114 69.821 0.293 RESID 61 (T): H 8.180 8.180 8.863 -0.683 RESID 62 (Y): N 125.280 125.280 127.586 -2.306 RESID 62 (Y): HA 5.357 5.357 4.732 0.625 RESID 62 (Y): C 176.696 176.696 175.293 1.403 RESID 62 (Y): CA 58.297 58.297 59.132 -0.835 RESID 62 (Y): CB 42.217 42.217 39.944 2.273 RESID 62 (Y): H 8.407 8.407 8.827 -0.420 RESID 63 (A): N 121.648 121.648 122.418 -0.770 RESID 63 (A): HA 4.052 4.052 4.248 -0.196 RESID 63 (A): C 178.252 178.252 177.254 0.998 RESID 63 (A): CA 55.269 55.269 53.719 1.550 RESID 63 (A): CB 19.068 19.068 19.775 -0.707 RESID 63 (A): H 8.749 8.749 8.816 -0.067 RESID 64 (T): N 105.238 105.238 110.486 -5.248 RESID 64 (T): HA 4.902 4.902 4.630 0.272 RESID 64 (T): C 174.667 174.667 174.476 0.191 RESID 64 (T): CA 59.184 59.184 61.266 -2.082 RESID 64 (T): CB 73.193 73.193 72.403 0.790 RESID 64 (T): H 7.992 7.992 7.615 0.377 RESID 65 (V): N 120.939 120.939 124.390 -3.451 RESID 65 (V): HA 3.670 3.670 3.696 -0.026 RESID 65 (V): C 177.446 177.446 176.808 0.638 RESID 65 (V): CA 65.535 65.535 66.107 -0.572 RESID 65 (V): CB 31.538 31.538 32.175 -0.637 RESID 65 (V): H 8.968 8.968 8.934 0.034 RESID 66 (E): N 120.818 120.818 118.421 2.397 RESID 66 (E): HA 4.045 4.045 3.880 0.165 RESID 66 (E): C 180.056 180.056 179.029 1.027 RESID 66 (E): CA 60.430 60.430 59.718 0.712 RESID 66 (E): CB 28.909 28.909 28.541 0.368 RESID 66 (E): H 8.686 8.686 8.731 -0.045 RESID 67 (E): N 120.729 120.729 118.794 1.935 RESID 67 (E): HA 3.853 3.853 4.059 -0.206 RESID 67 (E): C 177.040 177.040 178.749 -1.709 RESID 67 (E): CA 59.391 59.391 58.913 0.478 RESID 67 (E): CB 29.590 29.590 29.157 0.433 RESID 67 (E): H 7.487 7.487 7.652 -0.165 RESID 68 (V): N 118.408 118.408 119.834 -1.426 RESID 68 (V): HA 3.165 3.165 3.068 0.097 RESID 68 (V): C 178.293 178.293 177.561 0.732 RESID 68 (V): CA 66.391 66.391 66.653 -0.263 RESID 68 (V): CB 31.092 31.092 31.717 -0.625 RESID 68 (V): H 6.882 6.882 7.023 -0.141 RESID 69 (D): N 119.356 119.356 119.725 -0.369 RESID 69 (D): HA 4.128 4.128 4.260 -0.132 RESID 69 (D): C 178.765 178.765 178.165 0.600 RESID 69 (D): CA 57.394 57.394 57.580 -0.186 RESID 69 (D): CB 39.879 39.879 40.834 -0.955 RESID 69 (D): H 8.109 8.109 8.028 0.081 RESID 70 (A): N 123.031 123.031 121.189 1.842 RESID 70 (A): HA 4.070 4.070 4.051 0.019 RESID 70 (A): C 180.518 180.518 179.450 1.068 RESID 70 (A): CA 55.209 55.209 55.021 0.188 RESID 70 (A): CB 18.104 18.104 18.303 -0.199 RESID 70 (A): H 7.736 7.736 7.960 -0.224 RESID 71 (A): N 121.446 121.446 119.950 1.496 RESID 71 (A): HA 3.034 3.034 3.771 -0.737 RESID 71 (A): C 182.248 182.248 179.561 2.687 RESID 71 (A): CA 55.251 55.251 54.562 0.689 RESID 71 (A): CB 17.976 17.976 18.449 -0.473 RESID 71 (A): H 8.101 8.101 7.472 0.629 RESID 72 (M): N 118.027 118.027 117.253 0.774 RESID 72 (M): HA 4.430 4.430 4.293 0.137 RESID 72 (M): C 179.409 179.409 178.707 0.702 RESID 72 (M): CA 56.379 56.379 57.083 -0.704 RESID 72 (M): CB 30.498 30.498 31.863 -1.365 RESID 72 (M): H 8.681 8.681 7.978 0.703 RESID 73 (N): N 119.415 119.415 117.712 1.703 RESID 73 (N): HA 4.627 4.627 4.587 0.040 RESID 73 (N): C 175.014 175.014 176.278 -1.264 RESID 73 (N): CA 54.323 54.323 55.079 -0.756 RESID 73 (N): CB 38.468 38.468 37.796 0.672 RESID 73 (N): H 8.096 8.096 8.373 -0.277 RESID 74 (A): N 122.253 122.253 121.300 0.953 RESID 74 (A): HA 4.299 4.299 4.264 0.035 RESID 74 (A): C 175.305 175.305 176.991 -1.686 RESID 74 (A): CA 51.273 51.273 51.322 -0.049 RESID 74 (A): CB 18.922 18.922 18.871 0.051 RESID 74 (A): H 6.966 6.966 7.298 -0.332 RESID 75 (R): N 116.833 116.833 120.462 -3.629 RESID 75 (R): HA 3.608 3.608 4.120 -0.512 RESID 75 (R): CA 55.086 55.086 55.647 -0.561 RESID 75 (R): CB 30.199 30.199 29.893 0.305 RESID 75 (R): H 6.749 6.749 7.166 -0.417 RESID 76 (P): HA 4.434 4.434 4.518 -0.084 RESID 76 (P): C 175.590 175.590 175.654 -0.064 RESID 76 (P): CA 61.614 61.614 62.558 -0.944 RESID 76 (P): CB 34.982 34.982 32.618 2.364 RESID 77 (H): N 122.039 122.039 118.435 3.604 RESID 77 (H): HA 4.559 4.559 4.910 -0.351 RESID 77 (H): C 173.137 173.137 174.268 -1.131 RESID 77 (H): CA 56.231 56.231 55.578 0.653 RESID 77 (H): CB 32.909 32.909 34.151 -1.242 RESID 77 (H): H 9.384 9.384 8.366 1.018 RESID 78 (K): N 125.607 125.607 123.316 2.291 RESID 78 (K): HA 4.939 4.939 5.137 -0.198 RESID 78 (K): C 174.858 174.858 174.750 0.108 RESID 78 (K): CA 54.755 54.755 55.400 -0.645 RESID 78 (K): CB 33.475 33.475 34.457 -0.982 RESID 78 (K): H 8.485 8.485 8.625 -0.140 RESID 79 (V): N 124.596 124.596 125.262 -0.666 RESID 79 (V): HA 3.955 3.955 4.053 -0.098 RESID 79 (V): C 176.295 176.295 175.939 0.356 RESID 79 (V): CA 60.737 60.737 60.786 -0.049 RESID 79 (V): CB 33.249 33.249 32.656 0.593 RESID 79 (V): H 8.581 8.581 8.300 0.281 RESID 80 (D): N 128.668 128.668 127.576 1.092 RESID 80 (D): HA 4.228 4.228 4.336 -0.108 RESID 80 (D): C 175.744 175.744 176.386 -0.642 RESID 80 (D): CA 55.882 55.882 54.831 1.051 RESID 80 (D): CB 39.692 39.692 40.500 -0.808 RESID 80 (D): H 9.553 9.553 9.233 0.320 RESID 81 (G): N 101.527 101.527 103.920 -2.393 RESID 81 (G): C 173.560 173.560 173.699 -0.139 RESID 81 (G): CA 45.445 45.445 45.459 -0.014 RESID 81 (G): H 8.488 8.488 8.565 -0.077 RESID 82 (R): N 120.493 120.493 119.993 0.500 RESID 82 (R): HA 4.640 4.640 4.640 0.000 RESID 82 (R): C 174.512 174.512 174.846 -0.334 RESID 82 (R): CA 53.161 53.161 54.070 -0.909 RESID 82 (R): CB 32.507 32.507 33.149 -0.642 RESID 82 (R): H 7.555 7.555 7.489 0.066 RESID 83 (V): N 124.855 124.855 127.310 -2.455 RESID 83 (V): HA 4.501 4.501 4.319 0.182 RESID 83 (V): C 176.701 176.701 175.223 1.478 RESID 83 (V): CA 63.290 63.290 62.979 0.311 RESID 83 (V): CB 30.867 30.867 31.621 -0.754 RESID 83 (V): H 8.633 8.633 8.608 0.025 RESID 84 (V): N 122.944 122.944 124.861 -1.917 RESID 84 (V): HA 4.667 4.667 4.909 -0.242 RESID 84 (V): C 174.969 174.969 174.096 0.873 RESID 84 (V): CA 59.499 59.499 59.138 0.361 RESID 84 (V): CB 32.761 32.761 35.018 -2.257 RESID 84 (V): H 8.391 8.391 8.319 0.072 RESID 85 (E): N 120.907 120.907 123.555 -2.648 RESID 85 (E): HA 5.087 5.087 4.974 0.113 RESID 85 (E): CA 52.949 52.949 52.467 0.482 RESID 85 (E): CB 31.367 31.367 32.463 -1.096 RESID 85 (E): H 8.681 8.681 9.009 -0.328 RESID 86 (P): HA 5.383 5.383 5.015 0.368 RESID 86 (P): C 175.908 175.908 175.960 -0.052 RESID 86 (P): CA 61.444 61.444 62.717 -1.273 RESID 86 (P): CB 32.657 32.657 32.541 0.116 RESID 87 (K): N 121.252 121.252 120.909 0.343 RESID 87 (K): HA 4.688 4.688 5.068 -0.380 RESID 87 (K): C 175.676 175.676 176.016 -0.340 RESID 87 (K): CA 55.101 55.101 53.709 1.393 RESID 87 (K): CB 36.608 36.608 36.868 -0.260 RESID 87 (K): H 9.397 9.397 8.884 0.513 RESID 88 (R): N 123.272 123.272 121.522 1.750 RESID 88 (R): HA 4.375 4.375 4.344 0.031 RESID 88 (R): C 177.011 177.011 176.832 0.179 RESID 88 (R): CA 57.209 57.209 56.354 0.855 RESID 88 (R): CB 30.452 30.452 30.625 -0.173 RESID 88 (R): H 8.940 8.940 8.941 -0.001 RESID 89 (A): N 126.260 126.260 130.537 -4.277 RESID 89 (A): HA 4.259 4.259 4.470 -0.211 RESID 89 (A): C 177.452 177.452 176.535 0.917 RESID 89 (A): CA 53.712 53.712 52.071 1.641 RESID 89 (A): CB 18.824 18.824 18.420 0.404 RESID 89 (A): H 8.424 8.424 8.261 0.163 RESID 90 (V): N 115.835 115.835 123.644 -7.809 RESID 90 (V): HA 4.182 4.182 4.004 0.178 RESID 90 (V): C 175.397 175.397 176.449 -1.052 RESID 90 (V): CA 61.516 61.516 62.921 -1.405 RESID 90 (V): CB 33.448 33.448 32.797 0.651 RESID 90 (V): H 7.892 7.892 7.884 0.008 RESID 91 (S): N 119.224 119.224 119.684 -0.460 RESID 91 (S): HA 4.420 4.420 4.388 0.032 RESID 91 (S): CA 57.888 57.888 59.000 -1.112 RESID 91 (S): CB 63.788 63.788 64.400 -0.612 RESID 91 (S): H 8.327 8.327 8.615 -0.288 RESID 92 (R): HA 4.231 4.231 4.157 0.074 RESID 92 (R): C 176.651 176.651 178.387 -1.736 RESID 92 (R): CA 56.671 56.671 58.354 -1.683 RESID 92 (R): CB 30.776 30.776 30.096 0.680 RESID 92 (R): H 8.425 8.425 8.824 -0.399 RESID 93 (E): N 121.483 121.483 118.351 3.132 RESID 93 (E): HA 4.181 4.181 4.064 0.117 RESID 93 (E): C 176.605 176.605 178.234 -1.629 RESID 93 (E): CA 57.185 57.185 59.273 -2.088 RESID 93 (E): CB 30.015 30.015 29.259 0.756 RESID 93 (E): H 8.503 8.503 8.188 0.315 RESID 94 (D): N 121.305 121.305 118.203 3.102 RESID 94 (D): HA 4.540 4.540 4.458 0.082 RESID 94 (D): C 176.744 176.744 178.571 -1.827 RESID 94 (D): CA 54.678 54.678 56.780 -2.102 RESID 94 (D): CB 41.183 41.183 40.647 0.536 RESID 94 (D): H 8.229 8.229 7.800 0.429 RESID 95 (S): N 115.787 115.787 114.003 1.784 RESID 95 (S): HA 4.286 4.286 4.000 0.286 RESID 95 (S): C 174.602 174.602 175.592 -0.990 RESID 95 (S): CA 58.957 58.957 60.051 -1.094 RESID 95 (S): CB 64.524 64.524 62.825 1.699 RESID 95 (S): H 8.109 8.109 7.829 0.280 RESID 96 (Q): N 120.796 120.796 119.712 1.084 RESID 96 (Q): HA 4.297 4.297 4.210 0.087 RESID 96 (Q): C 175.742 175.742 176.405 -0.663 RESID 96 (Q): CA 55.721 55.721 56.737 -1.016 RESID 96 (Q): CB 29.313 29.313 29.152 0.161 RESID 96 (Q): H 8.161 8.161 7.417 0.744 RESID 97 (R): N 122.462 122.462 120.607 1.855 RESID 97 (R): HA 4.552 4.552 4.488 0.064 RESID 97 (R): CA 54.096 54.096 53.623 0.473 RESID 97 (R): CB 30.115 30.115 29.722 0.393 RESID 97 (R): H 8.029 8.029 7.606 0.423 RESID 98 (P): HA 4.362 4.362 4.381 -0.019 RESID 98 (P): C 177.715 177.715 177.150 0.565 RESID 98 (P): CA 63.592 63.592 63.360 0.232 RESID 98 (P): CB 31.955 31.955 32.000 -0.045 RESID 99 (G): N 109.572 109.572 112.260 -2.688 RESID 99 (G): C 174.356 174.356 175.086 -0.730 RESID 99 (G): CA 45.395 45.395 45.235 0.160 RESID 99 (G): H 8.516 8.516 8.563 -0.047 RESID 100 (A): N 123.418 123.418 122.386 1.032 RESID 100 (A): HA 4.141 4.141 3.966 0.175 RESID 100 (A): CA 53.160 53.160 53.697 -0.537 RESID 100 (A): CB 19.185 19.185 19.054 0.131 RESID 100 (A): H 8.015 8.015 7.549 0.466 RESID 101 (H): HA 4.502 4.502 4.526 -0.024 RESID 101 (H): C 175.102 175.102 174.171 0.931 RESID 101 (H): CA 56.309 56.309 54.170 2.139 RESID 101 (H): CB 30.450 30.450 28.646 1.804 RESID 102 (L): N 122.495 122.495 119.130 3.365 RESID 102 (L): HA 4.263 4.263 4.529 -0.266 RESID 102 (L): C 177.020 177.020 176.795 0.225 RESID 102 (L): CA 54.934 54.934 53.517 1.417 RESID 102 (L): CB 42.414 42.414 43.883 -1.469 RESID 102 (L): H 7.774 7.774 6.989 0.785 RESID 103 (T): N 115.720 115.720 117.255 -1.535 RESID 103 (T): HA 4.220 4.220 4.070 0.150 RESID 103 (T): C 174.185 174.185 173.948 0.237 RESID 103 (T): CA 60.917 60.917 62.657 -1.740 RESID 103 (T): CB 69.340 69.340 68.495 0.845 RESID 103 (T): H 8.001 8.001 8.344 -0.343 RESID 104 (V): N 122.004 122.004 126.898 -4.894 RESID 104 (V): HA 4.330 4.330 4.365 -0.035 RESID 104 (V): C 175.294 175.294 175.299 -0.005 RESID 104 (V): CA 61.877 61.877 61.755 0.122 RESID 104 (V): CB 34.220 34.220 33.188 1.032 RESID 104 (V): H 8.191 8.191 8.004 0.187 RESID 105 (K): N 121.406 121.406 125.796 -4.390 RESID 105 (K): HA 4.498 4.498 4.653 -0.155 RESID 105 (K): C 173.482 173.482 175.231 -1.749 RESID 105 (K): CA 56.433 56.433 55.306 1.127 RESID 105 (K): CB 33.245 33.245 32.993 0.252 RESID 105 (K): H 8.672 8.672 8.917 -0.245 RESID 106 (K): N 121.756 121.756 119.092 2.664 RESID 106 (K): HA 5.623 5.623 5.447 0.176 RESID 106 (K): C 175.153 175.153 175.286 -0.133 RESID 106 (K): CA 54.537 54.537 54.768 -0.231 RESID 106 (K): CB 37.407 37.407 36.819 0.588 RESID 106 (K): H 7.134 7.134 7.631 -0.497 RESID 107 (I): N 115.982 115.982 117.615 -1.633 RESID 107 (I): HA 5.110 5.110 5.220 -0.110 RESID 107 (I): C 174.525 174.525 174.093 0.432 RESID 107 (I): CA 59.009 59.009 59.028 -0.019 RESID 107 (I): CB 40.552 40.552 41.566 -1.014 RESID 107 (I): H 8.948 8.948 8.642 0.306 RESID 108 (F): N 124.182 124.182 123.828 0.354 RESID 108 (F): HA 4.696 4.696 4.714 -0.018 RESID 108 (F): C 173.422 173.422 173.425 -0.003 RESID 108 (F): CA 56.567 56.567 55.917 0.650 RESID 108 (F): CB 41.596 41.596 41.952 -0.356 RESID 108 (F): H 9.103 9.103 8.897 0.206 RESID 109 (V): N 126.956 126.956 125.432 1.524 RESID 109 (V): HA 4.497 4.497 4.706 -0.209 RESID 109 (V): C 174.097 174.097 173.871 0.226 RESID 109 (V): CA 60.493 60.493 60.317 0.176 RESID 109 (V): CB 33.266 33.266 33.575 -0.309 RESID 109 (V): H 8.338 8.338 8.201 0.137 RESID 110 (G): N 113.617 113.617 112.833 0.784 RESID 110 (G): C 174.325 174.325 173.070 1.255 RESID 110 (G): CA 44.011 44.011 43.605 0.406 RESID 110 (G): H 9.173 9.173 8.570 0.603 RESID 111 (G): N 106.411 106.411 108.025 -1.614 RESID 111 (G): CA 46.359 46.359 45.064 1.295 RESID 111 (G): H 8.221 8.221 8.118 0.103 RESID 116 (T): HA 4.322 4.322 4.901 -0.579 RESID 116 (T): C 173.380 173.380 174.219 -0.839 RESID 116 (T): CA 63.000 63.000 61.956 1.044 RESID 117 (E): N 130.298 130.298 125.007 5.291 RESID 117 (E): HA 4.632 4.632 4.518 0.114 RESID 117 (E): C 177.632 177.632 176.925 0.707 RESID 117 (E): CA 53.853 53.853 54.882 -1.029 RESID 117 (E): CB 32.977 32.977 31.700 1.277 RESID 117 (E): H 11.190 11.190 8.814 2.376 RESID 118 (E): N 122.126 122.126 122.203 -0.077 RESID 118 (E): HA 3.627 3.627 3.974 -0.347 RESID 118 (E): C 179.294 179.294 178.312 0.982 RESID 118 (E): CA 61.689 61.689 60.357 1.332 RESID 118 (E): CB 29.075 29.075 29.477 -0.402 RESID 118 (E): H 9.339 9.339 8.898 0.441 RESID 119 (H): N 113.514 113.514 115.432 -1.918 RESID 119 (H): HA 4.265 4.265 4.354 -0.089 RESID 119 (H): C 176.566 176.566 178.131 -1.565 RESID 119 (H): CA 58.917 58.917 59.715 -0.798 RESID 119 (H): CB 28.187 28.187 29.044 -0.857 RESID 119 (H): H 8.240 8.240 8.617 -0.377 RESID 120 (H): N 118.629 118.629 118.162 0.467 RESID 120 (H): HA 4.332 4.332 4.309 0.023 RESID 120 (H): C 179.713 179.713 177.266 2.447 RESID 120 (H): CA 60.310 60.310 59.132 1.178 RESID 120 (H): CB 32.233 32.233 30.144 2.089 RESID 120 (H): H 6.474 6.474 7.346 -0.872 RESID 121 (L): N 117.249 117.249 115.839 1.410 RESID 121 (L): HA 4.179 4.179 4.471 -0.292 RESID 121 (L): C 178.020 178.020 178.429 -0.409 RESID 121 (L): CA 57.924 57.924 57.669 0.255 RESID 121 (L): CB 42.577 42.577 41.093 1.484 RESID 121 (L): H 7.132 7.132 7.707 -0.575 RESID 122 (R): N 121.766 121.766 121.452 0.314 RESID 122 (R): HA 3.741 3.741 4.043 -0.302 RESID 122 (R): C 177.023 177.023 177.969 -0.946 RESID 122 (R): CA 60.508 60.508 60.004 0.504 RESID 122 (R): CB 30.256 30.256 29.784 0.472 RESID 122 (R): H 8.759 8.759 8.896 -0.137 RESID 123 (D): N 116.299 116.299 117.716 -1.417 RESID 123 (D): HA 4.294 4.294 4.469 -0.175 RESID 123 (D): C 178.057 178.057 177.789 0.268 RESID 123 (D): CA 57.076 57.076 56.998 0.078 RESID 123 (D): CB 40.572 40.572 40.752 -0.180 RESID 123 (D): H 8.423 8.423 7.908 0.515 RESID 124 (Y): N 115.172 115.172 119.411 -4.239 RESID 124 (Y): HA 4.338 4.338 4.305 0.033 RESID 124 (Y): C 177.688 177.688 177.779 -0.091 RESID 124 (Y): CA 61.660 61.660 61.177 0.483 RESID 124 (Y): CB 39.847 39.847 39.115 0.731 RESID 124 (Y): H 7.212 7.212 7.480 -0.268 RESID 125 (F): N 113.932 113.932 118.289 -4.357 RESID 125 (F): HA 4.515 4.515 4.418 0.097 RESID 125 (F): C 178.209 178.209 178.332 -0.123 RESID 125 (F): CA 63.404 63.404 61.428 1.976 RESID 125 (F): CB 38.614 38.614 38.622 -0.008 RESID 125 (F): H 8.802 8.802 8.993 -0.191 RESID 126 (E): N 120.515 120.515 119.077 1.438 RESID 126 (E): HA 4.884 4.884 4.464 0.420 RESID 126 (E): C 177.936 177.936 177.338 0.598 RESID 126 (E): CA 58.560 58.560 58.078 0.482 RESID 126 (E): CB 28.516 28.516 29.253 -0.737 RESID 126 (E): H 8.869 8.869 8.318 0.551 RESID 127 (Q): N 115.855 115.855 115.858 -0.003 RESID 127 (Q): HA 4.055 4.055 4.018 0.037 RESID 127 (Q): C 176.656 176.656 177.479 -0.823 RESID 127 (Q): CA 57.566 57.566 57.562 0.004 RESID 127 (Q): CB 29.047 29.047 28.821 0.226 RESID 127 (Q): H 7.105 7.105 7.625 -0.520 RESID 128 (Y): N 116.626 116.626 116.682 -0.056 RESID 128 (Y): HA 4.328 4.328 4.455 -0.127 RESID 128 (Y): C 175.596 175.596 175.348 0.248 RESID 128 (Y): CA 59.492 59.492 59.486 0.006 RESID 128 (Y): CB 39.539 39.539 40.249 -0.710 RESID 128 (Y): H 7.950 7.950 8.031 -0.081 RESID 129 (G): N 107.386 107.386 102.937 4.449 RESID 129 (G): C 170.407 170.407 171.996 -1.589 RESID 129 (G): CA 44.819 44.819 45.335 -0.516 RESID 129 (G): H 7.492 7.492 7.657 -0.165 RESID 130 (K): N 117.786 117.786 121.226 -3.440 RESID 130 (K): HA 4.315 4.315 4.418 -0.103 RESID 130 (K): C 177.097 177.097 175.340 1.757 RESID 130 (K): CA 56.938 56.938 56.344 0.594 RESID 130 (K): CB 33.199 33.199 33.294 -0.094 RESID 130 (K): H 8.135 8.135 8.605 -0.470 RESID 131 (I): N 127.829 127.829 126.531 1.298 RESID 131 (I): HA 3.681 3.681 3.879 -0.198 RESID 131 (I): C 175.841 175.841 176.034 -0.193 RESID 131 (I): CA 61.625 61.625 60.499 1.126 RESID 131 (I): CB 40.441 40.441 39.527 0.914 RESID 131 (I): H 8.917 8.917 8.520 0.397 RESID 132 (E): N 128.437 128.437 127.556 0.881 RESID 132 (E): HA 4.320 4.320 4.336 -0.016 RESID 132 (E): C 176.192 176.192 175.884 0.308 RESID 132 (E): CA 57.816 57.816 58.231 -0.415 RESID 132 (E): CB 31.670 31.670 31.176 0.494 RESID 132 (E): H 9.136 9.136 8.745 0.391 RESID 133 (V): N 115.096 115.096 116.629 -1.533 RESID 133 (V): HA 4.316 4.316 4.249 0.067 RESID 133 (V): C 172.860 172.860 173.493 -0.633 RESID 133 (V): CA 61.258 61.258 60.889 0.369 RESID 133 (V): CB 35.526 35.526 34.632 0.894 RESID 133 (V): H 7.272 7.272 7.392 -0.120 RESID 134 (I): N 126.870 126.870 124.184 2.686 RESID 134 (I): HA 4.464 4.464 4.382 0.082 RESID 134 (I): C 174.004 174.004 174.856 -0.852 RESID 134 (I): CA 60.904 60.904 60.534 0.370 RESID 134 (I): CB 40.408 40.408 39.747 0.661 RESID 134 (I): H 8.566 8.566 8.368 0.198 RESID 135 (E): N 128.037 128.037 128.566 -0.529 RESID 135 (E): HA 4.642 4.642 4.655 -0.013 RESID 135 (E): C 174.883 174.883 175.153 -0.270 RESID 135 (E): CA 54.640 54.640 55.161 -0.521 RESID 135 (E): CB 33.259 33.259 30.807 2.452 RESID 135 (E): H 9.019 9.019 8.879 0.140 RESID 136 (I): N 126.668 126.668 126.224 0.444 RESID 136 (I): HA 3.898 3.898 4.260 -0.362 RESID 136 (I): C 176.157 176.157 174.886 1.271 RESID 136 (I): CA 61.336 61.336 59.715 1.621 RESID 136 (I): CB 37.397 37.397 37.536 -0.139 RESID 136 (I): H 8.967 8.967 8.713 0.254 RESID 137 (M): N 126.115 126.115 128.109 -1.994 RESID 137 (M): HA 4.679 4.679 4.624 0.055 RESID 137 (M): C 176.723 176.723 175.626 1.097 RESID 137 (M): CA 55.163 55.163 53.509 1.654 RESID 137 (M): CB 30.841 30.841 31.791 -0.950 RESID 137 (M): H 7.656 7.656 7.920 -0.264 RESID 138 (T): N 116.735 116.735 116.966 -0.231 RESID 138 (T): HA 4.746 4.746 4.413 0.333 RESID 138 (T): C 173.642 173.642 173.936 -0.294 RESID 138 (T): CA 60.385 60.385 61.741 -1.356 RESID 138 (T): CB 72.028 72.028 69.873 2.155 RESID 138 (T): H 8.551 8.551 8.234 0.317 RESID 139 (D): N 123.899 123.899 123.596 0.303 RESID 139 (D): HA 4.677 4.677 4.856 -0.179 RESID 139 (D): CA 53.728 53.728 52.981 0.747 RESID 139 (D): CB 42.270 42.270 42.830 -0.560 RESID 139 (D): H 8.818 8.818 8.569 0.249 RESID 140 (R): HA 4.037 4.037 4.163 -0.126 RESID 140 (R): C 177.886 177.886 177.148 0.738 RESID 140 (R): CB 29.886 29.886 30.250 -0.364 RESID 141 (G): N 107.951 107.951 106.381 1.570 RESID 141 (G): C 174.861 174.861 175.800 -0.939 RESID 141 (G): CA 46.490 46.490 45.697 0.793 RESID 141 (G): H 8.635 8.635 7.883 0.752 RESID 142 (S): N 114.044 114.044 116.394 -2.350 RESID 142 (S): HA 4.533 4.533 4.364 0.169 RESID 142 (S): C 176.080 176.080 175.711 0.369 RESID 142 (S): CA 58.429 58.429 59.355 -0.926 RESID 142 (S): CB 65.439 65.439 63.947 1.492 RESID 142 (S): H 8.034 8.034 8.633 -0.599 RESID 143 (G): N 112.348 112.348 108.370 3.978 RESID 143 (G): C 173.949 173.949 173.763 0.186 RESID 143 (G): CA 45.703 45.703 45.743 -0.040 RESID 143 (G): H 8.363 8.363 8.150 0.213 RESID 144 (K): N 119.966 119.966 120.053 -0.087 RESID 144 (K): HA 4.273 4.273 4.544 -0.271 RESID 144 (K): C 176.969 176.969 176.034 0.935 RESID 144 (K): CA 56.145 56.145 53.769 2.376 RESID 144 (K): CB 33.378 33.378 33.951 -0.573 RESID 144 (K): H 7.786 7.786 7.780 0.006 RESID 145 (K): N 123.668 123.668 122.948 0.720 RESID 145 (K): HA 4.187 4.187 4.224 -0.037 RESID 145 (K): C 177.498 177.498 175.717 1.781 RESID 145 (K): CA 57.392 57.392 56.421 0.971 RESID 145 (K): CB 32.577 32.577 31.881 0.696 RESID 145 (K): H 8.968 8.968 8.644 0.324 RESID 146 (R): N 119.700 119.700 124.022 -4.322 RESID 146 (R): HA 4.294 4.294 4.383 -0.089 RESID 146 (R): CA 56.365 56.365 55.601 0.764 RESID 146 (R): CB 30.786 30.786 32.802 -2.016 RESID 146 (R): H 8.095 8.095 7.735 0.360 RESID 147 (G): N 110.572 110.572 109.327 1.245 RESID 147 (G): C 173.384 173.384 173.020 0.364 RESID 147 (G): CA 45.440 45.440 45.299 0.141 RESID 147 (G): H 8.401 8.401 8.847 -0.446 RESID 148 (F): N 114.199 114.199 116.122 -1.923 RESID 148 (F): HA 5.194 5.194 5.282 -0.088 RESID 148 (F): C 172.409 172.409 172.730 -0.321 RESID 148 (F): CA 55.282 55.282 55.850 -0.568 RESID 148 (F): CB 41.869 41.869 40.215 1.654 RESID 148 (F): H 7.255 7.255 7.294 -0.039 RESID 149 (A): N 121.427 121.427 120.031 1.396 RESID 149 (A): HA 4.966 4.966 4.827 0.139 RESID 149 (A): C 174.084 174.084 174.414 -0.330 RESID 149 (A): CA 49.755 49.755 50.642 -0.887 RESID 149 (A): CB 25.094 25.094 22.734 2.360 RESID 149 (A): H 8.786 8.786 8.871 -0.085 RESID 150 (F): N 114.425 114.425 115.844 -1.419 RESID 150 (F): HA 5.874 5.874 5.326 0.548 RESID 150 (F): C 176.196 176.196 174.237 1.959 RESID 150 (F): CA 56.070 56.070 57.112 -1.042 RESID 150 (F): CB 43.251 43.251 44.267 -1.016 RESID 150 (F): H 8.689 8.689 9.182 -0.493 RESID 151 (V): N 122.489 122.489 121.972 0.517 RESID 151 (V): HA 4.375 4.375 4.418 -0.043 RESID 151 (V): C 173.932 173.932 174.916 -0.984 RESID 151 (V): CA 61.454 61.454 61.605 -0.151 RESID 151 (V): CB 33.869 33.869 34.391 -0.522 RESID 151 (V): H 8.559 8.559 8.790 -0.231 RESID 152 (T): N 123.112 123.112 123.734 -0.622 RESID 152 (T): HA 4.995 4.995 4.759 0.236 RESID 152 (T): C 174.047 174.047 173.538 0.509 RESID 152 (T): CA 61.931 61.931 62.491 -0.560 RESID 152 (T): CB 69.689 69.689 69.685 0.004 RESID 152 (T): H 8.723 8.723 8.587 0.136 RESID 153 (F): N 127.746 127.746 127.431 0.315 RESID 153 (F): HA 4.840 4.840 4.773 0.067 RESID 153 (F): C 174.720 174.720 175.631 -0.911 RESID 153 (F): CA 58.098 58.098 57.545 0.553 RESID 153 (F): CB 41.706 41.706 41.882 -0.176 RESID 153 (F): H 9.368 9.368 9.394 -0.026 RESID 154 (D): N 118.371 118.371 120.881 -2.510 RESID 154 (D): HA 4.486 4.486 4.628 -0.142 RESID 154 (D): C 175.668 175.668 175.025 0.643 RESID 154 (D): CA 56.114 56.114 55.769 0.345 RESID 154 (D): CB 42.576 42.576 42.314 0.262 RESID 154 (D): H 8.196 8.196 8.945 -0.749 RESID 155 (D): N 117.144 117.144 116.715 0.429 RESID 155 (D): HA 4.909 4.909 4.852 0.057 RESID 155 (D): C 176.392 176.392 175.434 0.958 RESID 155 (D): CA 52.615 52.615 52.683 -0.068 RESID 155 (D): CB 44.471 44.471 44.224 0.247 RESID 155 (D): H 8.323 8.323 7.585 0.738 RESID 156 (H): N 121.508 121.508 119.869 1.639 RESID 156 (H): HA 4.336 4.336 4.671 -0.335 RESID 156 (H): C 176.855 176.855 176.004 0.851 RESID 156 (H): CA 58.593 58.593 57.100 1.493 RESID 156 (H): CB 29.703 29.703 29.964 -0.261 RESID 156 (H): H 8.492 8.492 8.393 0.099 RESID 157 (D): N 122.539 122.539 119.686 2.853 RESID 157 (D): HA 4.254 4.254 4.429 -0.175 RESID 157 (D): C 178.233 178.233 178.289 -0.056 RESID 157 (D): CA 57.047 57.047 57.228 -0.181 RESID 157 (D): CB 40.875 40.875 40.524 0.351 RESID 157 (D): H 8.345 8.345 8.386 -0.041 RESID 158 (S): N 113.623 113.623 114.772 -1.149 RESID 158 (S): HA 3.899 3.899 4.161 -0.262 RESID 158 (S): C 174.750 174.750 175.686 -0.936 RESID 158 (S): CA 61.914 61.914 61.672 0.242 RESID 158 (S): CB 63.088 63.088 63.045 0.043 RESID 158 (S): H 7.424 7.424 7.786 -0.362 RESID 159 (V): N 118.448 118.448 121.878 -3.430 RESID 159 (V): HA 2.913 2.913 3.324 -0.411 RESID 159 (V): C 177.269 177.269 177.192 0.077 RESID 159 (V): CA 66.512 66.512 65.456 1.056 RESID 159 (V): CB 31.395 31.395 31.700 -0.305 RESID 159 (V): H 6.484 6.484 6.923 -0.439 RESID 160 (D): N 119.064 119.064 120.171 -1.107 RESID 160 (D): HA 4.275 4.275 4.293 -0.018 RESID 160 (D): C 178.284 178.284 178.349 -0.065 RESID 160 (D): CA 57.798 57.798 57.736 0.062 RESID 160 (D): CB 40.288 40.288 40.910 -0.623 RESID 160 (D): H 7.663 7.663 8.110 -0.447 RESID 161 (K): N 116.568 116.568 118.455 -1.887 RESID 161 (K): HA 4.030 4.030 4.042 -0.012 RESID 161 (K): C 178.205 178.205 178.429 -0.224 RESID 161 (K): CA 58.796 58.796 59.398 -0.602 RESID 161 (K): CB 33.298 33.298 32.602 0.696 RESID 161 (K): H 7.465 7.465 7.731 -0.266 RESID 162 (I): N 119.457 119.457 116.776 2.681 RESID 162 (I): HA 3.241 3.241 3.602 -0.361 RESID 162 (I): C 179.129 179.129 177.785 1.344 RESID 162 (I): CA 65.201 65.201 64.352 0.849 RESID 162 (I): CB 39.170 39.170 37.931 1.239 RESID 162 (I): H 7.367 7.367 6.963 0.404 RESID 163 (V): N 109.705 109.705 116.592 -6.887 RESID 163 (V): HA 4.093 4.093 3.978 0.115 RESID 163 (V): C 176.685 176.685 176.659 0.026 RESID 163 (V): CA 64.137 64.137 64.675 -0.538 RESID 163 (V): CB 30.720 30.720 31.121 -0.401 RESID 163 (V): H 7.814 7.814 7.623 0.191 RESID 164 (I): N 118.885 118.885 118.636 0.249 RESID 164 (I): HA 3.968 3.968 3.844 0.124 RESID 164 (I): C 176.006 176.006 176.094 -0.088 RESID 164 (I): CA 63.328 63.328 63.449 -0.121 RESID 164 (I): CB 38.136 38.136 38.239 -0.103 RESID 164 (I): H 6.979 6.979 7.201 -0.222 RESID 165 (Q): N 120.509 120.509 117.235 3.274 RESID 165 (Q): HA 4.472 4.472 4.527 -0.055 RESID 165 (Q): C 174.808 174.808 175.304 -0.496 RESID 165 (Q): CA 54.743 54.743 54.661 0.082 RESID 165 (Q): CB 30.183 30.183 29.341 0.842 RESID 165 (Q): H 7.490 7.490 7.742 -0.252 RESID 166 (K): N 122.953 122.953 124.379 -1.426 RESID 166 (K): HA 3.992 3.992 3.972 0.020 RESID 166 (K): C 175.496 175.496 175.577 -0.081 RESID 166 (K): CA 59.718 59.718 59.202 0.516 RESID 166 (K): CB 33.115 33.115 33.072 0.043 RESID 166 (K): H 8.085 8.085 8.842 -0.757 RESID 167 (Y): N 114.210 114.210 114.129 0.081 RESID 167 (Y): HA 5.457 5.457 5.441 0.016 RESID 167 (Y): C 175.593 175.593 175.822 -0.229 RESID 167 (Y): CA 56.417 56.417 56.981 -0.564 RESID 167 (Y): CB 40.057 40.057 41.335 -1.278 RESID 167 (Y): H 7.740 7.740 7.740 0.000 RESID 168 (H): N 122.617 122.617 121.835 0.782 RESID 168 (H): HA 4.526 4.526 5.057 -0.531 RESID 168 (H): C 174.213 174.213 174.563 -0.350 RESID 168 (H): CA 55.233 55.233 55.155 0.078 RESID 168 (H): CB 34.906 34.906 34.183 0.723 RESID 168 (H): H 9.035 9.035 9.453 -0.418 RESID 169 (T): N 121.981 121.981 120.991 0.990 RESID 169 (T): HA 4.722 4.722 4.407 0.315 RESID 169 (T): C 172.973 172.973 173.835 -0.862 RESID 169 (T): CA 61.620 61.620 62.523 -0.903 RESID 169 (T): CB 68.692 68.692 68.763 -0.071 RESID 169 (T): H 8.784 8.784 8.608 0.176 RESID 170 (V): N 125.540 125.540 127.219 -1.679 RESID 170 (V): HA 3.751 3.751 3.793 -0.042 RESID 170 (V): C 175.997 175.997 175.994 0.003 RESID 170 (V): CA 60.770 60.770 60.132 0.638 RESID 170 (V): CB 34.216 34.216 33.480 0.736 RESID 170 (V): H 8.268 8.268 8.737 -0.469 RESID 171 (N): N 126.811 126.811 127.123 -0.312 RESID 171 (N): HA 4.065 4.065 4.265 -0.200 RESID 171 (N): C 174.266 174.266 175.306 -1.040 RESID 171 (N): CA 53.184 53.184 53.888 -0.704 RESID 171 (N): CB 37.436 37.436 37.668 -0.232 RESID 171 (N): H 9.437 9.437 9.134 0.303 RESID 172 (G): N 100.629 100.629 103.597 -2.968 RESID 172 (G): C 173.335 173.335 173.728 -0.393 RESID 172 (G): CA 45.154 45.154 45.294 -0.140 RESID 172 (G): H 8.194 8.194 8.394 -0.200 RESID 173 (H): N 119.555 119.555 122.251 -2.696 RESID 173 (H): HA 4.860 4.860 4.766 0.094 RESID 173 (H): CA 53.723 53.723 54.230 -0.507 RESID 173 (H): CB 31.589 31.589 31.562 0.027 RESID 173 (H): H 7.657 7.657 7.933 -0.276 RESID 174 (N): N 122.936 122.936 125.127 -2.191 RESID 174 (N): HA 4.794 4.794 4.901 -0.107 RESID 174 (N): C 174.918 174.918 174.889 0.029 RESID 174 (N): CA 53.748 53.748 52.275 1.473 RESID 174 (N): CB 38.185 38.185 38.206 -0.021 RESID 174 (N): H 8.828 8.828 8.269 0.559 RESID 175 (C): N 126.425 126.425 120.461 5.964 RESID 175 (C): HA 4.872 4.872 4.861 0.011 RESID 175 (C): C 173.853 173.853 173.968 -0.115 RESID 175 (C): CA 59.380 59.380 56.088 3.292 RESID 175 (C): CB 29.966 29.966 30.821 -0.855 RESID 175 (C): H 9.078 9.078 8.886 0.192 RESID 176 (E): N 124.488 124.488 121.256 3.232 RESID 176 (E): HA 4.661 4.661 4.867 -0.206 RESID 176 (E): C 175.343 175.343 175.759 -0.416 RESID 176 (E): CA 55.296 55.296 55.322 -0.025 RESID 176 (E): CB 31.550 31.550 31.187 0.363 RESID 176 (E): H 8.161 8.161 8.866 -0.705 RESID 177 (V): N 122.521 122.521 119.792 2.729 RESID 177 (V): HA 5.628 5.628 5.551 0.077 RESID 177 (V): C 175.720 175.720 174.206 1.514 RESID 177 (V): CA 59.713 59.713 58.824 0.889 RESID 177 (V): CB 34.523 34.523 35.937 -1.414 RESID 177 (V): H 8.684 8.684 8.887 -0.203 RESID 178 (R): N 119.915 119.915 116.746 3.169 RESID 178 (R): HA 4.746 4.746 4.584 0.162 RESID 178 (R): C 175.689 175.689 174.768 0.921 RESID 178 (R): CA 54.212 54.212 55.279 -1.067 RESID 178 (R): CB 34.184 34.184 32.467 1.717 RESID 178 (R): H 8.701 8.701 8.104 0.597 RESID 179 (K): N 121.001 121.001 120.920 0.081 RESID 179 (K): HA 4.098 4.098 4.247 -0.149 RESID 179 (K): C 176.026 176.026 176.114 -0.088 RESID 179 (K): CA 59.027 59.027 56.585 2.442 RESID 179 (K): CB 33.377 33.377 32.005 1.371 RESID 179 (K): H 8.990 8.990 8.131 0.859 RESID 180 (A): N 126.810 126.810 127.434 -0.624 RESID 180 (A): HA 4.565 4.565 4.803 -0.238 RESID 180 (A): C 175.318 175.318 175.747 -0.429 RESID 180 (A): CA 51.432 51.432 50.815 0.617 RESID 180 (A): CB 19.201 19.201 21.643 -2.442 RESID 180 (A): H 8.378 8.378 8.549 -0.171 RESID 181 (L): N 122.300 122.300 125.318 -3.018 RESID 181 (L): HA 4.401 4.401 4.636 -0.235 RESID 181 (L): CA 54.737 54.737 53.816 0.920 RESID 181 (L): CB 43.199 43.199 42.189 1.010 RESID 181 (L): H 8.001 8.001 8.556 -0.555 RESID 182 (S): HA 4.406 4.406 4.301 0.105 RESID 182 (S): CA 58.100 58.100 58.673 -0.574 RESID 182 (S): CB 64.440 64.440 63.935 0.505 RESID 183 (K): HA 4.101 4.101 3.970 0.131 RESID 183 (K): C 177.343 177.343 179.117 -1.774 RESID 183 (K): CA 57.744 57.744 59.692 -1.948 RESID 183 (K): CB 32.586 32.586 32.069 0.517 RESID 184 (Q): N 120.056 120.056 119.261 0.795 RESID 184 (Q): HA 4.167 4.167 4.113 0.054 RESID 184 (Q): C 176.718 176.718 178.492 -1.774 RESID 184 (Q): CA 56.981 56.981 59.243 -2.262 RESID 184 (Q): CB 28.990 28.990 28.213 0.777 RESID 184 (Q): H 8.320 8.320 8.605 -0.285 RESID 185 (E): N 121.610 121.610 120.182 1.428 RESID 185 (E): HA 4.132 4.132 4.076 0.056 RESID 185 (E): C 177.117 177.117 179.320 -2.203 RESID 185 (E): CA 57.234 57.234 59.241 -2.007 RESID 185 (E): CB 30.235 30.235 29.295 0.940 RESID 185 (E): H 8.143 8.143 8.524 -0.381 RESID 186 (M): N 120.092 120.092 118.389 1.703 RESID 186 (M): HA 4.289 4.289 4.258 0.031 RESID 186 (M): C 176.438 176.438 177.576 -1.138 RESID 186 (M): CA 56.069 56.069 58.326 -2.257 RESID 186 (M): CB 32.847 32.847 32.714 0.133 RESID 186 (M): H 8.195 8.195 8.673 -0.478 RESID 187 (A): N 124.104 124.104 119.419 4.685 RESID 187 (A): HA 4.297 4.297 4.460 -0.163 RESID 187 (A): C 178.107 178.107 177.309 0.798 RESID 187 (A): CA 52.912 52.912 51.810 1.102 RESID 187 (A): CB 19.060 19.060 18.947 0.113 RESID 187 (A): H 8.060 8.060 7.539 0.521 RESID 188 (S): N 114.374 114.374 116.906 -2.532 RESID 188 (S): HA 4.357 4.357 4.418 -0.061 RESID 188 (S): C 174.757 174.757 173.956 0.801 RESID 188 (S): CA 58.598 58.598 58.442 0.156 RESID 188 (S): CB 63.734 63.734 61.932 1.802 RESID 188 (S): H 8.173 8.173 7.401 0.772 RESID 189 (A): N 125.637 125.637 127.225 -1.588 RESID 189 (A): HA 4.246 4.246 4.445 -0.199 RESID 189 (A): CA 53.015 53.015 51.231 1.784 RESID 189 (A): CB 19.069 19.069 20.180 -1.111 RESID 189 (A): H 8.207 8.207 7.913 0.294 N HA C CA CB H RESID 6 (S): 2.126 -0.458 ----- 0.472 -0.696 0.581 RESID 7 (P): ----- -0.453 0.999 0.855 -0.953 ----- RESID 8 (K): 5.109 -0.076 0.789 -0.087 1.006 0.036 RESID 9 (E): -2.828 0.061 ----- -0.065 0.342 -0.030 RESID 10 (P): ----- -0.055 -0.452 1.068 -0.635 ----- RESID 11 (E): 2.089 -0.175 -0.135 -0.209 1.019 -0.111 RESID 12 (Q): 0.413 -0.195 0.684 0.302 -0.216 0.246 RESID 13 (L): -1.338 -0.206 -0.429 0.172 -0.298 -0.392 RESID 14 (R): 0.206 -0.193 -3.155 0.213 -1.534 -0.132 RESID 15 (K): -2.212 0.234 ----- -0.375 0.724 -1.231 RESID 16 (L): 2.614 -0.157 0.828 0.149 -0.776 0.597 RESID 17 (F): -0.654 -0.574 0.649 1.071 -1.119 -0.344 RESID 18 (I): -0.038 -0.267 -0.925 1.280 -0.186 0.025 RESID 19 (G): 0.374 ----- 0.607 0.399 ----- -0.778 RESID 20 (G): -3.352 ----- 1.314 1.436 ----- 0.420 RESID 21 (L): -4.894 -0.158 2.654 0.008 0.153 -0.379 RESID 22 (S): 1.061 -0.182 2.026 0.336 -1.803 1.104 RESID 23 (F): 10.390 -0.260 -1.405 0.222 -1.342 0.362 RESID 24 (E): 1.692 -0.275 1.349 0.612 0.197 -0.229 RESID 25 (T): -0.341 -0.128 -0.161 0.480 -0.581 -0.086 RESID 26 (T): 0.749 -0.047 -0.254 -0.493 1.220 0.219 RESID 27 (D): -1.364 -0.391 0.819 0.700 -0.332 -0.067 RESID 28 (E): -1.430 -0.105 0.567 1.203 0.412 -0.216 RESID 29 (S): 3.276 0.026 1.799 0.118 ----- 0.592 RESID 30 (L): 2.894 -0.050 0.637 0.281 0.787 0.393 RESID 31 (R): 2.014 0.004 -0.555 -0.380 0.656 -0.190 RESID 32 (S): -0.709 -0.075 -0.535 -0.230 -0.026 0.263 RESID 33 (H): -6.156 0.006 -0.443 0.441 0.726 -0.404 RESID 34 (F): -5.363 -0.266 0.658 2.069 -0.816 -0.151 RESID 35 (E): 4.022 0.454 -1.095 -0.384 -0.667 0.569 RESID 36 (Q): -0.498 -0.263 -0.829 0.513 -0.519 -0.518 RESID 37 (W): -2.526 -0.391 -2.786 3.173 -2.393 -0.846 RESID 38 (G): 0.654 ----- -0.810 0.504 ----- -0.429 RESID 39 (T): -1.434 -0.032 -0.398 -1.519 0.890 0.290 RESID 40 (L): -1.303 0.401 0.797 -1.685 -0.569 0.246 RESID 41 (T): 0.522 -0.223 0.626 0.631 -2.283 -0.062 RESID 42 (D): -1.631 -0.243 1.174 0.430 0.372 -0.323 RESID 43 (C): 1.322 -0.560 -0.622 1.319 -3.571 -0.170 RESID 44 (V): 0.987 0.067 0.104 -0.643 0.742 -0.173 RESID 45 (V): -1.715 -0.379 1.966 0.676 -0.113 -0.185 RESID 46 (M): -2.274 0.103 0.459 0.397 0.756 0.125 RESID 47 (R): -2.756 0.073 ----- -0.175 1.556 0.388 RESID 48 (D): 3.582 -0.222 0.014 0.229 0.772 0.129 RESID 49 (P): ----- 0.034 -0.734 -0.212 -0.026 ----- RESID 50 (N): -2.496 0.041 -0.633 -0.586 -0.140 0.121 RESID 51 (T): -5.149 -0.130 1.704 -0.731 1.088 -0.361 RESID 52 (K): -1.983 -0.166 0.318 0.898 -0.674 0.060 RESID 53 (R): 3.768 -0.429 0.241 2.748 -0.920 0.369 RESID 54 (S): 0.570 -0.207 0.173 0.090 0.124 0.491 RESID 55 (R): -4.905 0.069 1.134 0.103 1.119 0.272 RESID 56 (G): 0.420 ----- -1.731 0.546 ----- 1.443 RESID 57 (F): -2.526 -0.176 -0.359 -0.336 0.817 -0.033 RESID 58 (G): 0.504 ----- -1.210 0.794 ----- 0.230 RESID 59 (F): -0.152 0.207 0.933 0.107 0.260 0.089 RESID 60 (V): -1.464 -0.275 -1.765 -0.952 1.245 -0.357 RESID 61 (T): -3.717 0.393 0.187 -0.890 0.293 -0.683 RESID 62 (Y): -2.306 0.625 1.403 -0.835 2.273 -0.420 RESID 63 (A): -0.770 -0.196 0.998 1.550 -0.707 -0.067 RESID 64 (T): -5.248 0.272 0.191 -2.082 0.790 0.377 RESID 65 (V): -3.451 -0.026 0.638 -0.572 -0.637 0.034 RESID 66 (E): 2.397 0.165 1.027 0.712 0.368 -0.045 RESID 67 (E): 1.935 -0.206 -1.709 0.478 0.433 -0.165 RESID 68 (V): -1.426 0.097 0.732 -0.263 -0.625 -0.141 RESID 69 (D): -0.369 -0.132 0.600 -0.186 -0.955 0.081 RESID 70 (A): 1.842 0.019 1.068 0.188 -0.199 -0.224 RESID 71 (A): 1.496 -0.737 2.687 0.689 -0.473 0.629 RESID 72 (M): 0.774 0.137 0.702 -0.704 -1.365 0.703 RESID 73 (N): 1.703 0.040 -1.264 -0.756 0.672 -0.277 RESID 74 (A): 0.953 0.035 -1.686 -0.049 0.051 -0.332 RESID 75 (R): -3.629 -0.512 ----- -0.561 0.305 -0.417 RESID 76 (P): ----- -0.084 -0.064 -0.944 2.364 ----- RESID 77 (H): 3.604 -0.351 -1.131 0.653 -1.242 1.018 RESID 78 (K): 2.291 -0.198 0.108 -0.645 -0.982 -0.140 RESID 79 (V): -0.666 -0.098 0.356 -0.049 0.593 0.281 RESID 80 (D): 1.092 -0.108 -0.642 1.051 -0.808 0.320 RESID 81 (G): -2.393 ----- -0.139 -0.014 ----- -0.077 RESID 82 (R): 0.500 0.000 -0.334 -0.909 -0.642 0.066 RESID 83 (V): -2.455 0.182 1.478 0.311 -0.754 0.025 RESID 84 (V): -1.917 -0.242 0.873 0.361 -2.257 0.072 RESID 85 (E): -2.648 0.113 ----- 0.482 -1.096 -0.328 RESID 86 (P): ----- 0.368 -0.052 -1.273 0.116 ----- RESID 87 (K): 0.343 -0.380 -0.340 1.393 -0.260 0.513 RESID 88 (R): 1.750 0.031 0.179 0.855 -0.173 -0.001 RESID 89 (A): -4.277 -0.211 0.917 1.641 0.404 0.163 RESID 90 (V): -7.809 0.178 -1.052 -1.405 0.651 0.008 RESID 91 (S): -0.460 0.032 ----- -1.112 -0.612 -0.288 RESID 92 (R): ----- 0.074 -1.736 -1.683 0.680 -0.399 RESID 93 (E): 3.132 0.117 -1.629 -2.088 0.756 0.315 RESID 94 (D): 3.102 0.082 -1.827 -2.102 0.536 0.429 RESID 95 (S): 1.784 0.286 -0.990 -1.094 1.699 0.280 RESID 96 (Q): 1.084 0.087 -0.663 -1.016 0.161 0.744 RESID 97 (R): 1.855 0.064 ----- 0.473 0.393 0.423 RESID 98 (P): ----- -0.019 0.565 0.232 -0.045 ----- RESID 99 (G): -2.688 ----- -0.730 0.160 ----- -0.047 RESID 100 (A): 1.032 0.175 ----- -0.537 0.131 0.466 RESID 101 (H): ----- -0.024 0.931 2.139 1.804 ----- RESID 102 (L): 3.365 -0.266 0.225 1.417 -1.469 0.785 RESID 103 (T): -1.535 0.150 0.237 -1.740 0.845 -0.343 RESID 104 (V): -4.894 -0.035 -0.005 0.122 1.032 0.187 RESID 105 (K): -4.390 -0.155 -1.749 1.127 0.252 -0.245 RESID 106 (K): 2.664 0.176 -0.133 -0.231 0.588 -0.497 RESID 107 (I): -1.633 -0.110 0.432 -0.019 -1.014 0.306 RESID 108 (F): 0.354 -0.018 -0.003 0.650 -0.356 0.206 RESID 109 (V): 1.524 -0.209 0.226 0.176 -0.309 0.137 RESID 110 (G): 0.784 ----- 1.255 0.406 ----- 0.603 RESID 111 (G): -1.614 ----- ----- 1.295 ----- 0.103 RESID 116 (T): ----- -0.579 -0.839 1.044 ----- ----- RESID 117 (E): 5.291 0.114 0.707 -1.029 1.277 2.376 RESID 118 (E): -0.077 -0.347 0.982 1.332 -0.402 0.441 RESID 119 (H): -1.918 -0.089 -1.565 -0.798 -0.857 -0.377 RESID 120 (H): 0.467 0.023 2.447 1.178 2.089 -0.872 RESID 121 (L): 1.410 -0.292 -0.409 0.255 1.484 -0.575 RESID 122 (R): 0.314 -0.302 -0.946 0.504 0.472 -0.137 RESID 123 (D): -1.417 -0.175 0.268 0.078 -0.180 0.515 RESID 124 (Y): -4.239 0.033 -0.091 0.483 0.731 -0.268 RESID 125 (F): -4.357 0.097 -0.123 1.976 -0.008 -0.191 RESID 126 (E): 1.438 0.420 0.598 0.482 -0.737 0.551 RESID 127 (Q): -0.003 0.037 -0.823 0.004 0.226 -0.520 RESID 128 (Y): -0.056 -0.127 0.248 0.006 -0.710 -0.081 RESID 129 (G): 4.449 ----- -1.589 -0.516 ----- -0.165 RESID 130 (K): -3.440 -0.103 1.757 0.594 -0.094 -0.470 RESID 131 (I): 1.298 -0.198 -0.193 1.126 0.914 0.397 RESID 132 (E): 0.881 -0.016 0.308 -0.415 0.494 0.391 RESID 133 (V): -1.533 0.067 -0.633 0.369 0.894 -0.120 RESID 134 (I): 2.686 0.082 -0.852 0.370 0.661 0.198 RESID 135 (E): -0.529 -0.013 -0.270 -0.521 2.452 0.140 RESID 136 (I): 0.444 -0.362 1.271 1.621 -0.139 0.254 RESID 137 (M): -1.994 0.055 1.097 1.654 -0.950 -0.264 RESID 138 (T): -0.231 0.333 -0.294 -1.356 2.155 0.317 RESID 139 (D): 0.303 -0.179 ----- 0.747 -0.560 0.249 RESID 140 (R): ----- -0.126 0.738 ----- -0.364 ----- RESID 141 (G): 1.570 ----- -0.939 0.793 ----- 0.752 RESID 142 (S): -2.350 0.169 0.369 -0.926 1.492 -0.599 RESID 143 (G): 3.978 ----- 0.186 -0.040 ----- 0.213 RESID 144 (K): -0.087 -0.271 0.935 2.376 -0.573 0.006 RESID 145 (K): 0.720 -0.037 1.781 0.971 0.696 0.324 RESID 146 (R): -4.322 -0.089 ----- 0.764 -2.016 0.360 RESID 147 (G): 1.245 ----- 0.364 0.141 ----- -0.446 RESID 148 (F): -1.923 -0.088 -0.321 -0.568 1.654 -0.039 RESID 149 (A): 1.396 0.139 -0.330 -0.887 2.360 -0.085 RESID 150 (F): -1.419 0.548 1.959 -1.042 -1.016 -0.493 RESID 151 (V): 0.517 -0.043 -0.984 -0.151 -0.522 -0.231 RESID 152 (T): -0.622 0.236 0.509 -0.560 0.004 0.136 RESID 153 (F): 0.315 0.067 -0.911 0.553 -0.176 -0.026 RESID 154 (D): -2.510 -0.142 0.643 0.345 0.262 -0.749 RESID 155 (D): 0.429 0.057 0.958 -0.068 0.247 0.738 RESID 156 (H): 1.639 -0.335 0.851 1.493 -0.261 0.099 RESID 157 (D): 2.853 -0.175 -0.056 -0.181 0.351 -0.041 RESID 158 (S): -1.149 -0.262 -0.936 0.242 0.043 -0.362 RESID 159 (V): -3.430 -0.411 0.077 1.056 -0.305 -0.439 RESID 160 (D): -1.107 -0.018 -0.065 0.062 -0.623 -0.447 RESID 161 (K): -1.887 -0.012 -0.224 -0.602 0.696 -0.266 RESID 162 (I): 2.681 -0.361 1.344 0.849 1.239 0.404 RESID 163 (V): -6.887 0.115 0.026 -0.538 -0.401 0.191 RESID 164 (I): 0.249 0.124 -0.088 -0.121 -0.103 -0.222 RESID 165 (Q): 3.274 -0.055 -0.496 0.082 0.842 -0.252 RESID 166 (K): -1.426 0.020 -0.081 0.516 0.043 -0.757 RESID 167 (Y): 0.081 0.016 -0.229 -0.564 -1.278 0.000 RESID 168 (H): 0.782 -0.531 -0.350 0.078 0.723 -0.418 RESID 169 (T): 0.990 0.315 -0.862 -0.903 -0.071 0.176 RESID 170 (V): -1.679 -0.042 0.003 0.638 0.736 -0.469 RESID 171 (N): -0.312 -0.200 -1.040 -0.704 -0.232 0.303 RESID 172 (G): -2.968 ----- -0.393 -0.140 ----- -0.200 RESID 173 (H): -2.696 0.094 ----- -0.507 0.027 -0.276 RESID 174 (N): -2.191 -0.107 0.029 1.473 -0.021 0.559 RESID 175 (C): 5.964 0.011 -0.115 3.292 -0.855 0.192 RESID 176 (E): 3.232 -0.206 -0.416 -0.025 0.363 -0.705 RESID 177 (V): 2.729 0.077 1.514 0.889 -1.414 -0.203 RESID 178 (R): 3.169 0.162 0.921 -1.067 1.717 0.597 RESID 179 (K): 0.081 -0.149 -0.088 2.442 1.371 0.859 RESID 180 (A): -0.624 -0.238 -0.429 0.617 -2.442 -0.171 RESID 181 (L): -3.018 -0.235 ----- 0.920 1.010 -0.555 RESID 182 (S): ----- 0.105 ----- -0.574 0.505 ----- RESID 183 (K): ----- 0.131 -1.774 -1.948 0.517 ----- RESID 184 (Q): 0.795 0.054 -1.774 -2.262 0.777 -0.285 RESID 185 (E): 1.428 0.056 -2.203 -2.007 0.940 -0.381 RESID 186 (M): 1.703 0.031 -1.138 -2.257 0.133 -0.478 RESID 187 (A): 4.685 -0.163 0.798 1.102 0.113 0.521 RESID 188 (S): -2.532 -0.061 0.801 0.156 1.802 0.772 RESID 189 (A): -1.588 -0.199 ----- 1.784 -1.111 0.294 DATA CS_STAT_INFO N RMS: 2.654 ppm Count: 169 Average Difference: 0.203 +/- 2.654 ppm DATA CS_STAT_INFO HA RMS: 0.258 ppm Count: 195 Average Difference: 0.052 +/- 0.254 ppm DATA CS_STAT_INFO C RMS: 1.026 ppm Count: 165 Average Difference: -0.030 +/- 1.029 ppm DATA CS_STAT_INFO CA RMS: 1.011 ppm Count: 180 Average Difference: -0.150 +/- 1.003 ppm DATA CS_STAT_INFO CB RMS: 1.002 ppm Count: 165 Average Difference: -0.067 +/- 1.003 ppm DATA CS_STAT_INFO HN RMS: 0.456 ppm Count: 170 Average Difference: -0.030 +/- 0.456 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 5 (E): N 122.509 122.509 122.195 0.314 RESID 5 (E): HA 4.345 4.345 4.454 -0.109 RESID 5 (E): C 176.240 176.240 175.807 0.433 RESID 5 (E): CA 56.190 56.190 55.682 0.508 RESID 5 (E): CB 30.611 30.611 30.770 -0.159 RESID 5 (E): H 8.321 8.321 7.749 0.572 RESID 6 (S): N 118.728 118.728 120.433 -1.705 RESID 6 (S): HA 4.342 4.342 4.793 -0.451 RESID 6 (S): CA 56.305 56.305 56.387 -0.082 RESID 6 (S): CB 63.241 63.241 63.487 -0.246 RESID 6 (S): H 8.349 8.349 8.442 -0.093 RESID 7 (P): HA 4.427 4.427 4.622 -0.195 RESID 7 (P): C 177.027 177.027 176.436 0.591 RESID 7 (P): CA 63.271 63.271 62.931 0.340 RESID 7 (P): CB 32.111 32.111 32.579 -0.468 RESID 8 (K): N 121.819 121.819 121.532 0.287 RESID 8 (K): HA 4.290 4.290 4.461 -0.171 RESID 8 (K): C 177.015 177.015 176.072 0.943 RESID 8 (K): CA 56.455 56.455 56.717 -0.262 RESID 8 (K): CB 33.341 33.341 32.936 0.405 RESID 8 (K): H 8.445 8.445 8.620 -0.175 RESID 9 (E): N 121.243 121.243 120.624 0.619 RESID 9 (E): HA 4.606 4.606 4.687 -0.081 RESID 9 (E): CA 54.480 54.480 53.464 1.016 RESID 9 (E): CB 29.572 29.572 30.121 -0.549 RESID 9 (E): H 8.313 8.313 7.784 0.529 RESID 10 (P): HA 4.335 4.335 4.430 -0.095 RESID 10 (P): C 177.491 177.491 177.917 -0.426 RESID 10 (P): CA 63.587 63.587 62.519 1.068 RESID 10 (P): CB 32.374 32.374 32.660 -0.285 RESID 11 (E): N 123.071 123.071 120.786 2.285 RESID 11 (E): HA 3.686 3.686 3.871 -0.185 RESID 11 (E): C 177.984 177.984 177.982 0.002 RESID 11 (E): CA 59.651 59.651 59.625 0.026 RESID 11 (E): CB 29.819 29.819 28.956 0.863 RESID 11 (E): H 8.692 8.692 8.791 -0.099 RESID 12 (Q): N 116.079 116.079 116.164 -0.085 RESID 12 (Q): HA 3.979 3.979 4.198 -0.219 RESID 12 (Q): C 177.579 177.579 178.065 -0.486 RESID 12 (Q): CA 58.526 58.526 58.266 0.260 RESID 12 (Q): CB 28.112 28.112 28.266 -0.154 RESID 12 (Q): H 8.647 8.647 8.483 0.164 RESID 13 (L): N 116.530 116.530 118.942 -2.412 RESID 13 (L): HA 4.264 4.264 4.433 -0.169 RESID 13 (L): C 177.080 177.080 176.750 0.330 RESID 13 (L): CA 55.945 55.945 55.969 -0.025 RESID 13 (L): CB 42.317 42.317 42.435 -0.118 RESID 13 (L): H 7.471 7.471 7.805 -0.334 RESID 14 (R): N 116.981 116.981 113.018 3.963 RESID 14 (R): HA 4.417 4.417 4.519 -0.102 RESID 14 (R): C 172.996 172.996 175.566 -2.570 RESID 14 (R): CA 56.067 56.067 55.456 0.611 RESID 14 (R): CB 29.944 29.944 31.241 -1.297 RESID 14 (R): H 7.576 7.576 7.431 0.145 RESID 15 (K): N 119.990 119.990 122.068 -2.078 RESID 15 (K): HA 5.198 5.198 4.972 0.226 RESID 15 (K): CA 55.301 55.301 55.325 -0.024 RESID 15 (K): CB 35.888 35.888 35.322 0.566 RESID 15 (K): H 6.946 6.946 7.889 -0.943 RESID 16 (L): N 126.081 126.081 124.197 1.884 RESID 16 (L): HA 5.016 5.016 5.355 -0.339 RESID 16 (L): C 176.309 176.309 175.682 0.627 RESID 16 (L): CA 53.334 53.334 53.156 0.178 RESID 16 (L): CB 45.062 45.062 45.575 -0.513 RESID 16 (L): H 9.605 9.605 8.995 0.610 RESID 17 (F): N 123.569 123.569 124.844 -1.275 RESID 17 (F): HA 4.585 4.585 5.301 -0.716 RESID 17 (F): C 174.362 174.362 173.885 0.477 RESID 17 (F): CA 57.153 57.153 56.075 1.078 RESID 17 (F): CB 40.603 40.603 41.804 -1.201 RESID 17 (F): H 9.023 9.023 9.423 -0.400 RESID 18 (I): N 126.932 126.932 127.284 -0.352 RESID 18 (I): HA 4.029 4.029 4.221 -0.192 RESID 18 (I): C 173.832 173.832 174.587 -0.755 RESID 18 (I): CA 59.156 59.156 58.049 1.107 RESID 18 (I): CB 36.909 36.909 37.209 -0.300 RESID 18 (I): H 8.486 8.486 8.669 -0.183 RESID 19 (G): N 112.953 112.953 112.352 0.601 RESID 19 (G): C 174.426 174.426 173.989 0.437 RESID 19 (G): CA 43.611 43.611 43.044 0.567 RESID 19 (G): H 7.948 7.948 8.570 -0.622 RESID 20 (G): N 107.584 107.584 109.857 -2.273 RESID 20 (G): C 175.563 175.563 174.411 1.152 RESID 20 (G): CA 46.530 46.530 45.217 1.313 RESID 20 (G): H 8.542 8.542 8.151 0.391 RESID 21 (L): N 115.232 115.232 119.132 -3.900 RESID 21 (L): HA 4.025 4.025 4.212 -0.187 RESID 21 (L): C 179.121 179.121 175.888 3.233 RESID 21 (L): CA 54.192 54.192 54.614 -0.422 RESID 21 (L): CB 42.892 42.892 42.742 0.150 RESID 21 (L): H 7.472 7.472 7.998 -0.526 RESID 22 (S): N 114.737 114.737 113.967 0.770 RESID 22 (S): HA 4.125 4.125 4.585 -0.460 RESID 22 (S): C 177.842 177.842 176.034 1.808 RESID 22 (S): CA 57.635 57.635 56.563 1.072 RESID 22 (S): CB 63.106 63.106 65.034 -1.927 RESID 22 (S): H 9.136 9.136 7.890 1.246 RESID 23 (F): N 128.194 128.194 122.814 5.380 RESID 23 (F): HA 4.307 4.307 4.391 -0.084 RESID 23 (F): C 175.626 175.626 175.337 0.289 RESID 23 (F): CA 60.205 60.205 60.210 -0.005 RESID 23 (F): CB 37.570 37.570 39.515 -1.945 RESID 23 (F): H 9.034 9.034 9.026 0.008 RESID 24 (E): N 116.093 116.093 116.320 -0.227 RESID 24 (E): HA 4.255 4.255 4.265 -0.010 RESID 24 (E): C 177.429 177.429 176.437 0.992 RESID 24 (E): CA 56.522 56.522 55.533 0.989 RESID 24 (E): CB 29.980 29.980 29.888 0.092 RESID 24 (E): H 8.295 8.295 7.650 0.645 RESID 25 (T): N 118.836 118.836 118.694 0.142 RESID 25 (T): HA 4.091 4.091 4.518 -0.427 RESID 25 (T): C 174.238 174.238 174.072 0.166 RESID 25 (T): CA 64.862 64.862 63.360 1.502 RESID 25 (T): CB 68.584 68.584 69.305 -0.721 RESID 25 (T): H 7.280 7.280 7.269 0.011 RESID 26 (T): N 119.434 119.434 118.266 1.168 RESID 26 (T): HA 4.484 4.484 4.533 -0.049 RESID 26 (T): C 174.563 174.563 175.076 -0.513 RESID 26 (T): CA 59.361 59.361 59.678 -0.318 RESID 26 (T): CB 72.727 72.727 72.031 0.696 RESID 26 (T): H 8.447 8.447 7.975 0.472 RESID 27 (D): N 120.342 120.342 122.048 -1.706 RESID 27 (D): HA 3.920 3.920 4.225 -0.305 RESID 27 (D): C 178.347 178.347 177.995 0.352 RESID 27 (D): CA 58.148 58.148 58.060 0.088 RESID 27 (D): CB 39.954 39.954 40.825 -0.871 RESID 27 (D): H 8.794 8.794 8.801 -0.007 RESID 28 (E): N 116.494 116.494 116.955 -0.461 RESID 28 (E): HA 3.993 3.993 4.036 -0.043 RESID 28 (E): C 178.987 178.987 178.740 0.247 RESID 28 (E): CA 60.281 60.281 59.172 1.109 RESID 28 (E): CB 29.193 29.193 29.177 0.016 RESID 28 (E): H 8.444 8.444 8.751 -0.307 RESID 29 (S): N 120.532 120.532 116.760 3.772 RESID 29 (S): HA 4.333 4.333 4.346 -0.013 RESID 29 (S): C 178.125 178.125 176.556 1.569 RESID 29 (S): CA 61.720 61.720 61.435 0.285 RESID 29 (S): H 8.384 8.384 7.453 0.931 RESID 30 (L): N 126.754 126.754 124.387 2.367 RESID 30 (L): HA 4.080 4.080 4.164 -0.084 RESID 30 (L): C 178.341 178.341 177.824 0.517 RESID 30 (L): CA 58.073 58.073 58.014 0.059 RESID 30 (L): CB 42.524 42.524 41.736 0.788 RESID 30 (L): H 8.487 8.487 8.324 0.163 RESID 31 (R): N 121.192 121.192 118.993 2.199 RESID 31 (R): HA 3.863 3.863 3.873 -0.010 RESID 31 (R): C 177.765 177.765 178.315 -0.550 RESID 31 (R): CA 59.706 59.706 60.274 -0.568 RESID 31 (R): CB 30.648 30.648 30.078 0.570 RESID 31 (R): H 7.980 7.980 8.542 -0.562 RESID 32 (S): N 112.868 112.868 113.791 -0.923 RESID 32 (S): HA 4.104 4.104 4.179 -0.075 RESID 32 (S): C 176.416 176.416 176.491 -0.075 RESID 32 (S): CA 61.437 61.437 61.830 -0.393 RESID 32 (S): CB 62.933 62.933 62.677 0.256 RESID 32 (S): H 8.295 8.295 7.935 0.360 RESID 33 (H): N 115.910 115.910 120.414 -4.504 RESID 33 (H): HA 4.346 4.346 4.392 -0.046 RESID 33 (H): C 177.510 177.510 178.231 -0.721 RESID 33 (H): CA 60.373 60.373 59.716 0.657 RESID 33 (H): CB 30.776 30.776 30.307 0.469 RESID 33 (H): H 7.406 7.406 7.712 -0.306 RESID 34 (F): N 113.562 113.562 119.129 -5.567 RESID 34 (F): HA 4.526 4.526 4.878 -0.352 RESID 34 (F): C 179.061 179.061 178.150 0.911 RESID 34 (F): CA 64.104 64.104 61.751 2.353 RESID 34 (F): CB 38.379 38.379 39.133 -0.754 RESID 34 (F): H 8.227 8.227 8.407 -0.180 RESID 35 (E): N 124.490 124.490 120.389 4.101 RESID 35 (E): HA 4.962 4.962 4.410 0.552 RESID 35 (E): C 176.476 176.476 177.660 -1.184 RESID 35 (E): CA 57.950 57.950 58.332 -0.382 RESID 35 (E): CB 28.690 28.690 29.253 -0.563 RESID 35 (E): H 9.219 9.219 8.654 0.565 RESID 36 (Q): N 116.596 116.596 117.302 -0.706 RESID 36 (Q): HA 3.706 3.706 3.945 -0.239 RESID 36 (Q): C 176.486 176.486 177.314 -0.828 RESID 36 (Q): CA 58.206 58.206 57.642 0.564 RESID 36 (Q): CB 27.731 27.731 28.244 -0.513 RESID 36 (Q): H 7.011 7.011 7.570 -0.559 RESID 37 (W): N 114.690 114.690 117.272 -2.582 RESID 37 (W): HA 4.481 4.481 4.873 -0.392 RESID 37 (W): C 173.662 173.662 176.387 -2.725 RESID 37 (W): CA 61.557 61.557 58.476 3.081 RESID 37 (W): CB 29.074 29.074 31.243 -2.169 RESID 37 (W): H 7.017 7.017 7.912 -0.895 RESID 38 (G): N 105.060 105.060 104.363 0.697 RESID 38 (G): C 171.596 171.596 172.671 -1.075 RESID 38 (G): CA 45.545 45.545 45.462 0.083 RESID 38 (G): H 7.294 7.294 7.703 -0.409 RESID 39 (T): N 117.179 117.179 118.796 -1.617 RESID 39 (T): HA 4.231 4.231 4.359 -0.128 RESID 39 (T): C 173.760 173.760 174.078 -0.318 RESID 39 (T): CA 62.904 62.904 64.215 -1.311 RESID 39 (T): CB 69.813 69.813 69.171 0.642 RESID 39 (T): H 8.770 8.770 8.731 0.039 RESID 40 (L): N 126.702 126.702 128.630 -1.928 RESID 40 (L): HA 4.943 4.943 4.486 0.457 RESID 40 (L): C 178.358 178.358 177.948 0.410 RESID 40 (L): CA 52.969 52.969 54.346 -1.377 RESID 40 (L): CB 41.893 41.893 42.368 -0.475 RESID 40 (L): H 8.831 8.831 8.691 0.140 RESID 41 (T): N 117.175 117.175 114.848 2.327 RESID 41 (T): HA 4.197 4.197 4.322 -0.125 RESID 41 (T): C 175.050 175.050 174.866 0.184 RESID 41 (T): CA 62.668 62.668 62.819 -0.151 RESID 41 (T): CB 67.618 67.618 70.093 -2.475 RESID 41 (T): H 8.926 8.926 8.883 0.043 RESID 42 (D): N 118.764 118.764 119.998 -1.234 RESID 42 (D): HA 4.620 4.620 4.837 -0.217 RESID 42 (D): C 174.637 174.637 173.790 0.847 RESID 42 (D): CA 54.235 54.235 54.051 0.184 RESID 42 (D): CB 44.253 44.253 44.135 0.118 RESID 42 (D): H 7.513 7.513 7.804 -0.291 RESID 43 (C): N 123.632 123.632 122.919 0.713 RESID 43 (C): HA 4.842 4.842 5.253 -0.411 RESID 43 (C): C 171.885 171.885 172.360 -0.475 RESID 43 (C): CA 59.376 59.376 58.125 1.251 RESID 43 (C): CB 26.377 26.377 30.905 -4.528 RESID 43 (C): H 8.436 8.436 8.582 -0.146 RESID 44 (V): N 126.787 126.787 126.177 0.610 RESID 44 (V): HA 4.576 4.576 4.372 0.204 RESID 44 (V): C 173.371 173.371 173.574 -0.203 RESID 44 (V): CA 60.151 60.151 61.092 -0.941 RESID 44 (V): CB 36.424 36.424 35.686 0.738 RESID 44 (V): H 8.737 8.737 8.786 -0.049 RESID 45 (V): N 125.522 125.522 128.096 -2.574 RESID 45 (V): HA 3.711 3.711 4.006 -0.295 RESID 45 (V): C 176.674 176.674 174.593 2.081 RESID 45 (V): CA 62.509 62.509 62.128 0.381 RESID 45 (V): CB 33.175 33.175 33.141 0.034 RESID 45 (V): H 8.269 8.269 8.510 -0.241 RESID 46 (M): N 126.833 126.833 129.080 -2.247 RESID 46 (M): HA 4.441 4.441 4.330 0.111 RESID 46 (M): C 175.413 175.413 174.868 0.545 RESID 46 (M): CA 54.852 54.852 54.542 0.310 RESID 46 (M): CB 30.454 30.454 29.727 0.727 RESID 46 (M): H 8.445 8.445 8.198 0.247 RESID 47 (R): N 120.697 120.697 123.087 -2.390 RESID 47 (R): HA 4.838 4.838 4.845 -0.007 RESID 47 (R): CA 54.308 54.308 54.153 0.155 RESID 47 (R): CB 34.048 34.048 32.842 1.206 RESID 47 (R): H 8.308 8.308 7.864 0.444 RESID 48 (D): N 125.146 125.146 121.810 3.336 RESID 48 (D): HA 4.686 4.686 4.890 -0.204 RESID 48 (D): C 176.046 176.046 175.973 0.073 RESID 48 (D): CA 52.106 52.106 51.515 0.591 RESID 48 (D): CB 42.878 42.878 41.947 0.931 RESID 48 (D): H 8.577 8.577 8.375 0.202 RESID 49 (P): HA 4.310 4.310 4.332 -0.022 RESID 49 (P): C 177.166 177.166 177.861 -0.695 RESID 49 (P): CA 64.584 64.584 64.854 -0.270 RESID 49 (P): CB 32.136 32.136 31.998 0.138 RESID 50 (N): N 115.474 115.474 117.204 -1.730 RESID 50 (N): HA 4.723 4.723 4.644 0.079 RESID 50 (N): C 176.642 176.642 176.933 -0.291 RESID 50 (N): CA 55.444 55.444 56.017 -0.573 RESID 50 (N): CB 39.455 39.455 39.097 0.358 RESID 50 (N): H 8.560 8.560 8.067 0.493 RESID 51 (T): N 108.788 108.788 113.801 -5.013 RESID 51 (T): HA 4.264 4.264 4.419 -0.155 RESID 51 (T): C 176.018 176.018 174.410 1.608 RESID 51 (T): CA 62.063 62.063 62.370 -0.307 RESID 51 (T): CB 70.768 70.768 69.629 1.139 RESID 51 (T): H 8.277 8.277 8.823 -0.546 RESID 52 (K): N 114.615 114.615 116.964 -2.349 RESID 52 (K): HA 3.917 3.917 4.029 -0.112 RESID 52 (K): C 175.376 175.376 175.054 0.322 RESID 52 (K): CA 57.902 57.902 57.005 0.897 RESID 52 (K): CB 29.293 29.293 29.607 -0.314 RESID 52 (K): H 8.091 8.091 8.116 -0.025 RESID 53 (R): N 120.395 120.395 115.953 4.442 RESID 53 (R): HA 4.169 4.169 4.429 -0.260 RESID 53 (R): C 176.619 176.619 175.593 1.026 RESID 53 (R): CA 56.233 56.233 53.076 3.157 RESID 53 (R): CB 31.045 31.045 31.801 -0.756 RESID 53 (R): H 7.847 7.847 7.424 0.423 RESID 54 (S): N 116.987 116.987 116.056 0.931 RESID 54 (S): HA 4.186 4.186 4.204 -0.018 RESID 54 (S): C 175.755 175.755 175.288 0.467 RESID 54 (S): CA 58.559 58.559 58.412 0.147 RESID 54 (S): CB 63.922 63.922 63.373 0.549 RESID 54 (S): H 8.810 8.810 8.610 0.200 RESID 55 (R): N 123.427 123.427 126.876 -3.449 RESID 55 (R): HA 4.403 4.403 4.387 0.016 RESID 55 (R): C 177.962 177.962 177.089 0.873 RESID 55 (R): CA 56.096 56.096 56.186 -0.090 RESID 55 (R): CB 31.294 31.294 30.588 0.706 RESID 55 (R): H 8.976 8.976 8.516 0.460 RESID 56 (G): N 107.308 107.308 108.307 -0.999 RESID 56 (G): C 171.856 171.856 173.741 -1.885 RESID 56 (G): CA 45.669 45.669 45.352 0.317 RESID 56 (G): H 9.375 9.375 7.905 1.470 RESID 57 (F): N 112.537 112.537 115.137 -2.600 RESID 57 (F): HA 5.201 5.201 5.413 -0.212 RESID 57 (F): C 172.646 172.646 173.073 -0.427 RESID 57 (F): CA 54.918 54.918 55.438 -0.520 RESID 57 (F): CB 41.743 41.743 40.857 0.886 RESID 57 (F): H 7.044 7.044 7.092 -0.048 RESID 58 (G): N 106.816 106.816 106.373 0.443 RESID 58 (G): C 169.931 169.931 171.173 -1.242 RESID 58 (G): CA 45.304 45.304 44.463 0.841 RESID 58 (G): H 8.345 8.345 8.433 -0.088 RESID 59 (F): N 115.179 115.179 115.522 -0.343 RESID 59 (F): HA 5.645 5.645 5.562 0.083 RESID 59 (F): C 174.929 174.929 174.242 0.687 RESID 59 (F): CA 56.541 56.541 56.351 0.190 RESID 59 (F): CB 43.984 43.984 43.866 0.118 RESID 59 (F): H 8.903 8.903 8.610 0.293 RESID 60 (V): N 115.310 115.310 116.932 -1.622 RESID 60 (V): HA 4.540 4.540 4.780 -0.240 RESID 60 (V): C 173.246 173.246 175.130 -1.884 RESID 60 (V): CA 59.421 59.421 60.681 -1.260 RESID 60 (V): CB 34.678 34.678 33.303 1.375 RESID 60 (V): H 8.569 8.569 8.865 -0.296 RESID 61 (T): N 120.158 120.158 123.810 -3.652 RESID 61 (T): HA 5.068 5.068 4.916 0.152 RESID 61 (T): C 173.985 173.985 174.063 -0.078 RESID 61 (T): CA 61.033 61.033 62.069 -1.036 RESID 61 (T): CB 70.114 70.114 69.972 0.142 RESID 61 (T): H 8.180 8.180 8.913 -0.733 RESID 62 (Y): N 125.280 125.280 126.419 -1.139 RESID 62 (Y): HA 5.357 5.357 4.841 0.516 RESID 62 (Y): C 176.696 176.696 176.839 -0.143 RESID 62 (Y): CA 58.297 58.297 58.858 -0.561 RESID 62 (Y): CB 42.217 42.217 40.215 2.002 RESID 62 (Y): H 8.407 8.407 9.197 -0.789 RESID 63 (A): N 121.648 121.648 123.401 -1.753 RESID 63 (A): HA 4.052 4.052 4.464 -0.412 RESID 63 (A): C 178.252 178.252 177.349 0.903 RESID 63 (A): CA 55.269 55.269 54.185 1.084 RESID 63 (A): CB 19.068 19.068 19.629 -0.561 RESID 63 (A): H 8.749 8.749 9.004 -0.255 RESID 64 (T): N 105.238 105.238 113.147 -7.909 RESID 64 (T): HA 4.902 4.902 4.648 0.254 RESID 64 (T): C 174.667 174.667 174.565 0.102 RESID 64 (T): CA 59.184 59.184 61.214 -2.030 RESID 64 (T): CB 73.193 73.193 71.558 1.635 RESID 64 (T): H 7.992 7.992 8.219 -0.227 RESID 65 (V): N 120.939 120.939 123.442 -2.503 RESID 65 (V): HA 3.670 3.670 3.802 -0.132 RESID 65 (V): C 177.446 177.446 176.715 0.731 RESID 65 (V): CA 65.535 65.535 64.842 0.693 RESID 65 (V): CB 31.538 31.538 31.896 -0.358 RESID 65 (V): H 8.968 8.968 8.985 -0.017 RESID 66 (E): N 120.818 120.818 119.053 1.765 RESID 66 (E): HA 4.045 4.045 4.027 0.018 RESID 66 (E): C 180.056 180.056 178.864 1.192 RESID 66 (E): CA 60.430 60.430 59.994 0.436 RESID 66 (E): CB 28.909 28.909 28.529 0.381 RESID 66 (E): H 8.686 8.686 8.711 -0.025 RESID 67 (E): N 120.729 120.729 119.163 1.566 RESID 67 (E): HA 3.853 3.853 4.050 -0.197 RESID 67 (E): C 177.040 177.040 178.507 -1.467 RESID 67 (E): CA 59.391 59.391 58.881 0.510 RESID 67 (E): CB 29.590 29.590 29.326 0.264 RESID 67 (E): H 7.487 7.487 7.572 -0.085 RESID 68 (V): N 118.408 118.408 119.541 -1.133 RESID 68 (V): HA 3.165 3.165 3.147 0.018 RESID 68 (V): C 178.293 178.293 177.347 0.946 RESID 68 (V): CA 66.391 66.391 66.210 0.180 RESID 68 (V): CB 31.092 31.092 31.040 0.052 RESID 68 (V): H 6.882 6.882 7.110 -0.228 RESID 69 (D): N 119.356 119.356 120.282 -0.926 RESID 69 (D): HA 4.128 4.128 4.225 -0.097 RESID 69 (D): C 178.765 178.765 178.328 0.437 RESID 69 (D): CA 57.394 57.394 57.747 -0.353 RESID 69 (D): CB 39.879 39.879 40.923 -1.044 RESID 69 (D): H 8.109 8.109 7.877 0.232 RESID 70 (A): N 123.031 123.031 121.174 1.857 RESID 70 (A): HA 4.070 4.070 4.083 -0.013 RESID 70 (A): C 180.518 180.518 179.428 1.090 RESID 70 (A): CA 55.209 55.209 54.904 0.305 RESID 70 (A): CB 18.104 18.104 18.354 -0.250 RESID 70 (A): H 7.736 7.736 8.209 -0.473 RESID 71 (A): N 121.446 121.446 120.814 0.632 RESID 71 (A): HA 3.034 3.034 3.842 -0.808 RESID 71 (A): C 182.248 182.248 179.514 2.734 RESID 71 (A): CA 55.251 55.251 54.617 0.634 RESID 71 (A): CB 17.976 17.976 18.431 -0.455 RESID 71 (A): H 8.101 8.101 7.372 0.729 RESID 72 (M): N 118.027 118.027 116.948 1.079 RESID 72 (M): HA 4.430 4.430 4.203 0.227 RESID 72 (M): C 179.409 179.409 177.927 1.482 RESID 72 (M): CA 56.379 56.379 58.312 -1.933 RESID 72 (M): CB 30.498 30.498 32.140 -1.642 RESID 72 (M): H 8.681 8.681 8.324 0.357 RESID 73 (N): N 119.415 119.415 117.008 2.407 RESID 73 (N): HA 4.627 4.627 4.628 -0.001 RESID 73 (N): C 175.014 175.014 176.657 -1.643 RESID 73 (N): CA 54.323 54.323 54.793 -0.470 RESID 73 (N): CB 38.468 38.468 38.002 0.466 RESID 73 (N): H 8.096 8.096 8.102 -0.006 RESID 74 (A): N 122.253 122.253 121.653 0.600 RESID 74 (A): HA 4.299 4.299 4.173 0.126 RESID 74 (A): C 175.305 175.305 177.064 -1.759 RESID 74 (A): CA 51.273 51.273 51.731 -0.459 RESID 74 (A): CB 18.922 18.922 18.624 0.298 RESID 74 (A): H 6.966 6.966 7.385 -0.419 RESID 75 (R): N 116.833 116.833 120.122 -3.289 RESID 75 (R): HA 3.608 3.608 4.197 -0.589 RESID 75 (R): CA 55.086 55.086 54.959 0.127 RESID 75 (R): CB 30.199 30.199 29.856 0.343 RESID 75 (R): H 6.749 6.749 7.144 -0.395 RESID 76 (P): HA 4.434 4.434 4.579 -0.145 RESID 76 (P): C 175.590 175.590 175.558 0.032 RESID 76 (P): CA 61.614 61.614 62.761 -1.147 RESID 76 (P): CB 34.982 34.982 33.471 1.511 RESID 77 (H): N 122.039 122.039 118.007 4.032 RESID 77 (H): HA 4.559 4.559 4.900 -0.341 RESID 77 (H): C 173.137 173.137 174.316 -1.179 RESID 77 (H): CA 56.231 56.231 55.632 0.599 RESID 77 (H): CB 32.909 32.909 34.068 -1.159 RESID 77 (H): H 9.384 9.384 8.382 1.002 RESID 78 (K): N 125.607 125.607 123.334 2.273 RESID 78 (K): HA 4.939 4.939 5.149 -0.210 RESID 78 (K): C 174.858 174.858 174.707 0.151 RESID 78 (K): CA 54.755 54.755 55.580 -0.825 RESID 78 (K): CB 33.475 33.475 34.148 -0.673 RESID 78 (K): H 8.485 8.485 8.649 -0.164 RESID 79 (V): N 124.596 124.596 126.262 -1.666 RESID 79 (V): HA 3.955 3.955 3.655 0.300 RESID 79 (V): C 176.295 176.295 175.643 0.652 RESID 79 (V): CA 60.737 60.737 61.074 -0.337 RESID 79 (V): CB 33.249 33.249 33.165 0.084 RESID 79 (V): H 8.581 8.581 8.310 0.271 RESID 80 (D): N 128.668 128.668 126.414 2.254 RESID 80 (D): HA 4.228 4.228 4.285 -0.057 RESID 80 (D): C 175.744 175.744 176.338 -0.594 RESID 80 (D): CA 55.882 55.882 55.191 0.691 RESID 80 (D): CB 39.692 39.692 39.375 0.317 RESID 80 (D): H 9.553 9.553 9.180 0.373 RESID 81 (G): N 101.527 101.527 103.375 -1.848 RESID 81 (G): C 173.560 173.560 173.505 0.055 RESID 81 (G): CA 45.445 45.445 45.466 -0.021 RESID 81 (G): H 8.488 8.488 8.547 -0.059 RESID 82 (R): N 120.493 120.493 120.032 0.461 RESID 82 (R): HA 4.640 4.640 4.654 -0.014 RESID 82 (R): C 174.512 174.512 174.737 -0.225 RESID 82 (R): CA 53.161 53.161 54.535 -1.374 RESID 82 (R): CB 32.507 32.507 33.095 -0.588 RESID 82 (R): H 7.555 7.555 7.455 0.100 RESID 83 (V): N 124.855 124.855 126.862 -2.007 RESID 83 (V): HA 4.501 4.501 4.406 0.095 RESID 83 (V): C 176.701 176.701 175.719 0.982 RESID 83 (V): CA 63.290 63.290 63.070 0.220 RESID 83 (V): CB 30.867 30.867 31.642 -0.775 RESID 83 (V): H 8.633 8.633 8.636 -0.003 RESID 84 (V): N 122.944 122.944 122.935 0.009 RESID 84 (V): HA 4.667 4.667 4.959 -0.292 RESID 84 (V): C 174.969 174.969 174.802 0.167 RESID 84 (V): CA 59.499 59.499 59.437 0.062 RESID 84 (V): CB 32.761 32.761 34.784 -2.023 RESID 84 (V): H 8.391 8.391 8.424 -0.033 RESID 85 (E): N 120.907 120.907 123.339 -2.432 RESID 85 (E): HA 5.087 5.087 4.966 0.121 RESID 85 (E): CA 52.949 52.949 52.424 0.525 RESID 85 (E): CB 31.367 31.367 30.725 0.642 RESID 85 (E): H 8.681 8.681 8.991 -0.310 RESID 86 (P): HA 5.383 5.383 5.396 -0.013 RESID 86 (P): C 175.908 175.908 176.130 -0.222 RESID 86 (P): CA 61.444 61.444 62.165 -0.721 RESID 86 (P): CB 32.657 32.657 33.026 -0.369 RESID 87 (K): N 121.252 121.252 118.940 2.312 RESID 87 (K): HA 4.688 4.688 4.965 -0.277 RESID 87 (K): C 175.676 175.676 176.187 -0.511 RESID 87 (K): CA 55.101 55.101 53.595 1.506 RESID 87 (K): CB 36.608 36.608 36.704 -0.096 RESID 87 (K): H 9.397 9.397 8.730 0.667 RESID 88 (R): N 123.272 123.272 122.100 1.172 RESID 88 (R): HA 4.375 4.375 4.485 -0.110 RESID 88 (R): C 177.011 177.011 176.475 0.536 RESID 88 (R): CA 57.209 57.209 55.822 1.387 RESID 88 (R): CB 30.452 30.452 30.778 -0.326 RESID 88 (R): H 8.940 8.940 8.948 -0.009 RESID 89 (A): N 126.260 126.260 131.268 -5.008 RESID 89 (A): HA 4.259 4.259 4.378 -0.119 RESID 89 (A): C 177.452 177.452 177.039 0.413 RESID 89 (A): CA 53.712 53.712 52.712 1.000 RESID 89 (A): CB 18.824 18.824 18.569 0.255 RESID 89 (A): H 8.424 8.424 8.476 -0.052 RESID 90 (V): N 115.835 115.835 123.753 -7.918 RESID 90 (V): HA 4.182 4.182 3.904 0.278 RESID 90 (V): C 175.397 175.397 176.790 -1.393 RESID 90 (V): CA 61.516 61.516 63.090 -1.573 RESID 90 (V): CB 33.448 33.448 31.644 1.804 RESID 90 (V): H 7.892 7.892 7.479 0.413 RESID 91 (S): N 119.224 119.224 120.577 -1.353 RESID 91 (S): HA 4.420 4.420 4.356 0.064 RESID 91 (S): CA 57.888 57.888 59.907 -2.019 RESID 91 (S): CB 63.788 63.788 63.842 -0.054 RESID 91 (S): H 8.327 8.327 8.537 -0.210 RESID 92 (R): HA 4.231 4.231 4.060 0.171 RESID 92 (R): C 176.651 176.651 177.661 -1.010 RESID 92 (R): CA 56.671 56.671 58.521 -1.850 RESID 92 (R): CB 30.776 30.776 29.761 1.016 RESID 92 (R): H 8.425 8.425 8.754 -0.329 RESID 93 (E): N 121.483 121.483 116.176 5.307 RESID 93 (E): HA 4.181 4.181 4.255 -0.074 RESID 93 (E): C 176.605 176.605 177.267 -0.662 RESID 93 (E): CA 57.185 57.185 58.153 -0.968 RESID 93 (E): CB 30.015 30.015 29.212 0.803 RESID 93 (E): H 8.503 8.503 8.234 0.269 RESID 94 (D): N 121.305 121.305 119.692 1.613 RESID 94 (D): HA 4.540 4.540 4.631 -0.091 RESID 94 (D): C 176.744 176.744 177.864 -1.120 RESID 94 (D): CA 54.678 54.678 56.282 -1.604 RESID 94 (D): CB 41.183 41.183 41.343 -0.160 RESID 94 (D): H 8.229 8.229 7.728 0.501 RESID 95 (S): N 115.787 115.787 114.340 1.447 RESID 95 (S): HA 4.286 4.286 4.294 -0.008 RESID 95 (S): C 174.602 174.602 174.489 0.113 RESID 95 (S): CA 58.957 58.957 60.215 -1.258 RESID 95 (S): CB 64.524 64.524 63.268 1.256 RESID 95 (S): H 8.109 8.109 8.055 0.054 RESID 96 (Q): N 120.796 120.796 119.002 1.794 RESID 96 (Q): HA 4.297 4.297 4.190 0.107 RESID 96 (Q): C 175.742 175.742 175.818 -0.076 RESID 96 (Q): CA 55.721 55.721 56.846 -1.125 RESID 96 (Q): CB 29.313 29.313 29.095 0.218 RESID 96 (Q): H 8.161 8.161 7.446 0.715 RESID 97 (R): N 122.462 122.462 119.734 2.728 RESID 97 (R): HA 4.552 4.552 4.804 -0.252 RESID 97 (R): CA 54.096 54.096 52.089 2.007 RESID 97 (R): CB 30.115 30.115 29.450 0.665 RESID 97 (R): H 8.029 8.029 7.586 0.443 RESID 98 (P): HA 4.362 4.362 4.417 -0.055 RESID 98 (P): C 177.715 177.715 177.823 -0.108 RESID 98 (P): CA 63.592 63.592 63.360 0.232 RESID 98 (P): CB 31.955 31.955 31.972 -0.017 RESID 99 (G): N 109.572 109.572 111.538 -1.966 RESID 99 (G): C 174.356 174.356 175.207 -0.851 RESID 99 (G): CA 45.395 45.395 44.854 0.541 RESID 99 (G): H 8.516 8.516 8.585 -0.069 RESID 100 (A): N 123.418 123.418 123.804 -0.386 RESID 100 (A): HA 4.141 4.141 4.048 0.093 RESID 100 (A): CA 53.160 53.160 53.927 -0.767 RESID 100 (A): CB 19.185 19.185 19.086 0.099 RESID 100 (A): H 8.015 8.015 7.483 0.532 RESID 101 (H): HA 4.502 4.502 4.544 -0.042 RESID 101 (H): C 175.102 175.102 174.386 0.716 RESID 101 (H): CA 56.309 56.309 55.423 0.886 RESID 101 (H): CB 30.450 30.450 28.245 2.205 RESID 102 (L): N 122.495 122.495 118.283 4.212 RESID 102 (L): HA 4.263 4.263 4.498 -0.235 RESID 102 (L): C 177.020 177.020 176.705 0.315 RESID 102 (L): CA 54.934 54.934 53.103 1.831 RESID 102 (L): CB 42.414 42.414 44.258 -1.844 RESID 102 (L): H 7.774 7.774 7.084 0.690 RESID 103 (T): N 115.720 115.720 118.247 -2.527 RESID 103 (T): HA 4.220 4.220 4.026 0.194 RESID 103 (T): C 174.185 174.185 173.836 0.349 RESID 103 (T): CA 60.917 60.917 62.945 -2.028 RESID 103 (T): CB 69.340 69.340 67.087 2.253 RESID 103 (T): H 8.001 8.001 8.514 -0.513 RESID 104 (V): N 122.004 122.004 125.762 -3.758 RESID 104 (V): HA 4.330 4.330 4.328 0.002 RESID 104 (V): C 175.294 175.294 175.587 -0.293 RESID 104 (V): CA 61.877 61.877 61.463 0.414 RESID 104 (V): CB 34.220 34.220 32.445 1.775 RESID 104 (V): H 8.191 8.191 8.021 0.170 RESID 105 (K): N 121.406 121.406 125.502 -4.096 RESID 105 (K): HA 4.498 4.498 4.561 -0.063 RESID 105 (K): C 173.482 173.482 175.189 -1.707 RESID 105 (K): CA 56.433 56.433 55.731 0.702 RESID 105 (K): CB 33.245 33.245 33.115 0.130 RESID 105 (K): H 8.672 8.672 8.841 -0.169 RESID 106 (K): N 121.756 121.756 119.760 1.996 RESID 106 (K): HA 5.623 5.623 5.467 0.156 RESID 106 (K): C 175.153 175.153 175.554 -0.401 RESID 106 (K): CA 54.537 54.537 54.914 -0.377 RESID 106 (K): CB 37.407 37.407 35.587 1.819 RESID 106 (K): H 7.134 7.134 7.490 -0.356 RESID 107 (I): N 115.982 115.982 118.552 -2.570 RESID 107 (I): HA 5.110 5.110 5.124 -0.014 RESID 107 (I): C 174.525 174.525 173.997 0.528 RESID 107 (I): CA 59.009 59.009 59.177 -0.168 RESID 107 (I): CB 40.552 40.552 41.612 -1.060 RESID 107 (I): H 8.948 8.948 8.750 0.198 RESID 108 (F): N 124.182 124.182 124.080 0.102 RESID 108 (F): HA 4.696 4.696 4.725 -0.029 RESID 108 (F): C 173.422 173.422 173.477 -0.055 RESID 108 (F): CA 56.567 56.567 56.003 0.564 RESID 108 (F): CB 41.596 41.596 41.765 -0.169 RESID 108 (F): H 9.103 9.103 9.019 0.084 RESID 109 (V): N 126.956 126.956 126.193 0.763 RESID 109 (V): HA 4.497 4.497 4.779 -0.282 RESID 109 (V): C 174.097 174.097 174.002 0.095 RESID 109 (V): CA 60.493 60.493 60.239 0.254 RESID 109 (V): CB 33.266 33.266 33.175 0.091 RESID 109 (V): H 8.338 8.338 8.163 0.175 RESID 110 (G): N 113.617 113.617 113.061 0.556 RESID 110 (G): C 174.325 174.325 173.166 1.159 RESID 110 (G): CA 44.011 44.011 43.417 0.594 RESID 110 (G): H 9.173 9.173 8.635 0.538 RESID 111 (G): N 106.411 106.411 108.451 -2.040 RESID 111 (G): CA 46.359 46.359 44.953 1.406 RESID 111 (G): H 8.221 8.221 8.083 0.138 RESID 116 (T): HA 4.322 4.322 4.666 -0.344 RESID 116 (T): C 173.380 173.380 173.730 -0.350 RESID 116 (T): CA 63.000 63.000 61.873 1.127 RESID 117 (E): N 130.298 130.298 124.811 5.487 RESID 117 (E): HA 4.632 4.632 4.664 -0.032 RESID 117 (E): C 177.632 177.632 176.621 1.011 RESID 117 (E): CA 53.853 53.853 54.343 -0.490 RESID 117 (E): CB 32.977 32.977 31.956 1.021 RESID 117 (E): H 11.190 11.190 9.120 2.070 RESID 118 (E): N 122.126 122.126 123.041 -0.915 RESID 118 (E): HA 3.627 3.627 3.933 -0.306 RESID 118 (E): C 179.294 179.294 177.658 1.636 RESID 118 (E): CA 61.689 61.689 61.028 0.661 RESID 118 (E): CB 29.075 29.075 29.761 -0.686 RESID 118 (E): H 9.339 9.339 8.911 0.428 RESID 119 (H): N 113.514 113.514 118.345 -4.831 RESID 119 (H): HA 4.265 4.265 4.211 0.054 RESID 119 (H): C 176.566 176.566 177.885 -1.319 RESID 119 (H): CA 58.917 58.917 59.779 -0.862 RESID 119 (H): CB 28.187 28.187 29.480 -1.293 RESID 119 (H): H 8.240 8.240 8.641 -0.401 RESID 120 (H): N 118.629 118.629 117.385 1.244 RESID 120 (H): HA 4.332 4.332 4.166 0.166 RESID 120 (H): C 179.713 179.713 177.480 2.233 RESID 120 (H): CA 60.310 60.310 59.412 0.898 RESID 120 (H): CB 32.233 32.233 29.997 2.236 RESID 120 (H): H 6.474 6.474 7.414 -0.940 RESID 121 (L): N 117.249 117.249 115.543 1.706 RESID 121 (L): HA 4.179 4.179 4.402 -0.223 RESID 121 (L): C 178.020 178.020 178.370 -0.350 RESID 121 (L): CA 57.924 57.924 57.775 0.149 RESID 121 (L): CB 42.577 42.577 41.161 1.416 RESID 121 (L): H 7.132 7.132 7.613 -0.481 RESID 122 (R): N 121.766 121.766 121.555 0.211 RESID 122 (R): HA 3.741 3.741 4.025 -0.284 RESID 122 (R): C 177.023 177.023 177.990 -0.967 RESID 122 (R): CA 60.508 60.508 59.936 0.572 RESID 122 (R): CB 30.256 30.256 29.819 0.437 RESID 122 (R): H 8.759 8.759 8.872 -0.113 RESID 123 (D): N 116.299 116.299 117.554 -1.255 RESID 123 (D): HA 4.294 4.294 4.360 -0.066 RESID 123 (D): C 178.057 178.057 177.866 0.191 RESID 123 (D): CA 57.076 57.076 56.794 0.282 RESID 123 (D): CB 40.572 40.572 40.542 0.030 RESID 123 (D): H 8.423 8.423 7.960 0.463 RESID 124 (Y): N 115.172 115.172 119.536 -4.364 RESID 124 (Y): HA 4.338 4.338 4.220 0.118 RESID 124 (Y): C 177.688 177.688 177.654 0.034 RESID 124 (Y): CA 61.660 61.660 61.151 0.509 RESID 124 (Y): CB 39.847 39.847 38.951 0.896 RESID 124 (Y): H 7.212 7.212 7.368 -0.156 RESID 125 (F): N 113.932 113.932 117.739 -3.807 RESID 125 (F): HA 4.515 4.515 4.221 0.294 RESID 125 (F): C 178.209 178.209 177.951 0.258 RESID 125 (F): CA 63.404 63.404 61.322 2.082 RESID 125 (F): CB 38.614 38.614 38.487 0.127 RESID 125 (F): H 8.802 8.802 8.859 -0.057 RESID 126 (E): N 120.515 120.515 118.640 1.875 RESID 126 (E): HA 4.884 4.884 4.378 0.506 RESID 126 (E): C 177.936 177.936 177.555 0.381 RESID 126 (E): CA 58.560 58.560 58.675 -0.115 RESID 126 (E): CB 28.516 28.516 29.209 -0.693 RESID 126 (E): H 8.869 8.869 8.260 0.609 RESID 127 (Q): N 115.855 115.855 116.098 -0.243 RESID 127 (Q): HA 4.055 4.055 4.001 0.054 RESID 127 (Q): C 176.656 176.656 178.210 -1.554 RESID 127 (Q): CA 57.566 57.566 57.759 -0.193 RESID 127 (Q): CB 29.047 29.047 28.737 0.310 RESID 127 (Q): H 7.105 7.105 7.628 -0.523 RESID 128 (Y): N 116.626 116.626 117.374 -0.748 RESID 128 (Y): HA 4.328 4.328 4.322 0.006 RESID 128 (Y): C 175.596 175.596 175.866 -0.270 RESID 128 (Y): CA 59.492 59.492 59.477 0.015 RESID 128 (Y): CB 39.539 39.539 39.659 -0.120 RESID 128 (Y): H 7.950 7.950 7.730 0.220 RESID 129 (G): N 107.386 107.386 103.310 4.076 RESID 129 (G): C 170.407 170.407 172.111 -1.704 RESID 129 (G): CA 44.819 44.819 45.096 -0.277 RESID 129 (G): H 7.492 7.492 7.665 -0.173 RESID 130 (K): N 117.786 117.786 121.881 -4.095 RESID 130 (K): HA 4.315 4.315 4.867 -0.552 RESID 130 (K): C 177.097 177.097 175.980 1.117 RESID 130 (K): CA 56.938 56.938 56.253 0.685 RESID 130 (K): CB 33.199 33.199 33.393 -0.194 RESID 130 (K): H 8.135 8.135 8.629 -0.494 RESID 131 (I): N 127.829 127.829 128.145 -0.316 RESID 131 (I): HA 3.681 3.681 3.815 -0.134 RESID 131 (I): C 175.841 175.841 175.192 0.649 RESID 131 (I): CA 61.625 61.625 61.344 0.281 RESID 131 (I): CB 40.441 40.441 38.651 1.790 RESID 131 (I): H 8.917 8.917 8.936 -0.019 RESID 132 (E): N 128.437 128.437 125.853 2.584 RESID 132 (E): HA 4.320 4.320 4.346 -0.026 RESID 132 (E): C 176.192 176.192 176.544 -0.352 RESID 132 (E): CA 57.816 57.816 57.971 -0.155 RESID 132 (E): CB 31.670 31.670 31.153 0.517 RESID 132 (E): H 9.136 9.136 8.394 0.742 RESID 133 (V): N 115.096 115.096 116.791 -1.695 RESID 133 (V): HA 4.316 4.316 4.270 0.046 RESID 133 (V): C 172.860 172.860 173.556 -0.696 RESID 133 (V): CA 61.258 61.258 61.169 0.089 RESID 133 (V): CB 35.526 35.526 35.841 -0.315 RESID 133 (V): H 7.272 7.272 7.363 -0.091 RESID 134 (I): N 126.870 126.870 125.278 1.592 RESID 134 (I): HA 4.464 4.464 4.370 0.094 RESID 134 (I): C 174.004 174.004 175.109 -1.105 RESID 134 (I): CA 60.904 60.904 60.254 0.650 RESID 134 (I): CB 40.408 40.408 39.772 0.637 RESID 134 (I): H 8.566 8.566 8.469 0.097 RESID 135 (E): N 128.037 128.037 127.830 0.207 RESID 135 (E): HA 4.642 4.642 4.685 -0.043 RESID 135 (E): C 174.883 174.883 175.069 -0.186 RESID 135 (E): CA 54.640 54.640 55.315 -0.675 RESID 135 (E): CB 33.259 33.259 31.627 1.632 RESID 135 (E): H 9.019 9.019 8.723 0.296 RESID 136 (I): N 126.668 126.668 124.425 2.243 RESID 136 (I): HA 3.898 3.898 4.325 -0.427 RESID 136 (I): C 176.157 176.157 174.722 1.435 RESID 136 (I): CA 61.336 61.336 59.475 1.861 RESID 136 (I): CB 37.397 37.397 38.672 -1.275 RESID 136 (I): H 8.967 8.967 8.646 0.321 RESID 137 (M): N 126.115 126.115 127.233 -1.118 RESID 137 (M): HA 4.679 4.679 4.704 -0.025 RESID 137 (M): C 176.723 176.723 175.569 1.154 RESID 137 (M): CA 55.163 55.163 53.219 1.944 RESID 137 (M): CB 30.841 30.841 31.704 -0.863 RESID 137 (M): H 7.656 7.656 8.119 -0.463 RESID 138 (T): N 116.735 116.735 114.306 2.429 RESID 138 (T): HA 4.746 4.746 4.532 0.214 RESID 138 (T): C 173.642 173.642 174.034 -0.392 RESID 138 (T): CA 60.385 60.385 60.499 -0.115 RESID 138 (T): CB 72.028 72.028 70.266 1.762 RESID 138 (T): H 8.551 8.551 8.435 0.116 RESID 139 (D): N 123.899 123.899 121.505 2.394 RESID 139 (D): HA 4.677 4.677 4.791 -0.114 RESID 139 (D): CA 53.728 53.728 53.537 0.191 RESID 139 (D): CB 42.270 42.270 43.028 -0.758 RESID 139 (D): H 8.818 8.818 8.611 0.207 RESID 140 (R): HA 4.037 4.037 4.287 -0.250 RESID 140 (R): C 177.886 177.886 176.937 0.949 RESID 140 (R): CB 29.886 29.886 29.859 0.027 RESID 141 (G): N 107.951 107.951 108.668 -0.717 RESID 141 (G): C 174.861 174.861 175.822 -0.961 RESID 141 (G): CA 46.490 46.490 45.762 0.728 RESID 141 (G): H 8.635 8.635 8.535 0.100 RESID 142 (S): N 114.044 114.044 116.701 -2.657 RESID 142 (S): HA 4.533 4.533 4.504 0.029 RESID 142 (S): C 176.080 176.080 175.628 0.452 RESID 142 (S): CA 58.429 58.429 58.755 -0.326 RESID 142 (S): CB 65.439 65.439 64.037 1.402 RESID 142 (S): H 8.034 8.034 8.926 -0.892 RESID 143 (G): N 112.348 112.348 108.556 3.792 RESID 143 (G): C 173.949 173.949 173.734 0.215 RESID 143 (G): CA 45.703 45.703 45.757 -0.054 RESID 143 (G): H 8.363 8.363 7.848 0.515 RESID 144 (K): N 119.966 119.966 118.963 1.003 RESID 144 (K): HA 4.273 4.273 4.487 -0.214 RESID 144 (K): C 176.969 176.969 175.422 1.547 RESID 144 (K): CA 56.145 56.145 53.830 2.315 RESID 144 (K): CB 33.378 33.378 34.078 -0.700 RESID 144 (K): H 7.786 7.786 7.546 0.240 RESID 145 (K): N 123.668 123.668 121.129 2.539 RESID 145 (K): HA 4.187 4.187 4.421 -0.234 RESID 145 (K): C 177.498 177.498 175.085 2.413 RESID 145 (K): CA 57.392 57.392 56.202 1.190 RESID 145 (K): CB 32.577 32.577 32.159 0.418 RESID 145 (K): H 8.968 8.968 9.001 -0.033 RESID 146 (R): N 119.700 119.700 123.563 -3.863 RESID 146 (R): HA 4.294 4.294 4.469 -0.175 RESID 146 (R): CA 56.365 56.365 55.634 0.731 RESID 146 (R): CB 30.786 30.786 33.772 -2.986 RESID 146 (R): H 8.095 8.095 7.824 0.271 RESID 147 (G): N 110.572 110.572 113.849 -3.277 RESID 147 (G): C 173.384 173.384 172.566 0.818 RESID 147 (G): CA 45.440 45.440 45.675 -0.235 RESID 147 (G): H 8.401 8.401 8.673 -0.272 RESID 148 (F): N 114.199 114.199 116.273 -2.074 RESID 148 (F): HA 5.194 5.194 5.228 -0.034 RESID 148 (F): C 172.409 172.409 172.661 -0.252 RESID 148 (F): CA 55.282 55.282 55.557 -0.275 RESID 148 (F): CB 41.869 41.869 40.342 1.527 RESID 148 (F): H 7.255 7.255 7.120 0.135 RESID 149 (A): N 121.427 121.427 120.014 1.413 RESID 149 (A): HA 4.966 4.966 5.011 -0.045 RESID 149 (A): C 174.084 174.084 174.416 -0.332 RESID 149 (A): CA 49.755 49.755 50.851 -1.096 RESID 149 (A): CB 25.094 25.094 22.524 2.570 RESID 149 (A): H 8.786 8.786 8.682 0.104 RESID 150 (F): N 114.425 114.425 116.108 -1.683 RESID 150 (F): HA 5.874 5.874 5.429 0.445 RESID 150 (F): C 176.196 176.196 174.363 1.833 RESID 150 (F): CA 56.070 56.070 57.179 -1.109 RESID 150 (F): CB 43.251 43.251 44.426 -1.175 RESID 150 (F): H 8.689 8.689 8.888 -0.199 RESID 151 (V): N 122.489 122.489 121.635 0.854 RESID 151 (V): HA 4.375 4.375 4.363 0.012 RESID 151 (V): C 173.932 173.932 174.629 -0.697 RESID 151 (V): CA 61.454 61.454 61.285 0.168 RESID 151 (V): CB 33.869 33.869 35.014 -1.145 RESID 151 (V): H 8.559 8.559 8.910 -0.351 RESID 152 (T): N 123.112 123.112 123.087 0.025 RESID 152 (T): HA 4.995 4.995 4.990 0.005 RESID 152 (T): C 174.047 174.047 173.877 0.170 RESID 152 (T): CA 61.931 61.931 62.626 -0.695 RESID 152 (T): CB 69.689 69.689 69.746 -0.057 RESID 152 (T): H 8.723 8.723 8.594 0.129 RESID 153 (F): N 127.746 127.746 126.565 1.181 RESID 153 (F): HA 4.840 4.840 4.800 0.040 RESID 153 (F): C 174.720 174.720 175.691 -0.971 RESID 153 (F): CA 58.098 58.098 57.698 0.400 RESID 153 (F): CB 41.706 41.706 41.952 -0.246 RESID 153 (F): H 9.368 9.368 9.209 0.159 RESID 154 (D): N 118.371 118.371 120.276 -1.905 RESID 154 (D): HA 4.486 4.486 4.792 -0.306 RESID 154 (D): C 175.668 175.668 175.442 0.226 RESID 154 (D): CA 56.114 56.114 56.358 -0.244 RESID 154 (D): CB 42.576 42.576 42.598 -0.022 RESID 154 (D): H 8.196 8.196 8.990 -0.794 RESID 155 (D): N 117.144 117.144 118.376 -1.232 RESID 155 (D): HA 4.909 4.909 4.943 -0.034 RESID 155 (D): C 176.392 176.392 175.486 0.906 RESID 155 (D): CA 52.615 52.615 52.803 -0.188 RESID 155 (D): CB 44.471 44.471 44.062 0.409 RESID 155 (D): H 8.323 8.323 7.715 0.608 RESID 156 (H): N 121.508 121.508 120.418 1.090 RESID 156 (H): HA 4.336 4.336 4.575 -0.239 RESID 156 (H): C 176.855 176.855 176.127 0.728 RESID 156 (H): CA 58.593 58.593 57.569 1.024 RESID 156 (H): CB 29.703 29.703 29.941 -0.238 RESID 156 (H): H 8.492 8.492 8.497 -0.005 RESID 157 (D): N 122.539 122.539 119.765 2.774 RESID 157 (D): HA 4.254 4.254 4.208 0.046 RESID 157 (D): C 178.233 178.233 178.099 0.134 RESID 157 (D): CA 57.047 57.047 57.351 -0.304 RESID 157 (D): CB 40.875 40.875 40.516 0.359 RESID 157 (D): H 8.345 8.345 7.919 0.426 RESID 158 (S): N 113.623 113.623 113.858 -0.235 RESID 158 (S): HA 3.899 3.899 4.136 -0.237 RESID 158 (S): C 174.750 174.750 175.896 -1.146 RESID 158 (S): CA 61.914 61.914 61.099 0.815 RESID 158 (S): CB 63.088 63.088 62.407 0.681 RESID 158 (S): H 7.424 7.424 7.880 -0.456 RESID 159 (V): N 118.448 118.448 122.177 -3.729 RESID 159 (V): HA 2.913 2.913 3.313 -0.400 RESID 159 (V): C 177.269 177.269 177.202 0.067 RESID 159 (V): CA 66.512 66.512 65.915 0.597 RESID 159 (V): CB 31.395 31.395 31.737 -0.342 RESID 159 (V): H 6.484 6.484 6.877 -0.393 RESID 160 (D): N 119.064 119.064 119.308 -0.244 RESID 160 (D): HA 4.275 4.275 4.381 -0.106 RESID 160 (D): C 178.284 178.284 178.295 -0.011 RESID 160 (D): CA 57.798 57.798 57.032 0.766 RESID 160 (D): CB 40.288 40.288 40.871 -0.583 RESID 160 (D): H 7.663 7.663 8.015 -0.352 RESID 161 (K): N 116.568 116.568 118.877 -2.309 RESID 161 (K): HA 4.030 4.030 4.049 -0.019 RESID 161 (K): C 178.205 178.205 178.256 -0.051 RESID 161 (K): CA 58.796 58.796 59.336 -0.540 RESID 161 (K): CB 33.298 33.298 32.682 0.616 RESID 161 (K): H 7.465 7.465 7.679 -0.214 RESID 162 (I): N 119.457 119.457 117.041 2.416 RESID 162 (I): HA 3.241 3.241 3.724 -0.483 RESID 162 (I): C 179.129 179.129 177.917 1.212 RESID 162 (I): CA 65.201 65.201 64.421 0.780 RESID 162 (I): CB 39.170 39.170 38.024 1.146 RESID 162 (I): H 7.367 7.367 7.022 0.345 RESID 163 (V): N 109.705 109.705 116.438 -6.733 RESID 163 (V): HA 4.093 4.093 4.014 0.079 RESID 163 (V): C 176.685 176.685 176.537 0.148 RESID 163 (V): CA 64.137 64.137 64.185 -0.048 RESID 163 (V): CB 30.720 30.720 30.792 -0.072 RESID 163 (V): H 7.814 7.814 7.778 0.036 RESID 164 (I): N 118.885 118.885 118.630 0.255 RESID 164 (I): HA 3.968 3.968 3.878 0.090 RESID 164 (I): C 176.006 176.006 176.529 -0.523 RESID 164 (I): CA 63.328 63.328 63.779 -0.451 RESID 164 (I): CB 38.136 38.136 38.329 -0.193 RESID 164 (I): H 6.979 6.979 7.276 -0.297 RESID 165 (Q): N 120.509 120.509 117.610 2.899 RESID 165 (Q): HA 4.472 4.472 4.453 0.019 RESID 165 (Q): C 174.808 174.808 175.123 -0.315 RESID 165 (Q): CA 54.743 54.743 54.434 0.309 RESID 165 (Q): CB 30.183 30.183 28.766 1.417 RESID 165 (Q): H 7.490 7.490 7.847 -0.357 RESID 166 (K): N 122.953 122.953 123.888 -0.935 RESID 166 (K): HA 3.992 3.992 4.108 -0.116 RESID 166 (K): C 175.496 175.496 175.788 -0.292 RESID 166 (K): CA 59.718 59.718 59.175 0.543 RESID 166 (K): CB 33.115 33.115 33.115 -0.000 RESID 166 (K): H 8.085 8.085 8.728 -0.643 RESID 167 (Y): N 114.210 114.210 114.468 -0.258 RESID 167 (Y): HA 5.457 5.457 5.305 0.152 RESID 167 (Y): C 175.593 175.593 175.746 -0.153 RESID 167 (Y): CA 56.417 56.417 57.118 -0.701 RESID 167 (Y): CB 40.057 40.057 41.110 -1.053 RESID 167 (Y): H 7.740 7.740 7.681 0.059 RESID 168 (H): N 122.617 122.617 121.706 0.911 RESID 168 (H): HA 4.526 4.526 5.009 -0.483 RESID 168 (H): C 174.213 174.213 174.416 -0.203 RESID 168 (H): CA 55.233 55.233 54.883 0.351 RESID 168 (H): CB 34.906 34.906 34.159 0.747 RESID 168 (H): H 9.035 9.035 9.330 -0.295 RESID 169 (T): N 121.981 121.981 119.392 2.589 RESID 169 (T): HA 4.722 4.722 5.179 -0.457 RESID 169 (T): C 172.973 172.973 173.310 -0.337 RESID 169 (T): CA 61.620 61.620 61.885 -0.265 RESID 169 (T): CB 68.692 68.692 69.331 -0.639 RESID 169 (T): H 8.784 8.784 8.848 -0.064 RESID 170 (V): N 125.540 125.540 125.767 -0.227 RESID 170 (V): HA 3.751 3.751 4.158 -0.407 RESID 170 (V): C 175.997 175.997 174.355 1.642 RESID 170 (V): CA 60.770 60.770 59.929 0.841 RESID 170 (V): CB 34.216 34.216 34.547 -0.332 RESID 170 (V): H 8.268 8.268 8.751 -0.483 RESID 171 (N): N 126.811 126.811 125.650 1.161 RESID 171 (N): HA 4.065 4.065 4.357 -0.292 RESID 171 (N): C 174.266 174.266 175.115 -0.849 RESID 171 (N): CA 53.184 53.184 53.731 -0.547 RESID 171 (N): CB 37.436 37.436 38.028 -0.592 RESID 171 (N): H 9.437 9.437 9.001 0.436 RESID 172 (G): N 100.629 100.629 100.732 -0.103 RESID 172 (G): C 173.335 173.335 173.586 -0.251 RESID 172 (G): CA 45.154 45.154 45.255 -0.101 RESID 172 (G): H 8.194 8.194 8.261 -0.067 RESID 173 (H): N 119.555 119.555 119.437 0.118 RESID 173 (H): HA 4.860 4.860 4.699 0.161 RESID 173 (H): CA 53.723 53.723 54.598 -0.875 RESID 173 (H): CB 31.589 31.589 32.480 -0.891 RESID 173 (H): H 7.657 7.657 7.903 -0.246 RESID 174 (N): N 122.936 122.936 121.770 1.166 RESID 174 (N): HA 4.794 4.794 5.467 -0.673 RESID 174 (N): C 174.918 174.918 175.030 -0.112 RESID 174 (N): CA 53.748 53.748 52.293 1.455 RESID 174 (N): CB 38.185 38.185 38.877 -0.692 RESID 174 (N): H 8.828 8.828 8.687 0.141 RESID 175 (C): N 126.425 126.425 120.717 5.708 RESID 175 (C): HA 4.872 4.872 4.834 0.038 RESID 175 (C): C 173.853 173.853 173.618 0.235 RESID 175 (C): CA 59.380 59.380 56.227 3.153 RESID 175 (C): CB 29.966 29.966 31.287 -1.321 RESID 175 (C): H 9.078 9.078 8.884 0.194 RESID 176 (E): N 124.488 124.488 121.398 3.090 RESID 176 (E): HA 4.661 4.661 4.628 0.033 RESID 176 (E): C 175.343 175.343 175.253 0.090 RESID 176 (E): CA 55.296 55.296 55.244 0.052 RESID 176 (E): CB 31.550 31.550 30.991 0.559 RESID 176 (E): H 8.161 8.161 8.915 -0.754 RESID 177 (V): N 122.521 122.521 125.663 -3.142 RESID 177 (V): HA 5.628 5.628 5.391 0.237 RESID 177 (V): C 175.720 175.720 174.264 1.456 RESID 177 (V): CA 59.713 59.713 60.536 -0.823 RESID 177 (V): CB 34.523 34.523 34.538 -0.015 RESID 177 (V): H 8.684 8.684 8.895 -0.211 RESID 178 (R): N 119.915 119.915 122.407 -2.492 RESID 178 (R): HA 4.746 4.746 4.816 -0.070 RESID 178 (R): C 175.689 175.689 174.741 0.948 RESID 178 (R): CA 54.212 54.212 54.181 0.031 RESID 178 (R): CB 34.184 34.184 33.428 0.755 RESID 178 (R): H 8.701 8.701 8.944 -0.243 RESID 179 (K): N 121.001 121.001 120.710 0.291 RESID 179 (K): HA 4.098 4.098 4.275 -0.177 RESID 179 (K): C 176.026 176.026 176.051 -0.025 RESID 179 (K): CA 59.027 59.027 56.660 2.367 RESID 179 (K): CB 33.377 33.377 32.162 1.215 RESID 179 (K): H 8.990 8.990 8.567 0.423 RESID 180 (A): N 126.810 126.810 127.098 -0.288 RESID 180 (A): HA 4.565 4.565 4.821 -0.256 RESID 180 (A): C 175.318 175.318 175.807 -0.489 RESID 180 (A): CA 51.432 51.432 50.825 0.607 RESID 180 (A): CB 19.201 19.201 21.666 -2.465 RESID 180 (A): H 8.378 8.378 8.546 -0.168 RESID 181 (L): N 122.300 122.300 124.487 -2.187 RESID 181 (L): HA 4.401 4.401 4.470 -0.069 RESID 181 (L): CA 54.737 54.737 54.107 0.630 RESID 181 (L): CB 43.199 43.199 41.640 1.559 RESID 181 (L): H 8.001 8.001 8.547 -0.546 RESID 182 (S): HA 4.406 4.406 4.544 -0.138 RESID 182 (S): CA 58.100 58.100 57.389 0.711 RESID 182 (S): CB 64.440 64.440 65.351 -0.911 RESID 183 (K): HA 4.101 4.101 4.065 0.036 RESID 183 (K): C 177.343 177.343 178.865 -1.522 RESID 183 (K): CA 57.744 57.744 58.989 -1.245 RESID 183 (K): CB 32.586 32.586 32.219 0.367 RESID 184 (Q): N 120.056 120.056 119.091 0.965 RESID 184 (Q): HA 4.167 4.167 4.194 -0.027 RESID 184 (Q): C 176.718 176.718 177.915 -1.197 RESID 184 (Q): CA 56.981 56.981 59.050 -2.069 RESID 184 (Q): CB 28.990 28.990 27.599 1.391 RESID 184 (Q): H 8.320 8.320 8.358 -0.038 RESID 185 (E): N 121.610 121.610 117.788 3.822 RESID 185 (E): HA 4.132 4.132 4.141 -0.009 RESID 185 (E): C 177.117 177.117 177.900 -0.783 RESID 185 (E): CA 57.234 57.234 58.833 -1.599 RESID 185 (E): CB 30.235 30.235 28.970 1.265 RESID 185 (E): H 8.143 8.143 8.579 -0.436 RESID 186 (M): N 120.092 120.092 116.804 3.288 RESID 186 (M): HA 4.289 4.289 4.397 -0.108 RESID 186 (M): C 176.438 176.438 177.823 -1.385 RESID 186 (M): CA 56.069 56.069 57.591 -1.522 RESID 186 (M): CB 32.847 32.847 33.395 -0.548 RESID 186 (M): H 8.195 8.195 7.944 0.251 RESID 187 (A): N 124.104 124.104 119.200 4.904 RESID 187 (A): HA 4.297 4.297 4.399 -0.102 RESID 187 (A): C 178.107 178.107 177.426 0.681 RESID 187 (A): CA 52.912 52.912 52.430 0.482 RESID 187 (A): CB 19.060 19.060 19.678 -0.618 RESID 187 (A): H 8.060 8.060 7.745 0.315 RESID 188 (S): N 114.374 114.374 111.581 2.793 RESID 188 (S): HA 4.357 4.357 4.135 0.222 RESID 188 (S): C 174.757 174.757 173.156 1.601 RESID 188 (S): CA 58.598 58.598 59.169 -0.571 RESID 188 (S): CB 63.734 63.734 60.960 2.774 RESID 188 (S): H 8.173 8.173 7.931 0.242 RESID 189 (A): N 125.637 125.637 122.922 2.715 RESID 189 (A): HA 4.246 4.246 4.541 -0.295 RESID 189 (A): CA 53.015 53.015 51.859 1.156 RESID 189 (A): CB 19.069 19.069 20.982 -1.913 RESID 189 (A): H 8.207 8.207 7.603 0.604 N HA C CA CB H RESID 6 (S): -1.705 -0.451 ----- -0.082 -0.246 -0.093 RESID 7 (P): ----- -0.195 0.591 0.340 -0.468 ----- RESID 8 (K): 0.287 -0.171 0.943 -0.262 0.405 -0.175 RESID 9 (E): 0.619 -0.081 ----- 1.016 -0.549 0.529 RESID 10 (P): ----- -0.095 -0.426 1.068 -0.285 ----- RESID 11 (E): 2.285 -0.185 0.002 0.026 0.863 -0.099 RESID 12 (Q): -0.085 -0.219 -0.486 0.260 -0.154 0.164 RESID 13 (L): -2.412 -0.169 0.330 -0.025 -0.118 -0.334 RESID 14 (R): 3.963 -0.102 -2.570 0.611 -1.297 0.145 RESID 15 (K): -2.078 0.226 ----- -0.024 0.566 -0.943 RESID 16 (L): 1.884 -0.339 0.627 0.178 -0.513 0.610 RESID 17 (F): -1.275 -0.716 0.477 1.078 -1.201 -0.400 RESID 18 (I): -0.352 -0.192 -0.755 1.107 -0.300 -0.183 RESID 19 (G): 0.601 ----- 0.437 0.567 ----- -0.622 RESID 20 (G): -2.273 ----- 1.152 1.313 ----- 0.391 RESID 21 (L): -3.900 -0.187 3.233 -0.422 0.150 -0.526 RESID 22 (S): 0.770 -0.460 1.808 1.072 -1.927 1.246 RESID 23 (F): 5.380 -0.084 0.289 -0.005 -1.945 0.008 RESID 24 (E): -0.227 -0.010 0.992 0.989 0.092 0.645 RESID 25 (T): 0.142 -0.427 0.166 1.502 -0.721 0.011 RESID 26 (T): 1.168 -0.049 -0.513 -0.318 0.696 0.472 RESID 27 (D): -1.706 -0.305 0.352 0.088 -0.871 -0.007 RESID 28 (E): -0.461 -0.043 0.247 1.109 0.016 -0.307 RESID 29 (S): 3.772 -0.013 1.569 0.285 ----- 0.931 RESID 30 (L): 2.367 -0.084 0.517 0.059 0.788 0.163 RESID 31 (R): 2.199 -0.010 -0.550 -0.568 0.570 -0.562 RESID 32 (S): -0.923 -0.075 -0.075 -0.393 0.256 0.360 RESID 33 (H): -4.504 -0.046 -0.721 0.657 0.469 -0.306 RESID 34 (F): -5.567 -0.352 0.911 2.353 -0.754 -0.180 RESID 35 (E): 4.101 0.552 -1.184 -0.382 -0.563 0.565 RESID 36 (Q): -0.706 -0.239 -0.828 0.564 -0.513 -0.559 RESID 37 (W): -2.582 -0.392 -2.725 3.081 -2.169 -0.895 RESID 38 (G): 0.697 ----- -1.075 0.083 ----- -0.409 RESID 39 (T): -1.617 -0.128 -0.318 -1.311 0.642 0.039 RESID 40 (L): -1.928 0.457 0.410 -1.377 -0.475 0.140 RESID 41 (T): 2.327 -0.125 0.184 -0.151 -2.475 0.043 RESID 42 (D): -1.234 -0.217 0.847 0.184 0.118 -0.291 RESID 43 (C): 0.713 -0.411 -0.475 1.251 -4.528 -0.146 RESID 44 (V): 0.610 0.204 -0.203 -0.941 0.738 -0.049 RESID 45 (V): -2.574 -0.295 2.081 0.381 0.034 -0.241 RESID 46 (M): -2.247 0.111 0.545 0.310 0.727 0.247 RESID 47 (R): -2.390 -0.007 ----- 0.155 1.206 0.444 RESID 48 (D): 3.336 -0.204 0.073 0.591 0.931 0.202 RESID 49 (P): ----- -0.022 -0.695 -0.270 0.138 ----- RESID 50 (N): -1.730 0.079 -0.291 -0.573 0.358 0.493 RESID 51 (T): -5.013 -0.155 1.608 -0.307 1.139 -0.546 RESID 52 (K): -2.349 -0.112 0.322 0.897 -0.314 -0.025 RESID 53 (R): 4.442 -0.260 1.026 3.157 -0.756 0.423 RESID 54 (S): 0.931 -0.018 0.467 0.147 0.549 0.200 RESID 55 (R): -3.449 0.016 0.873 -0.090 0.706 0.460 RESID 56 (G): -0.999 ----- -1.885 0.317 ----- 1.470 RESID 57 (F): -2.600 -0.212 -0.427 -0.520 0.886 -0.048 RESID 58 (G): 0.443 ----- -1.242 0.841 ----- -0.088 RESID 59 (F): -0.343 0.083 0.687 0.190 0.118 0.293 RESID 60 (V): -1.622 -0.240 -1.884 -1.260 1.375 -0.296 RESID 61 (T): -3.652 0.152 -0.078 -1.036 0.142 -0.733 RESID 62 (Y): -1.139 0.516 -0.143 -0.561 2.002 -0.789 RESID 63 (A): -1.753 -0.412 0.903 1.084 -0.561 -0.255 RESID 64 (T): -7.909 0.254 0.102 -2.030 1.635 -0.227 RESID 65 (V): -2.503 -0.132 0.731 0.693 -0.358 -0.017 RESID 66 (E): 1.765 0.018 1.192 0.436 0.381 -0.025 RESID 67 (E): 1.566 -0.197 -1.467 0.510 0.264 -0.085 RESID 68 (V): -1.133 0.018 0.946 0.180 0.052 -0.228 RESID 69 (D): -0.926 -0.097 0.437 -0.353 -1.044 0.232 RESID 70 (A): 1.857 -0.013 1.090 0.305 -0.250 -0.473 RESID 71 (A): 0.632 -0.808 2.734 0.634 -0.455 0.729 RESID 72 (M): 1.079 0.227 1.482 -1.933 -1.642 0.357 RESID 73 (N): 2.407 -0.001 -1.643 -0.470 0.466 -0.006 RESID 74 (A): 0.600 0.126 -1.759 -0.459 0.298 -0.419 RESID 75 (R): -3.289 -0.589 ----- 0.127 0.343 -0.395 RESID 76 (P): ----- -0.145 0.032 -1.147 1.511 ----- RESID 77 (H): 4.032 -0.341 -1.179 0.599 -1.159 1.002 RESID 78 (K): 2.273 -0.210 0.151 -0.825 -0.673 -0.164 RESID 79 (V): -1.666 0.300 0.652 -0.337 0.084 0.271 RESID 80 (D): 2.254 -0.057 -0.594 0.691 0.317 0.373 RESID 81 (G): -1.848 ----- 0.055 -0.021 ----- -0.059 RESID 82 (R): 0.461 -0.014 -0.225 -1.374 -0.588 0.100 RESID 83 (V): -2.007 0.095 0.982 0.220 -0.775 -0.003 RESID 84 (V): 0.009 -0.292 0.167 0.062 -2.023 -0.033 RESID 85 (E): -2.432 0.121 ----- 0.525 0.642 -0.310 RESID 86 (P): ----- -0.013 -0.222 -0.721 -0.369 ----- RESID 87 (K): 2.312 -0.277 -0.511 1.506 -0.096 0.667 RESID 88 (R): 1.172 -0.110 0.536 1.387 -0.326 -0.009 RESID 89 (A): -5.008 -0.119 0.413 1.000 0.255 -0.052 RESID 90 (V): -7.918 0.278 -1.393 -1.573 1.804 0.413 RESID 91 (S): -1.353 0.064 ----- -2.019 -0.054 -0.210 RESID 92 (R): ----- 0.171 -1.010 -1.850 1.016 -0.329 RESID 93 (E): 5.307 -0.074 -0.662 -0.968 0.803 0.269 RESID 94 (D): 1.613 -0.091 -1.120 -1.604 -0.160 0.501 RESID 95 (S): 1.447 -0.008 0.113 -1.258 1.256 0.054 RESID 96 (Q): 1.794 0.107 -0.076 -1.125 0.218 0.715 RESID 97 (R): 2.728 -0.252 ----- 2.007 0.665 0.443 RESID 98 (P): ----- -0.055 -0.108 0.232 -0.017 ----- RESID 99 (G): -1.966 ----- -0.851 0.541 ----- -0.069 RESID 100 (A): -0.386 0.093 ----- -0.767 0.099 0.532 RESID 101 (H): ----- -0.042 0.716 0.886 2.205 ----- RESID 102 (L): 4.212 -0.235 0.315 1.831 -1.844 0.690 RESID 103 (T): -2.527 0.194 0.349 -2.028 2.253 -0.513 RESID 104 (V): -3.758 0.002 -0.293 0.414 1.775 0.170 RESID 105 (K): -4.096 -0.063 -1.707 0.702 0.130 -0.169 RESID 106 (K): 1.996 0.156 -0.401 -0.377 1.819 -0.356 RESID 107 (I): -2.570 -0.014 0.528 -0.168 -1.060 0.198 RESID 108 (F): 0.102 -0.029 -0.055 0.564 -0.169 0.084 RESID 109 (V): 0.763 -0.282 0.095 0.254 0.091 0.175 RESID 110 (G): 0.556 ----- 1.159 0.594 ----- 0.538 RESID 111 (G): -2.040 ----- ----- 1.406 ----- 0.138 RESID 116 (T): ----- -0.344 -0.350 1.127 ----- ----- RESID 117 (E): 5.487 -0.032 1.011 -0.490 1.021 2.070 RESID 118 (E): -0.915 -0.306 1.636 0.661 -0.686 0.428 RESID 119 (H): -4.831 0.054 -1.319 -0.862 -1.293 -0.401 RESID 120 (H): 1.244 0.166 2.233 0.898 2.236 -0.940 RESID 121 (L): 1.706 -0.223 -0.350 0.149 1.416 -0.481 RESID 122 (R): 0.211 -0.284 -0.967 0.572 0.437 -0.113 RESID 123 (D): -1.255 -0.066 0.191 0.282 0.030 0.463 RESID 124 (Y): -4.364 0.118 0.034 0.509 0.896 -0.156 RESID 125 (F): -3.807 0.294 0.258 2.082 0.127 -0.057 RESID 126 (E): 1.875 0.506 0.381 -0.115 -0.693 0.609 RESID 127 (Q): -0.243 0.054 -1.554 -0.193 0.310 -0.523 RESID 128 (Y): -0.748 0.006 -0.270 0.015 -0.120 0.220 RESID 129 (G): 4.076 ----- -1.704 -0.277 ----- -0.173 RESID 130 (K): -4.095 -0.552 1.117 0.685 -0.194 -0.494 RESID 131 (I): -0.316 -0.134 0.649 0.281 1.790 -0.019 RESID 132 (E): 2.584 -0.026 -0.352 -0.155 0.517 0.742 RESID 133 (V): -1.695 0.046 -0.696 0.089 -0.315 -0.091 RESID 134 (I): 1.592 0.094 -1.105 0.650 0.637 0.097 RESID 135 (E): 0.207 -0.043 -0.186 -0.675 1.632 0.296 RESID 136 (I): 2.243 -0.427 1.435 1.861 -1.275 0.321 RESID 137 (M): -1.118 -0.025 1.154 1.944 -0.863 -0.463 RESID 138 (T): 2.429 0.214 -0.392 -0.115 1.762 0.116 RESID 139 (D): 2.394 -0.114 ----- 0.191 -0.758 0.207 RESID 140 (R): ----- -0.250 0.949 ----- 0.027 ----- RESID 141 (G): -0.717 ----- -0.961 0.728 ----- 0.100 RESID 142 (S): -2.657 0.029 0.452 -0.326 1.402 -0.892 RESID 143 (G): 3.792 ----- 0.215 -0.054 ----- 0.515 RESID 144 (K): 1.003 -0.214 1.547 2.315 -0.700 0.240 RESID 145 (K): 2.539 -0.234 2.413 1.190 0.418 -0.033 RESID 146 (R): -3.863 -0.175 ----- 0.731 -2.986 0.271 RESID 147 (G): -3.277 ----- 0.818 -0.235 ----- -0.272 RESID 148 (F): -2.074 -0.034 -0.252 -0.275 1.527 0.135 RESID 149 (A): 1.413 -0.045 -0.332 -1.096 2.570 0.104 RESID 150 (F): -1.683 0.445 1.833 -1.109 -1.175 -0.199 RESID 151 (V): 0.854 0.012 -0.697 0.168 -1.145 -0.351 RESID 152 (T): 0.025 0.005 0.170 -0.695 -0.057 0.129 RESID 153 (F): 1.181 0.040 -0.971 0.400 -0.246 0.159 RESID 154 (D): -1.905 -0.306 0.226 -0.244 -0.022 -0.794 RESID 155 (D): -1.232 -0.034 0.906 -0.188 0.409 0.608 RESID 156 (H): 1.090 -0.239 0.728 1.024 -0.238 -0.005 RESID 157 (D): 2.774 0.046 0.134 -0.304 0.359 0.426 RESID 158 (S): -0.235 -0.237 -1.146 0.815 0.681 -0.456 RESID 159 (V): -3.729 -0.400 0.067 0.597 -0.342 -0.393 RESID 160 (D): -0.244 -0.106 -0.011 0.766 -0.583 -0.352 RESID 161 (K): -2.309 -0.019 -0.051 -0.540 0.616 -0.214 RESID 162 (I): 2.416 -0.483 1.212 0.780 1.146 0.345 RESID 163 (V): -6.733 0.079 0.148 -0.048 -0.072 0.036 RESID 164 (I): 0.255 0.090 -0.523 -0.451 -0.193 -0.297 RESID 165 (Q): 2.899 0.019 -0.315 0.309 1.417 -0.357 RESID 166 (K): -0.935 -0.116 -0.292 0.543 -0.000 -0.643 RESID 167 (Y): -0.258 0.152 -0.153 -0.701 -1.053 0.059 RESID 168 (H): 0.911 -0.483 -0.203 0.351 0.747 -0.295 RESID 169 (T): 2.589 -0.457 -0.337 -0.265 -0.639 -0.064 RESID 170 (V): -0.227 -0.407 1.642 0.841 -0.332 -0.483 RESID 171 (N): 1.161 -0.292 -0.849 -0.547 -0.592 0.436 RESID 172 (G): -0.103 ----- -0.251 -0.101 ----- -0.067 RESID 173 (H): 0.118 0.161 ----- -0.875 -0.891 -0.246 RESID 174 (N): 1.166 -0.673 -0.112 1.455 -0.692 0.141 RESID 175 (C): 5.708 0.038 0.235 3.153 -1.321 0.194 RESID 176 (E): 3.090 0.033 0.090 0.052 0.559 -0.754 RESID 177 (V): -3.142 0.237 1.456 -0.823 -0.015 -0.211 RESID 178 (R): -2.492 -0.070 0.948 0.031 0.755 -0.243 RESID 179 (K): 0.291 -0.177 -0.025 2.367 1.215 0.423 RESID 180 (A): -0.288 -0.256 -0.489 0.607 -2.465 -0.168 RESID 181 (L): -2.187 -0.069 ----- 0.630 1.559 -0.546 RESID 182 (S): ----- -0.138 ----- 0.711 -0.911 ----- RESID 183 (K): ----- 0.036 -1.522 -1.245 0.367 ----- RESID 184 (Q): 0.965 -0.027 -1.197 -2.069 1.391 -0.038 RESID 185 (E): 3.822 -0.009 -0.783 -1.599 1.265 -0.436 RESID 186 (M): 3.288 -0.108 -1.385 -1.522 -0.548 0.251 RESID 187 (A): 4.904 -0.102 0.681 0.482 -0.618 0.315 RESID 188 (S): 2.793 0.222 1.601 -0.571 2.774 0.242 RESID 189 (A): 2.715 -0.295 ----- 1.156 -1.913 0.604 DATA CS_STAT_INFO N RMS: 2.609 ppm Count: 169 Average Difference: 0.120 +/- 2.613 ppm DATA CS_STAT_INFO HA RMS: 0.263 ppm Count: 195 Average Difference: 0.067 +/- 0.255 ppm DATA CS_STAT_INFO C RMS: 0.988 ppm Count: 165 Average Difference: -0.071 +/- 0.988 ppm DATA CS_STAT_INFO CA RMS: 0.985 ppm Count: 180 Average Difference: -0.160 +/- 0.975 ppm DATA CS_STAT_INFO CB RMS: 1.083 ppm Count: 165 Average Difference: -0.050 +/- 1.085 ppm DATA CS_STAT_INFO HN RMS: 0.448 ppm Count: 170 Average Difference: -0.025 +/- 0.449 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 5 (E): N 122.509 122.509 123.715 -1.206 RESID 5 (E): HA 4.345 4.345 4.270 0.075 RESID 5 (E): C 176.240 176.240 175.788 0.452 RESID 5 (E): CA 56.190 56.190 57.261 -1.071 RESID 5 (E): CB 30.611 30.611 29.661 0.950 RESID 5 (E): H 8.321 8.321 8.324 -0.003 RESID 6 (S): N 118.728 118.728 121.906 -3.178 RESID 6 (S): HA 4.342 4.342 4.642 -0.300 RESID 6 (S): CA 56.305 56.305 56.132 0.173 RESID 6 (S): CB 63.241 63.241 62.971 0.270 RESID 6 (S): H 8.349 8.349 8.325 0.024 RESID 7 (P): HA 4.427 4.427 4.748 -0.321 RESID 7 (P): C 177.027 177.027 175.592 1.435 RESID 7 (P): CA 63.271 63.271 62.679 0.592 RESID 7 (P): CB 32.111 32.111 33.279 -1.169 RESID 8 (K): N 121.819 121.819 119.258 2.561 RESID 8 (K): HA 4.290 4.290 4.430 -0.140 RESID 8 (K): C 177.015 177.015 175.719 1.296 RESID 8 (K): CA 56.455 56.455 56.593 -0.138 RESID 8 (K): CB 33.341 33.341 33.187 0.154 RESID 8 (K): H 8.445 8.445 8.623 -0.178 RESID 9 (E): N 121.243 121.243 120.322 0.921 RESID 9 (E): HA 4.606 4.606 4.705 -0.100 RESID 9 (E): CA 54.480 54.480 53.467 1.013 RESID 9 (E): CB 29.572 29.572 30.099 -0.527 RESID 9 (E): H 8.313 8.313 7.771 0.542 RESID 10 (P): HA 4.335 4.335 4.396 -0.061 RESID 10 (P): C 177.491 177.491 178.002 -0.511 RESID 10 (P): CA 63.587 63.587 62.561 1.026 RESID 10 (P): CB 32.374 32.374 32.597 -0.223 RESID 11 (E): N 123.071 123.071 121.193 1.878 RESID 11 (E): HA 3.686 3.686 3.856 -0.170 RESID 11 (E): C 177.984 177.984 178.129 -0.145 RESID 11 (E): CA 59.651 59.651 59.638 0.013 RESID 11 (E): CB 29.819 29.819 28.900 0.919 RESID 11 (E): H 8.692 8.692 8.803 -0.111 RESID 12 (Q): N 116.079 116.079 115.898 0.181 RESID 12 (Q): HA 3.979 3.979 4.120 -0.141 RESID 12 (Q): C 177.579 177.579 177.156 0.423 RESID 12 (Q): CA 58.526 58.526 58.239 0.287 RESID 12 (Q): CB 28.112 28.112 28.320 -0.208 RESID 12 (Q): H 8.647 8.647 8.368 0.279 RESID 13 (L): N 116.530 116.530 115.961 0.569 RESID 13 (L): HA 4.264 4.264 4.397 -0.133 RESID 13 (L): C 177.080 177.080 177.829 -0.749 RESID 13 (L): CA 55.945 55.945 55.404 0.541 RESID 13 (L): CB 42.317 42.317 42.499 -0.182 RESID 13 (L): H 7.471 7.471 7.619 -0.148 RESID 14 (R): N 116.981 116.981 114.274 2.707 RESID 14 (R): HA 4.417 4.417 4.512 -0.095 RESID 14 (R): C 172.996 172.996 175.655 -2.659 RESID 14 (R): CA 56.067 56.067 55.856 0.211 RESID 14 (R): CB 29.944 29.944 31.206 -1.262 RESID 14 (R): H 7.576 7.576 7.391 0.185 RESID 15 (K): N 119.990 119.990 122.167 -2.177 RESID 15 (K): HA 5.198 5.198 5.258 -0.060 RESID 15 (K): CA 55.301 55.301 55.164 0.137 RESID 15 (K): CB 35.888 35.888 35.301 0.587 RESID 15 (K): H 6.946 6.946 7.779 -0.833 RESID 16 (L): N 126.081 126.081 125.648 0.433 RESID 16 (L): HA 5.016 5.016 5.182 -0.166 RESID 16 (L): C 176.309 176.309 175.817 0.492 RESID 16 (L): CA 53.334 53.334 53.371 -0.037 RESID 16 (L): CB 45.062 45.062 44.621 0.441 RESID 16 (L): H 9.605 9.605 9.108 0.497 RESID 17 (F): N 123.569 123.569 124.765 -1.196 RESID 17 (F): HA 4.585 4.585 5.197 -0.612 RESID 17 (F): C 174.362 174.362 174.169 0.193 RESID 17 (F): CA 57.153 57.153 56.069 1.084 RESID 17 (F): CB 40.603 40.603 41.070 -0.467 RESID 17 (F): H 9.023 9.023 9.316 -0.293 RESID 18 (I): N 126.932 126.932 128.135 -1.203 RESID 18 (I): HA 4.029 4.029 4.242 -0.213 RESID 18 (I): C 173.832 173.832 174.799 -0.967 RESID 18 (I): CA 59.156 59.156 58.034 1.122 RESID 18 (I): CB 36.909 36.909 36.663 0.246 RESID 18 (I): H 8.486 8.486 8.651 -0.165 RESID 19 (G): N 112.953 112.953 112.663 0.290 RESID 19 (G): C 174.426 174.426 173.687 0.739 RESID 19 (G): CA 43.611 43.611 43.152 0.459 RESID 19 (G): H 7.948 7.948 8.598 -0.650 RESID 20 (G): N 107.584 107.584 111.076 -3.492 RESID 20 (G): C 175.563 175.563 174.429 1.134 RESID 20 (G): CA 46.530 46.530 45.027 1.503 RESID 20 (G): H 8.542 8.542 8.112 0.430 RESID 21 (L): N 115.232 115.232 120.417 -5.185 RESID 21 (L): HA 4.025 4.025 4.249 -0.224 RESID 21 (L): C 179.121 179.121 177.045 2.076 RESID 21 (L): CA 54.192 54.192 54.478 -0.286 RESID 21 (L): CB 42.892 42.892 42.661 0.231 RESID 21 (L): H 7.472 7.472 7.965 -0.493 RESID 22 (S): N 114.737 114.737 114.785 -0.048 RESID 22 (S): HA 4.125 4.125 4.673 -0.548 RESID 22 (S): C 177.842 177.842 175.313 2.529 RESID 22 (S): CA 57.635 57.635 57.682 -0.047 RESID 22 (S): CB 63.106 63.106 65.309 -2.203 RESID 22 (S): H 9.136 9.136 8.412 0.724 RESID 23 (F): N 128.194 128.194 120.403 7.791 RESID 23 (F): HA 4.307 4.307 4.553 -0.246 RESID 23 (F): C 175.626 175.626 175.432 0.194 RESID 23 (F): CA 60.205 60.205 59.406 0.799 RESID 23 (F): CB 37.570 37.570 39.367 -1.797 RESID 23 (F): H 9.034 9.034 9.059 -0.025 RESID 24 (E): N 116.093 116.093 117.333 -1.240 RESID 24 (E): HA 4.255 4.255 4.494 -0.239 RESID 24 (E): C 177.429 177.429 175.709 1.720 RESID 24 (E): CA 56.522 56.522 54.995 1.527 RESID 24 (E): CB 29.980 29.980 30.288 -0.308 RESID 24 (E): H 8.295 8.295 7.651 0.644 RESID 25 (T): N 118.836 118.836 118.629 0.207 RESID 25 (T): HA 4.091 4.091 4.347 -0.256 RESID 25 (T): C 174.238 174.238 174.128 0.110 RESID 25 (T): CA 64.862 64.862 62.990 1.872 RESID 25 (T): CB 68.584 68.584 69.309 -0.725 RESID 25 (T): H 7.280 7.280 7.440 -0.160 RESID 26 (T): N 119.434 119.434 115.898 3.536 RESID 26 (T): HA 4.484 4.484 4.602 -0.118 RESID 26 (T): C 174.563 174.563 174.690 -0.127 RESID 26 (T): CA 59.361 59.361 59.672 -0.311 RESID 26 (T): CB 72.727 72.727 72.007 0.720 RESID 26 (T): H 8.447 8.447 8.266 0.181 RESID 27 (D): N 120.342 120.342 121.135 -0.793 RESID 27 (D): HA 3.920 3.920 4.340 -0.420 RESID 27 (D): C 178.347 178.347 177.989 0.358 RESID 27 (D): CA 58.148 58.148 56.981 1.167 RESID 27 (D): CB 39.954 39.954 40.683 -0.729 RESID 27 (D): H 8.794 8.794 8.720 0.074 RESID 28 (E): N 116.494 116.494 119.379 -2.885 RESID 28 (E): HA 3.993 3.993 4.096 -0.103 RESID 28 (E): C 178.987 178.987 178.777 0.210 RESID 28 (E): CA 60.281 60.281 59.218 1.063 RESID 28 (E): CB 29.193 29.193 29.309 -0.116 RESID 28 (E): H 8.444 8.444 8.739 -0.295 RESID 29 (S): N 120.532 120.532 116.317 4.215 RESID 29 (S): HA 4.333 4.333 4.344 -0.011 RESID 29 (S): C 178.125 178.125 176.759 1.366 RESID 29 (S): CA 61.720 61.720 61.384 0.336 RESID 29 (S): H 8.384 8.384 7.575 0.809 RESID 30 (L): N 126.754 126.754 123.978 2.776 RESID 30 (L): HA 4.080 4.080 4.192 -0.112 RESID 30 (L): C 178.341 178.341 177.695 0.646 RESID 30 (L): CA 58.073 58.073 57.633 0.440 RESID 30 (L): CB 42.524 42.524 41.789 0.735 RESID 30 (L): H 8.487 8.487 8.105 0.382 RESID 31 (R): N 121.192 121.192 119.348 1.844 RESID 31 (R): HA 3.863 3.863 3.883 -0.020 RESID 31 (R): C 177.765 177.765 178.391 -0.626 RESID 31 (R): CA 59.706 59.706 60.270 -0.564 RESID 31 (R): CB 30.648 30.648 30.110 0.538 RESID 31 (R): H 7.980 7.980 8.357 -0.377 RESID 32 (S): N 112.868 112.868 112.902 -0.034 RESID 32 (S): HA 4.104 4.104 4.302 -0.198 RESID 32 (S): C 176.416 176.416 175.828 0.588 RESID 32 (S): CA 61.437 61.437 61.313 0.124 RESID 32 (S): CB 62.933 62.933 63.128 -0.195 RESID 32 (S): H 8.295 8.295 8.046 0.249 RESID 33 (H): N 115.910 115.910 120.590 -4.680 RESID 33 (H): HA 4.346 4.346 4.388 -0.042 RESID 33 (H): C 177.510 177.510 177.627 -0.117 RESID 33 (H): CA 60.373 60.373 59.535 0.838 RESID 33 (H): CB 30.776 30.776 29.959 0.817 RESID 33 (H): H 7.406 7.406 7.486 -0.080 RESID 34 (F): N 113.562 113.562 118.637 -5.075 RESID 34 (F): HA 4.526 4.526 4.910 -0.384 RESID 34 (F): C 179.061 179.061 178.239 0.822 RESID 34 (F): CA 64.104 64.104 61.561 2.543 RESID 34 (F): CB 38.379 38.379 39.195 -0.816 RESID 34 (F): H 8.227 8.227 8.150 0.077 RESID 35 (E): N 124.490 124.490 120.124 4.366 RESID 35 (E): HA 4.962 4.962 4.415 0.547 RESID 35 (E): C 176.476 176.476 177.879 -1.403 RESID 35 (E): CA 57.950 57.950 58.737 -0.787 RESID 35 (E): CB 28.690 28.690 29.103 -0.413 RESID 35 (E): H 9.219 9.219 8.674 0.545 RESID 36 (Q): N 116.596 116.596 117.022 -0.426 RESID 36 (Q): HA 3.706 3.706 3.950 -0.244 RESID 36 (Q): C 176.486 176.486 177.217 -0.731 RESID 36 (Q): CA 58.206 58.206 57.606 0.600 RESID 36 (Q): CB 27.731 27.731 28.239 -0.508 RESID 36 (Q): H 7.011 7.011 7.555 -0.544 RESID 37 (W): N 114.690 114.690 117.286 -2.596 RESID 37 (W): HA 4.481 4.481 4.876 -0.395 RESID 37 (W): C 173.662 173.662 176.581 -2.919 RESID 37 (W): CA 61.557 61.557 58.458 3.099 RESID 37 (W): CB 29.074 29.074 31.474 -2.400 RESID 37 (W): H 7.017 7.017 7.832 -0.815 RESID 38 (G): N 105.060 105.060 104.866 0.194 RESID 38 (G): C 171.596 171.596 172.485 -0.889 RESID 38 (G): CA 45.545 45.545 45.534 0.011 RESID 38 (G): H 7.294 7.294 7.810 -0.516 RESID 39 (T): N 117.179 117.179 119.821 -2.642 RESID 39 (T): HA 4.231 4.231 4.267 -0.036 RESID 39 (T): C 173.760 173.760 174.303 -0.543 RESID 39 (T): CA 62.904 62.904 64.028 -1.124 RESID 39 (T): CB 69.813 69.813 69.248 0.566 RESID 39 (T): H 8.770 8.770 8.304 0.466 RESID 40 (L): N 126.702 126.702 127.429 -0.727 RESID 40 (L): HA 4.943 4.943 4.540 0.403 RESID 40 (L): C 178.358 178.358 177.814 0.544 RESID 40 (L): CA 52.969 52.969 54.424 -1.455 RESID 40 (L): CB 41.893 41.893 42.930 -1.037 RESID 40 (L): H 8.831 8.831 8.626 0.205 RESID 41 (T): N 117.175 117.175 113.091 4.084 RESID 41 (T): HA 4.197 4.197 4.444 -0.247 RESID 41 (T): C 175.050 175.050 174.512 0.538 RESID 41 (T): CA 62.668 62.668 62.050 0.618 RESID 41 (T): CB 67.618 67.618 70.770 -3.152 RESID 41 (T): H 8.926 8.926 9.073 -0.147 RESID 42 (D): N 118.764 118.764 119.390 -0.626 RESID 42 (D): HA 4.620 4.620 4.838 -0.218 RESID 42 (D): C 174.637 174.637 173.616 1.021 RESID 42 (D): CA 54.235 54.235 54.070 0.165 RESID 42 (D): CB 44.253 44.253 44.278 -0.025 RESID 42 (D): H 7.513 7.513 7.683 -0.170 RESID 43 (C): N 123.632 123.632 123.049 0.583 RESID 43 (C): HA 4.842 4.842 5.373 -0.531 RESID 43 (C): C 171.885 171.885 172.302 -0.417 RESID 43 (C): CA 59.376 59.376 57.947 1.429 RESID 43 (C): CB 26.377 26.377 30.764 -4.387 RESID 43 (C): H 8.436 8.436 8.549 -0.113 RESID 44 (V): N 126.787 126.787 126.025 0.762 RESID 44 (V): HA 4.576 4.576 4.507 0.069 RESID 44 (V): C 173.371 173.371 173.499 -0.128 RESID 44 (V): CA 60.151 60.151 60.754 -0.603 RESID 44 (V): CB 36.424 36.424 35.510 0.914 RESID 44 (V): H 8.737 8.737 8.950 -0.213 RESID 45 (V): N 125.522 125.522 128.260 -2.738 RESID 45 (V): HA 3.711 3.711 3.912 -0.201 RESID 45 (V): C 176.674 176.674 175.420 1.254 RESID 45 (V): CA 62.509 62.509 61.498 1.011 RESID 45 (V): CB 33.175 33.175 32.809 0.366 RESID 45 (V): H 8.269 8.269 8.392 -0.123 RESID 46 (M): N 126.833 126.833 127.320 -0.487 RESID 46 (M): HA 4.441 4.441 4.320 0.121 RESID 46 (M): C 175.413 175.413 174.781 0.632 RESID 46 (M): CA 54.852 54.852 54.442 0.410 RESID 46 (M): CB 30.454 30.454 29.753 0.701 RESID 46 (M): H 8.445 8.445 8.241 0.204 RESID 47 (R): N 120.697 120.697 123.288 -2.591 RESID 47 (R): HA 4.838 4.838 4.699 0.139 RESID 47 (R): CA 54.308 54.308 54.531 -0.223 RESID 47 (R): CB 34.048 34.048 32.355 1.693 RESID 47 (R): H 8.308 8.308 7.870 0.438 RESID 48 (D): N 125.146 125.146 121.524 3.622 RESID 48 (D): HA 4.686 4.686 4.906 -0.220 RESID 48 (D): C 176.046 176.046 176.222 -0.176 RESID 48 (D): CA 52.106 52.106 51.907 0.199 RESID 48 (D): CB 42.878 42.878 42.108 0.770 RESID 48 (D): H 8.577 8.577 8.320 0.257 RESID 49 (P): HA 4.310 4.310 4.247 0.063 RESID 49 (P): C 177.166 177.166 177.854 -0.688 RESID 49 (P): CA 64.584 64.584 64.818 -0.234 RESID 49 (P): CB 32.136 32.136 32.139 -0.003 RESID 50 (N): N 115.474 115.474 117.329 -1.855 RESID 50 (N): HA 4.723 4.723 4.666 0.057 RESID 50 (N): C 176.642 176.642 176.986 -0.344 RESID 50 (N): CA 55.444 55.444 56.008 -0.564 RESID 50 (N): CB 39.455 39.455 39.346 0.109 RESID 50 (N): H 8.560 8.560 8.822 -0.262 RESID 51 (T): N 108.788 108.788 110.400 -1.612 RESID 51 (T): HA 4.264 4.264 4.399 -0.136 RESID 51 (T): C 176.018 176.018 174.824 1.194 RESID 51 (T): CA 62.063 62.063 62.571 -0.508 RESID 51 (T): CB 70.768 70.768 69.895 0.872 RESID 51 (T): H 8.277 8.277 7.828 0.449 RESID 52 (K): N 114.615 114.615 116.045 -1.430 RESID 52 (K): HA 3.917 3.917 3.990 -0.073 RESID 52 (K): C 175.376 175.376 175.035 0.341 RESID 52 (K): CA 57.902 57.902 57.162 0.740 RESID 52 (K): CB 29.293 29.293 29.532 -0.239 RESID 52 (K): H 8.091 8.091 8.175 -0.084 RESID 53 (R): N 120.395 120.395 117.502 2.893 RESID 53 (R): HA 4.169 4.169 4.499 -0.330 RESID 53 (R): C 176.619 176.619 175.245 1.374 RESID 53 (R): CA 56.233 56.233 52.835 3.398 RESID 53 (R): CB 31.045 31.045 31.851 -0.806 RESID 53 (R): H 7.847 7.847 7.395 0.452 RESID 54 (S): N 116.987 116.987 115.352 1.635 RESID 54 (S): HA 4.186 4.186 4.118 0.068 RESID 54 (S): C 175.755 175.755 175.023 0.732 RESID 54 (S): CA 58.559 58.559 58.456 0.103 RESID 54 (S): CB 63.922 63.922 63.443 0.479 RESID 54 (S): H 8.810 8.810 7.821 0.989 RESID 55 (R): N 123.427 123.427 126.800 -3.373 RESID 55 (R): HA 4.403 4.403 4.417 -0.014 RESID 55 (R): C 177.962 177.962 176.903 1.059 RESID 55 (R): CA 56.096 56.096 55.425 0.671 RESID 55 (R): CB 31.294 31.294 30.547 0.747 RESID 55 (R): H 8.976 8.976 8.515 0.461 RESID 56 (G): N 107.308 107.308 107.356 -0.048 RESID 56 (G): C 171.856 171.856 173.485 -1.629 RESID 56 (G): CA 45.669 45.669 45.411 0.258 RESID 56 (G): H 9.375 9.375 8.091 1.284 RESID 57 (F): N 112.537 112.537 115.090 -2.553 RESID 57 (F): HA 5.201 5.201 5.413 -0.212 RESID 57 (F): C 172.646 172.646 172.991 -0.345 RESID 57 (F): CA 54.918 54.918 55.202 -0.284 RESID 57 (F): CB 41.743 41.743 41.032 0.710 RESID 57 (F): H 7.044 7.044 7.120 -0.076 RESID 58 (G): N 106.816 106.816 106.612 0.204 RESID 58 (G): C 169.931 169.931 171.125 -1.194 RESID 58 (G): CA 45.304 45.304 44.387 0.917 RESID 58 (G): H 8.345 8.345 8.303 0.042 RESID 59 (F): N 115.179 115.179 115.462 -0.283 RESID 59 (F): HA 5.645 5.645 5.572 0.073 RESID 59 (F): C 174.929 174.929 174.308 0.621 RESID 59 (F): CA 56.541 56.541 56.258 0.284 RESID 59 (F): CB 43.984 43.984 43.774 0.210 RESID 59 (F): H 8.903 8.903 8.673 0.230 RESID 60 (V): N 115.310 115.310 116.792 -1.482 RESID 60 (V): HA 4.540 4.540 4.823 -0.283 RESID 60 (V): C 173.246 173.246 174.799 -1.553 RESID 60 (V): CA 59.421 59.421 60.043 -0.622 RESID 60 (V): CB 34.678 34.678 33.220 1.458 RESID 60 (V): H 8.569 8.569 8.964 -0.395 RESID 61 (T): N 120.158 120.158 123.742 -3.584 RESID 61 (T): HA 5.068 5.068 4.877 0.191 RESID 61 (T): C 173.985 173.985 173.968 0.017 RESID 61 (T): CA 61.033 61.033 62.157 -1.123 RESID 61 (T): CB 70.114 70.114 69.633 0.481 RESID 61 (T): H 8.180 8.180 8.985 -0.805 RESID 62 (Y): N 125.280 125.280 126.949 -1.669 RESID 62 (Y): HA 5.357 5.357 4.846 0.511 RESID 62 (Y): C 176.696 176.696 177.190 -0.494 RESID 62 (Y): CA 58.297 58.297 58.660 -0.363 RESID 62 (Y): CB 42.217 42.217 40.084 2.133 RESID 62 (Y): H 8.407 8.407 9.151 -0.744 RESID 63 (A): N 121.648 121.648 124.530 -2.882 RESID 63 (A): HA 4.052 4.052 4.290 -0.238 RESID 63 (A): C 178.252 178.252 176.858 1.394 RESID 63 (A): CA 55.269 55.269 54.855 0.414 RESID 63 (A): CB 19.068 19.068 19.407 -0.339 RESID 63 (A): H 8.749 8.749 8.951 -0.202 RESID 64 (T): N 105.238 105.238 110.990 -5.752 RESID 64 (T): HA 4.902 4.902 4.595 0.307 RESID 64 (T): C 174.667 174.667 174.581 0.086 RESID 64 (T): CA 59.184 59.184 60.806 -1.622 RESID 64 (T): CB 73.193 73.193 71.982 1.211 RESID 64 (T): H 7.992 7.992 7.588 0.404 RESID 65 (V): N 120.939 120.939 123.301 -2.362 RESID 65 (V): HA 3.670 3.670 3.760 -0.090 RESID 65 (V): C 177.446 177.446 176.854 0.592 RESID 65 (V): CA 65.535 65.535 64.965 0.570 RESID 65 (V): CB 31.538 31.538 32.044 -0.506 RESID 65 (V): H 8.968 8.968 8.966 0.002 RESID 66 (E): N 120.818 120.818 118.646 2.172 RESID 66 (E): HA 4.045 4.045 4.037 0.008 RESID 66 (E): C 180.056 180.056 178.394 1.662 RESID 66 (E): CA 60.430 60.430 59.834 0.596 RESID 66 (E): CB 28.909 28.909 28.697 0.212 RESID 66 (E): H 8.686 8.686 8.598 0.088 RESID 67 (E): N 120.729 120.729 118.811 1.918 RESID 67 (E): HA 3.853 3.853 4.032 -0.179 RESID 67 (E): C 177.040 177.040 178.532 -1.492 RESID 67 (E): CA 59.391 59.391 58.681 0.710 RESID 67 (E): CB 29.590 29.590 28.893 0.697 RESID 67 (E): H 7.487 7.487 7.513 -0.026 RESID 68 (V): N 118.408 118.408 119.901 -1.493 RESID 68 (V): HA 3.165 3.165 3.144 0.021 RESID 68 (V): C 178.293 178.293 177.375 0.918 RESID 68 (V): CA 66.391 66.391 66.491 -0.100 RESID 68 (V): CB 31.092 31.092 31.621 -0.529 RESID 68 (V): H 6.882 6.882 7.092 -0.210 RESID 69 (D): N 119.356 119.356 119.866 -0.510 RESID 69 (D): HA 4.128 4.128 4.275 -0.147 RESID 69 (D): C 178.765 178.765 178.222 0.543 RESID 69 (D): CA 57.394 57.394 57.692 -0.298 RESID 69 (D): CB 39.879 39.879 41.016 -1.137 RESID 69 (D): H 8.109 8.109 7.594 0.515 RESID 70 (A): N 123.031 123.031 121.368 1.663 RESID 70 (A): HA 4.070 4.070 4.007 0.063 RESID 70 (A): C 180.518 180.518 179.366 1.152 RESID 70 (A): CA 55.209 55.209 55.167 0.042 RESID 70 (A): CB 18.104 18.104 18.319 -0.215 RESID 70 (A): H 7.736 7.736 8.299 -0.563 RESID 71 (A): N 121.446 121.446 118.705 2.741 RESID 71 (A): HA 3.034 3.034 3.876 -0.842 RESID 71 (A): C 182.248 182.248 179.427 2.821 RESID 71 (A): CA 55.251 55.251 54.618 0.633 RESID 71 (A): CB 17.976 17.976 18.369 -0.393 RESID 71 (A): H 8.101 8.101 7.243 0.858 RESID 72 (M): N 118.027 118.027 118.637 -0.610 RESID 72 (M): HA 4.430 4.430 4.112 0.318 RESID 72 (M): C 179.409 179.409 178.421 0.988 RESID 72 (M): CA 56.379 56.379 58.812 -2.433 RESID 72 (M): CB 30.498 30.498 31.912 -1.414 RESID 72 (M): H 8.681 8.681 7.547 1.134 RESID 73 (N): N 119.415 119.415 117.703 1.712 RESID 73 (N): HA 4.627 4.627 4.526 0.101 RESID 73 (N): C 175.014 175.014 177.139 -2.125 RESID 73 (N): CA 54.323 54.323 55.903 -1.580 RESID 73 (N): CB 38.468 38.468 38.210 0.258 RESID 73 (N): H 8.096 8.096 8.206 -0.110 RESID 74 (A): N 122.253 122.253 122.015 0.238 RESID 74 (A): HA 4.299 4.299 4.093 0.206 RESID 74 (A): C 175.305 175.305 177.077 -1.772 RESID 74 (A): CA 51.273 51.273 52.046 -0.773 RESID 74 (A): CB 18.922 18.922 18.613 0.309 RESID 74 (A): H 6.966 6.966 7.341 -0.375 RESID 75 (R): N 116.833 116.833 120.045 -3.212 RESID 75 (R): HA 3.608 3.608 4.070 -0.462 RESID 75 (R): CA 55.086 55.086 55.176 -0.090 RESID 75 (R): CB 30.199 30.199 29.743 0.456 RESID 75 (R): H 6.749 6.749 7.188 -0.439 RESID 76 (P): HA 4.434 4.434 4.572 -0.138 RESID 76 (P): C 175.590 175.590 175.553 0.037 RESID 76 (P): CA 61.614 61.614 62.655 -1.041 RESID 76 (P): CB 34.982 34.982 33.148 1.834 RESID 77 (H): N 122.039 122.039 118.584 3.455 RESID 77 (H): HA 4.559 4.559 4.954 -0.395 RESID 77 (H): C 173.137 173.137 174.146 -1.009 RESID 77 (H): CA 56.231 56.231 55.586 0.645 RESID 77 (H): CB 32.909 32.909 34.216 -1.307 RESID 77 (H): H 9.384 9.384 8.352 1.032 RESID 78 (K): N 125.607 125.607 123.549 2.058 RESID 78 (K): HA 4.939 4.939 5.157 -0.218 RESID 78 (K): C 174.858 174.858 174.827 0.031 RESID 78 (K): CA 54.755 54.755 55.304 -0.549 RESID 78 (K): CB 33.475 33.475 34.269 -0.794 RESID 78 (K): H 8.485 8.485 8.632 -0.147 RESID 79 (V): N 124.596 124.596 125.484 -0.888 RESID 79 (V): HA 3.955 3.955 4.077 -0.122 RESID 79 (V): C 176.295 176.295 175.908 0.387 RESID 79 (V): CA 60.737 60.737 60.692 0.045 RESID 79 (V): CB 33.249 33.249 32.509 0.740 RESID 79 (V): H 8.581 8.581 8.208 0.373 RESID 80 (D): N 128.668 128.668 126.778 1.890 RESID 80 (D): HA 4.228 4.228 4.304 -0.076 RESID 80 (D): C 175.744 175.744 176.007 -0.263 RESID 80 (D): CA 55.882 55.882 54.977 0.905 RESID 80 (D): CB 39.692 39.692 40.465 -0.773 RESID 80 (D): H 9.553 9.553 9.324 0.229 RESID 81 (G): N 101.527 101.527 103.738 -2.211 RESID 81 (G): C 173.560 173.560 173.766 -0.206 RESID 81 (G): CA 45.445 45.445 45.557 -0.112 RESID 81 (G): H 8.488 8.488 8.572 -0.084 RESID 82 (R): N 120.493 120.493 119.640 0.853 RESID 82 (R): HA 4.640 4.640 4.636 0.004 RESID 82 (R): C 174.512 174.512 174.587 -0.075 RESID 82 (R): CA 53.161 53.161 54.361 -1.200 RESID 82 (R): CB 32.507 32.507 33.403 -0.896 RESID 82 (R): H 7.555 7.555 7.441 0.114 RESID 83 (V): N 124.855 124.855 126.257 -1.402 RESID 83 (V): HA 4.501 4.501 4.530 -0.029 RESID 83 (V): C 176.701 176.701 174.820 1.881 RESID 83 (V): CA 63.290 63.290 61.599 1.691 RESID 83 (V): CB 30.867 30.867 32.390 -1.523 RESID 83 (V): H 8.633 8.633 8.596 0.037 RESID 84 (V): N 122.944 122.944 126.075 -3.131 RESID 84 (V): HA 4.667 4.667 4.964 -0.297 RESID 84 (V): C 174.969 174.969 174.152 0.817 RESID 84 (V): CA 59.499 59.499 59.264 0.235 RESID 84 (V): CB 32.761 32.761 34.906 -2.145 RESID 84 (V): H 8.391 8.391 8.717 -0.326 RESID 85 (E): N 120.907 120.907 122.486 -1.579 RESID 85 (E): HA 5.087 5.087 4.980 0.107 RESID 85 (E): CA 52.949 52.949 52.271 0.678 RESID 85 (E): CB 31.367 31.367 32.395 -1.028 RESID 85 (E): H 8.681 8.681 9.048 -0.367 RESID 86 (P): HA 5.383 5.383 4.947 0.436 RESID 86 (P): C 175.908 175.908 175.969 -0.061 RESID 86 (P): CA 61.444 61.444 62.737 -1.293 RESID 86 (P): CB 32.657 32.657 32.511 0.145 RESID 87 (K): N 121.252 121.252 120.812 0.440 RESID 87 (K): HA 4.688 4.688 5.040 -0.352 RESID 87 (K): C 175.676 175.676 175.718 -0.042 RESID 87 (K): CA 55.101 55.101 53.723 1.378 RESID 87 (K): CB 36.608 36.608 36.636 -0.028 RESID 87 (K): H 9.397 9.397 8.779 0.618 RESID 88 (R): N 123.272 123.272 121.769 1.503 RESID 88 (R): HA 4.375 4.375 4.418 -0.043 RESID 88 (R): C 177.011 177.011 176.316 0.695 RESID 88 (R): CA 57.209 57.209 55.777 1.432 RESID 88 (R): CB 30.452 30.452 30.306 0.146 RESID 88 (R): H 8.940 8.940 8.856 0.084 RESID 89 (A): N 126.260 126.260 131.042 -4.782 RESID 89 (A): HA 4.259 4.259 4.495 -0.236 RESID 89 (A): C 177.452 177.452 177.303 0.149 RESID 89 (A): CA 53.712 53.712 52.554 1.158 RESID 89 (A): CB 18.824 18.824 18.520 0.304 RESID 89 (A): H 8.424 8.424 8.175 0.249 RESID 90 (V): N 115.835 115.835 124.232 -8.397 RESID 90 (V): HA 4.182 4.182 3.877 0.305 RESID 90 (V): C 175.397 175.397 175.970 -0.573 RESID 90 (V): CA 61.516 61.516 63.062 -1.546 RESID 90 (V): CB 33.448 33.448 31.991 1.457 RESID 90 (V): H 7.892 7.892 7.847 0.045 RESID 91 (S): N 119.224 119.224 120.538 -1.314 RESID 91 (S): HA 4.420 4.420 4.517 -0.097 RESID 91 (S): CA 57.888 57.888 57.244 0.644 RESID 91 (S): CB 63.788 63.788 65.040 -1.252 RESID 91 (S): H 8.327 8.327 8.866 -0.539 RESID 92 (R): HA 4.231 4.231 4.066 0.166 RESID 92 (R): C 176.651 176.651 177.417 -0.766 RESID 92 (R): CA 56.671 56.671 58.859 -2.188 RESID 92 (R): CB 30.776 30.776 30.048 0.728 RESID 92 (R): H 8.425 8.425 8.861 -0.436 RESID 93 (E): N 121.483 121.483 117.998 3.485 RESID 93 (E): HA 4.181 4.181 4.080 0.101 RESID 93 (E): C 176.605 176.605 178.137 -1.532 RESID 93 (E): CA 57.185 57.185 59.122 -1.937 RESID 93 (E): CB 30.015 30.015 29.379 0.636 RESID 93 (E): H 8.503 8.503 8.446 0.057 RESID 94 (D): N 121.305 121.305 116.578 4.727 RESID 94 (D): HA 4.540 4.540 4.449 0.091 RESID 94 (D): C 176.744 176.744 177.094 -0.350 RESID 94 (D): CA 54.678 54.678 55.510 -0.832 RESID 94 (D): CB 41.183 41.183 39.641 1.542 RESID 94 (D): H 8.229 8.229 8.595 -0.366 RESID 95 (S): N 115.787 115.787 113.659 2.128 RESID 95 (S): HA 4.286 4.286 4.333 -0.047 RESID 95 (S): C 174.602 174.602 174.616 -0.014 RESID 95 (S): CA 58.957 58.957 58.895 0.062 RESID 95 (S): CB 64.524 64.524 63.439 1.085 RESID 95 (S): H 8.109 8.109 7.620 0.489 RESID 96 (Q): N 120.796 120.796 120.966 -0.170 RESID 96 (Q): HA 4.297 4.297 4.043 0.254 RESID 96 (Q): C 175.742 175.742 176.246 -0.504 RESID 96 (Q): CA 55.721 55.721 57.944 -2.223 RESID 96 (Q): CB 29.313 29.313 28.938 0.375 RESID 96 (Q): H 8.161 8.161 7.349 0.812 RESID 97 (R): N 122.462 122.462 119.517 2.945 RESID 97 (R): HA 4.552 4.552 4.538 0.014 RESID 97 (R): CA 54.096 54.096 52.551 1.545 RESID 97 (R): CB 30.115 30.115 29.078 1.037 RESID 97 (R): H 8.029 8.029 8.248 -0.219 RESID 98 (P): HA 4.362 4.362 4.383 -0.021 RESID 98 (P): C 177.715 177.715 177.091 0.624 RESID 98 (P): CA 63.592 63.592 63.338 0.254 RESID 98 (P): CB 31.955 31.955 31.987 -0.032 RESID 99 (G): N 109.572 109.572 109.572 0.000 RESID 99 (G): C 174.356 174.356 174.433 -0.077 RESID 99 (G): CA 45.395 45.395 45.356 0.039 RESID 99 (G): H 8.516 8.516 8.437 0.079 RESID 100 (A): N 123.418 123.418 121.822 1.596 RESID 100 (A): HA 4.141 4.141 3.818 0.323 RESID 100 (A): CA 53.160 53.160 54.171 -1.011 RESID 100 (A): CB 19.185 19.185 18.941 0.244 RESID 100 (A): H 8.015 8.015 7.556 0.459 RESID 101 (H): HA 4.502 4.502 4.283 0.219 RESID 101 (H): C 175.102 175.102 174.602 0.500 RESID 101 (H): CA 56.309 56.309 55.380 0.929 RESID 101 (H): CB 30.450 30.450 29.030 1.420 RESID 102 (L): N 122.495 122.495 118.434 4.061 RESID 102 (L): HA 4.263 4.263 4.364 -0.101 RESID 102 (L): C 177.020 177.020 176.692 0.328 RESID 102 (L): CA 54.934 54.934 54.358 0.576 RESID 102 (L): CB 42.414 42.414 43.340 -0.926 RESID 102 (L): H 7.774 7.774 7.500 0.274 RESID 103 (T): N 115.720 115.720 117.619 -1.899 RESID 103 (T): HA 4.220 4.220 4.097 0.123 RESID 103 (T): C 174.185 174.185 173.619 0.566 RESID 103 (T): CA 60.917 60.917 62.406 -1.489 RESID 103 (T): CB 69.340 69.340 67.795 1.545 RESID 103 (T): H 8.001 8.001 8.300 -0.299 RESID 104 (V): N 122.004 122.004 125.539 -3.535 RESID 104 (V): HA 4.330 4.330 4.476 -0.146 RESID 104 (V): C 175.294 175.294 174.587 0.707 RESID 104 (V): CA 61.877 61.877 59.975 1.902 RESID 104 (V): CB 34.220 34.220 34.188 0.032 RESID 104 (V): H 8.191 8.191 7.701 0.490 RESID 105 (K): N 121.406 121.406 127.316 -5.910 RESID 105 (K): HA 4.498 4.498 4.492 0.006 RESID 105 (K): C 173.482 173.482 175.463 -1.981 RESID 105 (K): CA 56.433 56.433 55.893 0.540 RESID 105 (K): CB 33.245 33.245 32.583 0.662 RESID 105 (K): H 8.672 8.672 8.671 0.001 RESID 106 (K): N 121.756 121.756 119.444 2.312 RESID 106 (K): HA 5.623 5.623 5.471 0.152 RESID 106 (K): C 175.153 175.153 175.554 -0.401 RESID 106 (K): CA 54.537 54.537 54.829 -0.292 RESID 106 (K): CB 37.407 37.407 36.154 1.253 RESID 106 (K): H 7.134 7.134 7.737 -0.603 RESID 107 (I): N 115.982 115.982 118.761 -2.779 RESID 107 (I): HA 5.110 5.110 5.272 -0.162 RESID 107 (I): C 174.525 174.525 174.138 0.387 RESID 107 (I): CA 59.009 59.009 59.094 -0.085 RESID 107 (I): CB 40.552 40.552 41.313 -0.762 RESID 107 (I): H 8.948 8.948 8.663 0.285 RESID 108 (F): N 124.182 124.182 124.874 -0.692 RESID 108 (F): HA 4.696 4.696 4.764 -0.068 RESID 108 (F): C 173.422 173.422 173.433 -0.011 RESID 108 (F): CA 56.567 56.567 56.032 0.535 RESID 108 (F): CB 41.596 41.596 41.644 -0.048 RESID 108 (F): H 9.103 9.103 8.960 0.143 RESID 109 (V): N 126.956 126.956 126.757 0.199 RESID 109 (V): HA 4.497 4.497 4.916 -0.419 RESID 109 (V): C 174.097 174.097 174.148 -0.051 RESID 109 (V): CA 60.493 60.493 60.201 0.292 RESID 109 (V): CB 33.266 33.266 33.127 0.139 RESID 109 (V): H 8.338 8.338 8.224 0.114 RESID 110 (G): N 113.617 113.617 112.944 0.673 RESID 110 (G): C 174.325 174.325 173.084 1.241 RESID 110 (G): CA 44.011 44.011 43.423 0.588 RESID 110 (G): H 9.173 9.173 8.570 0.603 RESID 111 (G): N 106.411 106.411 108.213 -1.802 RESID 111 (G): CA 46.359 46.359 45.120 1.239 RESID 111 (G): H 8.221 8.221 8.255 -0.034 RESID 116 (T): HA 4.322 4.322 4.709 -0.387 RESID 116 (T): C 173.380 173.380 173.819 -0.439 RESID 116 (T): CA 63.000 63.000 61.772 1.228 RESID 117 (E): N 130.298 130.298 124.577 5.721 RESID 117 (E): HA 4.632 4.632 4.622 0.011 RESID 117 (E): C 177.632 177.632 176.895 0.737 RESID 117 (E): CA 53.853 53.853 54.187 -0.334 RESID 117 (E): CB 32.977 32.977 31.649 1.328 RESID 117 (E): H 11.190 11.190 8.326 2.864 RESID 118 (E): N 122.126 122.126 120.784 1.342 RESID 118 (E): HA 3.627 3.627 3.987 -0.360 RESID 118 (E): C 179.294 179.294 177.784 1.510 RESID 118 (E): CA 61.689 61.689 60.327 1.362 RESID 118 (E): CB 29.075 29.075 29.530 -0.455 RESID 118 (E): H 9.339 9.339 8.824 0.515 RESID 119 (H): N 113.514 113.514 117.208 -3.694 RESID 119 (H): HA 4.265 4.265 4.229 0.036 RESID 119 (H): C 176.566 176.566 177.439 -0.873 RESID 119 (H): CA 58.917 58.917 58.541 0.376 RESID 119 (H): CB 28.187 28.187 29.815 -1.628 RESID 119 (H): H 8.240 8.240 8.006 0.234 RESID 120 (H): N 118.629 118.629 117.801 0.828 RESID 120 (H): HA 4.332 4.332 4.162 0.170 RESID 120 (H): C 179.713 179.713 177.262 2.451 RESID 120 (H): CA 60.310 60.310 58.903 1.407 RESID 120 (H): CB 32.233 32.233 30.148 2.086 RESID 120 (H): H 6.474 6.474 7.528 -1.054 RESID 121 (L): N 117.249 117.249 115.894 1.355 RESID 121 (L): HA 4.179 4.179 4.375 -0.196 RESID 121 (L): C 178.020 178.020 178.575 -0.555 RESID 121 (L): CA 57.924 57.924 57.411 0.513 RESID 121 (L): CB 42.577 42.577 41.403 1.174 RESID 121 (L): H 7.132 7.132 7.703 -0.571 RESID 122 (R): N 121.766 121.766 121.353 0.413 RESID 122 (R): HA 3.741 3.741 4.075 -0.334 RESID 122 (R): C 177.023 177.023 177.958 -0.935 RESID 122 (R): CA 60.508 60.508 60.144 0.364 RESID 122 (R): CB 30.256 30.256 29.928 0.328 RESID 122 (R): H 8.759 8.759 9.027 -0.268 RESID 123 (D): N 116.299 116.299 117.857 -1.558 RESID 123 (D): HA 4.294 4.294 4.443 -0.149 RESID 123 (D): C 178.057 178.057 178.180 -0.123 RESID 123 (D): CA 57.076 57.076 57.209 -0.133 RESID 123 (D): CB 40.572 40.572 40.829 -0.257 RESID 123 (D): H 8.423 8.423 7.848 0.575 RESID 124 (Y): N 115.172 115.172 119.659 -4.487 RESID 124 (Y): HA 4.338 4.338 4.234 0.104 RESID 124 (Y): C 177.688 177.688 177.732 -0.044 RESID 124 (Y): CA 61.660 61.660 61.233 0.428 RESID 124 (Y): CB 39.847 39.847 38.957 0.890 RESID 124 (Y): H 7.212 7.212 7.436 -0.224 RESID 125 (F): N 113.932 113.932 118.018 -4.086 RESID 125 (F): HA 4.515 4.515 4.389 0.126 RESID 125 (F): C 178.209 178.209 178.366 -0.157 RESID 125 (F): CA 63.404 63.404 61.150 2.254 RESID 125 (F): CB 38.614 38.614 38.540 0.074 RESID 125 (F): H 8.802 8.802 8.955 -0.153 RESID 126 (E): N 120.515 120.515 118.889 1.626 RESID 126 (E): HA 4.884 4.884 4.487 0.397 RESID 126 (E): C 177.936 177.936 177.268 0.668 RESID 126 (E): CA 58.560 58.560 58.185 0.375 RESID 126 (E): CB 28.516 28.516 29.323 -0.807 RESID 126 (E): H 8.869 8.869 8.209 0.660 RESID 127 (Q): N 115.855 115.855 116.009 -0.154 RESID 127 (Q): HA 4.055 4.055 4.000 0.055 RESID 127 (Q): C 176.656 176.656 178.224 -1.568 RESID 127 (Q): CA 57.566 57.566 57.861 -0.294 RESID 127 (Q): CB 29.047 29.047 28.701 0.346 RESID 127 (Q): H 7.105 7.105 7.673 -0.568 RESID 128 (Y): N 116.626 116.626 117.198 -0.572 RESID 128 (Y): HA 4.328 4.328 4.341 -0.013 RESID 128 (Y): C 175.596 175.596 175.799 -0.203 RESID 128 (Y): CA 59.492 59.492 60.181 -0.689 RESID 128 (Y): CB 39.539 39.539 39.636 -0.097 RESID 128 (Y): H 7.950 7.950 7.898 0.052 RESID 129 (G): N 107.386 107.386 102.173 5.213 RESID 129 (G): C 170.407 170.407 172.021 -1.614 RESID 129 (G): CA 44.819 44.819 45.207 -0.388 RESID 129 (G): H 7.492 7.492 7.591 -0.099 RESID 130 (K): N 117.786 117.786 120.838 -3.052 RESID 130 (K): HA 4.315 4.315 4.454 -0.139 RESID 130 (K): C 177.097 177.097 175.393 1.704 RESID 130 (K): CA 56.938 56.938 56.283 0.655 RESID 130 (K): CB 33.199 33.199 33.412 -0.213 RESID 130 (K): H 8.135 8.135 8.638 -0.503 RESID 131 (I): N 127.829 127.829 126.527 1.302 RESID 131 (I): HA 3.681 3.681 3.845 -0.164 RESID 131 (I): C 175.841 175.841 176.028 -0.187 RESID 131 (I): CA 61.625 61.625 60.519 1.107 RESID 131 (I): CB 40.441 40.441 39.599 0.842 RESID 131 (I): H 8.917 8.917 8.554 0.363 RESID 132 (E): N 128.437 128.437 127.369 1.068 RESID 132 (E): HA 4.320 4.320 4.352 -0.032 RESID 132 (E): C 176.192 176.192 175.878 0.314 RESID 132 (E): CA 57.816 57.816 58.134 -0.318 RESID 132 (E): CB 31.670 31.670 31.227 0.443 RESID 132 (E): H 9.136 9.136 8.678 0.458 RESID 133 (V): N 115.096 115.096 116.947 -1.851 RESID 133 (V): HA 4.316 4.316 4.228 0.088 RESID 133 (V): C 172.860 172.860 173.630 -0.770 RESID 133 (V): CA 61.258 61.258 61.316 -0.058 RESID 133 (V): CB 35.526 35.526 35.243 0.283 RESID 133 (V): H 7.272 7.272 7.449 -0.177 RESID 134 (I): N 126.870 126.870 125.005 1.865 RESID 134 (I): HA 4.464 4.464 4.417 0.047 RESID 134 (I): C 174.004 174.004 174.986 -0.982 RESID 134 (I): CA 60.904 60.904 60.525 0.379 RESID 134 (I): CB 40.408 40.408 39.550 0.858 RESID 134 (I): H 8.566 8.566 8.476 0.090 RESID 135 (E): N 128.037 128.037 128.725 -0.688 RESID 135 (E): HA 4.642 4.642 4.666 -0.024 RESID 135 (E): C 174.883 174.883 175.287 -0.404 RESID 135 (E): CA 54.640 54.640 55.306 -0.666 RESID 135 (E): CB 33.259 33.259 30.724 2.535 RESID 135 (E): H 9.019 9.019 8.866 0.153 RESID 136 (I): N 126.668 126.668 125.913 0.755 RESID 136 (I): HA 3.898 3.898 4.299 -0.401 RESID 136 (I): C 176.157 176.157 175.000 1.157 RESID 136 (I): CA 61.336 61.336 59.767 1.569 RESID 136 (I): CB 37.397 37.397 37.590 -0.193 RESID 136 (I): H 8.967 8.967 8.648 0.319 RESID 137 (M): N 126.115 126.115 128.851 -2.736 RESID 137 (M): HA 4.679 4.679 4.691 -0.012 RESID 137 (M): C 176.723 176.723 175.217 1.506 RESID 137 (M): CA 55.163 55.163 52.877 2.286 RESID 137 (M): CB 30.841 30.841 30.327 0.514 RESID 137 (M): H 7.656 7.656 8.598 -0.942 RESID 138 (T): N 116.735 116.735 117.099 -0.364 RESID 138 (T): HA 4.746 4.746 5.027 -0.281 RESID 138 (T): C 173.642 173.642 173.666 -0.024 RESID 138 (T): CA 60.385 60.385 59.996 0.389 RESID 138 (T): CB 72.028 72.028 71.258 0.770 RESID 138 (T): H 8.551 8.551 8.092 0.459 RESID 139 (D): N 123.899 123.899 121.706 2.193 RESID 139 (D): HA 4.677 4.677 4.635 0.042 RESID 139 (D): CA 53.728 53.728 53.466 0.262 RESID 139 (D): CB 42.270 42.270 43.138 -0.868 RESID 139 (D): H 8.818 8.818 8.661 0.157 RESID 140 (R): HA 4.037 4.037 4.256 -0.219 RESID 140 (R): C 177.886 177.886 176.142 1.744 RESID 140 (R): CB 29.886 29.886 29.366 0.520 RESID 141 (G): N 107.951 107.951 108.214 -0.263 RESID 141 (G): C 174.861 174.861 175.022 -0.161 RESID 141 (G): CA 46.490 46.490 45.239 1.251 RESID 141 (G): H 8.635 8.635 8.129 0.506 RESID 142 (S): N 114.044 114.044 115.763 -1.719 RESID 142 (S): HA 4.533 4.533 4.642 -0.109 RESID 142 (S): C 176.080 176.080 174.752 1.328 RESID 142 (S): CA 58.429 58.429 57.807 0.622 RESID 142 (S): CB 65.439 65.439 64.331 1.108 RESID 142 (S): H 8.034 8.034 8.663 -0.629 RESID 143 (G): N 112.348 112.348 109.180 3.168 RESID 143 (G): C 173.949 173.949 173.871 0.078 RESID 143 (G): CA 45.703 45.703 45.380 0.323 RESID 143 (G): H 8.363 8.363 7.706 0.657 RESID 144 (K): N 119.966 119.966 119.582 0.384 RESID 144 (K): HA 4.273 4.273 4.312 -0.039 RESID 144 (K): C 176.969 176.969 176.423 0.546 RESID 144 (K): CA 56.145 56.145 54.496 1.649 RESID 144 (K): CB 33.378 33.378 32.965 0.413 RESID 144 (K): H 7.786 7.786 8.028 -0.242 RESID 145 (K): N 123.668 123.668 121.824 1.844 RESID 145 (K): HA 4.187 4.187 4.446 -0.259 RESID 145 (K): C 177.498 177.498 177.343 0.155 RESID 145 (K): CA 57.392 57.392 56.248 1.144 RESID 145 (K): CB 32.577 32.577 31.994 0.583 RESID 145 (K): H 8.968 8.968 8.346 0.622 RESID 146 (R): N 119.700 119.700 124.646 -4.946 RESID 146 (R): HA 4.294 4.294 4.269 0.025 RESID 146 (R): CA 56.365 56.365 56.499 -0.134 RESID 146 (R): CB 30.786 30.786 29.504 1.282 RESID 146 (R): H 8.095 8.095 8.748 -0.653 RESID 147 (G): N 110.572 110.572 106.645 3.927 RESID 147 (G): C 173.384 173.384 173.285 0.099 RESID 147 (G): CA 45.440 45.440 45.187 0.253 RESID 147 (G): H 8.401 8.401 8.524 -0.123 RESID 148 (F): N 114.199 114.199 113.894 0.305 RESID 148 (F): HA 5.194 5.194 5.397 -0.203 RESID 148 (F): C 172.409 172.409 172.738 -0.329 RESID 148 (F): CA 55.282 55.282 55.098 0.184 RESID 148 (F): CB 41.869 41.869 40.840 1.029 RESID 148 (F): H 7.255 7.255 7.060 0.195 RESID 149 (A): N 121.427 121.427 120.016 1.411 RESID 149 (A): HA 4.966 4.966 4.751 0.215 RESID 149 (A): C 174.084 174.084 174.467 -0.383 RESID 149 (A): CA 49.755 49.755 50.727 -0.972 RESID 149 (A): CB 25.094 25.094 22.623 2.471 RESID 149 (A): H 8.786 8.786 8.823 -0.037 RESID 150 (F): N 114.425 114.425 115.875 -1.450 RESID 150 (F): HA 5.874 5.874 5.472 0.402 RESID 150 (F): C 176.196 176.196 174.395 1.801 RESID 150 (F): CA 56.070 56.070 56.903 -0.833 RESID 150 (F): CB 43.251 43.251 44.355 -1.104 RESID 150 (F): H 8.689 8.689 9.089 -0.400 RESID 151 (V): N 122.489 122.489 121.003 1.486 RESID 151 (V): HA 4.375 4.375 4.467 -0.092 RESID 151 (V): C 173.932 173.932 174.791 -0.859 RESID 151 (V): CA 61.454 61.454 61.281 0.173 RESID 151 (V): CB 33.869 33.869 34.458 -0.589 RESID 151 (V): H 8.559 8.559 8.805 -0.246 RESID 152 (T): N 123.112 123.112 123.702 -0.590 RESID 152 (T): HA 4.995 4.995 4.693 0.302 RESID 152 (T): C 174.047 174.047 173.563 0.484 RESID 152 (T): CA 61.931 61.931 62.739 -0.808 RESID 152 (T): CB 69.689 69.689 69.682 0.007 RESID 152 (T): H 8.723 8.723 8.758 -0.035 RESID 153 (F): N 127.746 127.746 126.631 1.115 RESID 153 (F): HA 4.840 4.840 4.535 0.305 RESID 153 (F): C 174.720 174.720 175.075 -0.355 RESID 153 (F): CA 58.098 58.098 58.388 -0.290 RESID 153 (F): CB 41.706 41.706 41.512 0.194 RESID 153 (F): H 9.368 9.368 9.090 0.278 RESID 154 (D): N 118.371 118.371 120.173 -1.802 RESID 154 (D): HA 4.486 4.486 4.577 -0.091 RESID 154 (D): C 175.668 175.668 175.353 0.315 RESID 154 (D): CA 56.114 56.114 56.434 -0.320 RESID 154 (D): CB 42.576 42.576 42.657 -0.081 RESID 154 (D): H 8.196 8.196 8.999 -0.803 RESID 155 (D): N 117.144 117.144 117.040 0.104 RESID 155 (D): HA 4.909 4.909 4.900 0.009 RESID 155 (D): C 176.392 176.392 175.573 0.819 RESID 155 (D): CA 52.615 52.615 52.558 0.057 RESID 155 (D): CB 44.471 44.471 44.066 0.406 RESID 155 (D): H 8.323 8.323 7.695 0.628 RESID 156 (H): N 121.508 121.508 118.784 2.724 RESID 156 (H): HA 4.336 4.336 4.596 -0.260 RESID 156 (H): C 176.855 176.855 176.163 0.692 RESID 156 (H): CA 58.593 58.593 57.327 1.266 RESID 156 (H): CB 29.703 29.703 29.994 -0.291 RESID 156 (H): H 8.492 8.492 8.565 -0.073 RESID 157 (D): N 122.539 122.539 120.155 2.384 RESID 157 (D): HA 4.254 4.254 4.210 0.044 RESID 157 (D): C 178.233 178.233 178.182 0.051 RESID 157 (D): CA 57.047 57.047 57.397 -0.350 RESID 157 (D): CB 40.875 40.875 40.113 0.762 RESID 157 (D): H 8.345 8.345 8.514 -0.169 RESID 158 (S): N 113.623 113.623 114.207 -0.584 RESID 158 (S): HA 3.899 3.899 4.157 -0.258 RESID 158 (S): C 174.750 174.750 175.703 -0.953 RESID 158 (S): CA 61.914 61.914 60.855 1.059 RESID 158 (S): CB 63.088 63.088 62.410 0.679 RESID 158 (S): H 7.424 7.424 7.782 -0.358 RESID 159 (V): N 118.448 118.448 122.726 -4.278 RESID 159 (V): HA 2.913 2.913 3.376 -0.463 RESID 159 (V): C 177.269 177.269 177.246 0.023 RESID 159 (V): CA 66.512 66.512 66.199 0.313 RESID 159 (V): CB 31.395 31.395 31.186 0.209 RESID 159 (V): H 6.484 6.484 7.151 -0.667 RESID 160 (D): N 119.064 119.064 119.386 -0.322 RESID 160 (D): HA 4.275 4.275 4.415 -0.140 RESID 160 (D): C 178.284 178.284 178.755 -0.471 RESID 160 (D): CA 57.798 57.798 57.318 0.480 RESID 160 (D): CB 40.288 40.288 40.990 -0.702 RESID 160 (D): H 7.663 7.663 8.275 -0.612 RESID 161 (K): N 116.568 116.568 119.237 -2.669 RESID 161 (K): HA 4.030 4.030 4.088 -0.058 RESID 161 (K): C 178.205 178.205 178.464 -0.259 RESID 161 (K): CA 58.796 58.796 59.084 -0.288 RESID 161 (K): CB 33.298 33.298 32.513 0.785 RESID 161 (K): H 7.465 7.465 7.604 -0.139 RESID 162 (I): N 119.457 119.457 117.513 1.944 RESID 162 (I): HA 3.241 3.241 3.632 -0.391 RESID 162 (I): C 179.129 179.129 178.023 1.106 RESID 162 (I): CA 65.201 65.201 64.320 0.881 RESID 162 (I): CB 39.170 39.170 38.730 0.440 RESID 162 (I): H 7.367 7.367 7.224 0.143 RESID 163 (V): N 109.705 109.705 116.439 -6.734 RESID 163 (V): HA 4.093 4.093 3.948 0.145 RESID 163 (V): C 176.685 176.685 176.791 -0.106 RESID 163 (V): CA 64.137 64.137 64.926 -0.789 RESID 163 (V): CB 30.720 30.720 31.368 -0.648 RESID 163 (V): H 7.814 7.814 7.700 0.114 RESID 164 (I): N 118.885 118.885 118.818 0.067 RESID 164 (I): HA 3.968 3.968 3.814 0.154 RESID 164 (I): C 176.006 176.006 176.244 -0.238 RESID 164 (I): CA 63.328 63.328 63.841 -0.513 RESID 164 (I): CB 38.136 38.136 38.144 -0.008 RESID 164 (I): H 6.979 6.979 7.351 -0.372 RESID 165 (Q): N 120.509 120.509 117.436 3.073 RESID 165 (Q): HA 4.472 4.472 4.466 0.006 RESID 165 (Q): C 174.808 174.808 175.210 -0.402 RESID 165 (Q): CA 54.743 54.743 54.443 0.300 RESID 165 (Q): CB 30.183 30.183 28.915 1.268 RESID 165 (Q): H 7.490 7.490 7.902 -0.412 RESID 166 (K): N 122.953 122.953 124.120 -1.167 RESID 166 (K): HA 3.992 3.992 3.946 0.046 RESID 166 (K): C 175.496 175.496 175.686 -0.190 RESID 166 (K): CA 59.718 59.718 59.143 0.575 RESID 166 (K): CB 33.115 33.115 33.037 0.078 RESID 166 (K): H 8.085 8.085 8.756 -0.671 RESID 167 (Y): N 114.210 114.210 114.381 -0.171 RESID 167 (Y): HA 5.457 5.457 5.522 -0.065 RESID 167 (Y): C 175.593 175.593 175.755 -0.162 RESID 167 (Y): CA 56.417 56.417 56.745 -0.328 RESID 167 (Y): CB 40.057 40.057 41.136 -1.079 RESID 167 (Y): H 7.740 7.740 7.673 0.067 RESID 168 (H): N 122.617 122.617 122.040 0.577 RESID 168 (H): HA 4.526 4.526 5.092 -0.566 RESID 168 (H): C 174.213 174.213 174.607 -0.394 RESID 168 (H): CA 55.233 55.233 55.171 0.062 RESID 168 (H): CB 34.906 34.906 34.013 0.893 RESID 168 (H): H 9.035 9.035 9.394 -0.359 RESID 169 (T): N 121.981 121.981 120.837 1.144 RESID 169 (T): HA 4.722 4.722 4.683 0.039 RESID 169 (T): C 172.973 172.973 173.936 -0.963 RESID 169 (T): CA 61.620 61.620 62.383 -0.763 RESID 169 (T): CB 68.692 68.692 68.840 -0.148 RESID 169 (T): H 8.784 8.784 8.608 0.176 RESID 170 (V): N 125.540 125.540 127.265 -1.725 RESID 170 (V): HA 3.751 3.751 3.860 -0.109 RESID 170 (V): C 175.997 175.997 175.859 0.138 RESID 170 (V): CA 60.770 60.770 60.501 0.269 RESID 170 (V): CB 34.216 34.216 33.438 0.778 RESID 170 (V): H 8.268 8.268 8.784 -0.516 RESID 171 (N): N 126.811 126.811 126.714 0.097 RESID 171 (N): HA 4.065 4.065 4.235 -0.170 RESID 171 (N): C 174.266 174.266 175.267 -1.001 RESID 171 (N): CA 53.184 53.184 53.625 -0.441 RESID 171 (N): CB 37.436 37.436 37.607 -0.171 RESID 171 (N): H 9.437 9.437 9.075 0.362 RESID 172 (G): N 100.629 100.629 103.410 -2.781 RESID 172 (G): C 173.335 173.335 173.912 -0.577 RESID 172 (G): CA 45.154 45.154 45.260 -0.106 RESID 172 (G): H 8.194 8.194 8.252 -0.058 RESID 173 (H): N 119.555 119.555 120.902 -1.347 RESID 173 (H): HA 4.860 4.860 4.665 0.195 RESID 173 (H): CA 53.723 53.723 54.826 -1.103 RESID 173 (H): CB 31.589 31.589 31.578 0.011 RESID 173 (H): H 7.657 7.657 7.968 -0.311 RESID 174 (N): N 122.936 122.936 125.735 -2.799 RESID 174 (N): HA 4.794 4.794 5.179 -0.385 RESID 174 (N): C 174.918 174.918 174.873 0.045 RESID 174 (N): CA 53.748 53.748 53.319 0.429 RESID 174 (N): CB 38.185 38.185 38.810 -0.625 RESID 174 (N): H 8.828 8.828 8.320 0.508 RESID 175 (C): N 126.425 126.425 122.552 3.873 RESID 175 (C): HA 4.872 4.872 4.757 0.115 RESID 175 (C): C 173.853 173.853 173.868 -0.015 RESID 175 (C): CA 59.380 59.380 56.569 2.811 RESID 175 (C): CB 29.966 29.966 30.778 -0.812 RESID 175 (C): H 9.078 9.078 9.123 -0.045 RESID 176 (E): N 124.488 124.488 122.096 2.392 RESID 176 (E): HA 4.661 4.661 4.820 -0.159 RESID 176 (E): C 175.343 175.343 175.271 0.072 RESID 176 (E): CA 55.296 55.296 55.260 0.036 RESID 176 (E): CB 31.550 31.550 30.937 0.613 RESID 176 (E): H 8.161 8.161 8.856 -0.695 RESID 177 (V): N 122.521 122.521 125.999 -3.478 RESID 177 (V): HA 5.628 5.628 5.480 0.148 RESID 177 (V): C 175.720 175.720 174.391 1.329 RESID 177 (V): CA 59.713 59.713 60.397 -0.684 RESID 177 (V): CB 34.523 34.523 34.727 -0.204 RESID 177 (V): H 8.684 8.684 8.789 -0.105 RESID 178 (R): N 119.915 119.915 123.785 -3.870 RESID 178 (R): HA 4.746 4.746 4.718 0.028 RESID 178 (R): C 175.689 175.689 174.488 1.201 RESID 178 (R): CA 54.212 54.212 54.231 -0.019 RESID 178 (R): CB 34.184 34.184 33.485 0.699 RESID 178 (R): H 8.701 8.701 8.821 -0.120 RESID 179 (K): N 121.001 121.001 121.405 -0.404 RESID 179 (K): HA 4.098 4.098 4.311 -0.213 RESID 179 (K): C 176.026 176.026 176.062 -0.036 RESID 179 (K): CA 59.027 59.027 56.862 2.165 RESID 179 (K): CB 33.377 33.377 31.589 1.788 RESID 179 (K): H 8.990 8.990 8.552 0.438 RESID 180 (A): N 126.810 126.810 128.751 -1.941 RESID 180 (A): HA 4.565 4.565 4.651 -0.086 RESID 180 (A): C 175.318 175.318 175.904 -0.586 RESID 180 (A): CA 51.432 51.432 50.985 0.447 RESID 180 (A): CB 19.201 19.201 20.154 -0.952 RESID 180 (A): H 8.378 8.378 8.569 -0.191 RESID 181 (L): N 122.300 122.300 124.920 -2.620 RESID 181 (L): HA 4.401 4.401 4.654 -0.253 RESID 181 (L): CA 54.737 54.737 53.668 1.069 RESID 181 (L): CB 43.199 43.199 43.810 -0.612 RESID 181 (L): H 8.001 8.001 8.477 -0.476 RESID 182 (S): HA 4.406 4.406 4.428 -0.022 RESID 182 (S): CA 58.100 58.100 57.870 0.230 RESID 182 (S): CB 64.440 64.440 64.900 -0.460 RESID 183 (K): HA 4.101 4.101 3.993 0.108 RESID 183 (K): C 177.343 177.343 178.589 -1.246 RESID 183 (K): CA 57.744 57.744 59.078 -1.333 RESID 183 (K): CB 32.586 32.586 32.024 0.562 RESID 184 (Q): N 120.056 120.056 118.563 1.493 RESID 184 (Q): HA 4.167 4.167 4.452 -0.285 RESID 184 (Q): C 176.718 176.718 178.057 -1.339 RESID 184 (Q): CA 56.981 56.981 58.688 -1.706 RESID 184 (Q): CB 28.990 28.990 28.414 0.576 RESID 184 (Q): H 8.320 8.320 8.657 -0.337 RESID 185 (E): N 121.610 121.610 117.386 4.224 RESID 185 (E): HA 4.132 4.132 4.185 -0.053 RESID 185 (E): C 177.117 177.117 178.031 -0.914 RESID 185 (E): CA 57.234 57.234 57.841 -0.607 RESID 185 (E): CB 30.235 30.235 29.839 0.396 RESID 185 (E): H 8.143 8.143 7.603 0.540 RESID 186 (M): N 120.092 120.092 118.364 1.728 RESID 186 (M): HA 4.289 4.289 4.308 -0.019 RESID 186 (M): C 176.438 176.438 177.026 -0.588 RESID 186 (M): CA 56.069 56.069 57.859 -1.790 RESID 186 (M): CB 32.847 32.847 33.327 -0.480 RESID 186 (M): H 8.195 8.195 7.830 0.365 RESID 187 (A): N 124.104 124.104 120.044 4.060 RESID 187 (A): HA 4.297 4.297 4.441 -0.144 RESID 187 (A): C 178.107 178.107 177.405 0.702 RESID 187 (A): CA 52.912 52.912 52.917 -0.005 RESID 187 (A): CB 19.060 19.060 20.030 -0.970 RESID 187 (A): H 8.060 8.060 7.791 0.269 RESID 188 (S): N 114.374 114.374 112.378 1.996 RESID 188 (S): HA 4.357 4.357 4.550 -0.193 RESID 188 (S): C 174.757 174.757 173.521 1.236 RESID 188 (S): CA 58.598 58.598 56.954 1.644 RESID 188 (S): CB 63.734 63.734 65.272 -1.538 RESID 188 (S): H 8.173 8.173 7.651 0.522 RESID 189 (A): N 125.637 125.637 124.341 1.296 RESID 189 (A): HA 4.246 4.246 4.229 0.017 RESID 189 (A): CA 53.015 53.015 52.815 0.200 RESID 189 (A): CB 19.069 19.069 17.956 1.113 RESID 189 (A): H 8.207 8.207 8.406 -0.199 N HA C CA CB H RESID 6 (S): -3.178 -0.300 ----- 0.173 0.270 0.024 RESID 7 (P): ----- -0.321 1.435 0.592 -1.169 ----- RESID 8 (K): 2.561 -0.140 1.296 -0.138 0.154 -0.178 RESID 9 (E): 0.921 -0.100 ----- 1.013 -0.527 0.542 RESID 10 (P): ----- -0.061 -0.511 1.026 -0.223 ----- RESID 11 (E): 1.878 -0.170 -0.145 0.013 0.919 -0.111 RESID 12 (Q): 0.181 -0.141 0.423 0.287 -0.208 0.279 RESID 13 (L): 0.569 -0.133 -0.749 0.541 -0.182 -0.148 RESID 14 (R): 2.707 -0.095 -2.659 0.211 -1.262 0.185 RESID 15 (K): -2.177 -0.060 ----- 0.137 0.587 -0.833 RESID 16 (L): 0.433 -0.166 0.492 -0.037 0.441 0.497 RESID 17 (F): -1.196 -0.612 0.193 1.084 -0.467 -0.293 RESID 18 (I): -1.203 -0.213 -0.967 1.122 0.246 -0.165 RESID 19 (G): 0.290 ----- 0.739 0.459 ----- -0.650 RESID 20 (G): -3.492 ----- 1.134 1.503 ----- 0.430 RESID 21 (L): -5.185 -0.224 2.076 -0.286 0.231 -0.493 RESID 22 (S): -0.048 -0.548 2.529 -0.047 -2.203 0.724 RESID 23 (F): 7.791 -0.246 0.194 0.799 -1.797 -0.025 RESID 24 (E): -1.240 -0.239 1.720 1.527 -0.308 0.644 RESID 25 (T): 0.207 -0.256 0.110 1.872 -0.725 -0.160 RESID 26 (T): 3.536 -0.118 -0.127 -0.311 0.720 0.181 RESID 27 (D): -0.793 -0.420 0.358 1.167 -0.729 0.074 RESID 28 (E): -2.885 -0.103 0.210 1.063 -0.116 -0.295 RESID 29 (S): 4.215 -0.011 1.366 0.336 ----- 0.809 RESID 30 (L): 2.776 -0.112 0.646 0.440 0.735 0.382 RESID 31 (R): 1.844 -0.020 -0.626 -0.564 0.538 -0.377 RESID 32 (S): -0.034 -0.198 0.588 0.124 -0.195 0.249 RESID 33 (H): -4.680 -0.042 -0.117 0.838 0.817 -0.080 RESID 34 (F): -5.075 -0.384 0.822 2.543 -0.816 0.077 RESID 35 (E): 4.366 0.547 -1.403 -0.787 -0.413 0.545 RESID 36 (Q): -0.426 -0.244 -0.731 0.600 -0.508 -0.544 RESID 37 (W): -2.596 -0.395 -2.919 3.099 -2.400 -0.815 RESID 38 (G): 0.194 ----- -0.889 0.011 ----- -0.516 RESID 39 (T): -2.642 -0.036 -0.543 -1.124 0.566 0.466 RESID 40 (L): -0.727 0.403 0.544 -1.455 -1.037 0.205 RESID 41 (T): 4.084 -0.247 0.538 0.618 -3.152 -0.147 RESID 42 (D): -0.626 -0.218 1.021 0.165 -0.025 -0.170 RESID 43 (C): 0.583 -0.531 -0.417 1.429 -4.387 -0.113 RESID 44 (V): 0.762 0.069 -0.128 -0.603 0.914 -0.213 RESID 45 (V): -2.738 -0.201 1.254 1.011 0.366 -0.123 RESID 46 (M): -0.487 0.121 0.632 0.410 0.701 0.204 RESID 47 (R): -2.591 0.139 ----- -0.223 1.693 0.438 RESID 48 (D): 3.622 -0.220 -0.176 0.199 0.770 0.257 RESID 49 (P): ----- 0.063 -0.688 -0.234 -0.003 ----- RESID 50 (N): -1.855 0.057 -0.344 -0.564 0.109 -0.262 RESID 51 (T): -1.612 -0.136 1.194 -0.508 0.872 0.449 RESID 52 (K): -1.430 -0.073 0.341 0.740 -0.239 -0.084 RESID 53 (R): 2.893 -0.330 1.374 3.398 -0.806 0.452 RESID 54 (S): 1.635 0.068 0.732 0.103 0.479 0.989 RESID 55 (R): -3.373 -0.014 1.059 0.671 0.747 0.461 RESID 56 (G): -0.048 ----- -1.629 0.258 ----- 1.284 RESID 57 (F): -2.553 -0.212 -0.345 -0.284 0.710 -0.076 RESID 58 (G): 0.204 ----- -1.194 0.917 ----- 0.042 RESID 59 (F): -0.283 0.073 0.621 0.284 0.210 0.230 RESID 60 (V): -1.482 -0.283 -1.553 -0.622 1.458 -0.395 RESID 61 (T): -3.584 0.191 0.017 -1.123 0.481 -0.805 RESID 62 (Y): -1.669 0.511 -0.494 -0.363 2.133 -0.744 RESID 63 (A): -2.882 -0.238 1.394 0.414 -0.339 -0.202 RESID 64 (T): -5.752 0.307 0.086 -1.622 1.211 0.404 RESID 65 (V): -2.362 -0.090 0.592 0.570 -0.506 0.002 RESID 66 (E): 2.172 0.008 1.662 0.596 0.212 0.088 RESID 67 (E): 1.918 -0.179 -1.492 0.710 0.697 -0.026 RESID 68 (V): -1.493 0.021 0.918 -0.100 -0.529 -0.210 RESID 69 (D): -0.510 -0.147 0.543 -0.298 -1.137 0.515 RESID 70 (A): 1.663 0.063 1.152 0.042 -0.215 -0.563 RESID 71 (A): 2.741 -0.842 2.821 0.633 -0.393 0.858 RESID 72 (M): -0.610 0.318 0.988 -2.433 -1.414 1.134 RESID 73 (N): 1.712 0.101 -2.125 -1.580 0.258 -0.110 RESID 74 (A): 0.238 0.206 -1.772 -0.773 0.309 -0.375 RESID 75 (R): -3.212 -0.462 ----- -0.090 0.456 -0.439 RESID 76 (P): ----- -0.138 0.037 -1.041 1.834 ----- RESID 77 (H): 3.455 -0.395 -1.009 0.645 -1.307 1.032 RESID 78 (K): 2.058 -0.218 0.031 -0.549 -0.794 -0.147 RESID 79 (V): -0.888 -0.122 0.387 0.045 0.740 0.373 RESID 80 (D): 1.890 -0.076 -0.263 0.905 -0.773 0.229 RESID 81 (G): -2.211 ----- -0.206 -0.112 ----- -0.084 RESID 82 (R): 0.853 0.004 -0.075 -1.200 -0.896 0.114 RESID 83 (V): -1.402 -0.029 1.881 1.691 -1.523 0.037 RESID 84 (V): -3.131 -0.297 0.817 0.235 -2.145 -0.326 RESID 85 (E): -1.579 0.107 ----- 0.678 -1.028 -0.367 RESID 86 (P): ----- 0.436 -0.061 -1.293 0.145 ----- RESID 87 (K): 0.440 -0.352 -0.042 1.378 -0.028 0.618 RESID 88 (R): 1.503 -0.043 0.695 1.432 0.146 0.084 RESID 89 (A): -4.782 -0.236 0.149 1.158 0.304 0.249 RESID 90 (V): -8.397 0.305 -0.573 -1.546 1.457 0.045 RESID 91 (S): -1.314 -0.097 ----- 0.644 -1.252 -0.539 RESID 92 (R): ----- 0.166 -0.766 -2.188 0.728 -0.436 RESID 93 (E): 3.485 0.101 -1.532 -1.937 0.636 0.057 RESID 94 (D): 4.727 0.091 -0.350 -0.832 1.542 -0.366 RESID 95 (S): 2.128 -0.047 -0.014 0.062 1.085 0.489 RESID 96 (Q): -0.170 0.254 -0.504 -2.223 0.375 0.812 RESID 97 (R): 2.945 0.014 ----- 1.545 1.037 -0.219 RESID 98 (P): ----- -0.021 0.624 0.254 -0.032 ----- RESID 99 (G): 0.000 ----- -0.077 0.039 ----- 0.079 RESID 100 (A): 1.596 0.323 ----- -1.011 0.244 0.459 RESID 101 (H): ----- 0.219 0.500 0.929 1.420 ----- RESID 102 (L): 4.061 -0.101 0.328 0.576 -0.926 0.274 RESID 103 (T): -1.899 0.123 0.566 -1.489 1.545 -0.299 RESID 104 (V): -3.535 -0.146 0.707 1.902 0.032 0.490 RESID 105 (K): -5.910 0.006 -1.981 0.540 0.662 0.001 RESID 106 (K): 2.312 0.152 -0.401 -0.292 1.253 -0.603 RESID 107 (I): -2.779 -0.162 0.387 -0.085 -0.762 0.285 RESID 108 (F): -0.692 -0.068 -0.011 0.535 -0.048 0.143 RESID 109 (V): 0.199 -0.419 -0.051 0.292 0.139 0.114 RESID 110 (G): 0.673 ----- 1.241 0.588 ----- 0.603 RESID 111 (G): -1.802 ----- ----- 1.239 ----- -0.034 RESID 116 (T): ----- -0.387 -0.439 1.228 ----- ----- RESID 117 (E): 5.721 0.011 0.737 -0.334 1.328 2.864 RESID 118 (E): 1.342 -0.360 1.510 1.362 -0.455 0.515 RESID 119 (H): -3.694 0.036 -0.873 0.376 -1.628 0.234 RESID 120 (H): 0.828 0.170 2.451 1.407 2.086 -1.054 RESID 121 (L): 1.355 -0.196 -0.555 0.513 1.174 -0.571 RESID 122 (R): 0.413 -0.334 -0.935 0.364 0.328 -0.268 RESID 123 (D): -1.558 -0.149 -0.123 -0.133 -0.257 0.575 RESID 124 (Y): -4.487 0.104 -0.044 0.428 0.890 -0.224 RESID 125 (F): -4.086 0.126 -0.157 2.254 0.074 -0.153 RESID 126 (E): 1.626 0.397 0.668 0.375 -0.807 0.660 RESID 127 (Q): -0.154 0.055 -1.568 -0.294 0.346 -0.568 RESID 128 (Y): -0.572 -0.013 -0.203 -0.689 -0.097 0.052 RESID 129 (G): 5.213 ----- -1.614 -0.388 ----- -0.099 RESID 130 (K): -3.052 -0.139 1.704 0.655 -0.213 -0.503 RESID 131 (I): 1.302 -0.164 -0.187 1.107 0.842 0.363 RESID 132 (E): 1.068 -0.032 0.314 -0.318 0.443 0.458 RESID 133 (V): -1.851 0.088 -0.770 -0.058 0.283 -0.177 RESID 134 (I): 1.865 0.047 -0.982 0.379 0.858 0.090 RESID 135 (E): -0.688 -0.024 -0.404 -0.666 2.535 0.153 RESID 136 (I): 0.755 -0.401 1.157 1.569 -0.193 0.319 RESID 137 (M): -2.736 -0.012 1.506 2.286 0.514 -0.942 RESID 138 (T): -0.364 -0.281 -0.024 0.389 0.770 0.459 RESID 139 (D): 2.193 0.042 ----- 0.262 -0.868 0.157 RESID 140 (R): ----- -0.219 1.744 ----- 0.520 ----- RESID 141 (G): -0.263 ----- -0.161 1.251 ----- 0.506 RESID 142 (S): -1.719 -0.109 1.328 0.622 1.108 -0.629 RESID 143 (G): 3.168 ----- 0.078 0.323 ----- 0.657 RESID 144 (K): 0.384 -0.039 0.546 1.649 0.413 -0.242 RESID 145 (K): 1.844 -0.259 0.155 1.144 0.583 0.622 RESID 146 (R): -4.946 0.025 ----- -0.134 1.282 -0.653 RESID 147 (G): 3.927 ----- 0.099 0.253 ----- -0.123 RESID 148 (F): 0.305 -0.203 -0.329 0.184 1.029 0.195 RESID 149 (A): 1.411 0.215 -0.383 -0.972 2.471 -0.037 RESID 150 (F): -1.450 0.402 1.801 -0.833 -1.104 -0.400 RESID 151 (V): 1.486 -0.092 -0.859 0.173 -0.589 -0.246 RESID 152 (T): -0.590 0.302 0.484 -0.808 0.007 -0.035 RESID 153 (F): 1.115 0.305 -0.355 -0.290 0.194 0.278 RESID 154 (D): -1.802 -0.091 0.315 -0.320 -0.081 -0.803 RESID 155 (D): 0.104 0.009 0.819 0.057 0.406 0.628 RESID 156 (H): 2.724 -0.260 0.692 1.266 -0.291 -0.073 RESID 157 (D): 2.384 0.044 0.051 -0.350 0.762 -0.169 RESID 158 (S): -0.584 -0.258 -0.953 1.059 0.679 -0.358 RESID 159 (V): -4.278 -0.463 0.023 0.313 0.209 -0.667 RESID 160 (D): -0.322 -0.140 -0.471 0.480 -0.702 -0.612 RESID 161 (K): -2.669 -0.058 -0.259 -0.288 0.785 -0.139 RESID 162 (I): 1.944 -0.391 1.106 0.881 0.440 0.143 RESID 163 (V): -6.734 0.145 -0.106 -0.789 -0.648 0.114 RESID 164 (I): 0.067 0.154 -0.238 -0.513 -0.008 -0.372 RESID 165 (Q): 3.073 0.006 -0.402 0.300 1.268 -0.412 RESID 166 (K): -1.167 0.046 -0.190 0.575 0.078 -0.671 RESID 167 (Y): -0.171 -0.065 -0.162 -0.328 -1.079 0.067 RESID 168 (H): 0.577 -0.566 -0.394 0.062 0.893 -0.359 RESID 169 (T): 1.144 0.039 -0.963 -0.763 -0.148 0.176 RESID 170 (V): -1.725 -0.109 0.138 0.269 0.778 -0.516 RESID 171 (N): 0.097 -0.170 -1.001 -0.441 -0.171 0.362 RESID 172 (G): -2.781 ----- -0.577 -0.106 ----- -0.058 RESID 173 (H): -1.347 0.195 ----- -1.103 0.011 -0.311 RESID 174 (N): -2.799 -0.385 0.045 0.429 -0.625 0.508 RESID 175 (C): 3.873 0.115 -0.015 2.811 -0.812 -0.045 RESID 176 (E): 2.392 -0.159 0.072 0.036 0.613 -0.695 RESID 177 (V): -3.478 0.148 1.329 -0.684 -0.204 -0.105 RESID 178 (R): -3.870 0.028 1.201 -0.019 0.699 -0.120 RESID 179 (K): -0.404 -0.213 -0.036 2.165 1.788 0.438 RESID 180 (A): -1.941 -0.086 -0.586 0.447 -0.952 -0.191 RESID 181 (L): -2.620 -0.253 ----- 1.069 -0.612 -0.476 RESID 182 (S): ----- -0.022 ----- 0.230 -0.460 ----- RESID 183 (K): ----- 0.108 -1.246 -1.333 0.562 ----- RESID 184 (Q): 1.493 -0.285 -1.339 -1.706 0.576 -0.337 RESID 185 (E): 4.224 -0.053 -0.914 -0.607 0.396 0.540 RESID 186 (M): 1.728 -0.019 -0.588 -1.790 -0.480 0.365 RESID 187 (A): 4.060 -0.144 0.702 -0.005 -0.970 0.269 RESID 188 (S): 1.996 -0.193 1.236 1.644 -1.538 0.522 RESID 189 (A): 1.296 0.017 ----- 0.200 1.113 -0.199 DATA CS_STAT_INFO N RMS: 2.633 ppm Count: 169 Average Difference: 0.176 +/- 2.635 ppm DATA CS_STAT_INFO HA RMS: 0.258 ppm Count: 195 Average Difference: 0.058 +/- 0.252 ppm DATA CS_STAT_INFO C RMS: 0.973 ppm Count: 165 Average Difference: -0.088 +/- 0.972 ppm DATA CS_STAT_INFO CA RMS: 1.006 ppm Count: 180 Average Difference: -0.210 +/- 0.987 ppm DATA CS_STAT_INFO CB RMS: 0.994 ppm Count: 165 Average Difference: -0.082 +/- 0.993 ppm DATA CS_STAT_INFO HN RMS: 0.489 ppm Count: 170 Average Difference: -0.031 +/- 0.490 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 5 (E): N 122.509 122.509 122.669 -0.160 RESID 5 (E): HA 4.345 4.345 4.407 -0.062 RESID 5 (E): C 176.240 176.240 176.097 0.143 RESID 5 (E): CA 56.190 56.190 56.564 -0.374 RESID 5 (E): CB 30.611 30.611 30.570 0.041 RESID 5 (E): H 8.321 8.321 8.198 0.123 RESID 6 (S): N 118.728 118.728 119.444 -0.716 RESID 6 (S): HA 4.342 4.342 4.582 -0.240 RESID 6 (S): CA 56.305 56.305 56.801 -0.496 RESID 6 (S): CB 63.241 63.241 63.024 0.217 RESID 6 (S): H 8.349 8.349 8.398 -0.049 RESID 7 (P): HA 4.427 4.427 4.374 0.053 RESID 7 (P): C 177.027 177.027 176.584 0.443 RESID 7 (P): CA 63.271 63.271 63.101 0.170 RESID 7 (P): CB 32.111 32.111 32.348 -0.237 RESID 8 (K): N 121.819 121.819 123.364 -1.545 RESID 8 (K): HA 4.290 4.290 4.487 -0.197 RESID 8 (K): C 177.015 177.015 176.130 0.885 RESID 8 (K): CA 56.455 56.455 56.452 0.003 RESID 8 (K): CB 33.341 33.341 32.398 0.943 RESID 8 (K): H 8.445 8.445 8.652 -0.207 RESID 9 (E): N 121.243 121.243 120.122 1.121 RESID 9 (E): HA 4.606 4.606 4.857 -0.251 RESID 9 (E): CA 54.480 54.480 53.308 1.172 RESID 9 (E): CB 29.572 29.572 29.904 -0.332 RESID 9 (E): H 8.313 8.313 7.752 0.561 RESID 10 (P): HA 4.335 4.335 4.599 -0.264 RESID 10 (P): C 177.491 177.491 177.610 -0.119 RESID 10 (P): CA 63.587 63.587 62.184 1.403 RESID 10 (P): CB 32.374 32.374 33.369 -0.995 RESID 11 (E): N 123.071 123.071 121.065 2.006 RESID 11 (E): HA 3.686 3.686 3.911 -0.225 RESID 11 (E): C 177.984 177.984 177.986 -0.002 RESID 11 (E): CA 59.651 59.651 59.911 -0.260 RESID 11 (E): CB 29.819 29.819 28.652 1.167 RESID 11 (E): H 8.692 8.692 8.899 -0.207 RESID 12 (Q): N 116.079 116.079 114.983 1.096 RESID 12 (Q): HA 3.979 3.979 4.149 -0.170 RESID 12 (Q): C 177.579 177.579 176.891 0.688 RESID 12 (Q): CA 58.526 58.526 58.229 0.297 RESID 12 (Q): CB 28.112 28.112 28.124 -0.012 RESID 12 (Q): H 8.647 8.647 8.370 0.277 RESID 13 (L): N 116.530 116.530 117.804 -1.274 RESID 13 (L): HA 4.264 4.264 4.406 -0.142 RESID 13 (L): C 177.080 177.080 177.464 -0.384 RESID 13 (L): CA 55.945 55.945 55.937 0.008 RESID 13 (L): CB 42.317 42.317 42.661 -0.344 RESID 13 (L): H 7.471 7.471 7.652 -0.181 RESID 14 (R): N 116.981 116.981 114.261 2.720 RESID 14 (R): HA 4.417 4.417 4.519 -0.102 RESID 14 (R): C 172.996 172.996 175.778 -2.782 RESID 14 (R): CA 56.067 56.067 55.731 0.336 RESID 14 (R): CB 29.944 29.944 31.196 -1.252 RESID 14 (R): H 7.576 7.576 7.585 -0.009 RESID 15 (K): N 119.990 119.990 122.117 -2.127 RESID 15 (K): HA 5.198 5.198 5.103 0.095 RESID 15 (K): CA 55.301 55.301 55.513 -0.212 RESID 15 (K): CB 35.888 35.888 35.223 0.665 RESID 15 (K): H 6.946 6.946 7.882 -0.936 RESID 16 (L): N 126.081 126.081 123.277 2.804 RESID 16 (L): HA 5.016 5.016 5.404 -0.388 RESID 16 (L): C 176.309 176.309 175.812 0.497 RESID 16 (L): CA 53.334 53.334 52.404 0.930 RESID 16 (L): CB 45.062 45.062 44.507 0.555 RESID 16 (L): H 9.605 9.605 9.039 0.566 RESID 17 (F): N 123.569 123.569 124.978 -1.409 RESID 17 (F): HA 4.585 4.585 5.092 -0.507 RESID 17 (F): C 174.362 174.362 174.181 0.181 RESID 17 (F): CA 57.153 57.153 55.693 1.460 RESID 17 (F): CB 40.603 40.603 41.120 -0.517 RESID 17 (F): H 9.023 9.023 9.380 -0.357 RESID 18 (I): N 126.932 126.932 128.213 -1.281 RESID 18 (I): HA 4.029 4.029 4.234 -0.205 RESID 18 (I): C 173.832 173.832 175.058 -1.226 RESID 18 (I): CA 59.156 59.156 58.075 1.081 RESID 18 (I): CB 36.909 36.909 36.609 0.299 RESID 18 (I): H 8.486 8.486 8.487 -0.001 RESID 19 (G): N 112.953 112.953 112.854 0.099 RESID 19 (G): C 174.426 174.426 173.867 0.559 RESID 19 (G): CA 43.611 43.611 43.176 0.435 RESID 19 (G): H 7.948 7.948 8.828 -0.880 RESID 20 (G): N 107.584 107.584 110.739 -3.155 RESID 20 (G): C 175.563 175.563 174.391 1.172 RESID 20 (G): CA 46.530 46.530 45.121 1.409 RESID 20 (G): H 8.542 8.542 8.144 0.398 RESID 21 (L): N 115.232 115.232 119.419 -4.187 RESID 21 (L): HA 4.025 4.025 4.154 -0.129 RESID 21 (L): C 179.121 179.121 176.361 2.760 RESID 21 (L): CA 54.192 54.192 54.595 -0.403 RESID 21 (L): CB 42.892 42.892 42.498 0.394 RESID 21 (L): H 7.472 7.472 7.850 -0.378 RESID 22 (S): N 114.737 114.737 114.341 0.396 RESID 22 (S): HA 4.125 4.125 4.261 -0.136 RESID 22 (S): C 177.842 177.842 175.612 2.230 RESID 22 (S): CA 57.635 57.635 57.927 -0.292 RESID 22 (S): CB 63.106 63.106 65.107 -2.001 RESID 22 (S): H 9.136 9.136 7.838 1.298 RESID 23 (F): N 128.194 128.194 118.528 9.666 RESID 23 (F): HA 4.307 4.307 4.422 -0.115 RESID 23 (F): C 175.626 175.626 176.048 -0.422 RESID 23 (F): CA 60.205 60.205 59.640 0.565 RESID 23 (F): CB 37.570 37.570 38.767 -1.196 RESID 23 (F): H 9.034 9.034 8.864 0.170 RESID 24 (E): N 116.093 116.093 115.324 0.769 RESID 24 (E): HA 4.255 4.255 4.588 -0.333 RESID 24 (E): C 177.429 177.429 176.288 1.141 RESID 24 (E): CA 56.522 56.522 55.334 1.188 RESID 24 (E): CB 29.980 29.980 30.834 -0.854 RESID 24 (E): H 8.295 8.295 7.712 0.583 RESID 25 (T): N 118.836 118.836 118.217 0.619 RESID 25 (T): HA 4.091 4.091 4.746 -0.655 RESID 25 (T): C 174.238 174.238 174.349 -0.111 RESID 25 (T): CA 64.862 64.862 64.169 0.693 RESID 25 (T): CB 68.584 68.584 69.829 -1.245 RESID 25 (T): H 7.280 7.280 7.374 -0.094 RESID 26 (T): N 119.434 119.434 117.205 2.229 RESID 26 (T): HA 4.484 4.484 4.705 -0.221 RESID 26 (T): C 174.563 174.563 174.833 -0.270 RESID 26 (T): CA 59.361 59.361 59.086 0.275 RESID 26 (T): CB 72.727 72.727 71.649 1.078 RESID 26 (T): H 8.447 8.447 8.258 0.189 RESID 27 (D): N 120.342 120.342 121.107 -0.765 RESID 27 (D): HA 3.920 3.920 4.346 -0.426 RESID 27 (D): C 178.347 178.347 177.611 0.736 RESID 27 (D): CA 58.148 58.148 56.849 1.299 RESID 27 (D): CB 39.954 39.954 40.554 -0.600 RESID 27 (D): H 8.794 8.794 8.874 -0.080 RESID 28 (E): N 116.494 116.494 119.362 -2.868 RESID 28 (E): HA 3.993 3.993 4.181 -0.188 RESID 28 (E): C 178.987 178.987 178.849 0.138 RESID 28 (E): CA 60.281 60.281 58.965 1.316 RESID 28 (E): CB 29.193 29.193 29.358 -0.164 RESID 28 (E): H 8.444 8.444 8.705 -0.261 RESID 29 (S): N 120.532 120.532 116.671 3.861 RESID 29 (S): HA 4.333 4.333 4.343 -0.010 RESID 29 (S): C 178.125 178.125 176.540 1.585 RESID 29 (S): CA 61.720 61.720 61.275 0.445 RESID 29 (S): H 8.384 8.384 7.620 0.764 RESID 30 (L): N 126.754 126.754 123.618 3.136 RESID 30 (L): HA 4.080 4.080 4.164 -0.084 RESID 30 (L): C 178.341 178.341 177.721 0.620 RESID 30 (L): CA 58.073 58.073 57.678 0.395 RESID 30 (L): CB 42.524 42.524 41.776 0.748 RESID 30 (L): H 8.487 8.487 8.262 0.225 RESID 31 (R): N 121.192 121.192 119.044 2.148 RESID 31 (R): HA 3.863 3.863 3.899 -0.036 RESID 31 (R): C 177.765 177.765 178.291 -0.526 RESID 31 (R): CA 59.706 59.706 60.235 -0.529 RESID 31 (R): CB 30.648 30.648 30.121 0.527 RESID 31 (R): H 7.980 7.980 8.184 -0.204 RESID 32 (S): N 112.868 112.868 114.019 -1.151 RESID 32 (S): HA 4.104 4.104 4.110 -0.006 RESID 32 (S): C 176.416 176.416 176.543 -0.127 RESID 32 (S): CA 61.437 61.437 62.284 -0.847 RESID 32 (S): CB 62.933 62.933 63.039 -0.106 RESID 32 (S): H 8.295 8.295 8.281 0.014 RESID 33 (H): N 115.910 115.910 120.995 -5.085 RESID 33 (H): HA 4.346 4.346 4.338 0.008 RESID 33 (H): C 177.510 177.510 177.623 -0.113 RESID 33 (H): CA 60.373 60.373 59.582 0.791 RESID 33 (H): CB 30.776 30.776 29.970 0.806 RESID 33 (H): H 7.406 7.406 7.706 -0.300 RESID 34 (F): N 113.562 113.562 118.645 -5.083 RESID 34 (F): HA 4.526 4.526 4.842 -0.316 RESID 34 (F): C 179.061 179.061 178.334 0.727 RESID 34 (F): CA 64.104 64.104 61.448 2.656 RESID 34 (F): CB 38.379 38.379 38.785 -0.406 RESID 34 (F): H 8.227 8.227 8.140 0.087 RESID 35 (E): N 124.490 124.490 120.112 4.378 RESID 35 (E): HA 4.962 4.962 4.346 0.616 RESID 35 (E): C 176.476 176.476 177.462 -0.986 RESID 35 (E): CA 57.950 57.950 58.996 -1.046 RESID 35 (E): CB 28.690 28.690 29.015 -0.325 RESID 35 (E): H 9.219 9.219 8.716 0.503 RESID 36 (Q): N 116.596 116.596 116.338 0.258 RESID 36 (Q): HA 3.706 3.706 3.968 -0.262 RESID 36 (Q): C 176.486 176.486 177.495 -1.009 RESID 36 (Q): CA 58.206 58.206 57.346 0.860 RESID 36 (Q): CB 27.731 27.731 28.447 -0.716 RESID 36 (Q): H 7.011 7.011 7.474 -0.463 RESID 37 (W): N 114.690 114.690 117.497 -2.807 RESID 37 (W): HA 4.481 4.481 4.886 -0.405 RESID 37 (W): C 173.662 173.662 176.615 -2.953 RESID 37 (W): CA 61.557 61.557 58.502 3.055 RESID 37 (W): CB 29.074 29.074 31.532 -2.458 RESID 37 (W): H 7.017 7.017 7.884 -0.867 RESID 38 (G): N 105.060 105.060 104.315 0.745 RESID 38 (G): C 171.596 171.596 172.609 -1.013 RESID 38 (G): CA 45.545 45.545 45.548 -0.003 RESID 38 (G): H 7.294 7.294 7.841 -0.547 RESID 39 (T): N 117.179 117.179 118.415 -1.236 RESID 39 (T): HA 4.231 4.231 4.357 -0.126 RESID 39 (T): C 173.760 173.760 174.248 -0.488 RESID 39 (T): CA 62.904 62.904 64.260 -1.355 RESID 39 (T): CB 69.813 69.813 68.664 1.149 RESID 39 (T): H 8.770 8.770 8.862 -0.092 RESID 40 (L): N 126.702 126.702 128.190 -1.488 RESID 40 (L): HA 4.943 4.943 4.593 0.350 RESID 40 (L): C 178.358 178.358 176.480 1.878 RESID 40 (L): CA 52.969 52.969 54.213 -1.244 RESID 40 (L): CB 41.893 41.893 42.135 -0.242 RESID 40 (L): H 8.831 8.831 9.497 -0.666 RESID 41 (T): N 117.175 117.175 116.605 0.570 RESID 41 (T): HA 4.197 4.197 4.408 -0.211 RESID 41 (T): C 175.050 175.050 174.775 0.275 RESID 41 (T): CA 62.668 62.668 62.106 0.562 RESID 41 (T): CB 67.618 67.618 69.584 -1.966 RESID 41 (T): H 8.926 8.926 8.993 -0.067 RESID 42 (D): N 118.764 118.764 119.716 -0.952 RESID 42 (D): HA 4.620 4.620 4.843 -0.223 RESID 42 (D): C 174.637 174.637 173.350 1.287 RESID 42 (D): CA 54.235 54.235 54.118 0.117 RESID 42 (D): CB 44.253 44.253 44.166 0.087 RESID 42 (D): H 7.513 7.513 7.787 -0.274 RESID 43 (C): N 123.632 123.632 122.190 1.442 RESID 43 (C): HA 4.842 4.842 5.289 -0.447 RESID 43 (C): C 171.885 171.885 172.398 -0.513 RESID 43 (C): CA 59.376 59.376 58.242 1.134 RESID 43 (C): CB 26.377 26.377 30.184 -3.807 RESID 43 (C): H 8.436 8.436 8.613 -0.177 RESID 44 (V): N 126.787 126.787 126.168 0.619 RESID 44 (V): HA 4.576 4.576 4.460 0.116 RESID 44 (V): C 173.371 173.371 173.405 -0.034 RESID 44 (V): CA 60.151 60.151 61.324 -1.173 RESID 44 (V): CB 36.424 36.424 36.360 0.064 RESID 44 (V): H 8.737 8.737 8.809 -0.072 RESID 45 (V): N 125.522 125.522 128.151 -2.629 RESID 45 (V): HA 3.711 3.711 4.115 -0.404 RESID 45 (V): C 176.674 176.674 174.804 1.870 RESID 45 (V): CA 62.509 62.509 61.835 0.674 RESID 45 (V): CB 33.175 33.175 32.994 0.181 RESID 45 (V): H 8.269 8.269 8.491 -0.222 RESID 46 (M): N 126.833 126.833 129.207 -2.374 RESID 46 (M): HA 4.441 4.441 4.445 -0.004 RESID 46 (M): C 175.413 175.413 174.732 0.681 RESID 46 (M): CA 54.852 54.852 54.260 0.592 RESID 46 (M): CB 30.454 30.454 29.931 0.523 RESID 46 (M): H 8.445 8.445 8.353 0.092 RESID 47 (R): N 120.697 120.697 122.988 -2.291 RESID 47 (R): HA 4.838 4.838 4.674 0.164 RESID 47 (R): CA 54.308 54.308 54.582 -0.274 RESID 47 (R): CB 34.048 34.048 32.353 1.695 RESID 47 (R): H 8.308 8.308 7.769 0.539 RESID 48 (D): N 125.146 125.146 122.077 3.069 RESID 48 (D): HA 4.686 4.686 4.744 -0.058 RESID 48 (D): C 176.046 176.046 177.015 -0.969 RESID 48 (D): CA 52.106 52.106 52.671 -0.565 RESID 48 (D): CB 42.878 42.878 42.485 0.393 RESID 48 (D): H 8.577 8.577 8.519 0.058 RESID 49 (P): HA 4.310 4.310 4.202 0.108 RESID 49 (P): C 177.166 177.166 177.923 -0.757 RESID 49 (P): CA 64.584 64.584 65.134 -0.550 RESID 49 (P): CB 32.136 32.136 32.200 -0.064 RESID 50 (N): N 115.474 115.474 117.179 -1.705 RESID 50 (N): HA 4.723 4.723 4.699 0.024 RESID 50 (N): C 176.642 176.642 177.336 -0.694 RESID 50 (N): CA 55.444 55.444 55.942 -0.498 RESID 50 (N): CB 39.455 39.455 39.468 -0.013 RESID 50 (N): H 8.560 8.560 8.037 0.523 RESID 51 (T): N 108.788 108.788 114.136 -5.348 RESID 51 (T): HA 4.264 4.264 4.371 -0.107 RESID 51 (T): C 176.018 176.018 174.176 1.842 RESID 51 (T): CA 62.063 62.063 63.359 -1.296 RESID 51 (T): CB 70.768 70.768 69.595 1.173 RESID 51 (T): H 8.277 8.277 9.040 -0.763 RESID 52 (K): N 114.615 114.615 116.233 -1.618 RESID 52 (K): HA 3.917 3.917 4.000 -0.083 RESID 52 (K): C 175.376 175.376 174.939 0.437 RESID 52 (K): CA 57.902 57.902 56.889 1.012 RESID 52 (K): CB 29.293 29.293 29.960 -0.667 RESID 52 (K): H 8.091 8.091 8.176 -0.085 RESID 53 (R): N 120.395 120.395 117.193 3.202 RESID 53 (R): HA 4.169 4.169 4.569 -0.400 RESID 53 (R): C 176.619 176.619 176.534 0.085 RESID 53 (R): CA 56.233 56.233 53.277 2.956 RESID 53 (R): CB 31.045 31.045 31.491 -0.446 RESID 53 (R): H 7.847 7.847 7.587 0.260 RESID 54 (S): N 116.987 116.987 117.127 -0.140 RESID 54 (S): HA 4.186 4.186 4.337 -0.151 RESID 54 (S): C 175.755 175.755 175.066 0.689 RESID 54 (S): CA 58.559 58.559 58.001 0.558 RESID 54 (S): CB 63.922 63.922 63.558 0.364 RESID 54 (S): H 8.810 8.810 8.935 -0.125 RESID 55 (R): N 123.427 123.427 127.224 -3.797 RESID 55 (R): HA 4.403 4.403 4.384 0.019 RESID 55 (R): C 177.962 177.962 176.450 1.512 RESID 55 (R): CA 56.096 56.096 55.280 0.816 RESID 55 (R): CB 31.294 31.294 30.131 1.163 RESID 55 (R): H 8.976 8.976 8.226 0.750 RESID 56 (G): N 107.308 107.308 107.184 0.124 RESID 56 (G): C 171.856 171.856 173.563 -1.707 RESID 56 (G): CA 45.669 45.669 45.056 0.613 RESID 56 (G): H 9.375 9.375 7.845 1.530 RESID 57 (F): N 112.537 112.537 114.305 -1.768 RESID 57 (F): HA 5.201 5.201 5.330 -0.129 RESID 57 (F): C 172.646 172.646 173.076 -0.430 RESID 57 (F): CA 54.918 54.918 55.620 -0.702 RESID 57 (F): CB 41.743 41.743 40.796 0.947 RESID 57 (F): H 7.044 7.044 6.947 0.097 RESID 58 (G): N 106.816 106.816 106.217 0.599 RESID 58 (G): C 169.931 169.931 171.336 -1.405 RESID 58 (G): CA 45.304 45.304 44.585 0.719 RESID 58 (G): H 8.345 8.345 8.236 0.109 RESID 59 (F): N 115.179 115.179 115.631 -0.452 RESID 59 (F): HA 5.645 5.645 5.465 0.180 RESID 59 (F): C 174.929 174.929 174.177 0.752 RESID 59 (F): CA 56.541 56.541 56.487 0.054 RESID 59 (F): CB 43.984 43.984 43.878 0.106 RESID 59 (F): H 8.903 8.903 8.714 0.189 RESID 60 (V): N 115.310 115.310 116.564 -1.254 RESID 60 (V): HA 4.540 4.540 4.799 -0.259 RESID 60 (V): C 173.246 173.246 174.941 -1.695 RESID 60 (V): CA 59.421 59.421 60.598 -1.177 RESID 60 (V): CB 34.678 34.678 33.576 1.102 RESID 60 (V): H 8.569 8.569 8.916 -0.347 RESID 61 (T): N 120.158 120.158 123.549 -3.391 RESID 61 (T): HA 5.068 5.068 4.868 0.200 RESID 61 (T): C 173.985 173.985 173.923 0.062 RESID 61 (T): CA 61.033 61.033 61.916 -0.883 RESID 61 (T): CB 70.114 70.114 69.847 0.267 RESID 61 (T): H 8.180 8.180 8.939 -0.759 RESID 62 (Y): N 125.280 125.280 127.340 -2.060 RESID 62 (Y): HA 5.357 5.357 5.031 0.326 RESID 62 (Y): C 176.696 176.696 175.368 1.328 RESID 62 (Y): CA 58.297 58.297 58.740 -0.443 RESID 62 (Y): CB 42.217 42.217 40.249 1.968 RESID 62 (Y): H 8.407 8.407 9.068 -0.661 RESID 63 (A): N 121.648 121.648 120.599 1.049 RESID 63 (A): HA 4.052 4.052 4.383 -0.331 RESID 63 (A): C 178.252 178.252 177.116 1.136 RESID 63 (A): CA 55.269 55.269 53.103 2.166 RESID 63 (A): CB 19.068 19.068 19.914 -0.846 RESID 63 (A): H 8.749 8.749 8.869 -0.120 RESID 64 (T): N 105.238 105.238 111.643 -6.405 RESID 64 (T): HA 4.902 4.902 4.767 0.135 RESID 64 (T): C 174.667 174.667 174.506 0.161 RESID 64 (T): CA 59.184 59.184 61.628 -2.444 RESID 64 (T): CB 73.193 73.193 72.355 0.838 RESID 64 (T): H 7.992 7.992 7.811 0.181 RESID 65 (V): N 120.939 120.939 124.758 -3.819 RESID 65 (V): HA 3.670 3.670 3.750 -0.080 RESID 65 (V): C 177.446 177.446 176.818 0.628 RESID 65 (V): CA 65.535 65.535 65.264 0.271 RESID 65 (V): CB 31.538 31.538 32.413 -0.875 RESID 65 (V): H 8.968 8.968 9.431 -0.463 RESID 66 (E): N 120.818 120.818 118.449 2.369 RESID 66 (E): HA 4.045 4.045 3.851 0.194 RESID 66 (E): C 180.056 180.056 178.908 1.148 RESID 66 (E): CA 60.430 60.430 59.991 0.439 RESID 66 (E): CB 28.909 28.909 28.881 0.028 RESID 66 (E): H 8.686 8.686 8.893 -0.207 RESID 67 (E): N 120.729 120.729 118.188 2.541 RESID 67 (E): HA 3.853 3.853 4.011 -0.158 RESID 67 (E): C 177.040 177.040 178.315 -1.275 RESID 67 (E): CA 59.391 59.391 58.942 0.449 RESID 67 (E): CB 29.590 29.590 29.430 0.160 RESID 67 (E): H 7.487 7.487 7.541 -0.054 RESID 68 (V): N 118.408 118.408 119.301 -0.893 RESID 68 (V): HA 3.165 3.165 3.190 -0.025 RESID 68 (V): C 178.293 178.293 177.532 0.761 RESID 68 (V): CA 66.391 66.391 66.084 0.307 RESID 68 (V): CB 31.092 31.092 31.102 -0.010 RESID 68 (V): H 6.882 6.882 6.957 -0.075 RESID 69 (D): N 119.356 119.356 120.101 -0.745 RESID 69 (D): HA 4.128 4.128 4.215 -0.087 RESID 69 (D): C 178.765 178.765 178.365 0.400 RESID 69 (D): CA 57.394 57.394 57.901 -0.507 RESID 69 (D): CB 39.879 39.879 40.893 -1.014 RESID 69 (D): H 8.109 8.109 7.857 0.252 RESID 70 (A): N 123.031 123.031 121.456 1.575 RESID 70 (A): HA 4.070 4.070 4.063 0.007 RESID 70 (A): C 180.518 180.518 179.387 1.131 RESID 70 (A): CA 55.209 55.209 54.991 0.218 RESID 70 (A): CB 18.104 18.104 18.359 -0.255 RESID 70 (A): H 7.736 7.736 7.763 -0.027 RESID 71 (A): N 121.446 121.446 120.220 1.226 RESID 71 (A): HA 3.034 3.034 3.783 -0.749 RESID 71 (A): C 182.248 182.248 179.694 2.554 RESID 71 (A): CA 55.251 55.251 54.664 0.587 RESID 71 (A): CB 17.976 17.976 18.463 -0.487 RESID 71 (A): H 8.101 8.101 7.330 0.771 RESID 72 (M): N 118.027 118.027 116.803 1.224 RESID 72 (M): HA 4.430 4.430 4.192 0.238 RESID 72 (M): C 179.409 179.409 178.144 1.265 RESID 72 (M): CA 56.379 56.379 58.132 -1.753 RESID 72 (M): CB 30.498 30.498 32.092 -1.594 RESID 72 (M): H 8.681 8.681 8.485 0.196 RESID 73 (N): N 119.415 119.415 118.193 1.222 RESID 73 (N): HA 4.627 4.627 4.608 0.019 RESID 73 (N): C 175.014 175.014 175.989 -0.975 RESID 73 (N): CA 54.323 54.323 55.019 -0.696 RESID 73 (N): CB 38.468 38.468 37.757 0.711 RESID 73 (N): H 8.096 8.096 8.403 -0.307 RESID 74 (A): N 122.253 122.253 121.484 0.769 RESID 74 (A): HA 4.299 4.299 4.323 -0.024 RESID 74 (A): C 175.305 175.305 177.190 -1.885 RESID 74 (A): CA 51.273 51.273 51.492 -0.219 RESID 74 (A): CB 18.922 18.922 19.021 -0.099 RESID 74 (A): H 6.966 6.966 7.352 -0.386 RESID 75 (R): N 116.833 116.833 120.481 -3.648 RESID 75 (R): HA 3.608 3.608 4.089 -0.481 RESID 75 (R): CA 55.086 55.086 55.340 -0.255 RESID 75 (R): CB 30.199 30.199 29.682 0.517 RESID 75 (R): H 6.749 6.749 7.204 -0.455 RESID 76 (P): HA 4.434 4.434 4.507 -0.073 RESID 76 (P): C 175.590 175.590 175.910 -0.320 RESID 76 (P): CA 61.614 61.614 62.808 -1.194 RESID 76 (P): CB 34.982 34.982 33.054 1.928 RESID 77 (H): N 122.039 122.039 117.036 5.003 RESID 77 (H): HA 4.559 4.559 4.885 -0.326 RESID 77 (H): C 173.137 173.137 173.700 -0.563 RESID 77 (H): CA 56.231 56.231 55.562 0.669 RESID 77 (H): CB 32.909 32.909 33.912 -1.003 RESID 77 (H): H 9.384 9.384 8.334 1.050 RESID 78 (K): N 125.607 125.607 123.792 1.815 RESID 78 (K): HA 4.939 4.939 5.276 -0.337 RESID 78 (K): C 174.858 174.858 175.059 -0.201 RESID 78 (K): CA 54.755 54.755 55.593 -0.838 RESID 78 (K): CB 33.475 33.475 34.600 -1.125 RESID 78 (K): H 8.485 8.485 8.659 -0.174 RESID 79 (V): N 124.596 124.596 126.486 -1.890 RESID 79 (V): HA 3.955 3.955 3.977 -0.022 RESID 79 (V): C 176.295 176.295 175.394 0.901 RESID 79 (V): CA 60.737 60.737 61.548 -0.811 RESID 79 (V): CB 33.249 33.249 32.896 0.353 RESID 79 (V): H 8.581 8.581 8.215 0.366 RESID 80 (D): N 128.668 128.668 126.272 2.396 RESID 80 (D): HA 4.228 4.228 4.366 -0.138 RESID 80 (D): C 175.744 175.744 176.355 -0.611 RESID 80 (D): CA 55.882 55.882 55.047 0.835 RESID 80 (D): CB 39.692 39.692 39.331 0.360 RESID 80 (D): H 9.553 9.553 9.356 0.197 RESID 81 (G): N 101.527 101.527 104.133 -2.606 RESID 81 (G): C 173.560 173.560 173.645 -0.085 RESID 81 (G): CA 45.445 45.445 45.418 0.027 RESID 81 (G): H 8.488 8.488 8.633 -0.145 RESID 82 (R): N 120.493 120.493 119.919 0.574 RESID 82 (R): HA 4.640 4.640 4.630 0.010 RESID 82 (R): C 174.512 174.512 174.883 -0.371 RESID 82 (R): CA 53.161 53.161 54.190 -1.028 RESID 82 (R): CB 32.507 32.507 32.897 -0.390 RESID 82 (R): H 7.555 7.555 7.349 0.206 RESID 83 (V): N 124.855 124.855 127.284 -2.429 RESID 83 (V): HA 4.501 4.501 4.363 0.138 RESID 83 (V): C 176.701 176.701 175.628 1.073 RESID 83 (V): CA 63.290 63.290 62.606 0.684 RESID 83 (V): CB 30.867 30.867 31.066 -0.199 RESID 83 (V): H 8.633 8.633 8.623 0.010 RESID 84 (V): N 122.944 122.944 122.301 0.643 RESID 84 (V): HA 4.667 4.667 4.817 -0.150 RESID 84 (V): C 174.969 174.969 174.541 0.428 RESID 84 (V): CA 59.499 59.499 59.269 0.230 RESID 84 (V): CB 32.761 32.761 35.009 -2.248 RESID 84 (V): H 8.391 8.391 8.550 -0.159 RESID 85 (E): N 120.907 120.907 123.524 -2.617 RESID 85 (E): HA 5.087 5.087 4.982 0.105 RESID 85 (E): CA 52.949 52.949 52.401 0.548 RESID 85 (E): CB 31.367 31.367 31.226 0.141 RESID 85 (E): H 8.681 8.681 9.026 -0.345 RESID 86 (P): HA 5.383 5.383 4.630 0.753 RESID 86 (P): C 175.908 175.908 175.966 -0.058 RESID 86 (P): CA 61.444 61.444 62.653 -1.209 RESID 86 (P): CB 32.657 32.657 32.388 0.269 RESID 87 (K): N 121.252 121.252 122.000 -0.748 RESID 87 (K): HA 4.688 4.688 4.970 -0.282 RESID 87 (K): C 175.676 175.676 176.300 -0.624 RESID 87 (K): CA 55.101 55.101 53.400 1.701 RESID 87 (K): CB 36.608 36.608 36.395 0.213 RESID 87 (K): H 9.397 9.397 8.616 0.781 RESID 88 (R): N 123.272 123.272 124.744 -1.472 RESID 88 (R): HA 4.375 4.375 4.270 0.105 RESID 88 (R): C 177.011 177.011 176.313 0.698 RESID 88 (R): CA 57.209 57.209 56.233 0.976 RESID 88 (R): CB 30.452 30.452 30.180 0.272 RESID 88 (R): H 8.940 8.940 9.154 -0.214 RESID 89 (A): N 126.260 126.260 131.613 -5.353 RESID 89 (A): HA 4.259 4.259 4.352 -0.093 RESID 89 (A): C 177.452 177.452 176.754 0.698 RESID 89 (A): CA 53.712 53.712 52.460 1.252 RESID 89 (A): CB 18.824 18.824 18.491 0.334 RESID 89 (A): H 8.424 8.424 8.147 0.277 RESID 90 (V): N 115.835 115.835 124.141 -8.306 RESID 90 (V): HA 4.182 4.182 4.025 0.157 RESID 90 (V): C 175.397 175.397 176.389 -0.992 RESID 90 (V): CA 61.516 61.516 62.461 -0.945 RESID 90 (V): CB 33.448 33.448 33.802 -0.354 RESID 90 (V): H 7.892 7.892 7.858 0.034 RESID 91 (S): N 119.224 119.224 120.873 -1.649 RESID 91 (S): HA 4.420 4.420 4.418 0.002 RESID 91 (S): CA 57.888 57.888 58.614 -0.726 RESID 91 (S): CB 63.788 63.788 64.040 -0.252 RESID 91 (S): H 8.327 8.327 8.675 -0.348 RESID 92 (R): HA 4.231 4.231 3.916 0.315 RESID 92 (R): C 176.651 176.651 178.173 -1.522 RESID 92 (R): CA 56.671 56.671 59.124 -2.453 RESID 92 (R): CB 30.776 30.776 29.753 1.023 RESID 92 (R): H 8.425 8.425 8.840 -0.415 RESID 93 (E): N 121.483 121.483 117.758 3.725 RESID 93 (E): HA 4.181 4.181 4.086 0.095 RESID 93 (E): C 176.605 176.605 178.692 -2.087 RESID 93 (E): CA 57.185 57.185 59.189 -2.004 RESID 93 (E): CB 30.015 30.015 29.299 0.716 RESID 93 (E): H 8.503 8.503 8.239 0.264 RESID 94 (D): N 121.305 121.305 119.355 1.950 RESID 94 (D): HA 4.540 4.540 4.455 0.085 RESID 94 (D): C 176.744 176.744 178.564 -1.820 RESID 94 (D): CA 54.678 54.678 56.255 -1.577 RESID 94 (D): CB 41.183 41.183 40.996 0.187 RESID 94 (D): H 8.229 8.229 7.715 0.514 RESID 95 (S): N 115.787 115.787 114.479 1.308 RESID 95 (S): HA 4.286 4.286 3.893 0.393 RESID 95 (S): C 174.602 174.602 175.266 -0.664 RESID 95 (S): CA 58.957 58.957 60.565 -1.608 RESID 95 (S): CB 64.524 64.524 62.937 1.587 RESID 95 (S): H 8.109 8.109 8.136 -0.027 RESID 96 (Q): N 120.796 120.796 118.768 2.028 RESID 96 (Q): HA 4.297 4.297 4.174 0.123 RESID 96 (Q): C 175.742 175.742 175.930 -0.188 RESID 96 (Q): CA 55.721 55.721 56.393 -0.672 RESID 96 (Q): CB 29.313 29.313 29.317 -0.004 RESID 96 (Q): H 8.161 8.161 7.228 0.933 RESID 97 (R): N 122.462 122.462 120.656 1.806 RESID 97 (R): HA 4.552 4.552 4.573 -0.021 RESID 97 (R): CA 54.096 54.096 52.616 1.480 RESID 97 (R): CB 30.115 30.115 28.788 1.327 RESID 97 (R): H 8.029 8.029 7.723 0.306 RESID 98 (P): HA 4.362 4.362 4.283 0.079 RESID 98 (P): C 177.715 177.715 177.555 0.160 RESID 98 (P): CA 63.592 63.592 63.560 0.032 RESID 98 (P): CB 31.955 31.955 31.038 0.917 RESID 99 (G): N 109.572 109.572 113.125 -3.553 RESID 99 (G): C 174.356 174.356 175.173 -0.817 RESID 99 (G): CA 45.395 45.395 44.685 0.710 RESID 99 (G): H 8.516 8.516 8.649 -0.133 RESID 100 (A): N 123.418 123.418 123.398 0.020 RESID 100 (A): HA 4.141 4.141 3.973 0.168 RESID 100 (A): CA 53.160 53.160 53.926 -0.766 RESID 100 (A): CB 19.185 19.185 18.977 0.208 RESID 100 (A): H 8.015 8.015 7.372 0.643 RESID 101 (H): HA 4.502 4.502 4.602 -0.100 RESID 101 (H): C 175.102 175.102 174.091 1.011 RESID 101 (H): CA 56.309 56.309 54.224 2.085 RESID 101 (H): CB 30.450 30.450 28.698 1.752 RESID 102 (L): N 122.495 122.495 119.589 2.906 RESID 102 (L): HA 4.263 4.263 4.596 -0.333 RESID 102 (L): C 177.020 177.020 176.948 0.072 RESID 102 (L): CA 54.934 54.934 52.974 1.960 RESID 102 (L): CB 42.414 42.414 43.735 -1.321 RESID 102 (L): H 7.774 7.774 7.130 0.644 RESID 103 (T): N 115.720 115.720 117.432 -1.712 RESID 103 (T): HA 4.220 4.220 4.275 -0.055 RESID 103 (T): C 174.185 174.185 173.680 0.505 RESID 103 (T): CA 60.917 60.917 62.334 -1.417 RESID 103 (T): CB 69.340 69.340 68.296 1.044 RESID 103 (T): H 8.001 8.001 8.301 -0.300 RESID 104 (V): N 122.004 122.004 125.550 -3.546 RESID 104 (V): HA 4.330 4.330 4.594 -0.264 RESID 104 (V): C 175.294 175.294 174.581 0.713 RESID 104 (V): CA 61.877 61.877 60.127 1.750 RESID 104 (V): CB 34.220 34.220 34.045 0.175 RESID 104 (V): H 8.191 8.191 7.869 0.322 RESID 105 (K): N 121.406 121.406 127.493 -6.087 RESID 105 (K): HA 4.498 4.498 4.565 -0.067 RESID 105 (K): C 173.482 173.482 175.514 -2.032 RESID 105 (K): CA 56.433 56.433 55.838 0.595 RESID 105 (K): CB 33.245 33.245 32.779 0.466 RESID 105 (K): H 8.672 8.672 8.687 -0.015 RESID 106 (K): N 121.756 121.756 119.657 2.099 RESID 106 (K): HA 5.623 5.623 5.364 0.259 RESID 106 (K): C 175.153 175.153 175.428 -0.275 RESID 106 (K): CA 54.537 54.537 54.893 -0.356 RESID 106 (K): CB 37.407 37.407 35.935 1.472 RESID 106 (K): H 7.134 7.134 7.723 -0.589 RESID 107 (I): N 115.982 115.982 118.648 -2.666 RESID 107 (I): HA 5.110 5.110 5.164 -0.054 RESID 107 (I): C 174.525 174.525 173.829 0.696 RESID 107 (I): CA 59.009 59.009 59.266 -0.257 RESID 107 (I): CB 40.552 40.552 41.604 -1.052 RESID 107 (I): H 8.948 8.948 8.413 0.535 RESID 108 (F): N 124.182 124.182 124.558 -0.376 RESID 108 (F): HA 4.696 4.696 4.615 0.081 RESID 108 (F): C 173.422 173.422 173.298 0.124 RESID 108 (F): CA 56.567 56.567 56.205 0.362 RESID 108 (F): CB 41.596 41.596 41.686 -0.090 RESID 108 (F): H 9.103 9.103 9.081 0.022 RESID 109 (V): N 126.956 126.956 126.911 0.045 RESID 109 (V): HA 4.497 4.497 4.665 -0.168 RESID 109 (V): C 174.097 174.097 174.117 -0.020 RESID 109 (V): CA 60.493 60.493 60.421 0.072 RESID 109 (V): CB 33.266 33.266 32.977 0.289 RESID 109 (V): H 8.338 8.338 8.021 0.317 RESID 110 (G): N 113.617 113.617 113.333 0.284 RESID 110 (G): C 174.325 174.325 173.376 0.949 RESID 110 (G): CA 44.011 44.011 43.295 0.716 RESID 110 (G): H 9.173 9.173 8.530 0.643 RESID 111 (G): N 106.411 106.411 109.580 -3.169 RESID 111 (G): CA 46.359 46.359 45.088 1.271 RESID 111 (G): H 8.221 8.221 8.902 -0.681 RESID 116 (T): HA 4.322 4.322 4.349 -0.027 RESID 116 (T): C 173.380 173.380 174.238 -0.858 RESID 116 (T): CA 63.000 63.000 63.662 -0.662 RESID 117 (E): N 130.298 130.298 126.387 3.911 RESID 117 (E): HA 4.632 4.632 4.458 0.174 RESID 117 (E): C 177.632 177.632 176.615 1.017 RESID 117 (E): CA 53.853 53.853 54.687 -0.834 RESID 117 (E): CB 32.977 32.977 31.634 1.343 RESID 117 (E): H 11.190 11.190 9.144 2.046 RESID 118 (E): N 122.126 122.126 122.288 -0.162 RESID 118 (E): HA 3.627 3.627 3.902 -0.275 RESID 118 (E): C 179.294 179.294 177.943 1.351 RESID 118 (E): CA 61.689 61.689 60.726 0.963 RESID 118 (E): CB 29.075 29.075 29.458 -0.383 RESID 118 (E): H 9.339 9.339 8.652 0.687 RESID 119 (H): N 113.514 113.514 111.427 2.087 RESID 119 (H): HA 4.265 4.265 4.427 -0.162 RESID 119 (H): C 176.566 176.566 177.702 -1.136 RESID 119 (H): CA 58.917 58.917 57.778 1.139 RESID 119 (H): CB 28.187 28.187 28.914 -0.727 RESID 119 (H): H 8.240 8.240 8.233 0.007 RESID 120 (H): N 118.629 118.629 120.581 -1.952 RESID 120 (H): HA 4.332 4.332 4.433 -0.101 RESID 120 (H): C 179.713 179.713 177.278 2.435 RESID 120 (H): CA 60.310 60.310 58.469 1.841 RESID 120 (H): CB 32.233 32.233 30.394 1.839 RESID 120 (H): H 6.474 6.474 7.312 -0.838 RESID 121 (L): N 117.249 117.249 116.230 1.019 RESID 121 (L): HA 4.179 4.179 4.373 -0.194 RESID 121 (L): C 178.020 178.020 178.419 -0.399 RESID 121 (L): CA 57.924 57.924 57.958 -0.034 RESID 121 (L): CB 42.577 42.577 41.196 1.381 RESID 121 (L): H 7.132 7.132 7.661 -0.529 RESID 122 (R): N 121.766 121.766 120.944 0.822 RESID 122 (R): HA 3.741 3.741 4.070 -0.329 RESID 122 (R): C 177.023 177.023 178.019 -0.996 RESID 122 (R): CA 60.508 60.508 60.031 0.477 RESID 122 (R): CB 30.256 30.256 29.837 0.419 RESID 122 (R): H 8.759 8.759 9.039 -0.280 RESID 123 (D): N 116.299 116.299 117.501 -1.202 RESID 123 (D): HA 4.294 4.294 4.637 -0.343 RESID 123 (D): C 178.057 178.057 178.256 -0.199 RESID 123 (D): CA 57.076 57.076 57.339 -0.263 RESID 123 (D): CB 40.572 40.572 40.839 -0.267 RESID 123 (D): H 8.423 8.423 7.892 0.531 RESID 124 (Y): N 115.172 115.172 120.461 -5.289 RESID 124 (Y): HA 4.338 4.338 4.195 0.143 RESID 124 (Y): C 177.688 177.688 177.816 -0.128 RESID 124 (Y): CA 61.660 61.660 61.370 0.290 RESID 124 (Y): CB 39.847 39.847 38.701 1.146 RESID 124 (Y): H 7.212 7.212 7.485 -0.273 RESID 125 (F): N 113.932 113.932 117.849 -3.917 RESID 125 (F): HA 4.515 4.515 4.323 0.192 RESID 125 (F): C 178.209 178.209 178.338 -0.129 RESID 125 (F): CA 63.404 63.404 61.464 1.940 RESID 125 (F): CB 38.614 38.614 38.457 0.157 RESID 125 (F): H 8.802 8.802 8.938 -0.136 RESID 126 (E): N 120.515 120.515 118.864 1.651 RESID 126 (E): HA 4.884 4.884 4.428 0.456 RESID 126 (E): C 177.936 177.936 177.265 0.671 RESID 126 (E): CA 58.560 58.560 58.233 0.327 RESID 126 (E): CB 28.516 28.516 29.283 -0.767 RESID 126 (E): H 8.869 8.869 8.282 0.587 RESID 127 (Q): N 115.855 115.855 115.830 0.025 RESID 127 (Q): HA 4.055 4.055 3.994 0.061 RESID 127 (Q): C 176.656 176.656 177.815 -1.159 RESID 127 (Q): CA 57.566 57.566 57.880 -0.314 RESID 127 (Q): CB 29.047 29.047 28.749 0.298 RESID 127 (Q): H 7.105 7.105 7.665 -0.560 RESID 128 (Y): N 116.626 116.626 116.189 0.437 RESID 128 (Y): HA 4.328 4.328 4.417 -0.089 RESID 128 (Y): C 175.596 175.596 175.702 -0.106 RESID 128 (Y): CA 59.492 59.492 60.034 -0.542 RESID 128 (Y): CB 39.539 39.539 39.839 -0.300 RESID 128 (Y): H 7.950 7.950 7.875 0.075 RESID 129 (G): N 107.386 107.386 102.658 4.728 RESID 129 (G): C 170.407 170.407 172.043 -1.636 RESID 129 (G): CA 44.819 44.819 45.237 -0.418 RESID 129 (G): H 7.492 7.492 7.598 -0.106 RESID 130 (K): N 117.786 117.786 120.897 -3.111 RESID 130 (K): HA 4.315 4.315 4.432 -0.117 RESID 130 (K): C 177.097 177.097 175.419 1.678 RESID 130 (K): CA 56.938 56.938 56.391 0.547 RESID 130 (K): CB 33.199 33.199 33.420 -0.221 RESID 130 (K): H 8.135 8.135 8.616 -0.481 RESID 131 (I): N 127.829 127.829 126.247 1.582 RESID 131 (I): HA 3.681 3.681 3.972 -0.291 RESID 131 (I): C 175.841 175.841 175.941 -0.100 RESID 131 (I): CA 61.625 61.625 60.371 1.254 RESID 131 (I): CB 40.441 40.441 39.849 0.592 RESID 131 (I): H 8.917 8.917 8.522 0.395 RESID 132 (E): N 128.437 128.437 127.547 0.890 RESID 132 (E): HA 4.320 4.320 4.343 -0.023 RESID 132 (E): C 176.192 176.192 175.883 0.309 RESID 132 (E): CA 57.816 57.816 58.086 -0.270 RESID 132 (E): CB 31.670 31.670 31.161 0.509 RESID 132 (E): H 9.136 9.136 8.721 0.415 RESID 133 (V): N 115.096 115.096 117.092 -1.996 RESID 133 (V): HA 4.316 4.316 4.303 0.013 RESID 133 (V): C 172.860 172.860 173.532 -0.672 RESID 133 (V): CA 61.258 61.258 60.880 0.378 RESID 133 (V): CB 35.526 35.526 34.730 0.796 RESID 133 (V): H 7.272 7.272 7.412 -0.140 RESID 134 (I): N 126.870 126.870 124.869 2.001 RESID 134 (I): HA 4.464 4.464 4.384 0.080 RESID 134 (I): C 174.004 174.004 174.805 -0.801 RESID 134 (I): CA 60.904 60.904 60.355 0.549 RESID 134 (I): CB 40.408 40.408 39.827 0.581 RESID 134 (I): H 8.566 8.566 8.453 0.113 RESID 135 (E): N 128.037 128.037 128.938 -0.901 RESID 135 (E): HA 4.642 4.642 4.644 -0.002 RESID 135 (E): C 174.883 174.883 175.021 -0.138 RESID 135 (E): CA 54.640 54.640 55.349 -0.709 RESID 135 (E): CB 33.259 33.259 30.703 2.557 RESID 135 (E): H 9.019 9.019 8.623 0.396 RESID 136 (I): N 126.668 126.668 125.743 0.925 RESID 136 (I): HA 3.898 3.898 4.283 -0.385 RESID 136 (I): C 176.157 176.157 175.048 1.109 RESID 136 (I): CA 61.336 61.336 59.876 1.460 RESID 136 (I): CB 37.397 37.397 37.580 -0.183 RESID 136 (I): H 8.967 8.967 8.591 0.376 RESID 137 (M): N 126.115 126.115 128.663 -2.548 RESID 137 (M): HA 4.679 4.679 4.818 -0.139 RESID 137 (M): C 176.723 176.723 175.033 1.690 RESID 137 (M): CA 55.163 55.163 53.662 1.501 RESID 137 (M): CB 30.841 30.841 31.173 -0.332 RESID 137 (M): H 7.656 7.656 8.626 -0.970 RESID 138 (T): N 116.735 116.735 119.762 -3.027 RESID 138 (T): HA 4.746 4.746 4.733 0.013 RESID 138 (T): C 173.642 173.642 173.181 0.461 RESID 138 (T): CA 60.385 60.385 60.901 -0.516 RESID 138 (T): CB 72.028 72.028 72.126 -0.098 RESID 138 (T): H 8.551 8.551 8.455 0.096 RESID 139 (D): N 123.899 123.899 122.513 1.386 RESID 139 (D): HA 4.677 4.677 4.828 -0.151 RESID 139 (D): CA 53.728 53.728 52.752 0.977 RESID 139 (D): CB 42.270 42.270 42.912 -0.642 RESID 139 (D): H 8.818 8.818 8.561 0.257 RESID 140 (R): HA 4.037 4.037 4.176 -0.139 RESID 140 (R): C 177.886 177.886 177.324 0.562 RESID 140 (R): CB 29.886 29.886 30.487 -0.601 RESID 141 (G): N 107.951 107.951 107.156 0.795 RESID 141 (G): C 174.861 174.861 176.144 -1.283 RESID 141 (G): CA 46.490 46.490 46.076 0.414 RESID 141 (G): H 8.635 8.635 7.975 0.660 RESID 142 (S): N 114.044 114.044 116.486 -2.442 RESID 142 (S): HA 4.533 4.533 4.486 0.047 RESID 142 (S): C 176.080 176.080 175.355 0.725 RESID 142 (S): CA 58.429 58.429 58.652 -0.223 RESID 142 (S): CB 65.439 65.439 63.886 1.553 RESID 142 (S): H 8.034 8.034 8.950 -0.916 RESID 143 (G): N 112.348 112.348 108.426 3.922 RESID 143 (G): C 173.949 173.949 173.381 0.568 RESID 143 (G): CA 45.703 45.703 45.617 0.085 RESID 143 (G): H 8.363 8.363 7.696 0.667 RESID 144 (K): N 119.966 119.966 120.009 -0.043 RESID 144 (K): HA 4.273 4.273 4.492 -0.219 RESID 144 (K): C 176.969 176.969 175.981 0.988 RESID 144 (K): CA 56.145 56.145 54.108 2.037 RESID 144 (K): CB 33.378 33.378 33.569 -0.191 RESID 144 (K): H 7.786 7.786 7.889 -0.103 RESID 145 (K): N 123.668 123.668 123.161 0.507 RESID 145 (K): HA 4.187 4.187 4.220 -0.033 RESID 145 (K): C 177.498 177.498 176.946 0.552 RESID 145 (K): CA 57.392 57.392 57.045 0.347 RESID 145 (K): CB 32.577 32.577 32.720 -0.143 RESID 145 (K): H 8.968 8.968 8.536 0.432 RESID 146 (R): N 119.700 119.700 122.912 -3.212 RESID 146 (R): HA 4.294 4.294 4.156 0.138 RESID 146 (R): CA 56.365 56.365 54.856 1.509 RESID 146 (R): CB 30.786 30.786 29.222 1.564 RESID 146 (R): H 8.095 8.095 8.766 -0.671 RESID 147 (G): N 110.572 110.572 107.127 3.445 RESID 147 (G): C 173.384 173.384 173.021 0.363 RESID 147 (G): CA 45.440 45.440 45.646 -0.206 RESID 147 (G): H 8.401 8.401 8.503 -0.102 RESID 148 (F): N 114.199 114.199 113.673 0.526 RESID 148 (F): HA 5.194 5.194 5.399 -0.205 RESID 148 (F): C 172.409 172.409 172.716 -0.307 RESID 148 (F): CA 55.282 55.282 54.763 0.519 RESID 148 (F): CB 41.869 41.869 40.758 1.111 RESID 148 (F): H 7.255 7.255 6.993 0.262 RESID 149 (A): N 121.427 121.427 120.299 1.128 RESID 149 (A): HA 4.966 4.966 4.897 0.069 RESID 149 (A): C 174.084 174.084 174.454 -0.370 RESID 149 (A): CA 49.755 49.755 50.642 -0.887 RESID 149 (A): CB 25.094 25.094 22.654 2.440 RESID 149 (A): H 8.786 8.786 8.855 -0.069 RESID 150 (F): N 114.425 114.425 115.716 -1.291 RESID 150 (F): HA 5.874 5.874 5.472 0.402 RESID 150 (F): C 176.196 176.196 174.346 1.850 RESID 150 (F): CA 56.070 56.070 57.135 -1.065 RESID 150 (F): CB 43.251 43.251 44.393 -1.142 RESID 150 (F): H 8.689 8.689 9.019 -0.330 RESID 151 (V): N 122.489 122.489 121.137 1.352 RESID 151 (V): HA 4.375 4.375 4.570 -0.195 RESID 151 (V): C 173.932 173.932 173.660 0.272 RESID 151 (V): CA 61.454 61.454 60.844 0.610 RESID 151 (V): CB 33.869 33.869 35.522 -1.653 RESID 151 (V): H 8.559 8.559 8.519 0.040 RESID 152 (T): N 123.112 123.112 125.210 -2.098 RESID 152 (T): HA 4.995 4.995 4.911 0.084 RESID 152 (T): C 174.047 174.047 173.618 0.429 RESID 152 (T): CA 61.931 61.931 62.141 -0.209 RESID 152 (T): CB 69.689 69.689 69.944 -0.255 RESID 152 (T): H 8.723 8.723 8.875 -0.152 RESID 153 (F): N 127.746 127.746 126.470 1.276 RESID 153 (F): HA 4.840 4.840 4.667 0.173 RESID 153 (F): C 174.720 174.720 174.906 -0.186 RESID 153 (F): CA 58.098 58.098 58.363 -0.265 RESID 153 (F): CB 41.706 41.706 41.542 0.164 RESID 153 (F): H 9.368 9.368 9.288 0.080 RESID 154 (D): N 118.371 118.371 119.961 -1.590 RESID 154 (D): HA 4.486 4.486 4.786 -0.300 RESID 154 (D): C 175.668 175.668 175.432 0.236 RESID 154 (D): CA 56.114 56.114 56.022 0.092 RESID 154 (D): CB 42.576 42.576 42.838 -0.262 RESID 154 (D): H 8.196 8.196 9.020 -0.824 RESID 155 (D): N 117.144 117.144 117.742 -0.598 RESID 155 (D): HA 4.909 4.909 4.879 0.030 RESID 155 (D): C 176.392 176.392 175.260 1.132 RESID 155 (D): CA 52.615 52.615 52.838 -0.223 RESID 155 (D): CB 44.471 44.471 44.089 0.382 RESID 155 (D): H 8.323 8.323 7.588 0.735 RESID 156 (H): N 121.508 121.508 118.578 2.930 RESID 156 (H): HA 4.336 4.336 4.482 -0.146 RESID 156 (H): C 176.855 176.855 176.115 0.740 RESID 156 (H): CA 58.593 58.593 57.167 1.426 RESID 156 (H): CB 29.703 29.703 30.123 -0.420 RESID 156 (H): H 8.492 8.492 8.438 0.054 RESID 157 (D): N 122.539 122.539 120.285 2.254 RESID 157 (D): HA 4.254 4.254 4.303 -0.049 RESID 157 (D): C 178.233 178.233 178.166 0.067 RESID 157 (D): CA 57.047 57.047 57.412 -0.365 RESID 157 (D): CB 40.875 40.875 40.461 0.414 RESID 157 (D): H 8.345 8.345 8.047 0.298 RESID 158 (S): N 113.623 113.623 114.334 -0.711 RESID 158 (S): HA 3.899 3.899 4.117 -0.218 RESID 158 (S): C 174.750 174.750 175.971 -1.221 RESID 158 (S): CA 61.914 61.914 61.457 0.457 RESID 158 (S): CB 63.088 63.088 62.420 0.667 RESID 158 (S): H 7.424 7.424 8.313 -0.889 RESID 159 (V): N 118.448 118.448 122.633 -4.185 RESID 159 (V): HA 2.913 2.913 3.365 -0.452 RESID 159 (V): C 177.269 177.269 177.289 -0.020 RESID 159 (V): CA 66.512 66.512 66.264 0.248 RESID 159 (V): CB 31.395 31.395 31.657 -0.262 RESID 159 (V): H 6.484 6.484 6.925 -0.441 RESID 160 (D): N 119.064 119.064 119.584 -0.520 RESID 160 (D): HA 4.275 4.275 4.403 -0.128 RESID 160 (D): C 178.284 178.284 178.800 -0.516 RESID 160 (D): CA 57.798 57.798 57.062 0.736 RESID 160 (D): CB 40.288 40.288 40.450 -0.162 RESID 160 (D): H 7.663 7.663 8.229 -0.566 RESID 161 (K): N 116.568 116.568 119.413 -2.845 RESID 161 (K): HA 4.030 4.030 4.060 -0.030 RESID 161 (K): C 178.205 178.205 178.277 -0.072 RESID 161 (K): CA 58.796 58.796 59.311 -0.515 RESID 161 (K): CB 33.298 33.298 32.596 0.702 RESID 161 (K): H 7.465 7.465 7.783 -0.318 RESID 162 (I): N 119.457 119.457 117.049 2.408 RESID 162 (I): HA 3.241 3.241 3.691 -0.450 RESID 162 (I): C 179.129 179.129 177.983 1.146 RESID 162 (I): CA 65.201 65.201 64.248 0.953 RESID 162 (I): CB 39.170 39.170 38.356 0.814 RESID 162 (I): H 7.367 7.367 7.032 0.335 RESID 163 (V): N 109.705 109.705 115.981 -6.276 RESID 163 (V): HA 4.093 4.093 4.026 0.067 RESID 163 (V): C 176.685 176.685 176.562 0.123 RESID 163 (V): CA 64.137 64.137 64.457 -0.320 RESID 163 (V): CB 30.720 30.720 31.038 -0.318 RESID 163 (V): H 7.814 7.814 7.955 -0.141 RESID 164 (I): N 118.885 118.885 119.083 -0.198 RESID 164 (I): HA 3.968 3.968 3.845 0.123 RESID 164 (I): C 176.006 176.006 176.403 -0.397 RESID 164 (I): CA 63.328 63.328 63.786 -0.458 RESID 164 (I): CB 38.136 38.136 38.175 -0.039 RESID 164 (I): H 6.979 6.979 7.345 -0.366 RESID 165 (Q): N 120.509 120.509 117.422 3.087 RESID 165 (Q): HA 4.472 4.472 4.510 -0.038 RESID 165 (Q): C 174.808 174.808 174.991 -0.183 RESID 165 (Q): CA 54.743 54.743 54.344 0.399 RESID 165 (Q): CB 30.183 30.183 29.208 0.975 RESID 165 (Q): H 7.490 7.490 7.942 -0.452 RESID 166 (K): N 122.953 122.953 123.931 -0.978 RESID 166 (K): HA 3.992 3.992 4.097 -0.105 RESID 166 (K): C 175.496 175.496 175.335 0.161 RESID 166 (K): CA 59.718 59.718 59.022 0.696 RESID 166 (K): CB 33.115 33.115 33.000 0.115 RESID 166 (K): H 8.085 8.085 8.537 -0.452 RESID 167 (Y): N 114.210 114.210 114.852 -0.642 RESID 167 (Y): HA 5.457 5.457 5.596 -0.139 RESID 167 (Y): C 175.593 175.593 175.695 -0.102 RESID 167 (Y): CA 56.417 56.417 56.097 0.320 RESID 167 (Y): CB 40.057 40.057 41.341 -1.284 RESID 167 (Y): H 7.740 7.740 7.580 0.160 RESID 168 (H): N 122.617 122.617 122.051 0.566 RESID 168 (H): HA 4.526 4.526 5.074 -0.548 RESID 168 (H): C 174.213 174.213 174.109 0.104 RESID 168 (H): CA 55.233 55.233 55.128 0.105 RESID 168 (H): CB 34.906 34.906 35.088 -0.182 RESID 168 (H): H 9.035 9.035 9.501 -0.466 RESID 169 (T): N 121.981 121.981 118.792 3.189 RESID 169 (T): HA 4.722 4.722 5.043 -0.321 RESID 169 (T): C 172.973 172.973 173.420 -0.447 RESID 169 (T): CA 61.620 61.620 61.562 0.058 RESID 169 (T): CB 68.692 68.692 69.457 -0.765 RESID 169 (T): H 8.784 8.784 8.729 0.055 RESID 170 (V): N 125.540 125.540 125.925 -0.385 RESID 170 (V): HA 3.751 3.751 4.110 -0.359 RESID 170 (V): C 175.997 175.997 174.453 1.544 RESID 170 (V): CA 60.770 60.770 60.634 0.136 RESID 170 (V): CB 34.216 34.216 34.040 0.176 RESID 170 (V): H 8.268 8.268 8.653 -0.385 RESID 171 (N): N 126.811 126.811 126.045 0.766 RESID 171 (N): HA 4.065 4.065 4.345 -0.280 RESID 171 (N): C 174.266 174.266 174.622 -0.356 RESID 171 (N): CA 53.184 53.184 53.707 -0.523 RESID 171 (N): CB 37.436 37.436 37.897 -0.461 RESID 171 (N): H 9.437 9.437 8.696 0.741 RESID 172 (G): N 100.629 100.629 102.687 -2.058 RESID 172 (G): C 173.335 173.335 173.717 -0.382 RESID 172 (G): CA 45.154 45.154 45.105 0.049 RESID 172 (G): H 8.194 8.194 8.260 -0.066 RESID 173 (H): N 119.555 119.555 120.142 -0.587 RESID 173 (H): HA 4.860 4.860 4.765 0.095 RESID 173 (H): CA 53.723 53.723 55.065 -1.342 RESID 173 (H): CB 31.589 31.589 31.887 -0.298 RESID 173 (H): H 7.657 7.657 7.813 -0.156 RESID 174 (N): N 122.936 122.936 125.366 -2.430 RESID 174 (N): HA 4.794 4.794 5.066 -0.272 RESID 174 (N): C 174.918 174.918 175.126 -0.208 RESID 174 (N): CA 53.748 53.748 52.904 0.844 RESID 174 (N): CB 38.185 38.185 38.947 -0.762 RESID 174 (N): H 8.828 8.828 8.869 -0.041 RESID 175 (C): N 126.425 126.425 124.344 2.081 RESID 175 (C): HA 4.872 4.872 5.206 -0.334 RESID 175 (C): C 173.853 173.853 173.558 0.295 RESID 175 (C): CA 59.380 59.380 55.439 3.941 RESID 175 (C): CB 29.966 29.966 30.887 -0.921 RESID 175 (C): H 9.078 9.078 9.264 -0.186 RESID 176 (E): N 124.488 124.488 121.748 2.740 RESID 176 (E): HA 4.661 4.661 4.740 -0.079 RESID 176 (E): C 175.343 175.343 175.470 -0.127 RESID 176 (E): CA 55.296 55.296 55.316 -0.020 RESID 176 (E): CB 31.550 31.550 30.895 0.655 RESID 176 (E): H 8.161 8.161 9.090 -0.929 RESID 177 (V): N 122.521 122.521 126.772 -4.251 RESID 177 (V): HA 5.628 5.628 5.476 0.152 RESID 177 (V): C 175.720 175.720 174.420 1.300 RESID 177 (V): CA 59.713 59.713 60.437 -0.724 RESID 177 (V): CB 34.523 34.523 33.995 0.528 RESID 177 (V): H 8.684 8.684 8.961 -0.277 RESID 178 (R): N 119.915 119.915 122.954 -3.039 RESID 178 (R): HA 4.746 4.746 4.797 -0.051 RESID 178 (R): C 175.689 175.689 174.795 0.894 RESID 178 (R): CA 54.212 54.212 54.139 0.073 RESID 178 (R): CB 34.184 34.184 33.576 0.608 RESID 178 (R): H 8.701 8.701 8.717 -0.016 RESID 179 (K): N 121.001 121.001 121.154 -0.153 RESID 179 (K): HA 4.098 4.098 4.211 -0.113 RESID 179 (K): C 176.026 176.026 176.031 -0.005 RESID 179 (K): CA 59.027 59.027 56.653 2.374 RESID 179 (K): CB 33.377 33.377 31.299 2.078 RESID 179 (K): H 8.990 8.990 8.283 0.707 RESID 180 (A): N 126.810 126.810 128.236 -1.426 RESID 180 (A): HA 4.565 4.565 4.691 -0.126 RESID 180 (A): C 175.318 175.318 175.632 -0.314 RESID 180 (A): CA 51.432 51.432 50.750 0.682 RESID 180 (A): CB 19.201 19.201 21.009 -1.808 RESID 180 (A): H 8.378 8.378 8.497 -0.119 RESID 181 (L): N 122.300 122.300 124.527 -2.227 RESID 181 (L): HA 4.401 4.401 4.549 -0.148 RESID 181 (L): CA 54.737 54.737 53.850 0.887 RESID 181 (L): CB 43.199 43.199 42.926 0.273 RESID 181 (L): H 8.001 8.001 8.544 -0.543 RESID 182 (S): HA 4.406 4.406 4.271 0.135 RESID 182 (S): CA 58.100 58.100 57.161 0.939 RESID 182 (S): CB 64.440 64.440 64.835 -0.395 RESID 183 (K): HA 4.101 4.101 4.019 0.082 RESID 183 (K): C 177.343 177.343 178.688 -1.345 RESID 183 (K): CA 57.744 57.744 59.190 -1.446 RESID 183 (K): CB 32.586 32.586 31.864 0.721 RESID 184 (Q): N 120.056 120.056 118.260 1.796 RESID 184 (Q): HA 4.167 4.167 4.240 -0.073 RESID 184 (Q): C 176.718 176.718 178.033 -1.315 RESID 184 (Q): CA 56.981 56.981 58.900 -1.919 RESID 184 (Q): CB 28.990 28.990 28.944 0.046 RESID 184 (Q): H 8.320 8.320 7.642 0.678 RESID 185 (E): N 121.610 121.610 119.302 2.308 RESID 185 (E): HA 4.132 4.132 4.103 0.029 RESID 185 (E): C 177.117 177.117 179.087 -1.970 RESID 185 (E): CA 57.234 57.234 58.620 -1.386 RESID 185 (E): CB 30.235 30.235 29.533 0.702 RESID 185 (E): H 8.143 8.143 7.449 0.694 RESID 186 (M): N 120.092 120.092 119.133 0.959 RESID 186 (M): HA 4.289 4.289 4.078 0.211 RESID 186 (M): C 176.438 176.438 178.828 -2.390 RESID 186 (M): CA 56.069 56.069 59.413 -3.344 RESID 186 (M): CB 32.847 32.847 32.681 0.166 RESID 186 (M): H 8.195 8.195 8.650 -0.455 RESID 187 (A): N 124.104 124.104 120.547 3.557 RESID 187 (A): HA 4.297 4.297 4.222 0.075 RESID 187 (A): C 178.107 178.107 177.538 0.569 RESID 187 (A): CA 52.912 52.912 53.782 -0.870 RESID 187 (A): CB 19.060 19.060 18.679 0.381 RESID 187 (A): H 8.060 8.060 7.749 0.311 RESID 188 (S): N 114.374 114.374 110.103 4.271 RESID 188 (S): HA 4.357 4.357 4.146 0.211 RESID 188 (S): C 174.757 174.757 173.812 0.945 RESID 188 (S): CA 58.598 58.598 58.953 -0.355 RESID 188 (S): CB 63.734 63.734 60.809 2.925 RESID 188 (S): H 8.173 8.173 7.988 0.185 RESID 189 (A): N 125.637 125.637 121.543 4.094 RESID 189 (A): HA 4.246 4.246 4.585 -0.339 RESID 189 (A): CA 53.015 53.015 51.185 1.830 RESID 189 (A): CB 19.069 19.069 21.089 -2.020 RESID 189 (A): H 8.207 8.207 7.418 0.789 N HA C CA CB H RESID 6 (S): -0.716 -0.240 ----- -0.496 0.217 -0.049 RESID 7 (P): ----- 0.053 0.443 0.170 -0.237 ----- RESID 8 (K): -1.545 -0.197 0.885 0.003 0.943 -0.207 RESID 9 (E): 1.121 -0.251 ----- 1.172 -0.332 0.561 RESID 10 (P): ----- -0.264 -0.119 1.403 -0.995 ----- RESID 11 (E): 2.006 -0.225 -0.002 -0.260 1.167 -0.207 RESID 12 (Q): 1.096 -0.170 0.688 0.297 -0.012 0.277 RESID 13 (L): -1.274 -0.142 -0.384 0.008 -0.344 -0.181 RESID 14 (R): 2.720 -0.102 -2.782 0.336 -1.252 -0.009 RESID 15 (K): -2.127 0.095 ----- -0.212 0.665 -0.936 RESID 16 (L): 2.804 -0.388 0.497 0.930 0.555 0.566 RESID 17 (F): -1.409 -0.507 0.181 1.460 -0.517 -0.357 RESID 18 (I): -1.281 -0.205 -1.226 1.081 0.299 -0.001 RESID 19 (G): 0.099 ----- 0.559 0.435 ----- -0.880 RESID 20 (G): -3.155 ----- 1.172 1.409 ----- 0.398 RESID 21 (L): -4.187 -0.129 2.760 -0.403 0.394 -0.378 RESID 22 (S): 0.396 -0.136 2.230 -0.292 -2.001 1.298 RESID 23 (F): 9.666 -0.115 -0.422 0.565 -1.196 0.170 RESID 24 (E): 0.769 -0.333 1.141 1.188 -0.854 0.583 RESID 25 (T): 0.619 -0.655 -0.111 0.693 -1.245 -0.094 RESID 26 (T): 2.229 -0.221 -0.270 0.275 1.078 0.189 RESID 27 (D): -0.765 -0.426 0.736 1.299 -0.600 -0.080 RESID 28 (E): -2.868 -0.188 0.138 1.316 -0.164 -0.261 RESID 29 (S): 3.861 -0.010 1.585 0.445 ----- 0.764 RESID 30 (L): 3.136 -0.084 0.620 0.395 0.748 0.225 RESID 31 (R): 2.148 -0.036 -0.526 -0.529 0.527 -0.204 RESID 32 (S): -1.151 -0.006 -0.127 -0.847 -0.106 0.014 RESID 33 (H): -5.085 0.008 -0.113 0.791 0.806 -0.300 RESID 34 (F): -5.083 -0.316 0.727 2.656 -0.406 0.087 RESID 35 (E): 4.378 0.616 -0.986 -1.046 -0.325 0.503 RESID 36 (Q): 0.258 -0.262 -1.009 0.860 -0.716 -0.463 RESID 37 (W): -2.807 -0.405 -2.953 3.055 -2.458 -0.867 RESID 38 (G): 0.745 ----- -1.013 -0.003 ----- -0.547 RESID 39 (T): -1.236 -0.126 -0.488 -1.355 1.149 -0.092 RESID 40 (L): -1.488 0.350 1.878 -1.244 -0.242 -0.666 RESID 41 (T): 0.570 -0.211 0.275 0.562 -1.966 -0.067 RESID 42 (D): -0.952 -0.223 1.287 0.117 0.087 -0.274 RESID 43 (C): 1.442 -0.447 -0.513 1.134 -3.807 -0.177 RESID 44 (V): 0.619 0.116 -0.034 -1.173 0.064 -0.072 RESID 45 (V): -2.629 -0.404 1.870 0.674 0.181 -0.222 RESID 46 (M): -2.374 -0.004 0.681 0.592 0.523 0.092 RESID 47 (R): -2.291 0.164 ----- -0.274 1.695 0.539 RESID 48 (D): 3.069 -0.058 -0.969 -0.565 0.393 0.058 RESID 49 (P): ----- 0.108 -0.757 -0.550 -0.064 ----- RESID 50 (N): -1.705 0.024 -0.694 -0.498 -0.013 0.523 RESID 51 (T): -5.348 -0.107 1.842 -1.296 1.173 -0.763 RESID 52 (K): -1.618 -0.083 0.437 1.012 -0.667 -0.085 RESID 53 (R): 3.202 -0.400 0.085 2.956 -0.446 0.260 RESID 54 (S): -0.140 -0.151 0.689 0.558 0.364 -0.125 RESID 55 (R): -3.797 0.019 1.512 0.816 1.163 0.750 RESID 56 (G): 0.124 ----- -1.707 0.613 ----- 1.530 RESID 57 (F): -1.768 -0.129 -0.430 -0.702 0.947 0.097 RESID 58 (G): 0.599 ----- -1.405 0.719 ----- 0.109 RESID 59 (F): -0.452 0.180 0.752 0.054 0.106 0.189 RESID 60 (V): -1.254 -0.259 -1.695 -1.177 1.102 -0.347 RESID 61 (T): -3.391 0.200 0.062 -0.883 0.267 -0.759 RESID 62 (Y): -2.060 0.326 1.328 -0.443 1.968 -0.661 RESID 63 (A): 1.049 -0.331 1.136 2.166 -0.846 -0.120 RESID 64 (T): -6.405 0.135 0.161 -2.444 0.838 0.181 RESID 65 (V): -3.819 -0.080 0.628 0.271 -0.875 -0.463 RESID 66 (E): 2.369 0.194 1.148 0.439 0.028 -0.207 RESID 67 (E): 2.541 -0.158 -1.275 0.449 0.160 -0.054 RESID 68 (V): -0.893 -0.025 0.761 0.307 -0.010 -0.075 RESID 69 (D): -0.745 -0.087 0.400 -0.507 -1.014 0.252 RESID 70 (A): 1.575 0.007 1.131 0.218 -0.255 -0.027 RESID 71 (A): 1.226 -0.749 2.554 0.587 -0.487 0.771 RESID 72 (M): 1.224 0.238 1.265 -1.753 -1.594 0.196 RESID 73 (N): 1.222 0.019 -0.975 -0.696 0.711 -0.307 RESID 74 (A): 0.769 -0.024 -1.885 -0.219 -0.099 -0.386 RESID 75 (R): -3.648 -0.481 ----- -0.255 0.517 -0.455 RESID 76 (P): ----- -0.073 -0.320 -1.194 1.928 ----- RESID 77 (H): 5.003 -0.326 -0.563 0.669 -1.003 1.050 RESID 78 (K): 1.815 -0.337 -0.201 -0.838 -1.125 -0.174 RESID 79 (V): -1.890 -0.022 0.901 -0.811 0.353 0.366 RESID 80 (D): 2.396 -0.138 -0.611 0.835 0.360 0.197 RESID 81 (G): -2.606 ----- -0.085 0.027 ----- -0.145 RESID 82 (R): 0.574 0.010 -0.371 -1.028 -0.390 0.206 RESID 83 (V): -2.429 0.138 1.073 0.684 -0.199 0.010 RESID 84 (V): 0.643 -0.150 0.428 0.230 -2.248 -0.159 RESID 85 (E): -2.617 0.105 ----- 0.548 0.141 -0.345 RESID 86 (P): ----- 0.753 -0.058 -1.209 0.269 ----- RESID 87 (K): -0.748 -0.282 -0.624 1.701 0.213 0.781 RESID 88 (R): -1.472 0.105 0.698 0.976 0.272 -0.214 RESID 89 (A): -5.353 -0.093 0.698 1.252 0.334 0.277 RESID 90 (V): -8.306 0.157 -0.992 -0.945 -0.354 0.034 RESID 91 (S): -1.649 0.002 ----- -0.726 -0.252 -0.348 RESID 92 (R): ----- 0.315 -1.522 -2.453 1.023 -0.415 RESID 93 (E): 3.725 0.095 -2.087 -2.004 0.716 0.264 RESID 94 (D): 1.950 0.085 -1.820 -1.577 0.187 0.514 RESID 95 (S): 1.308 0.393 -0.664 -1.608 1.587 -0.027 RESID 96 (Q): 2.028 0.123 -0.188 -0.672 -0.004 0.933 RESID 97 (R): 1.806 -0.021 ----- 1.480 1.327 0.306 RESID 98 (P): ----- 0.079 0.160 0.032 0.917 ----- RESID 99 (G): -3.553 ----- -0.817 0.710 ----- -0.133 RESID 100 (A): 0.020 0.168 ----- -0.766 0.208 0.643 RESID 101 (H): ----- -0.100 1.011 2.085 1.752 ----- RESID 102 (L): 2.906 -0.333 0.072 1.960 -1.321 0.644 RESID 103 (T): -1.712 -0.055 0.505 -1.417 1.044 -0.300 RESID 104 (V): -3.546 -0.264 0.713 1.750 0.175 0.322 RESID 105 (K): -6.087 -0.067 -2.032 0.595 0.466 -0.015 RESID 106 (K): 2.099 0.259 -0.275 -0.356 1.472 -0.589 RESID 107 (I): -2.666 -0.054 0.696 -0.257 -1.052 0.535 RESID 108 (F): -0.376 0.081 0.124 0.362 -0.090 0.022 RESID 109 (V): 0.045 -0.168 -0.020 0.072 0.289 0.317 RESID 110 (G): 0.284 ----- 0.949 0.716 ----- 0.643 RESID 111 (G): -3.169 ----- ----- 1.271 ----- -0.681 RESID 116 (T): ----- -0.027 -0.858 -0.662 ----- ----- RESID 117 (E): 3.911 0.174 1.017 -0.834 1.343 2.046 RESID 118 (E): -0.162 -0.275 1.351 0.963 -0.383 0.687 RESID 119 (H): 2.087 -0.162 -1.136 1.139 -0.727 0.007 RESID 120 (H): -1.952 -0.101 2.435 1.841 1.839 -0.838 RESID 121 (L): 1.019 -0.194 -0.399 -0.034 1.381 -0.529 RESID 122 (R): 0.822 -0.329 -0.996 0.477 0.419 -0.280 RESID 123 (D): -1.202 -0.343 -0.199 -0.263 -0.267 0.531 RESID 124 (Y): -5.289 0.143 -0.128 0.290 1.146 -0.273 RESID 125 (F): -3.917 0.192 -0.129 1.940 0.157 -0.136 RESID 126 (E): 1.651 0.456 0.671 0.327 -0.767 0.587 RESID 127 (Q): 0.025 0.061 -1.159 -0.314 0.298 -0.560 RESID 128 (Y): 0.437 -0.089 -0.106 -0.542 -0.300 0.075 RESID 129 (G): 4.728 ----- -1.636 -0.418 ----- -0.106 RESID 130 (K): -3.111 -0.117 1.678 0.547 -0.221 -0.481 RESID 131 (I): 1.582 -0.291 -0.100 1.254 0.592 0.395 RESID 132 (E): 0.890 -0.023 0.309 -0.270 0.509 0.415 RESID 133 (V): -1.996 0.013 -0.672 0.378 0.796 -0.140 RESID 134 (I): 2.001 0.080 -0.801 0.549 0.581 0.113 RESID 135 (E): -0.901 -0.002 -0.138 -0.709 2.557 0.396 RESID 136 (I): 0.925 -0.385 1.109 1.460 -0.183 0.376 RESID 137 (M): -2.548 -0.139 1.690 1.501 -0.332 -0.970 RESID 138 (T): -3.027 0.013 0.461 -0.516 -0.098 0.096 RESID 139 (D): 1.386 -0.151 ----- 0.977 -0.642 0.257 RESID 140 (R): ----- -0.139 0.562 ----- -0.601 ----- RESID 141 (G): 0.795 ----- -1.283 0.414 ----- 0.660 RESID 142 (S): -2.442 0.047 0.725 -0.223 1.553 -0.916 RESID 143 (G): 3.922 ----- 0.568 0.085 ----- 0.667 RESID 144 (K): -0.043 -0.219 0.988 2.037 -0.191 -0.103 RESID 145 (K): 0.507 -0.033 0.552 0.347 -0.143 0.432 RESID 146 (R): -3.212 0.138 ----- 1.509 1.564 -0.671 RESID 147 (G): 3.445 ----- 0.363 -0.206 ----- -0.102 RESID 148 (F): 0.526 -0.205 -0.307 0.519 1.111 0.262 RESID 149 (A): 1.128 0.069 -0.370 -0.887 2.440 -0.069 RESID 150 (F): -1.291 0.402 1.850 -1.065 -1.142 -0.330 RESID 151 (V): 1.352 -0.195 0.272 0.610 -1.653 0.040 RESID 152 (T): -2.098 0.084 0.429 -0.209 -0.255 -0.152 RESID 153 (F): 1.276 0.173 -0.186 -0.265 0.164 0.080 RESID 154 (D): -1.590 -0.300 0.236 0.092 -0.262 -0.824 RESID 155 (D): -0.598 0.030 1.132 -0.223 0.382 0.735 RESID 156 (H): 2.930 -0.146 0.740 1.426 -0.420 0.054 RESID 157 (D): 2.254 -0.049 0.067 -0.365 0.414 0.298 RESID 158 (S): -0.711 -0.218 -1.221 0.457 0.667 -0.889 RESID 159 (V): -4.185 -0.452 -0.020 0.248 -0.262 -0.441 RESID 160 (D): -0.520 -0.128 -0.516 0.736 -0.162 -0.566 RESID 161 (K): -2.845 -0.030 -0.072 -0.515 0.702 -0.318 RESID 162 (I): 2.408 -0.450 1.146 0.953 0.814 0.335 RESID 163 (V): -6.276 0.067 0.123 -0.320 -0.318 -0.141 RESID 164 (I): -0.198 0.123 -0.397 -0.458 -0.039 -0.366 RESID 165 (Q): 3.087 -0.038 -0.183 0.399 0.975 -0.452 RESID 166 (K): -0.978 -0.105 0.161 0.696 0.115 -0.452 RESID 167 (Y): -0.642 -0.139 -0.102 0.320 -1.284 0.160 RESID 168 (H): 0.566 -0.548 0.104 0.105 -0.182 -0.466 RESID 169 (T): 3.189 -0.321 -0.447 0.058 -0.765 0.055 RESID 170 (V): -0.385 -0.359 1.544 0.136 0.176 -0.385 RESID 171 (N): 0.766 -0.280 -0.356 -0.523 -0.461 0.741 RESID 172 (G): -2.058 ----- -0.382 0.049 ----- -0.066 RESID 173 (H): -0.587 0.095 ----- -1.342 -0.298 -0.156 RESID 174 (N): -2.430 -0.272 -0.208 0.844 -0.762 -0.041 RESID 175 (C): 2.081 -0.334 0.295 3.941 -0.921 -0.186 RESID 176 (E): 2.740 -0.079 -0.127 -0.020 0.655 -0.929 RESID 177 (V): -4.251 0.152 1.300 -0.724 0.528 -0.277 RESID 178 (R): -3.039 -0.051 0.894 0.073 0.608 -0.016 RESID 179 (K): -0.153 -0.113 -0.005 2.374 2.078 0.707 RESID 180 (A): -1.426 -0.126 -0.314 0.682 -1.808 -0.119 RESID 181 (L): -2.227 -0.148 ----- 0.887 0.273 -0.543 RESID 182 (S): ----- 0.135 ----- 0.939 -0.395 ----- RESID 183 (K): ----- 0.082 -1.345 -1.446 0.721 ----- RESID 184 (Q): 1.796 -0.073 -1.315 -1.919 0.046 0.678 RESID 185 (E): 2.308 0.029 -1.970 -1.386 0.702 0.694 RESID 186 (M): 0.959 0.211 -2.390 -3.344 0.166 -0.455 RESID 187 (A): 3.557 0.075 0.569 -0.870 0.381 0.311 RESID 188 (S): 4.271 0.211 0.945 -0.355 2.925 0.185 RESID 189 (A): 4.094 -0.339 ----- 1.830 -2.020 0.789 DATA CS_STAT_INFO N RMS: 2.647 ppm Count: 169 Average Difference: 0.239 +/- 2.644 ppm DATA CS_STAT_INFO HA RMS: 0.264 ppm Count: 195 Average Difference: 0.055 +/- 0.259 ppm DATA CS_STAT_INFO C RMS: 1.024 ppm Count: 165 Average Difference: -0.064 +/- 1.025 ppm DATA CS_STAT_INFO CA RMS: 1.080 ppm Count: 180 Average Difference: -0.174 +/- 1.069 ppm DATA CS_STAT_INFO CB RMS: 0.976 ppm Count: 165 Average Difference: -0.092 +/- 0.975 ppm DATA CS_STAT_INFO HN RMS: 0.489 ppm Count: 170 Average Difference: -0.015 +/- 0.490 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 5 (E): N 122.509 122.509 122.545 -0.036 RESID 5 (E): HA 4.345 4.345 4.336 0.009 RESID 5 (E): C 176.240 176.240 175.555 0.685 RESID 5 (E): CA 56.190 56.190 56.608 -0.418 RESID 5 (E): CB 30.611 30.611 29.790 0.821 RESID 5 (E): H 8.321 8.321 7.329 0.992 RESID 6 (S): N 118.728 118.728 118.874 -0.146 RESID 6 (S): HA 4.342 4.342 4.323 0.019 RESID 6 (S): CA 56.305 56.305 58.152 -1.847 RESID 6 (S): CB 63.241 63.241 62.011 1.230 RESID 6 (S): H 8.349 8.349 8.749 -0.400 RESID 7 (P): HA 4.427 4.427 4.540 -0.113 RESID 7 (P): C 177.027 177.027 176.623 0.404 RESID 7 (P): CA 63.271 63.271 62.890 0.381 RESID 7 (P): CB 32.111 32.111 32.444 -0.333 RESID 8 (K): N 121.819 121.819 119.880 1.939 RESID 8 (K): HA 4.290 4.290 4.530 -0.240 RESID 8 (K): C 177.015 177.015 176.154 0.861 RESID 8 (K): CA 56.455 56.455 56.601 -0.146 RESID 8 (K): CB 33.341 33.341 32.937 0.404 RESID 8 (K): H 8.445 8.445 8.654 -0.209 RESID 9 (E): N 121.243 121.243 121.025 0.218 RESID 9 (E): HA 4.606 4.606 4.455 0.151 RESID 9 (E): CA 54.480 54.480 54.498 -0.018 RESID 9 (E): CB 29.572 29.572 29.357 0.215 RESID 9 (E): H 8.313 8.313 8.025 0.288 RESID 10 (P): HA 4.335 4.335 4.405 -0.070 RESID 10 (P): C 177.491 177.491 177.622 -0.131 RESID 10 (P): CA 63.587 63.587 62.395 1.192 RESID 10 (P): CB 32.374 32.374 32.884 -0.510 RESID 11 (E): N 123.071 123.071 120.102 2.969 RESID 11 (E): HA 3.686 3.686 3.861 -0.175 RESID 11 (E): C 177.984 177.984 178.148 -0.164 RESID 11 (E): CA 59.651 59.651 59.453 0.198 RESID 11 (E): CB 29.819 29.819 29.008 0.811 RESID 11 (E): H 8.692 8.692 8.811 -0.119 RESID 12 (Q): N 116.079 116.079 115.360 0.719 RESID 12 (Q): HA 3.979 3.979 4.154 -0.175 RESID 12 (Q): C 177.579 177.579 176.927 0.652 RESID 12 (Q): CA 58.526 58.526 58.194 0.332 RESID 12 (Q): CB 28.112 28.112 28.300 -0.188 RESID 12 (Q): H 8.647 8.647 8.279 0.368 RESID 13 (L): N 116.530 116.530 117.938 -1.408 RESID 13 (L): HA 4.264 4.264 4.347 -0.083 RESID 13 (L): C 177.080 177.080 177.640 -0.560 RESID 13 (L): CA 55.945 55.945 56.176 -0.231 RESID 13 (L): CB 42.317 42.317 42.618 -0.301 RESID 13 (L): H 7.471 7.471 7.618 -0.147 RESID 14 (R): N 116.981 116.981 113.360 3.621 RESID 14 (R): HA 4.417 4.417 4.531 -0.114 RESID 14 (R): C 172.996 172.996 175.662 -2.666 RESID 14 (R): CA 56.067 56.067 55.529 0.538 RESID 14 (R): CB 29.944 29.944 30.924 -0.980 RESID 14 (R): H 7.576 7.576 7.374 0.202 RESID 15 (K): N 119.990 119.990 122.103 -2.113 RESID 15 (K): HA 5.198 5.198 5.147 0.051 RESID 15 (K): CA 55.301 55.301 55.267 0.034 RESID 15 (K): CB 35.888 35.888 35.442 0.446 RESID 15 (K): H 6.946 6.946 7.702 -0.756 RESID 16 (L): N 126.081 126.081 123.681 2.400 RESID 16 (L): HA 5.016 5.016 5.331 -0.315 RESID 16 (L): C 176.309 176.309 175.711 0.598 RESID 16 (L): CA 53.334 53.334 53.051 0.283 RESID 16 (L): CB 45.062 45.062 45.272 -0.210 RESID 16 (L): H 9.605 9.605 8.978 0.627 RESID 17 (F): N 123.569 123.569 125.581 -2.012 RESID 17 (F): HA 4.585 4.585 5.155 -0.570 RESID 17 (F): C 174.362 174.362 174.291 0.071 RESID 17 (F): CA 57.153 57.153 55.793 1.360 RESID 17 (F): CB 40.603 40.603 40.466 0.137 RESID 17 (F): H 9.023 9.023 9.290 -0.267 RESID 18 (I): N 126.932 126.932 128.834 -1.902 RESID 18 (I): HA 4.029 4.029 4.262 -0.233 RESID 18 (I): C 173.832 173.832 175.101 -1.269 RESID 18 (I): CA 59.156 59.156 58.211 0.945 RESID 18 (I): CB 36.909 36.909 36.419 0.490 RESID 18 (I): H 8.486 8.486 8.678 -0.192 RESID 19 (G): N 112.953 112.953 112.874 0.079 RESID 19 (G): C 174.426 174.426 173.729 0.697 RESID 19 (G): CA 43.611 43.611 43.164 0.447 RESID 19 (G): H 7.948 7.948 8.788 -0.840 RESID 20 (G): N 107.584 107.584 111.276 -3.692 RESID 20 (G): C 175.563 175.563 174.342 1.221 RESID 20 (G): CA 46.530 46.530 45.056 1.474 RESID 20 (G): H 8.542 8.542 8.073 0.469 RESID 21 (L): N 115.232 115.232 120.561 -5.329 RESID 21 (L): HA 4.025 4.025 4.191 -0.166 RESID 21 (L): C 179.121 179.121 176.923 2.198 RESID 21 (L): CA 54.192 54.192 54.245 -0.053 RESID 21 (L): CB 42.892 42.892 42.690 0.202 RESID 21 (L): H 7.472 7.472 7.834 -0.362 RESID 22 (S): N 114.737 114.737 114.116 0.621 RESID 22 (S): HA 4.125 4.125 4.523 -0.398 RESID 22 (S): C 177.842 177.842 175.461 2.381 RESID 22 (S): CA 57.635 57.635 57.040 0.595 RESID 22 (S): CB 63.106 63.106 64.838 -1.732 RESID 22 (S): H 9.136 9.136 8.144 0.992 RESID 23 (F): N 128.194 128.194 118.584 9.610 RESID 23 (F): HA 4.307 4.307 4.720 -0.413 RESID 23 (F): C 175.626 175.626 176.761 -1.135 RESID 23 (F): CA 60.205 60.205 60.161 0.044 RESID 23 (F): CB 37.570 37.570 39.097 -1.527 RESID 23 (F): H 9.034 9.034 8.974 0.060 RESID 24 (E): N 116.093 116.093 115.193 0.900 RESID 24 (E): HA 4.255 4.255 4.602 -0.347 RESID 24 (E): C 177.429 177.429 175.484 1.945 RESID 24 (E): CA 56.522 56.522 55.395 1.127 RESID 24 (E): CB 29.980 29.980 30.358 -0.378 RESID 24 (E): H 8.295 8.295 8.479 -0.184 RESID 25 (T): N 118.836 118.836 117.574 1.262 RESID 25 (T): HA 4.091 4.091 4.199 -0.108 RESID 25 (T): C 174.238 174.238 174.604 -0.366 RESID 25 (T): CA 64.862 64.862 64.645 0.217 RESID 25 (T): CB 68.584 68.584 69.219 -0.635 RESID 25 (T): H 7.280 7.280 7.426 -0.146 RESID 26 (T): N 119.434 119.434 118.131 1.303 RESID 26 (T): HA 4.484 4.484 4.613 -0.129 RESID 26 (T): C 174.563 174.563 175.309 -0.746 RESID 26 (T): CA 59.361 59.361 59.000 0.361 RESID 26 (T): CB 72.727 72.727 72.003 0.724 RESID 26 (T): H 8.447 8.447 8.253 0.194 RESID 27 (D): N 120.342 120.342 121.304 -0.962 RESID 27 (D): HA 3.920 3.920 4.307 -0.387 RESID 27 (D): C 178.347 178.347 177.610 0.737 RESID 27 (D): CA 58.148 58.148 57.008 1.140 RESID 27 (D): CB 39.954 39.954 40.366 -0.412 RESID 27 (D): H 8.794 8.794 8.887 -0.093 RESID 28 (E): N 116.494 116.494 119.050 -2.556 RESID 28 (E): HA 3.993 3.993 4.197 -0.204 RESID 28 (E): C 178.987 178.987 178.757 0.230 RESID 28 (E): CA 60.281 60.281 59.047 1.234 RESID 28 (E): CB 29.193 29.193 29.512 -0.319 RESID 28 (E): H 8.444 8.444 8.758 -0.314 RESID 29 (S): N 120.532 120.532 116.684 3.848 RESID 29 (S): HA 4.333 4.333 4.327 0.006 RESID 29 (S): C 178.125 178.125 176.718 1.407 RESID 29 (S): CA 61.720 61.720 61.131 0.589 RESID 29 (S): H 8.384 8.384 7.646 0.738 RESID 30 (L): N 126.754 126.754 124.312 2.442 RESID 30 (L): HA 4.080 4.080 4.195 -0.115 RESID 30 (L): C 178.341 178.341 177.993 0.348 RESID 30 (L): CA 58.073 58.073 57.664 0.409 RESID 30 (L): CB 42.524 42.524 41.709 0.814 RESID 30 (L): H 8.487 8.487 8.149 0.338 RESID 31 (R): N 121.192 121.192 119.245 1.947 RESID 31 (R): HA 3.863 3.863 3.867 -0.004 RESID 31 (R): C 177.765 177.765 178.347 -0.582 RESID 31 (R): CA 59.706 59.706 60.013 -0.307 RESID 31 (R): CB 30.648 30.648 29.966 0.682 RESID 31 (R): H 7.980 7.980 7.924 0.056 RESID 32 (S): N 112.868 112.868 113.661 -0.793 RESID 32 (S): HA 4.104 4.104 4.161 -0.057 RESID 32 (S): C 176.416 176.416 176.581 -0.165 RESID 32 (S): CA 61.437 61.437 61.670 -0.233 RESID 32 (S): CB 62.933 62.933 63.050 -0.117 RESID 32 (S): H 8.295 8.295 8.136 0.159 RESID 33 (H): N 115.910 115.910 121.121 -5.211 RESID 33 (H): HA 4.346 4.346 4.337 0.009 RESID 33 (H): C 177.510 177.510 177.972 -0.462 RESID 33 (H): CA 60.373 60.373 59.839 0.534 RESID 33 (H): CB 30.776 30.776 30.076 0.700 RESID 33 (H): H 7.406 7.406 7.801 -0.395 RESID 34 (F): N 113.562 113.562 118.711 -5.149 RESID 34 (F): HA 4.526 4.526 4.918 -0.392 RESID 34 (F): C 179.061 179.061 178.423 0.638 RESID 34 (F): CA 64.104 64.104 61.451 2.653 RESID 34 (F): CB 38.379 38.379 38.961 -0.582 RESID 34 (F): H 8.227 8.227 8.285 -0.058 RESID 35 (E): N 124.490 124.490 119.866 4.624 RESID 35 (E): HA 4.962 4.962 4.415 0.547 RESID 35 (E): C 176.476 176.476 177.802 -1.326 RESID 35 (E): CA 57.950 57.950 58.840 -0.890 RESID 35 (E): CB 28.690 28.690 28.811 -0.121 RESID 35 (E): H 9.219 9.219 8.712 0.507 RESID 36 (Q): N 116.596 116.596 116.859 -0.263 RESID 36 (Q): HA 3.706 3.706 3.980 -0.274 RESID 36 (Q): C 176.486 176.486 177.526 -1.040 RESID 36 (Q): CA 58.206 58.206 57.575 0.631 RESID 36 (Q): CB 27.731 27.731 28.408 -0.677 RESID 36 (Q): H 7.011 7.011 7.472 -0.461 RESID 37 (W): N 114.690 114.690 117.313 -2.623 RESID 37 (W): HA 4.481 4.481 4.886 -0.405 RESID 37 (W): C 173.662 173.662 176.635 -2.973 RESID 37 (W): CA 61.557 61.557 58.427 3.130 RESID 37 (W): CB 29.074 29.074 31.385 -2.311 RESID 37 (W): H 7.017 7.017 7.809 -0.792 RESID 38 (G): N 105.060 105.060 104.216 0.844 RESID 38 (G): C 171.596 171.596 172.308 -0.712 RESID 38 (G): CA 45.545 45.545 45.235 0.310 RESID 38 (G): H 7.294 7.294 7.906 -0.612 RESID 39 (T): N 117.179 117.179 118.188 -1.009 RESID 39 (T): HA 4.231 4.231 4.357 -0.126 RESID 39 (T): C 173.760 173.760 174.542 -0.782 RESID 39 (T): CA 62.904 62.904 64.466 -1.562 RESID 39 (T): CB 69.813 69.813 68.816 0.997 RESID 39 (T): H 8.770 8.770 8.566 0.204 RESID 40 (L): N 126.702 126.702 128.610 -1.908 RESID 40 (L): HA 4.943 4.943 4.449 0.494 RESID 40 (L): C 178.358 178.358 177.742 0.616 RESID 40 (L): CA 52.969 52.969 54.512 -1.543 RESID 40 (L): CB 41.893 41.893 42.457 -0.564 RESID 40 (L): H 8.831 8.831 9.386 -0.555 RESID 41 (T): N 117.175 117.175 114.299 2.876 RESID 41 (T): HA 4.197 4.197 4.427 -0.230 RESID 41 (T): C 175.050 175.050 174.341 0.709 RESID 41 (T): CA 62.668 62.668 62.194 0.474 RESID 41 (T): CB 67.618 67.618 69.745 -2.127 RESID 41 (T): H 8.926 8.926 8.908 0.018 RESID 42 (D): N 118.764 118.764 120.768 -2.004 RESID 42 (D): HA 4.620 4.620 4.829 -0.209 RESID 42 (D): C 174.637 174.637 173.821 0.816 RESID 42 (D): CA 54.235 54.235 54.167 0.068 RESID 42 (D): CB 44.253 44.253 44.459 -0.206 RESID 42 (D): H 7.513 7.513 7.979 -0.466 RESID 43 (C): N 123.632 123.632 123.110 0.522 RESID 43 (C): HA 4.842 4.842 5.371 -0.529 RESID 43 (C): C 171.885 171.885 172.462 -0.577 RESID 43 (C): CA 59.376 59.376 57.991 1.385 RESID 43 (C): CB 26.377 26.377 29.855 -3.478 RESID 43 (C): H 8.436 8.436 8.649 -0.213 RESID 44 (V): N 126.787 126.787 126.637 0.150 RESID 44 (V): HA 4.576 4.576 4.542 0.034 RESID 44 (V): C 173.371 173.371 173.434 -0.063 RESID 44 (V): CA 60.151 60.151 60.742 -0.591 RESID 44 (V): CB 36.424 36.424 35.505 0.919 RESID 44 (V): H 8.737 8.737 8.968 -0.231 RESID 45 (V): N 125.522 125.522 127.234 -1.712 RESID 45 (V): HA 3.711 3.711 4.069 -0.358 RESID 45 (V): C 176.674 176.674 174.708 1.966 RESID 45 (V): CA 62.509 62.509 61.590 0.919 RESID 45 (V): CB 33.175 33.175 33.097 0.077 RESID 45 (V): H 8.269 8.269 8.477 -0.208 RESID 46 (M): N 126.833 126.833 128.278 -1.445 RESID 46 (M): HA 4.441 4.441 4.349 0.092 RESID 46 (M): C 175.413 175.413 174.828 0.585 RESID 46 (M): CA 54.852 54.852 54.448 0.404 RESID 46 (M): CB 30.454 30.454 29.698 0.756 RESID 46 (M): H 8.445 8.445 8.240 0.205 RESID 47 (R): N 120.697 120.697 123.526 -2.829 RESID 47 (R): HA 4.838 4.838 4.803 0.035 RESID 47 (R): CA 54.308 54.308 54.607 -0.299 RESID 47 (R): CB 34.048 34.048 32.351 1.697 RESID 47 (R): H 8.308 8.308 7.921 0.387 RESID 48 (D): N 125.146 125.146 121.758 3.388 RESID 48 (D): HA 4.686 4.686 4.975 -0.289 RESID 48 (D): C 176.046 176.046 176.240 -0.194 RESID 48 (D): CA 52.106 52.106 51.609 0.497 RESID 48 (D): CB 42.878 42.878 42.038 0.840 RESID 48 (D): H 8.577 8.577 8.450 0.127 RESID 49 (P): HA 4.310 4.310 4.228 0.082 RESID 49 (P): C 177.166 177.166 177.961 -0.795 RESID 49 (P): CA 64.584 64.584 64.993 -0.409 RESID 49 (P): CB 32.136 32.136 32.127 0.009 RESID 50 (N): N 115.474 115.474 117.016 -1.542 RESID 50 (N): HA 4.723 4.723 4.667 0.056 RESID 50 (N): C 176.642 176.642 177.273 -0.631 RESID 50 (N): CA 55.444 55.444 55.859 -0.415 RESID 50 (N): CB 39.455 39.455 39.354 0.101 RESID 50 (N): H 8.560 8.560 7.997 0.563 RESID 51 (T): N 108.788 108.788 113.994 -5.206 RESID 51 (T): HA 4.264 4.264 4.399 -0.135 RESID 51 (T): C 176.018 176.018 174.247 1.771 RESID 51 (T): CA 62.063 62.063 63.335 -1.272 RESID 51 (T): CB 70.768 70.768 69.561 1.207 RESID 51 (T): H 8.277 8.277 8.684 -0.407 RESID 52 (K): N 114.615 114.615 115.817 -1.202 RESID 52 (K): HA 3.917 3.917 4.001 -0.084 RESID 52 (K): C 175.376 175.376 175.070 0.306 RESID 52 (K): CA 57.902 57.902 57.168 0.734 RESID 52 (K): CB 29.293 29.293 29.681 -0.388 RESID 52 (K): H 8.091 8.091 8.252 -0.161 RESID 53 (R): N 120.395 120.395 116.711 3.684 RESID 53 (R): HA 4.169 4.169 4.775 -0.606 RESID 53 (R): C 176.619 176.619 176.099 0.520 RESID 53 (R): CA 56.233 56.233 53.302 2.931 RESID 53 (R): CB 31.045 31.045 32.634 -1.589 RESID 53 (R): H 7.847 7.847 7.552 0.295 RESID 54 (S): N 116.987 116.987 116.051 0.936 RESID 54 (S): HA 4.186 4.186 4.324 -0.138 RESID 54 (S): C 175.755 175.755 175.526 0.229 RESID 54 (S): CA 58.559 58.559 58.510 0.049 RESID 54 (S): CB 63.922 63.922 63.722 0.200 RESID 54 (S): H 8.810 8.810 8.325 0.485 RESID 55 (R): N 123.427 123.427 128.466 -5.039 RESID 55 (R): HA 4.403 4.403 4.213 0.190 RESID 55 (R): C 177.962 177.962 176.676 1.286 RESID 55 (R): CA 56.096 56.096 56.012 0.084 RESID 55 (R): CB 31.294 31.294 30.078 1.216 RESID 55 (R): H 8.976 8.976 8.748 0.228 RESID 56 (G): N 107.308 107.308 106.683 0.625 RESID 56 (G): C 171.856 171.856 173.319 -1.463 RESID 56 (G): CA 45.669 45.669 45.172 0.497 RESID 56 (G): H 9.375 9.375 7.797 1.578 RESID 57 (F): N 112.537 112.537 115.105 -2.568 RESID 57 (F): HA 5.201 5.201 5.439 -0.238 RESID 57 (F): C 172.646 172.646 172.860 -0.214 RESID 57 (F): CA 54.918 54.918 54.742 0.176 RESID 57 (F): CB 41.743 41.743 41.060 0.683 RESID 57 (F): H 7.044 7.044 7.162 -0.118 RESID 58 (G): N 106.816 106.816 106.593 0.223 RESID 58 (G): C 169.931 169.931 171.155 -1.224 RESID 58 (G): CA 45.304 45.304 44.455 0.849 RESID 58 (G): H 8.345 8.345 8.216 0.129 RESID 59 (F): N 115.179 115.179 115.381 -0.202 RESID 59 (F): HA 5.645 5.645 5.666 -0.021 RESID 59 (F): C 174.929 174.929 174.270 0.659 RESID 59 (F): CA 56.541 56.541 56.108 0.433 RESID 59 (F): CB 43.984 43.984 43.721 0.263 RESID 59 (F): H 8.903 8.903 8.723 0.180 RESID 60 (V): N 115.310 115.310 116.897 -1.587 RESID 60 (V): HA 4.540 4.540 4.854 -0.314 RESID 60 (V): C 173.246 173.246 175.116 -1.870 RESID 60 (V): CA 59.421 59.421 60.125 -0.704 RESID 60 (V): CB 34.678 34.678 33.480 1.198 RESID 60 (V): H 8.569 8.569 8.970 -0.401 RESID 61 (T): N 120.158 120.158 124.126 -3.968 RESID 61 (T): HA 5.068 5.068 4.882 0.186 RESID 61 (T): C 173.985 173.985 174.213 -0.228 RESID 61 (T): CA 61.033 61.033 61.963 -0.930 RESID 61 (T): CB 70.114 70.114 69.492 0.622 RESID 61 (T): H 8.180 8.180 8.876 -0.696 RESID 62 (Y): N 125.280 125.280 126.575 -1.295 RESID 62 (Y): HA 5.357 5.357 4.619 0.738 RESID 62 (Y): C 176.696 176.696 176.878 -0.182 RESID 62 (Y): CA 58.297 58.297 58.989 -0.692 RESID 62 (Y): CB 42.217 42.217 40.219 1.998 RESID 62 (Y): H 8.407 8.407 9.258 -0.851 RESID 63 (A): N 121.648 121.648 122.437 -0.789 RESID 63 (A): HA 4.052 4.052 4.407 -0.355 RESID 63 (A): C 178.252 178.252 176.892 1.360 RESID 63 (A): CA 55.269 55.269 54.478 0.791 RESID 63 (A): CB 19.068 19.068 19.663 -0.595 RESID 63 (A): H 8.749 8.749 8.828 -0.079 RESID 64 (T): N 105.238 105.238 112.421 -7.183 RESID 64 (T): HA 4.902 4.902 4.919 -0.017 RESID 64 (T): C 174.667 174.667 174.645 0.022 RESID 64 (T): CA 59.184 59.184 60.298 -1.114 RESID 64 (T): CB 73.193 73.193 72.288 0.905 RESID 64 (T): H 7.992 7.992 7.503 0.489 RESID 65 (V): N 120.939 120.939 123.260 -2.321 RESID 65 (V): HA 3.670 3.670 3.782 -0.112 RESID 65 (V): C 177.446 177.446 176.769 0.677 RESID 65 (V): CA 65.535 65.535 64.769 0.766 RESID 65 (V): CB 31.538 31.538 32.335 -0.797 RESID 65 (V): H 8.968 8.968 9.360 -0.392 RESID 66 (E): N 120.818 120.818 119.768 1.050 RESID 66 (E): HA 4.045 4.045 3.936 0.109 RESID 66 (E): C 180.056 180.056 178.767 1.289 RESID 66 (E): CA 60.430 60.430 60.225 0.205 RESID 66 (E): CB 28.909 28.909 28.832 0.077 RESID 66 (E): H 8.686 8.686 8.720 -0.034 RESID 67 (E): N 120.729 120.729 117.846 2.883 RESID 67 (E): HA 3.853 3.853 4.006 -0.153 RESID 67 (E): C 177.040 177.040 178.278 -1.238 RESID 67 (E): CA 59.391 59.391 59.324 0.067 RESID 67 (E): CB 29.590 29.590 28.845 0.746 RESID 67 (E): H 7.487 7.487 8.397 -0.910 RESID 68 (V): N 118.408 118.408 119.699 -1.291 RESID 68 (V): HA 3.165 3.165 3.100 0.065 RESID 68 (V): C 178.293 178.293 177.716 0.577 RESID 68 (V): CA 66.391 66.391 66.163 0.228 RESID 68 (V): CB 31.092 31.092 31.236 -0.144 RESID 68 (V): H 6.882 6.882 7.152 -0.270 RESID 69 (D): N 119.356 119.356 120.085 -0.729 RESID 69 (D): HA 4.128 4.128 4.306 -0.178 RESID 69 (D): C 178.765 178.765 178.414 0.351 RESID 69 (D): CA 57.394 57.394 57.981 -0.587 RESID 69 (D): CB 39.879 39.879 40.456 -0.577 RESID 69 (D): H 8.109 8.109 7.679 0.430 RESID 70 (A): N 123.031 123.031 121.304 1.727 RESID 70 (A): HA 4.070 4.070 4.034 0.036 RESID 70 (A): C 180.518 180.518 179.339 1.179 RESID 70 (A): CA 55.209 55.209 55.302 -0.093 RESID 70 (A): CB 18.104 18.104 18.308 -0.204 RESID 70 (A): H 7.736 7.736 8.278 -0.542 RESID 71 (A): N 121.446 121.446 119.748 1.698 RESID 71 (A): HA 3.034 3.034 3.707 -0.673 RESID 71 (A): C 182.248 182.248 179.688 2.560 RESID 71 (A): CA 55.251 55.251 54.423 0.828 RESID 71 (A): CB 17.976 17.976 18.422 -0.447 RESID 71 (A): H 8.101 8.101 7.190 0.911 RESID 72 (M): N 118.027 118.027 118.211 -0.184 RESID 72 (M): HA 4.430 4.430 4.156 0.274 RESID 72 (M): C 179.409 179.409 178.990 0.419 RESID 72 (M): CA 56.379 56.379 58.562 -2.183 RESID 72 (M): CB 30.498 30.498 32.005 -1.507 RESID 72 (M): H 8.681 8.681 8.327 0.354 RESID 73 (N): N 119.415 119.415 118.257 1.158 RESID 73 (N): HA 4.627 4.627 4.559 0.068 RESID 73 (N): C 175.014 175.014 176.803 -1.789 RESID 73 (N): CA 54.323 54.323 55.513 -1.190 RESID 73 (N): CB 38.468 38.468 38.492 -0.024 RESID 73 (N): H 8.096 8.096 8.603 -0.507 RESID 74 (A): N 122.253 122.253 121.373 0.880 RESID 74 (A): HA 4.299 4.299 4.142 0.157 RESID 74 (A): C 175.305 175.305 177.428 -2.123 RESID 74 (A): CA 51.273 51.273 52.234 -0.961 RESID 74 (A): CB 18.922 18.922 18.547 0.375 RESID 74 (A): H 6.966 6.966 7.345 -0.379 RESID 75 (R): N 116.833 116.833 119.877 -3.044 RESID 75 (R): HA 3.608 3.608 4.298 -0.690 RESID 75 (R): CA 55.086 55.086 55.080 0.006 RESID 75 (R): CB 30.199 30.199 29.854 0.345 RESID 75 (R): H 6.749 6.749 7.299 -0.550 RESID 76 (P): HA 4.434 4.434 4.580 -0.146 RESID 76 (P): C 175.590 175.590 175.635 -0.045 RESID 76 (P): CA 61.614 61.614 62.841 -1.227 RESID 76 (P): CB 34.982 34.982 33.460 1.522 RESID 77 (H): N 122.039 122.039 119.128 2.911 RESID 77 (H): HA 4.559 4.559 4.931 -0.372 RESID 77 (H): C 173.137 173.137 174.408 -1.271 RESID 77 (H): CA 56.231 56.231 55.599 0.632 RESID 77 (H): CB 32.909 32.909 33.659 -0.750 RESID 77 (H): H 9.384 9.384 8.324 1.060 RESID 78 (K): N 125.607 125.607 123.064 2.543 RESID 78 (K): HA 4.939 4.939 5.170 -0.231 RESID 78 (K): C 174.858 174.858 174.664 0.194 RESID 78 (K): CA 54.755 54.755 55.491 -0.736 RESID 78 (K): CB 33.475 33.475 34.582 -1.107 RESID 78 (K): H 8.485 8.485 8.577 -0.092 RESID 79 (V): N 124.596 124.596 125.404 -0.808 RESID 79 (V): HA 3.955 3.955 4.023 -0.068 RESID 79 (V): C 176.295 176.295 175.487 0.808 RESID 79 (V): CA 60.737 60.737 61.299 -0.562 RESID 79 (V): CB 33.249 33.249 33.382 -0.133 RESID 79 (V): H 8.581 8.581 8.235 0.346 RESID 80 (D): N 128.668 128.668 125.995 2.673 RESID 80 (D): HA 4.228 4.228 4.318 -0.090 RESID 80 (D): C 175.744 175.744 176.190 -0.446 RESID 80 (D): CA 55.882 55.882 54.961 0.921 RESID 80 (D): CB 39.692 39.692 40.455 -0.763 RESID 80 (D): H 9.553 9.553 9.278 0.275 RESID 81 (G): N 101.527 101.527 103.104 -1.577 RESID 81 (G): C 173.560 173.560 173.641 -0.081 RESID 81 (G): CA 45.445 45.445 45.492 -0.047 RESID 81 (G): H 8.488 8.488 8.605 -0.117 RESID 82 (R): N 120.493 120.493 119.437 1.056 RESID 82 (R): HA 4.640 4.640 4.688 -0.048 RESID 82 (R): C 174.512 174.512 174.513 -0.001 RESID 82 (R): CA 53.161 53.161 54.377 -1.216 RESID 82 (R): CB 32.507 32.507 33.348 -0.841 RESID 82 (R): H 7.555 7.555 7.469 0.086 RESID 83 (V): N 124.855 124.855 126.519 -1.664 RESID 83 (V): HA 4.501 4.501 4.382 0.119 RESID 83 (V): C 176.701 176.701 175.388 1.313 RESID 83 (V): CA 63.290 63.290 63.159 0.131 RESID 83 (V): CB 30.867 30.867 31.772 -0.905 RESID 83 (V): H 8.633 8.633 8.564 0.069 RESID 84 (V): N 122.944 122.944 123.522 -0.578 RESID 84 (V): HA 4.667 4.667 4.920 -0.253 RESID 84 (V): C 174.969 174.969 174.458 0.511 RESID 84 (V): CA 59.499 59.499 58.989 0.510 RESID 84 (V): CB 32.761 32.761 34.805 -2.044 RESID 84 (V): H 8.391 8.391 8.439 -0.048 RESID 85 (E): N 120.907 120.907 123.175 -2.268 RESID 85 (E): HA 5.087 5.087 4.944 0.143 RESID 85 (E): CA 52.949 52.949 52.071 0.878 RESID 85 (E): CB 31.367 31.367 31.837 -0.470 RESID 85 (E): H 8.681 8.681 9.117 -0.436 RESID 86 (P): HA 5.383 5.383 4.569 0.814 RESID 86 (P): C 175.908 175.908 176.090 -0.182 RESID 86 (P): CA 61.444 61.444 62.756 -1.312 RESID 86 (P): CB 32.657 32.657 32.262 0.395 RESID 87 (K): N 121.252 121.252 120.983 0.269 RESID 87 (K): HA 4.688 4.688 4.969 -0.281 RESID 87 (K): C 175.676 175.676 175.812 -0.136 RESID 87 (K): CA 55.101 55.101 53.701 1.400 RESID 87 (K): CB 36.608 36.608 36.455 0.153 RESID 87 (K): H 9.397 9.397 8.577 0.820 RESID 88 (R): N 123.272 123.272 121.556 1.716 RESID 88 (R): HA 4.375 4.375 4.533 -0.158 RESID 88 (R): C 177.011 177.011 176.526 0.485 RESID 88 (R): CA 57.209 57.209 55.318 1.891 RESID 88 (R): CB 30.452 30.452 30.325 0.127 RESID 88 (R): H 8.940 8.940 8.835 0.105 RESID 89 (A): N 126.260 126.260 131.363 -5.103 RESID 89 (A): HA 4.259 4.259 4.571 -0.312 RESID 89 (A): C 177.452 177.452 177.180 0.272 RESID 89 (A): CA 53.712 53.712 52.423 1.289 RESID 89 (A): CB 18.824 18.824 18.815 0.009 RESID 89 (A): H 8.424 8.424 8.231 0.193 RESID 90 (V): N 115.835 115.835 125.009 -9.174 RESID 90 (V): HA 4.182 4.182 3.816 0.366 RESID 90 (V): C 175.397 175.397 176.686 -1.289 RESID 90 (V): CA 61.516 61.516 63.209 -1.693 RESID 90 (V): CB 33.448 33.448 32.381 1.067 RESID 90 (V): H 7.892 7.892 7.732 0.160 RESID 91 (S): N 119.224 119.224 119.168 0.056 RESID 91 (S): HA 4.420 4.420 4.236 0.184 RESID 91 (S): CA 57.888 57.888 59.641 -1.753 RESID 91 (S): CB 63.788 63.788 63.594 0.194 RESID 91 (S): H 8.327 8.327 8.598 -0.271 RESID 92 (R): HA 4.231 4.231 3.978 0.253 RESID 92 (R): C 176.651 176.651 178.064 -1.413 RESID 92 (R): CA 56.671 56.671 58.786 -2.115 RESID 92 (R): CB 30.776 30.776 29.830 0.946 RESID 92 (R): H 8.425 8.425 8.725 -0.300 RESID 93 (E): N 121.483 121.483 117.395 4.088 RESID 93 (E): HA 4.181 4.181 4.054 0.127 RESID 93 (E): C 176.605 176.605 179.032 -2.427 RESID 93 (E): CA 57.185 57.185 59.104 -1.919 RESID 93 (E): CB 30.015 30.015 29.164 0.851 RESID 93 (E): H 8.503 8.503 8.493 0.010 RESID 94 (D): N 121.305 121.305 118.883 2.422 RESID 94 (D): HA 4.540 4.540 4.609 -0.069 RESID 94 (D): C 176.744 176.744 178.400 -1.656 RESID 94 (D): CA 54.678 54.678 55.551 -0.873 RESID 94 (D): CB 41.183 41.183 40.830 0.353 RESID 94 (D): H 8.229 8.229 7.912 0.317 RESID 95 (S): N 115.787 115.787 115.413 0.374 RESID 95 (S): HA 4.286 4.286 4.098 0.188 RESID 95 (S): C 174.602 174.602 175.753 -1.151 RESID 95 (S): CA 58.957 58.957 60.192 -1.235 RESID 95 (S): CB 64.524 64.524 63.204 1.320 RESID 95 (S): H 8.109 8.109 7.858 0.251 RESID 96 (Q): N 120.796 120.796 119.744 1.052 RESID 96 (Q): HA 4.297 4.297 4.145 0.152 RESID 96 (Q): C 175.742 175.742 176.171 -0.429 RESID 96 (Q): CA 55.721 55.721 56.805 -1.084 RESID 96 (Q): CB 29.313 29.313 29.068 0.245 RESID 96 (Q): H 8.161 8.161 7.414 0.747 RESID 97 (R): N 122.462 122.462 120.373 2.089 RESID 97 (R): HA 4.552 4.552 4.588 -0.036 RESID 97 (R): CA 54.096 54.096 52.514 1.582 RESID 97 (R): CB 30.115 30.115 28.730 1.385 RESID 97 (R): H 8.029 8.029 7.624 0.405 RESID 98 (P): HA 4.362 4.362 4.334 0.028 RESID 98 (P): C 177.715 177.715 177.443 0.272 RESID 98 (P): CA 63.592 63.592 63.554 0.038 RESID 98 (P): CB 31.955 31.955 31.131 0.824 RESID 99 (G): N 109.572 109.572 113.390 -3.818 RESID 99 (G): C 174.356 174.356 175.123 -0.767 RESID 99 (G): CA 45.395 45.395 44.789 0.606 RESID 99 (G): H 8.516 8.516 8.635 -0.119 RESID 100 (A): N 123.418 123.418 123.686 -0.268 RESID 100 (A): HA 4.141 4.141 3.888 0.253 RESID 100 (A): CA 53.160 53.160 54.199 -1.039 RESID 100 (A): CB 19.185 19.185 19.290 -0.105 RESID 100 (A): H 8.015 8.015 7.294 0.721 RESID 101 (H): HA 4.502 4.502 4.584 -0.082 RESID 101 (H): C 175.102 175.102 174.558 0.544 RESID 101 (H): CA 56.309 56.309 53.885 2.424 RESID 101 (H): CB 30.450 30.450 29.226 1.224 RESID 102 (L): N 122.495 122.495 120.181 2.314 RESID 102 (L): HA 4.263 4.263 4.411 -0.148 RESID 102 (L): C 177.020 177.020 177.162 -0.142 RESID 102 (L): CA 54.934 54.934 54.694 0.239 RESID 102 (L): CB 42.414 42.414 43.252 -0.838 RESID 102 (L): H 7.774 7.774 6.994 0.780 RESID 103 (T): N 115.720 115.720 118.598 -2.878 RESID 103 (T): HA 4.220 4.220 4.206 0.014 RESID 103 (T): C 174.185 174.185 173.892 0.293 RESID 103 (T): CA 60.917 60.917 62.647 -1.730 RESID 103 (T): CB 69.340 69.340 67.361 1.979 RESID 103 (T): H 8.001 8.001 8.335 -0.334 RESID 104 (V): N 122.004 122.004 121.666 0.338 RESID 104 (V): HA 4.330 4.330 4.614 -0.284 RESID 104 (V): C 175.294 175.294 174.660 0.634 RESID 104 (V): CA 61.877 61.877 59.797 2.079 RESID 104 (V): CB 34.220 34.220 34.926 -0.706 RESID 104 (V): H 8.191 8.191 7.873 0.318 RESID 105 (K): N 121.406 121.406 124.316 -2.910 RESID 105 (K): HA 4.498 4.498 4.520 -0.022 RESID 105 (K): C 173.482 173.482 175.760 -2.278 RESID 105 (K): CA 56.433 56.433 55.630 0.803 RESID 105 (K): CB 33.245 33.245 32.690 0.555 RESID 105 (K): H 8.672 8.672 8.650 0.022 RESID 106 (K): N 121.756 121.756 119.619 2.137 RESID 106 (K): HA 5.623 5.623 5.473 0.150 RESID 106 (K): C 175.153 175.153 175.432 -0.279 RESID 106 (K): CA 54.537 54.537 54.804 -0.267 RESID 106 (K): CB 37.407 37.407 36.390 1.017 RESID 106 (K): H 7.134 7.134 7.770 -0.636 RESID 107 (I): N 115.982 115.982 118.435 -2.453 RESID 107 (I): HA 5.110 5.110 5.309 -0.199 RESID 107 (I): C 174.525 174.525 174.100 0.425 RESID 107 (I): CA 59.009 59.009 58.962 0.047 RESID 107 (I): CB 40.552 40.552 41.512 -0.960 RESID 107 (I): H 8.948 8.948 8.880 0.068 RESID 108 (F): N 124.182 124.182 124.541 -0.359 RESID 108 (F): HA 4.696 4.696 4.798 -0.102 RESID 108 (F): C 173.422 173.422 173.417 0.005 RESID 108 (F): CA 56.567 56.567 55.788 0.779 RESID 108 (F): CB 41.596 41.596 41.793 -0.197 RESID 108 (F): H 9.103 9.103 8.738 0.365 RESID 109 (V): N 126.956 126.956 126.307 0.649 RESID 109 (V): HA 4.497 4.497 4.906 -0.409 RESID 109 (V): C 174.097 174.097 174.178 -0.081 RESID 109 (V): CA 60.493 60.493 60.063 0.430 RESID 109 (V): CB 33.266 33.266 33.337 -0.071 RESID 109 (V): H 8.338 8.338 8.432 -0.094 RESID 110 (G): N 113.617 113.617 113.077 0.540 RESID 110 (G): C 174.325 174.325 173.420 0.905 RESID 110 (G): CA 44.011 44.011 43.305 0.706 RESID 110 (G): H 9.173 9.173 8.639 0.534 RESID 111 (G): N 106.411 106.411 111.484 -5.073 RESID 111 (G): CA 46.359 46.359 45.047 1.312 RESID 111 (G): H 8.221 8.221 8.589 -0.368 RESID 116 (T): HA 4.322 4.322 4.968 -0.646 RESID 116 (T): C 173.380 173.380 173.857 -0.477 RESID 116 (T): CA 63.000 63.000 61.526 1.474 RESID 117 (E): N 130.298 130.298 127.597 2.701 RESID 117 (E): HA 4.632 4.632 4.790 -0.158 RESID 117 (E): C 177.632 177.632 176.114 1.518 RESID 117 (E): CA 53.853 53.853 53.967 -0.114 RESID 117 (E): CB 32.977 32.977 31.605 1.372 RESID 117 (E): H 11.190 11.190 9.158 2.032 RESID 118 (E): N 122.126 122.126 120.802 1.324 RESID 118 (E): HA 3.627 3.627 3.959 -0.332 RESID 118 (E): C 179.294 179.294 177.790 1.504 RESID 118 (E): CA 61.689 61.689 60.591 1.098 RESID 118 (E): CB 29.075 29.075 29.504 -0.429 RESID 118 (E): H 9.339 9.339 8.858 0.481 RESID 119 (H): N 113.514 113.514 117.536 -4.022 RESID 119 (H): HA 4.265 4.265 4.219 0.046 RESID 119 (H): C 176.566 176.566 177.386 -0.820 RESID 119 (H): CA 58.917 58.917 59.397 -0.480 RESID 119 (H): CB 28.187 28.187 29.665 -1.478 RESID 119 (H): H 8.240 8.240 8.564 -0.324 RESID 120 (H): N 118.629 118.629 117.721 0.908 RESID 120 (H): HA 4.332 4.332 4.126 0.206 RESID 120 (H): C 179.713 179.713 177.396 2.317 RESID 120 (H): CA 60.310 60.310 59.180 1.130 RESID 120 (H): CB 32.233 32.233 30.076 2.157 RESID 120 (H): H 6.474 6.474 7.269 -0.795 RESID 121 (L): N 117.249 117.249 115.950 1.299 RESID 121 (L): HA 4.179 4.179 4.378 -0.199 RESID 121 (L): C 178.020 178.020 178.530 -0.510 RESID 121 (L): CA 57.924 57.924 57.442 0.482 RESID 121 (L): CB 42.577 42.577 41.336 1.241 RESID 121 (L): H 7.132 7.132 7.686 -0.554 RESID 122 (R): N 121.766 121.766 121.577 0.189 RESID 122 (R): HA 3.741 3.741 4.057 -0.316 RESID 122 (R): C 177.023 177.023 177.967 -0.944 RESID 122 (R): CA 60.508 60.508 59.942 0.566 RESID 122 (R): CB 30.256 30.256 29.842 0.414 RESID 122 (R): H 8.759 8.759 8.761 -0.002 RESID 123 (D): N 116.299 116.299 117.793 -1.494 RESID 123 (D): HA 4.294 4.294 4.393 -0.099 RESID 123 (D): C 178.057 178.057 178.001 0.056 RESID 123 (D): CA 57.076 57.076 57.423 -0.347 RESID 123 (D): CB 40.572 40.572 40.641 -0.069 RESID 123 (D): H 8.423 8.423 8.056 0.367 RESID 124 (Y): N 115.172 115.172 119.579 -4.407 RESID 124 (Y): HA 4.338 4.338 4.202 0.136 RESID 124 (Y): C 177.688 177.688 177.720 -0.032 RESID 124 (Y): CA 61.660 61.660 61.215 0.445 RESID 124 (Y): CB 39.847 39.847 38.910 0.937 RESID 124 (Y): H 7.212 7.212 7.401 -0.189 RESID 125 (F): N 113.932 113.932 117.823 -3.891 RESID 125 (F): HA 4.515 4.515 4.343 0.172 RESID 125 (F): C 178.209 178.209 178.368 -0.159 RESID 125 (F): CA 63.404 63.404 61.228 2.176 RESID 125 (F): CB 38.614 38.614 38.579 0.035 RESID 125 (F): H 8.802 8.802 8.900 -0.098 RESID 126 (E): N 120.515 120.515 118.890 1.625 RESID 126 (E): HA 4.884 4.884 4.491 0.393 RESID 126 (E): C 177.936 177.936 177.313 0.623 RESID 126 (E): CA 58.560 58.560 58.149 0.411 RESID 126 (E): CB 28.516 28.516 29.298 -0.782 RESID 126 (E): H 8.869 8.869 8.262 0.607 RESID 127 (Q): N 115.855 115.855 115.866 -0.011 RESID 127 (Q): HA 4.055 4.055 4.002 0.053 RESID 127 (Q): C 176.656 176.656 177.632 -0.976 RESID 127 (Q): CA 57.566 57.566 57.741 -0.175 RESID 127 (Q): CB 29.047 29.047 28.741 0.306 RESID 127 (Q): H 7.105 7.105 7.652 -0.547 RESID 128 (Y): N 116.626 116.626 116.776 -0.150 RESID 128 (Y): HA 4.328 4.328 4.401 -0.073 RESID 128 (Y): C 175.596 175.596 175.422 0.174 RESID 128 (Y): CA 59.492 59.492 59.776 -0.284 RESID 128 (Y): CB 39.539 39.539 40.075 -0.536 RESID 128 (Y): H 7.950 7.950 7.845 0.105 RESID 129 (G): N 107.386 107.386 102.259 5.127 RESID 129 (G): C 170.407 170.407 172.000 -1.593 RESID 129 (G): CA 44.819 44.819 45.305 -0.486 RESID 129 (G): H 7.492 7.492 7.658 -0.166 RESID 130 (K): N 117.786 117.786 121.656 -3.870 RESID 130 (K): HA 4.315 4.315 4.352 -0.037 RESID 130 (K): C 177.097 177.097 175.419 1.678 RESID 130 (K): CA 56.938 56.938 56.186 0.752 RESID 130 (K): CB 33.199 33.199 33.297 -0.097 RESID 130 (K): H 8.135 8.135 8.631 -0.496 RESID 131 (I): N 127.829 127.829 127.221 0.608 RESID 131 (I): HA 3.681 3.681 3.887 -0.206 RESID 131 (I): C 175.841 175.841 176.065 -0.224 RESID 131 (I): CA 61.625 61.625 60.496 1.129 RESID 131 (I): CB 40.441 40.441 39.293 1.148 RESID 131 (I): H 8.917 8.917 8.605 0.312 RESID 132 (E): N 128.437 128.437 128.126 0.311 RESID 132 (E): HA 4.320 4.320 4.294 0.026 RESID 132 (E): C 176.192 176.192 175.942 0.250 RESID 132 (E): CA 57.816 57.816 58.302 -0.486 RESID 132 (E): CB 31.670 31.670 31.082 0.588 RESID 132 (E): H 9.136 9.136 8.701 0.435 RESID 133 (V): N 115.096 115.096 116.789 -1.693 RESID 133 (V): HA 4.316 4.316 4.288 0.028 RESID 133 (V): C 172.860 172.860 173.537 -0.677 RESID 133 (V): CA 61.258 61.258 60.896 0.362 RESID 133 (V): CB 35.526 35.526 34.664 0.862 RESID 133 (V): H 7.272 7.272 7.415 -0.143 RESID 134 (I): N 126.870 126.870 124.373 2.497 RESID 134 (I): HA 4.464 4.464 4.398 0.066 RESID 134 (I): C 174.004 174.004 174.867 -0.863 RESID 134 (I): CA 60.904 60.904 60.573 0.331 RESID 134 (I): CB 40.408 40.408 39.758 0.650 RESID 134 (I): H 8.566 8.566 8.420 0.146 RESID 135 (E): N 128.037 128.037 128.600 -0.563 RESID 135 (E): HA 4.642 4.642 4.692 -0.050 RESID 135 (E): C 174.883 174.883 175.313 -0.430 RESID 135 (E): CA 54.640 54.640 55.214 -0.574 RESID 135 (E): CB 33.259 33.259 30.768 2.491 RESID 135 (E): H 9.019 9.019 8.938 0.081 RESID 136 (I): N 126.668 126.668 126.328 0.340 RESID 136 (I): HA 3.898 3.898 4.370 -0.472 RESID 136 (I): C 176.157 176.157 175.373 0.784 RESID 136 (I): CA 61.336 61.336 59.693 1.643 RESID 136 (I): CB 37.397 37.397 37.507 -0.110 RESID 136 (I): H 8.967 8.967 8.691 0.276 RESID 137 (M): N 126.115 126.115 128.361 -2.246 RESID 137 (M): HA 4.679 4.679 4.821 -0.142 RESID 137 (M): C 176.723 176.723 175.290 1.433 RESID 137 (M): CA 55.163 55.163 53.720 1.443 RESID 137 (M): CB 30.841 30.841 31.217 -0.376 RESID 137 (M): H 7.656 7.656 8.687 -1.031 RESID 138 (T): N 116.735 116.735 115.137 1.598 RESID 138 (T): HA 4.746 4.746 4.958 -0.212 RESID 138 (T): C 173.642 173.642 173.514 0.128 RESID 138 (T): CA 60.385 60.385 59.721 0.664 RESID 138 (T): CB 72.028 72.028 72.229 -0.201 RESID 138 (T): H 8.551 8.551 8.500 0.051 RESID 139 (D): N 123.899 123.899 121.050 2.849 RESID 139 (D): HA 4.677 4.677 4.737 -0.060 RESID 139 (D): CA 53.728 53.728 52.830 0.898 RESID 139 (D): CB 42.270 42.270 42.986 -0.716 RESID 139 (D): H 8.818 8.818 8.600 0.218 RESID 140 (R): HA 4.037 4.037 4.148 -0.111 RESID 140 (R): C 177.886 177.886 177.254 0.632 RESID 140 (R): CB 29.886 29.886 30.454 -0.568 RESID 141 (G): N 107.951 107.951 106.883 1.068 RESID 141 (G): C 174.861 174.861 175.928 -1.067 RESID 141 (G): CA 46.490 46.490 45.728 0.762 RESID 141 (G): H 8.635 8.635 8.169 0.466 RESID 142 (S): N 114.044 114.044 115.834 -1.790 RESID 142 (S): HA 4.533 4.533 4.518 0.015 RESID 142 (S): C 176.080 176.080 175.074 1.006 RESID 142 (S): CA 58.429 58.429 58.838 -0.409 RESID 142 (S): CB 65.439 65.439 64.041 1.398 RESID 142 (S): H 8.034 8.034 8.929 -0.895 RESID 143 (G): N 112.348 112.348 108.331 4.017 RESID 143 (G): C 173.949 173.949 173.775 0.174 RESID 143 (G): CA 45.703 45.703 45.641 0.062 RESID 143 (G): H 8.363 8.363 7.497 0.866 RESID 144 (K): N 119.966 119.966 119.024 0.942 RESID 144 (K): HA 4.273 4.273 4.448 -0.175 RESID 144 (K): C 176.969 176.969 176.423 0.546 RESID 144 (K): CA 56.145 56.145 53.954 2.191 RESID 144 (K): CB 33.378 33.378 33.525 -0.147 RESID 144 (K): H 7.786 7.786 7.680 0.106 RESID 145 (K): N 123.668 123.668 122.492 1.176 RESID 145 (K): HA 4.187 4.187 4.343 -0.156 RESID 145 (K): C 177.498 177.498 177.111 0.387 RESID 145 (K): CA 57.392 57.392 56.684 0.708 RESID 145 (K): CB 32.577 32.577 32.095 0.482 RESID 145 (K): H 8.968 8.968 8.601 0.367 RESID 146 (R): N 119.700 119.700 123.180 -3.480 RESID 146 (R): HA 4.294 4.294 4.125 0.169 RESID 146 (R): CA 56.365 56.365 55.101 1.264 RESID 146 (R): CB 30.786 30.786 29.527 1.258 RESID 146 (R): H 8.095 8.095 8.546 -0.451 RESID 147 (G): N 110.572 110.572 106.052 4.520 RESID 147 (G): C 173.384 173.384 172.968 0.416 RESID 147 (G): CA 45.440 45.440 44.988 0.452 RESID 147 (G): H 8.401 8.401 8.495 -0.094 RESID 148 (F): N 114.199 114.199 114.336 -0.137 RESID 148 (F): HA 5.194 5.194 5.430 -0.236 RESID 148 (F): C 172.409 172.409 172.748 -0.339 RESID 148 (F): CA 55.282 55.282 55.014 0.268 RESID 148 (F): CB 41.869 41.869 40.880 0.989 RESID 148 (F): H 7.255 7.255 6.881 0.374 RESID 149 (A): N 121.427 121.427 119.636 1.791 RESID 149 (A): HA 4.966 4.966 4.788 0.178 RESID 149 (A): C 174.084 174.084 174.483 -0.399 RESID 149 (A): CA 49.755 49.755 50.823 -1.068 RESID 149 (A): CB 25.094 25.094 22.589 2.505 RESID 149 (A): H 8.786 8.786 8.772 0.014 RESID 150 (F): N 114.425 114.425 116.551 -2.126 RESID 150 (F): HA 5.874 5.874 5.513 0.361 RESID 150 (F): C 176.196 176.196 174.470 1.726 RESID 150 (F): CA 56.070 56.070 56.737 -0.667 RESID 150 (F): CB 43.251 43.251 44.095 -0.844 RESID 150 (F): H 8.689 8.689 9.163 -0.474 RESID 151 (V): N 122.489 122.489 121.451 1.038 RESID 151 (V): HA 4.375 4.375 4.462 -0.087 RESID 151 (V): C 173.932 173.932 174.938 -1.006 RESID 151 (V): CA 61.454 61.454 61.071 0.383 RESID 151 (V): CB 33.869 33.869 34.490 -0.621 RESID 151 (V): H 8.559 8.559 8.993 -0.434 RESID 152 (T): N 123.112 123.112 123.331 -0.219 RESID 152 (T): HA 4.995 4.995 4.814 0.181 RESID 152 (T): C 174.047 174.047 173.577 0.470 RESID 152 (T): CA 61.931 61.931 62.127 -0.196 RESID 152 (T): CB 69.689 69.689 69.544 0.145 RESID 152 (T): H 8.723 8.723 8.544 0.179 RESID 153 (F): N 127.746 127.746 126.604 1.142 RESID 153 (F): HA 4.840 4.840 4.711 0.129 RESID 153 (F): C 174.720 174.720 175.087 -0.367 RESID 153 (F): CA 58.098 58.098 58.199 -0.101 RESID 153 (F): CB 41.706 41.706 41.627 0.079 RESID 153 (F): H 9.368 9.368 9.261 0.107 RESID 154 (D): N 118.371 118.371 120.209 -1.838 RESID 154 (D): HA 4.486 4.486 4.562 -0.076 RESID 154 (D): C 175.668 175.668 175.499 0.169 RESID 154 (D): CA 56.114 56.114 56.350 -0.236 RESID 154 (D): CB 42.576 42.576 42.517 0.059 RESID 154 (D): H 8.196 8.196 8.851 -0.655 RESID 155 (D): N 117.144 117.144 117.327 -0.183 RESID 155 (D): HA 4.909 4.909 4.860 0.049 RESID 155 (D): C 176.392 176.392 176.300 0.092 RESID 155 (D): CA 52.615 52.615 52.732 -0.117 RESID 155 (D): CB 44.471 44.471 44.307 0.164 RESID 155 (D): H 8.323 8.323 7.843 0.480 RESID 156 (H): N 121.508 121.508 120.119 1.389 RESID 156 (H): HA 4.336 4.336 4.591 -0.255 RESID 156 (H): C 176.855 176.855 176.383 0.472 RESID 156 (H): CA 58.593 58.593 57.224 1.369 RESID 156 (H): CB 29.703 29.703 29.774 -0.071 RESID 156 (H): H 8.492 8.492 8.357 0.135 RESID 157 (D): N 122.539 122.539 120.589 1.950 RESID 157 (D): HA 4.254 4.254 4.358 -0.104 RESID 157 (D): C 178.233 178.233 178.243 -0.010 RESID 157 (D): CA 57.047 57.047 57.813 -0.766 RESID 157 (D): CB 40.875 40.875 40.679 0.196 RESID 157 (D): H 8.345 8.345 8.461 -0.116 RESID 158 (S): N 113.623 113.623 113.113 0.510 RESID 158 (S): HA 3.899 3.899 4.206 -0.307 RESID 158 (S): C 174.750 174.750 175.844 -1.094 RESID 158 (S): CA 61.914 61.914 61.039 0.875 RESID 158 (S): CB 63.088 63.088 62.647 0.441 RESID 158 (S): H 7.424 7.424 8.115 -0.691 RESID 159 (V): N 118.448 118.448 123.022 -4.574 RESID 159 (V): HA 2.913 2.913 3.350 -0.437 RESID 159 (V): C 177.269 177.269 177.208 0.061 RESID 159 (V): CA 66.512 66.512 65.880 0.632 RESID 159 (V): CB 31.395 31.395 31.260 0.135 RESID 159 (V): H 6.484 6.484 7.145 -0.661 RESID 160 (D): N 119.064 119.064 119.454 -0.390 RESID 160 (D): HA 4.275 4.275 4.379 -0.104 RESID 160 (D): C 178.284 178.284 178.634 -0.350 RESID 160 (D): CA 57.798 57.798 57.561 0.237 RESID 160 (D): CB 40.288 40.288 40.656 -0.367 RESID 160 (D): H 7.663 7.663 8.564 -0.901 RESID 161 (K): N 116.568 116.568 119.149 -2.581 RESID 161 (K): HA 4.030 4.030 4.090 -0.060 RESID 161 (K): C 178.205 178.205 178.607 -0.402 RESID 161 (K): CA 58.796 58.796 59.414 -0.618 RESID 161 (K): CB 33.298 33.298 32.587 0.712 RESID 161 (K): H 7.465 7.465 7.430 0.035 RESID 162 (I): N 119.457 119.457 118.225 1.232 RESID 162 (I): HA 3.241 3.241 3.678 -0.437 RESID 162 (I): C 179.129 179.129 178.030 1.099 RESID 162 (I): CA 65.201 65.201 64.409 0.792 RESID 162 (I): CB 39.170 39.170 37.926 1.244 RESID 162 (I): H 7.367 7.367 7.005 0.362 RESID 163 (V): N 109.705 109.705 116.619 -6.914 RESID 163 (V): HA 4.093 4.093 3.951 0.142 RESID 163 (V): C 176.685 176.685 176.583 0.102 RESID 163 (V): CA 64.137 64.137 64.490 -0.353 RESID 163 (V): CB 30.720 30.720 30.787 -0.067 RESID 163 (V): H 7.814 7.814 7.770 0.044 RESID 164 (I): N 118.885 118.885 118.343 0.542 RESID 164 (I): HA 3.968 3.968 3.873 0.095 RESID 164 (I): C 176.006 176.006 176.326 -0.320 RESID 164 (I): CA 63.328 63.328 63.594 -0.266 RESID 164 (I): CB 38.136 38.136 38.362 -0.226 RESID 164 (I): H 6.979 6.979 7.066 -0.087 RESID 165 (Q): N 120.509 120.509 118.074 2.435 RESID 165 (Q): HA 4.472 4.472 4.439 0.033 RESID 165 (Q): C 174.808 174.808 174.908 -0.100 RESID 165 (Q): CA 54.743 54.743 54.504 0.239 RESID 165 (Q): CB 30.183 30.183 28.532 1.651 RESID 165 (Q): H 7.490 7.490 7.660 -0.170 RESID 166 (K): N 122.953 122.953 123.298 -0.345 RESID 166 (K): HA 3.992 3.992 3.927 0.065 RESID 166 (K): C 175.496 175.496 174.927 0.569 RESID 166 (K): CA 59.718 59.718 59.031 0.687 RESID 166 (K): CB 33.115 33.115 32.998 0.117 RESID 166 (K): H 8.085 8.085 8.387 -0.302 RESID 167 (Y): N 114.210 114.210 115.276 -1.066 RESID 167 (Y): HA 5.457 5.457 5.479 -0.022 RESID 167 (Y): C 175.593 175.593 175.683 -0.090 RESID 167 (Y): CA 56.417 56.417 56.193 0.224 RESID 167 (Y): CB 40.057 40.057 41.141 -1.084 RESID 167 (Y): H 7.740 7.740 7.550 0.190 RESID 168 (H): N 122.617 122.617 121.832 0.785 RESID 168 (H): HA 4.526 4.526 5.102 -0.576 RESID 168 (H): C 174.213 174.213 173.960 0.253 RESID 168 (H): CA 55.233 55.233 55.211 0.022 RESID 168 (H): CB 34.906 34.906 34.878 0.028 RESID 168 (H): H 9.035 9.035 9.347 -0.312 RESID 169 (T): N 121.981 121.981 119.506 2.475 RESID 169 (T): HA 4.722 4.722 4.752 -0.030 RESID 169 (T): C 172.973 172.973 173.720 -0.747 RESID 169 (T): CA 61.620 61.620 62.073 -0.453 RESID 169 (T): CB 68.692 68.692 69.059 -0.367 RESID 169 (T): H 8.784 8.784 8.702 0.082 RESID 170 (V): N 125.540 125.540 126.471 -0.931 RESID 170 (V): HA 3.751 3.751 3.842 -0.091 RESID 170 (V): C 175.997 175.997 176.166 -0.169 RESID 170 (V): CA 60.770 60.770 59.703 1.067 RESID 170 (V): CB 34.216 34.216 33.514 0.702 RESID 170 (V): H 8.268 8.268 8.596 -0.328 RESID 171 (N): N 126.811 126.811 123.635 3.176 RESID 171 (N): HA 4.065 4.065 4.193 -0.128 RESID 171 (N): C 174.266 174.266 175.456 -1.190 RESID 171 (N): CA 53.184 53.184 53.740 -0.556 RESID 171 (N): CB 37.436 37.436 37.504 -0.068 RESID 171 (N): H 9.437 9.437 9.047 0.390 RESID 172 (G): N 100.629 100.629 102.880 -2.251 RESID 172 (G): C 173.335 173.335 174.250 -0.915 RESID 172 (G): CA 45.154 45.154 45.448 -0.294 RESID 172 (G): H 8.194 8.194 8.460 -0.266 RESID 173 (H): N 119.555 119.555 119.034 0.521 RESID 173 (H): HA 4.860 4.860 4.651 0.209 RESID 173 (H): CA 53.723 53.723 54.919 -1.196 RESID 173 (H): CB 31.589 31.589 32.815 -1.226 RESID 173 (H): H 7.657 7.657 7.997 -0.340 RESID 174 (N): N 122.936 122.936 122.811 0.125 RESID 174 (N): HA 4.794 4.794 4.983 -0.189 RESID 174 (N): C 174.918 174.918 175.003 -0.085 RESID 174 (N): CA 53.748 53.748 53.476 0.272 RESID 174 (N): CB 38.185 38.185 38.454 -0.269 RESID 174 (N): H 8.828 8.828 8.631 0.197 RESID 175 (C): N 126.425 126.425 124.825 1.600 RESID 175 (C): HA 4.872 4.872 4.891 -0.019 RESID 175 (C): C 173.853 173.853 173.691 0.162 RESID 175 (C): CA 59.380 59.380 56.547 2.833 RESID 175 (C): CB 29.966 29.966 31.031 -1.065 RESID 175 (C): H 9.078 9.078 9.150 -0.072 RESID 176 (E): N 124.488 124.488 121.501 2.987 RESID 176 (E): HA 4.661 4.661 4.663 -0.002 RESID 176 (E): C 175.343 175.343 175.482 -0.139 RESID 176 (E): CA 55.296 55.296 55.200 0.096 RESID 176 (E): CB 31.550 31.550 31.377 0.173 RESID 176 (E): H 8.161 8.161 9.068 -0.907 RESID 177 (V): N 122.521 122.521 119.452 3.069 RESID 177 (V): HA 5.628 5.628 5.655 -0.027 RESID 177 (V): C 175.720 175.720 174.295 1.425 RESID 177 (V): CA 59.713 59.713 58.828 0.885 RESID 177 (V): CB 34.523 34.523 36.017 -1.494 RESID 177 (V): H 8.684 8.684 8.889 -0.205 RESID 178 (R): N 119.915 119.915 118.939 0.976 RESID 178 (R): HA 4.746 4.746 4.590 0.156 RESID 178 (R): C 175.689 175.689 174.464 1.225 RESID 178 (R): CA 54.212 54.212 55.255 -1.043 RESID 178 (R): CB 34.184 34.184 32.380 1.804 RESID 178 (R): H 8.701 8.701 8.171 0.530 RESID 179 (K): N 121.001 121.001 121.110 -0.109 RESID 179 (K): HA 4.098 4.098 4.295 -0.198 RESID 179 (K): C 176.026 176.026 175.829 0.197 RESID 179 (K): CA 59.027 59.027 56.552 2.475 RESID 179 (K): CB 33.377 33.377 31.229 2.148 RESID 179 (K): H 8.990 8.990 8.527 0.463 RESID 180 (A): N 126.810 126.810 129.017 -2.207 RESID 180 (A): HA 4.565 4.565 4.711 -0.146 RESID 180 (A): C 175.318 175.318 175.191 0.127 RESID 180 (A): CA 51.432 51.432 50.815 0.618 RESID 180 (A): CB 19.201 19.201 22.236 -3.035 RESID 180 (A): H 8.378 8.378 8.825 -0.447 RESID 181 (L): N 122.300 122.300 119.462 2.838 RESID 181 (L): HA 4.401 4.401 4.736 -0.335 RESID 181 (L): CA 54.737 54.737 53.034 1.703 RESID 181 (L): CB 43.199 43.199 44.833 -1.634 RESID 181 (L): H 8.001 8.001 8.548 -0.547 RESID 182 (S): HA 4.406 4.406 4.371 0.035 RESID 182 (S): CA 58.100 58.100 57.190 0.910 RESID 182 (S): CB 64.440 64.440 64.674 -0.234 RESID 183 (K): HA 4.101 4.101 3.961 0.140 RESID 183 (K): C 177.343 177.343 178.527 -1.184 RESID 183 (K): CA 57.744 57.744 59.496 -1.752 RESID 183 (K): CB 32.586 32.586 32.329 0.257 RESID 184 (Q): N 120.056 120.056 117.196 2.860 RESID 184 (Q): HA 4.167 4.167 4.051 0.116 RESID 184 (Q): C 176.718 176.718 178.493 -1.775 RESID 184 (Q): CA 56.981 56.981 58.971 -1.990 RESID 184 (Q): CB 28.990 28.990 28.442 0.548 RESID 184 (Q): H 8.320 8.320 8.158 0.162 RESID 185 (E): N 121.610 121.610 119.379 2.231 RESID 185 (E): HA 4.132 4.132 4.101 0.031 RESID 185 (E): C 177.117 177.117 178.923 -1.806 RESID 185 (E): CA 57.234 57.234 58.744 -1.510 RESID 185 (E): CB 30.235 30.235 29.530 0.705 RESID 185 (E): H 8.143 8.143 7.541 0.602 RESID 186 (M): N 120.092 120.092 117.959 2.133 RESID 186 (M): HA 4.289 4.289 4.170 0.119 RESID 186 (M): C 176.438 176.438 178.091 -1.653 RESID 186 (M): CA 56.069 56.069 58.391 -2.321 RESID 186 (M): CB 32.847 32.847 32.952 -0.105 RESID 186 (M): H 8.195 8.195 8.084 0.111 RESID 187 (A): N 124.104 124.104 120.106 3.998 RESID 187 (A): HA 4.297 4.297 4.317 -0.020 RESID 187 (A): C 178.107 178.107 177.161 0.946 RESID 187 (A): CA 52.912 52.912 52.611 0.301 RESID 187 (A): CB 19.060 19.060 18.606 0.454 RESID 187 (A): H 8.060 8.060 8.055 0.005 RESID 188 (S): N 114.374 114.374 110.347 4.027 RESID 188 (S): HA 4.357 4.357 4.014 0.343 RESID 188 (S): C 174.757 174.757 173.364 1.393 RESID 188 (S): CA 58.598 58.598 59.311 -0.713 RESID 188 (S): CB 63.734 63.734 62.053 1.681 RESID 188 (S): H 8.173 8.173 7.458 0.715 RESID 189 (A): N 125.637 125.637 123.356 2.281 RESID 189 (A): HA 4.246 4.246 4.652 -0.406 RESID 189 (A): CA 53.015 53.015 50.751 2.264 RESID 189 (A): CB 19.069 19.069 19.844 -0.775 RESID 189 (A): H 8.207 8.207 7.934 0.273 N HA C CA CB H RESID 6 (S): -0.146 0.019 ----- -1.847 1.230 -0.400 RESID 7 (P): ----- -0.113 0.404 0.381 -0.333 ----- RESID 8 (K): 1.939 -0.240 0.861 -0.146 0.404 -0.209 RESID 9 (E): 0.218 0.151 ----- -0.018 0.215 0.288 RESID 10 (P): ----- -0.070 -0.131 1.192 -0.510 ----- RESID 11 (E): 2.969 -0.175 -0.164 0.198 0.811 -0.119 RESID 12 (Q): 0.719 -0.175 0.652 0.332 -0.188 0.368 RESID 13 (L): -1.408 -0.083 -0.560 -0.231 -0.301 -0.147 RESID 14 (R): 3.621 -0.114 -2.666 0.538 -0.980 0.202 RESID 15 (K): -2.113 0.051 ----- 0.034 0.446 -0.756 RESID 16 (L): 2.400 -0.315 0.598 0.283 -0.210 0.627 RESID 17 (F): -2.012 -0.570 0.071 1.360 0.137 -0.267 RESID 18 (I): -1.902 -0.233 -1.269 0.945 0.490 -0.192 RESID 19 (G): 0.079 ----- 0.697 0.447 ----- -0.840 RESID 20 (G): -3.692 ----- 1.221 1.474 ----- 0.469 RESID 21 (L): -5.329 -0.166 2.198 -0.053 0.202 -0.362 RESID 22 (S): 0.621 -0.398 2.381 0.595 -1.732 0.992 RESID 23 (F): 9.610 -0.413 -1.135 0.044 -1.527 0.060 RESID 24 (E): 0.900 -0.347 1.945 1.127 -0.378 -0.184 RESID 25 (T): 1.262 -0.108 -0.366 0.217 -0.635 -0.146 RESID 26 (T): 1.303 -0.129 -0.746 0.361 0.724 0.194 RESID 27 (D): -0.962 -0.387 0.737 1.140 -0.412 -0.093 RESID 28 (E): -2.556 -0.204 0.230 1.234 -0.319 -0.314 RESID 29 (S): 3.848 0.006 1.407 0.589 ----- 0.738 RESID 30 (L): 2.442 -0.115 0.348 0.409 0.814 0.338 RESID 31 (R): 1.947 -0.004 -0.582 -0.307 0.682 0.056 RESID 32 (S): -0.793 -0.057 -0.165 -0.233 -0.117 0.159 RESID 33 (H): -5.211 0.009 -0.462 0.534 0.700 -0.395 RESID 34 (F): -5.149 -0.392 0.638 2.653 -0.582 -0.058 RESID 35 (E): 4.624 0.547 -1.326 -0.890 -0.121 0.507 RESID 36 (Q): -0.263 -0.274 -1.040 0.631 -0.677 -0.461 RESID 37 (W): -2.623 -0.405 -2.973 3.130 -2.311 -0.792 RESID 38 (G): 0.844 ----- -0.712 0.310 ----- -0.612 RESID 39 (T): -1.009 -0.126 -0.782 -1.562 0.997 0.204 RESID 40 (L): -1.908 0.494 0.616 -1.543 -0.564 -0.555 RESID 41 (T): 2.876 -0.230 0.709 0.474 -2.127 0.018 RESID 42 (D): -2.004 -0.209 0.816 0.068 -0.206 -0.466 RESID 43 (C): 0.522 -0.529 -0.577 1.385 -3.478 -0.213 RESID 44 (V): 0.150 0.034 -0.063 -0.591 0.919 -0.231 RESID 45 (V): -1.712 -0.358 1.966 0.919 0.077 -0.208 RESID 46 (M): -1.445 0.092 0.585 0.404 0.756 0.205 RESID 47 (R): -2.829 0.035 ----- -0.299 1.697 0.387 RESID 48 (D): 3.388 -0.289 -0.194 0.497 0.840 0.127 RESID 49 (P): ----- 0.082 -0.795 -0.409 0.009 ----- RESID 50 (N): -1.542 0.056 -0.631 -0.415 0.101 0.563 RESID 51 (T): -5.206 -0.135 1.771 -1.272 1.207 -0.407 RESID 52 (K): -1.202 -0.084 0.306 0.734 -0.388 -0.161 RESID 53 (R): 3.684 -0.606 0.520 2.931 -1.589 0.295 RESID 54 (S): 0.936 -0.138 0.229 0.049 0.200 0.485 RESID 55 (R): -5.039 0.190 1.286 0.084 1.216 0.228 RESID 56 (G): 0.625 ----- -1.463 0.497 ----- 1.578 RESID 57 (F): -2.568 -0.238 -0.214 0.176 0.683 -0.118 RESID 58 (G): 0.223 ----- -1.224 0.849 ----- 0.129 RESID 59 (F): -0.202 -0.021 0.659 0.433 0.263 0.180 RESID 60 (V): -1.587 -0.314 -1.870 -0.704 1.198 -0.401 RESID 61 (T): -3.968 0.186 -0.228 -0.930 0.622 -0.696 RESID 62 (Y): -1.295 0.738 -0.182 -0.692 1.998 -0.851 RESID 63 (A): -0.789 -0.355 1.360 0.791 -0.595 -0.079 RESID 64 (T): -7.183 -0.017 0.022 -1.114 0.905 0.489 RESID 65 (V): -2.321 -0.112 0.677 0.766 -0.797 -0.392 RESID 66 (E): 1.050 0.109 1.289 0.205 0.077 -0.034 RESID 67 (E): 2.883 -0.153 -1.238 0.067 0.746 -0.910 RESID 68 (V): -1.291 0.065 0.577 0.228 -0.144 -0.270 RESID 69 (D): -0.729 -0.178 0.351 -0.587 -0.577 0.430 RESID 70 (A): 1.727 0.036 1.179 -0.093 -0.204 -0.542 RESID 71 (A): 1.698 -0.673 2.560 0.828 -0.447 0.911 RESID 72 (M): -0.184 0.274 0.419 -2.183 -1.507 0.354 RESID 73 (N): 1.158 0.068 -1.789 -1.190 -0.024 -0.507 RESID 74 (A): 0.880 0.157 -2.123 -0.961 0.375 -0.379 RESID 75 (R): -3.044 -0.690 ----- 0.006 0.345 -0.550 RESID 76 (P): ----- -0.146 -0.045 -1.227 1.522 ----- RESID 77 (H): 2.911 -0.372 -1.271 0.632 -0.750 1.060 RESID 78 (K): 2.543 -0.231 0.194 -0.736 -1.107 -0.092 RESID 79 (V): -0.808 -0.068 0.808 -0.562 -0.133 0.346 RESID 80 (D): 2.673 -0.090 -0.446 0.921 -0.763 0.275 RESID 81 (G): -1.577 ----- -0.081 -0.047 ----- -0.117 RESID 82 (R): 1.056 -0.048 -0.001 -1.216 -0.841 0.086 RESID 83 (V): -1.664 0.119 1.313 0.131 -0.905 0.069 RESID 84 (V): -0.578 -0.253 0.511 0.510 -2.044 -0.048 RESID 85 (E): -2.268 0.143 ----- 0.878 -0.470 -0.436 RESID 86 (P): ----- 0.814 -0.182 -1.312 0.395 ----- RESID 87 (K): 0.269 -0.281 -0.136 1.400 0.153 0.820 RESID 88 (R): 1.716 -0.158 0.485 1.891 0.127 0.105 RESID 89 (A): -5.103 -0.312 0.272 1.289 0.009 0.193 RESID 90 (V): -9.174 0.366 -1.289 -1.693 1.067 0.160 RESID 91 (S): 0.056 0.184 ----- -1.753 0.194 -0.271 RESID 92 (R): ----- 0.253 -1.413 -2.115 0.946 -0.300 RESID 93 (E): 4.088 0.127 -2.427 -1.919 0.851 0.010 RESID 94 (D): 2.422 -0.069 -1.656 -0.873 0.353 0.317 RESID 95 (S): 0.374 0.188 -1.151 -1.235 1.320 0.251 RESID 96 (Q): 1.052 0.152 -0.429 -1.084 0.245 0.747 RESID 97 (R): 2.089 -0.036 ----- 1.582 1.385 0.405 RESID 98 (P): ----- 0.028 0.272 0.038 0.824 ----- RESID 99 (G): -3.818 ----- -0.767 0.606 ----- -0.119 RESID 100 (A): -0.268 0.253 ----- -1.039 -0.105 0.721 RESID 101 (H): ----- -0.082 0.544 2.424 1.224 ----- RESID 102 (L): 2.314 -0.148 -0.142 0.239 -0.838 0.780 RESID 103 (T): -2.878 0.014 0.293 -1.730 1.979 -0.334 RESID 104 (V): 0.338 -0.284 0.634 2.079 -0.706 0.318 RESID 105 (K): -2.910 -0.022 -2.278 0.803 0.555 0.022 RESID 106 (K): 2.137 0.150 -0.279 -0.267 1.017 -0.636 RESID 107 (I): -2.453 -0.199 0.425 0.047 -0.960 0.068 RESID 108 (F): -0.359 -0.102 0.005 0.779 -0.197 0.365 RESID 109 (V): 0.649 -0.409 -0.081 0.430 -0.071 -0.094 RESID 110 (G): 0.540 ----- 0.905 0.706 ----- 0.534 RESID 111 (G): -5.073 ----- ----- 1.312 ----- -0.368 RESID 116 (T): ----- -0.646 -0.477 1.474 ----- ----- RESID 117 (E): 2.701 -0.158 1.518 -0.114 1.372 2.032 RESID 118 (E): 1.324 -0.332 1.504 1.098 -0.429 0.481 RESID 119 (H): -4.022 0.046 -0.820 -0.480 -1.478 -0.324 RESID 120 (H): 0.908 0.206 2.317 1.130 2.157 -0.795 RESID 121 (L): 1.299 -0.199 -0.510 0.482 1.241 -0.554 RESID 122 (R): 0.189 -0.316 -0.944 0.566 0.414 -0.002 RESID 123 (D): -1.494 -0.099 0.056 -0.347 -0.069 0.367 RESID 124 (Y): -4.407 0.136 -0.032 0.445 0.937 -0.189 RESID 125 (F): -3.891 0.172 -0.159 2.176 0.035 -0.098 RESID 126 (E): 1.625 0.393 0.623 0.411 -0.782 0.607 RESID 127 (Q): -0.011 0.053 -0.976 -0.175 0.306 -0.547 RESID 128 (Y): -0.150 -0.073 0.174 -0.284 -0.536 0.105 RESID 129 (G): 5.127 ----- -1.593 -0.486 ----- -0.166 RESID 130 (K): -3.870 -0.037 1.678 0.752 -0.097 -0.496 RESID 131 (I): 0.608 -0.206 -0.224 1.129 1.148 0.312 RESID 132 (E): 0.311 0.026 0.250 -0.486 0.588 0.435 RESID 133 (V): -1.693 0.028 -0.677 0.362 0.862 -0.143 RESID 134 (I): 2.497 0.066 -0.863 0.331 0.650 0.146 RESID 135 (E): -0.563 -0.050 -0.430 -0.574 2.491 0.081 RESID 136 (I): 0.340 -0.472 0.784 1.643 -0.110 0.276 RESID 137 (M): -2.246 -0.142 1.433 1.443 -0.376 -1.031 RESID 138 (T): 1.598 -0.212 0.128 0.664 -0.201 0.051 RESID 139 (D): 2.849 -0.060 ----- 0.898 -0.716 0.218 RESID 140 (R): ----- -0.111 0.632 ----- -0.568 ----- RESID 141 (G): 1.068 ----- -1.067 0.762 ----- 0.466 RESID 142 (S): -1.790 0.015 1.006 -0.409 1.398 -0.895 RESID 143 (G): 4.017 ----- 0.174 0.062 ----- 0.866 RESID 144 (K): 0.942 -0.175 0.546 2.191 -0.147 0.106 RESID 145 (K): 1.176 -0.156 0.387 0.708 0.482 0.367 RESID 146 (R): -3.480 0.169 ----- 1.264 1.258 -0.451 RESID 147 (G): 4.520 ----- 0.416 0.452 ----- -0.094 RESID 148 (F): -0.137 -0.236 -0.339 0.268 0.989 0.374 RESID 149 (A): 1.791 0.178 -0.399 -1.068 2.505 0.014 RESID 150 (F): -2.126 0.361 1.726 -0.667 -0.844 -0.474 RESID 151 (V): 1.038 -0.087 -1.006 0.383 -0.621 -0.434 RESID 152 (T): -0.219 0.181 0.470 -0.196 0.145 0.179 RESID 153 (F): 1.142 0.129 -0.367 -0.101 0.079 0.107 RESID 154 (D): -1.838 -0.076 0.169 -0.236 0.059 -0.655 RESID 155 (D): -0.183 0.049 0.092 -0.117 0.164 0.480 RESID 156 (H): 1.389 -0.255 0.472 1.369 -0.071 0.135 RESID 157 (D): 1.950 -0.104 -0.010 -0.766 0.196 -0.116 RESID 158 (S): 0.510 -0.307 -1.094 0.875 0.441 -0.691 RESID 159 (V): -4.574 -0.437 0.061 0.632 0.135 -0.661 RESID 160 (D): -0.390 -0.104 -0.350 0.237 -0.367 -0.901 RESID 161 (K): -2.581 -0.060 -0.402 -0.618 0.712 0.035 RESID 162 (I): 1.232 -0.437 1.099 0.792 1.244 0.362 RESID 163 (V): -6.914 0.142 0.102 -0.353 -0.067 0.044 RESID 164 (I): 0.542 0.095 -0.320 -0.266 -0.226 -0.087 RESID 165 (Q): 2.435 0.033 -0.100 0.239 1.651 -0.170 RESID 166 (K): -0.345 0.065 0.569 0.687 0.117 -0.302 RESID 167 (Y): -1.066 -0.022 -0.090 0.224 -1.084 0.190 RESID 168 (H): 0.785 -0.576 0.253 0.022 0.028 -0.312 RESID 169 (T): 2.475 -0.030 -0.747 -0.453 -0.367 0.082 RESID 170 (V): -0.931 -0.091 -0.169 1.067 0.702 -0.328 RESID 171 (N): 3.176 -0.128 -1.190 -0.556 -0.068 0.390 RESID 172 (G): -2.251 ----- -0.915 -0.294 ----- -0.266 RESID 173 (H): 0.521 0.209 ----- -1.196 -1.226 -0.340 RESID 174 (N): 0.125 -0.189 -0.085 0.272 -0.269 0.197 RESID 175 (C): 1.600 -0.019 0.162 2.833 -1.065 -0.072 RESID 176 (E): 2.987 -0.002 -0.139 0.096 0.173 -0.907 RESID 177 (V): 3.069 -0.027 1.425 0.885 -1.494 -0.205 RESID 178 (R): 0.976 0.156 1.225 -1.043 1.804 0.530 RESID 179 (K): -0.109 -0.198 0.197 2.475 2.148 0.463 RESID 180 (A): -2.207 -0.146 0.127 0.618 -3.035 -0.447 RESID 181 (L): 2.838 -0.335 ----- 1.703 -1.634 -0.547 RESID 182 (S): ----- 0.035 ----- 0.910 -0.234 ----- RESID 183 (K): ----- 0.140 -1.184 -1.752 0.257 ----- RESID 184 (Q): 2.860 0.116 -1.775 -1.990 0.548 0.162 RESID 185 (E): 2.231 0.031 -1.806 -1.510 0.705 0.602 RESID 186 (M): 2.133 0.119 -1.653 -2.321 -0.105 0.111 RESID 187 (A): 3.998 -0.020 0.946 0.301 0.454 0.005 RESID 188 (S): 4.027 0.343 1.393 -0.713 1.681 0.715 RESID 189 (A): 2.281 -0.406 ----- 2.264 -0.775 0.273 DATA CS_STAT_INFO N RMS: 2.646 ppm Count: 169 Average Difference: 0.036 +/- 2.653 ppm DATA CS_STAT_INFO HA RMS: 0.273 ppm Count: 195 Average Difference: 0.051 +/- 0.269 ppm DATA CS_STAT_INFO C RMS: 1.010 ppm Count: 165 Average Difference: 0.006 +/- 1.013 ppm DATA CS_STAT_INFO CA RMS: 1.055 ppm Count: 180 Average Difference: -0.188 +/- 1.041 ppm DATA CS_STAT_INFO CB RMS: 0.979 ppm Count: 165 Average Difference: -0.100 +/- 0.977 ppm DATA CS_STAT_INFO HN RMS: 0.478 ppm Count: 170 Average Difference: -0.010 +/- 0.480 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 5 (E): N 122.509 122.509 124.550 -2.041 RESID 5 (E): HA 4.345 4.345 4.528 -0.183 RESID 5 (E): C 176.240 176.240 175.487 0.753 RESID 5 (E): CA 56.190 56.190 54.787 1.403 RESID 5 (E): CB 30.611 30.611 32.017 -1.406 RESID 5 (E): H 8.321 8.321 8.001 0.320 RESID 6 (S): N 118.728 118.728 120.594 -1.866 RESID 6 (S): HA 4.342 4.342 4.649 -0.307 RESID 6 (S): CA 56.305 56.305 56.664 -0.359 RESID 6 (S): CB 63.241 63.241 62.934 0.307 RESID 6 (S): H 8.349 8.349 8.470 -0.121 RESID 7 (P): HA 4.427 4.427 4.572 -0.145 RESID 7 (P): C 177.027 177.027 176.788 0.239 RESID 7 (P): CA 63.271 63.271 62.235 1.036 RESID 7 (P): CB 32.111 32.111 32.567 -0.456 RESID 8 (K): N 121.819 121.819 117.413 4.406 RESID 8 (K): HA 4.290 4.290 4.223 0.067 RESID 8 (K): C 177.015 177.015 176.848 0.167 RESID 8 (K): CA 56.455 56.455 57.030 -0.575 RESID 8 (K): CB 33.341 33.341 32.131 1.210 RESID 8 (K): H 8.445 8.445 8.491 -0.046 RESID 9 (E): N 121.243 121.243 121.173 0.070 RESID 9 (E): HA 4.606 4.606 4.604 0.002 RESID 9 (E): CA 54.480 54.480 53.962 0.518 RESID 9 (E): CB 29.572 29.572 29.537 0.035 RESID 9 (E): H 8.313 8.313 8.056 0.257 RESID 10 (P): HA 4.335 4.335 4.395 -0.060 RESID 10 (P): C 177.491 177.491 177.945 -0.454 RESID 10 (P): CA 63.587 63.587 62.691 0.896 RESID 10 (P): CB 32.374 32.374 32.687 -0.312 RESID 11 (E): N 123.071 123.071 121.361 1.710 RESID 11 (E): HA 3.686 3.686 3.893 -0.207 RESID 11 (E): C 177.984 177.984 178.268 -0.284 RESID 11 (E): CA 59.651 59.651 60.321 -0.670 RESID 11 (E): CB 29.819 29.819 28.577 1.242 RESID 11 (E): H 8.692 8.692 8.904 -0.212 RESID 12 (Q): N 116.079 116.079 115.300 0.779 RESID 12 (Q): HA 3.979 3.979 4.096 -0.117 RESID 12 (Q): C 177.579 177.579 177.256 0.323 RESID 12 (Q): CA 58.526 58.526 58.332 0.194 RESID 12 (Q): CB 28.112 28.112 28.213 -0.101 RESID 12 (Q): H 8.647 8.647 8.361 0.286 RESID 13 (L): N 116.530 116.530 118.390 -1.860 RESID 13 (L): HA 4.264 4.264 4.289 -0.025 RESID 13 (L): C 177.080 177.080 179.309 -2.229 RESID 13 (L): CA 55.945 55.945 57.010 -1.065 RESID 13 (L): CB 42.317 42.317 42.506 -0.189 RESID 13 (L): H 7.471 7.471 7.724 -0.253 RESID 14 (R): N 116.981 116.981 116.501 0.480 RESID 14 (R): HA 4.417 4.417 4.261 0.156 RESID 14 (R): C 172.996 172.996 176.065 -3.069 RESID 14 (R): CA 56.067 56.067 57.112 -1.045 RESID 14 (R): CB 29.944 29.944 29.720 0.224 RESID 14 (R): H 7.576 7.576 8.109 -0.533 RESID 15 (K): N 119.990 119.990 121.236 -1.246 RESID 15 (K): HA 5.198 5.198 5.170 0.028 RESID 15 (K): CA 55.301 55.301 55.511 -0.211 RESID 15 (K): CB 35.888 35.888 35.062 0.827 RESID 15 (K): H 6.946 6.946 7.504 -0.558 RESID 16 (L): N 126.081 126.081 123.800 2.281 RESID 16 (L): HA 5.016 5.016 5.308 -0.292 RESID 16 (L): C 176.309 176.309 175.574 0.735 RESID 16 (L): CA 53.334 53.334 53.102 0.232 RESID 16 (L): CB 45.062 45.062 45.589 -0.527 RESID 16 (L): H 9.605 9.605 9.097 0.508 RESID 17 (F): N 123.569 123.569 124.845 -1.276 RESID 17 (F): HA 4.585 4.585 5.186 -0.601 RESID 17 (F): C 174.362 174.362 174.031 0.331 RESID 17 (F): CA 57.153 57.153 55.957 1.196 RESID 17 (F): CB 40.603 40.603 41.099 -0.496 RESID 17 (F): H 9.023 9.023 9.349 -0.326 RESID 18 (I): N 126.932 126.932 128.298 -1.366 RESID 18 (I): HA 4.029 4.029 4.276 -0.247 RESID 18 (I): C 173.832 173.832 174.826 -0.994 RESID 18 (I): CA 59.156 59.156 57.937 1.219 RESID 18 (I): CB 36.909 36.909 36.692 0.217 RESID 18 (I): H 8.486 8.486 8.662 -0.176 RESID 19 (G): N 112.953 112.953 112.523 0.430 RESID 19 (G): C 174.426 174.426 173.770 0.656 RESID 19 (G): CA 43.611 43.611 43.017 0.593 RESID 19 (G): H 7.948 7.948 8.622 -0.674 RESID 20 (G): N 107.584 107.584 110.001 -2.417 RESID 20 (G): C 175.563 175.563 174.370 1.193 RESID 20 (G): CA 46.530 46.530 45.144 1.386 RESID 20 (G): H 8.542 8.542 8.069 0.473 RESID 21 (L): N 115.232 115.232 120.146 -4.914 RESID 21 (L): HA 4.025 4.025 4.182 -0.157 RESID 21 (L): C 179.121 179.121 176.506 2.615 RESID 21 (L): CA 54.192 54.192 54.176 0.016 RESID 21 (L): CB 42.892 42.892 42.670 0.221 RESID 21 (L): H 7.472 7.472 7.903 -0.431 RESID 22 (S): N 114.737 114.737 113.574 1.163 RESID 22 (S): HA 4.125 4.125 4.389 -0.264 RESID 22 (S): C 177.842 177.842 175.650 2.192 RESID 22 (S): CA 57.635 57.635 57.234 0.401 RESID 22 (S): CB 63.106 63.106 64.908 -1.802 RESID 22 (S): H 9.136 9.136 7.942 1.194 RESID 23 (F): N 128.194 128.194 118.393 9.801 RESID 23 (F): HA 4.307 4.307 4.687 -0.380 RESID 23 (F): C 175.626 175.626 176.772 -1.146 RESID 23 (F): CA 60.205 60.205 59.913 0.292 RESID 23 (F): CB 37.570 37.570 38.961 -1.391 RESID 23 (F): H 9.034 9.034 8.883 0.151 RESID 24 (E): N 116.093 116.093 116.904 -0.811 RESID 24 (E): HA 4.255 4.255 4.482 -0.227 RESID 24 (E): C 177.429 177.429 176.208 1.221 RESID 24 (E): CA 56.522 56.522 55.432 1.090 RESID 24 (E): CB 29.980 29.980 29.745 0.234 RESID 24 (E): H 8.295 8.295 8.483 -0.188 RESID 25 (T): N 118.836 118.836 117.075 1.761 RESID 25 (T): HA 4.091 4.091 4.244 -0.153 RESID 25 (T): C 174.238 174.238 174.834 -0.596 RESID 25 (T): CA 64.862 64.862 64.367 0.495 RESID 25 (T): CB 68.584 68.584 69.349 -0.765 RESID 25 (T): H 7.280 7.280 7.323 -0.043 RESID 26 (T): N 119.434 119.434 116.524 2.910 RESID 26 (T): HA 4.484 4.484 4.672 -0.188 RESID 26 (T): C 174.563 174.563 174.691 -0.128 RESID 26 (T): CA 59.361 59.361 59.007 0.354 RESID 26 (T): CB 72.727 72.727 72.511 0.216 RESID 26 (T): H 8.447 8.447 8.441 0.006 RESID 27 (D): N 120.342 120.342 119.899 0.443 RESID 27 (D): HA 3.920 3.920 4.334 -0.414 RESID 27 (D): C 178.347 178.347 177.697 0.650 RESID 27 (D): CA 58.148 58.148 56.789 1.359 RESID 27 (D): CB 39.954 39.954 40.541 -0.587 RESID 27 (D): H 8.794 8.794 8.751 0.043 RESID 28 (E): N 116.494 116.494 118.725 -2.231 RESID 28 (E): HA 3.993 3.993 4.207 -0.214 RESID 28 (E): C 178.987 178.987 178.556 0.431 RESID 28 (E): CA 60.281 60.281 59.033 1.248 RESID 28 (E): CB 29.193 29.193 28.682 0.511 RESID 28 (E): H 8.444 8.444 8.919 -0.475 RESID 29 (S): N 120.532 120.532 116.666 3.866 RESID 29 (S): HA 4.333 4.333 4.323 0.010 RESID 29 (S): C 178.125 178.125 176.791 1.334 RESID 29 (S): CA 61.720 61.720 61.095 0.625 RESID 29 (S): H 8.384 8.384 7.683 0.701 RESID 30 (L): N 126.754 126.754 124.375 2.379 RESID 30 (L): HA 4.080 4.080 4.214 -0.134 RESID 30 (L): C 178.341 178.341 177.908 0.433 RESID 30 (L): CA 58.073 58.073 57.739 0.335 RESID 30 (L): CB 42.524 42.524 41.702 0.822 RESID 30 (L): H 8.487 8.487 8.178 0.309 RESID 31 (R): N 121.192 121.192 119.265 1.927 RESID 31 (R): HA 3.863 3.863 3.855 0.008 RESID 31 (R): C 177.765 177.765 178.293 -0.528 RESID 31 (R): CA 59.706 59.706 60.297 -0.591 RESID 31 (R): CB 30.648 30.648 29.993 0.655 RESID 31 (R): H 7.980 7.980 8.298 -0.318 RESID 32 (S): N 112.868 112.868 112.252 0.616 RESID 32 (S): HA 4.104 4.104 4.242 -0.138 RESID 32 (S): C 176.416 176.416 176.182 0.234 RESID 32 (S): CA 61.437 61.437 61.290 0.147 RESID 32 (S): CB 62.933 62.933 63.125 -0.192 RESID 32 (S): H 8.295 8.295 8.155 0.140 RESID 33 (H): N 115.910 115.910 121.258 -5.348 RESID 33 (H): HA 4.346 4.346 4.385 -0.039 RESID 33 (H): C 177.510 177.510 177.730 -0.220 RESID 33 (H): CA 60.373 60.373 59.816 0.557 RESID 33 (H): CB 30.776 30.776 30.127 0.649 RESID 33 (H): H 7.406 7.406 7.601 -0.195 RESID 34 (F): N 113.562 113.562 119.275 -5.713 RESID 34 (F): HA 4.526 4.526 4.815 -0.289 RESID 34 (F): C 179.061 179.061 178.349 0.712 RESID 34 (F): CA 64.104 64.104 62.090 2.014 RESID 34 (F): CB 38.379 38.379 39.243 -0.864 RESID 34 (F): H 8.227 8.227 8.615 -0.388 RESID 35 (E): N 124.490 124.490 120.307 4.183 RESID 35 (E): HA 4.962 4.962 4.561 0.401 RESID 35 (E): C 176.476 176.476 177.633 -1.157 RESID 35 (E): CA 57.950 57.950 58.124 -0.174 RESID 35 (E): CB 28.690 28.690 29.368 -0.678 RESID 35 (E): H 9.219 9.219 8.658 0.561 RESID 36 (Q): N 116.596 116.596 117.329 -0.733 RESID 36 (Q): HA 3.706 3.706 3.979 -0.273 RESID 36 (Q): C 176.486 176.486 177.268 -0.782 RESID 36 (Q): CA 58.206 58.206 57.718 0.488 RESID 36 (Q): CB 27.731 27.731 28.318 -0.587 RESID 36 (Q): H 7.011 7.011 7.567 -0.556 RESID 37 (W): N 114.690 114.690 117.297 -2.607 RESID 37 (W): HA 4.481 4.481 4.875 -0.394 RESID 37 (W): C 173.662 173.662 176.320 -2.658 RESID 37 (W): CA 61.557 61.557 58.376 3.181 RESID 37 (W): CB 29.074 29.074 31.437 -2.363 RESID 37 (W): H 7.017 7.017 7.867 -0.850 RESID 38 (G): N 105.060 105.060 104.572 0.488 RESID 38 (G): C 171.596 171.596 172.737 -1.141 RESID 38 (G): CA 45.545 45.545 45.535 0.010 RESID 38 (G): H 7.294 7.294 7.727 -0.433 RESID 39 (T): N 117.179 117.179 119.233 -2.054 RESID 39 (T): HA 4.231 4.231 4.355 -0.124 RESID 39 (T): C 173.760 173.760 174.079 -0.319 RESID 39 (T): CA 62.904 62.904 64.263 -1.359 RESID 39 (T): CB 69.813 69.813 69.078 0.736 RESID 39 (T): H 8.770 8.770 9.006 -0.236 RESID 40 (L): N 126.702 126.702 129.217 -2.515 RESID 40 (L): HA 4.943 4.943 4.663 0.280 RESID 40 (L): C 178.358 178.358 178.190 0.168 RESID 40 (L): CA 52.969 52.969 54.277 -1.308 RESID 40 (L): CB 41.893 41.893 42.407 -0.514 RESID 40 (L): H 8.831 8.831 8.713 0.118 RESID 41 (T): N 117.175 117.175 114.404 2.771 RESID 41 (T): HA 4.197 4.197 4.309 -0.112 RESID 41 (T): C 175.050 175.050 175.014 0.036 RESID 41 (T): CA 62.668 62.668 62.861 -0.193 RESID 41 (T): CB 67.618 67.618 69.816 -2.198 RESID 41 (T): H 8.926 8.926 9.035 -0.109 RESID 42 (D): N 118.764 118.764 120.167 -1.403 RESID 42 (D): HA 4.620 4.620 4.862 -0.242 RESID 42 (D): C 174.637 174.637 173.698 0.939 RESID 42 (D): CA 54.235 54.235 54.098 0.137 RESID 42 (D): CB 44.253 44.253 44.333 -0.080 RESID 42 (D): H 7.513 7.513 7.746 -0.233 RESID 43 (C): N 123.632 123.632 123.118 0.514 RESID 43 (C): HA 4.842 4.842 5.328 -0.486 RESID 43 (C): C 171.885 171.885 172.323 -0.438 RESID 43 (C): CA 59.376 59.376 58.281 1.095 RESID 43 (C): CB 26.377 26.377 30.540 -4.163 RESID 43 (C): H 8.436 8.436 8.507 -0.071 RESID 44 (V): N 126.787 126.787 127.539 -0.752 RESID 44 (V): HA 4.576 4.576 4.468 0.108 RESID 44 (V): C 173.371 173.371 173.578 -0.207 RESID 44 (V): CA 60.151 60.151 61.279 -1.128 RESID 44 (V): CB 36.424 36.424 35.712 0.712 RESID 44 (V): H 8.737 8.737 8.898 -0.161 RESID 45 (V): N 125.522 125.522 128.122 -2.600 RESID 45 (V): HA 3.711 3.711 3.980 -0.269 RESID 45 (V): C 176.674 176.674 174.549 2.125 RESID 45 (V): CA 62.509 62.509 61.978 0.530 RESID 45 (V): CB 33.175 33.175 33.223 -0.048 RESID 45 (V): H 8.269 8.269 8.419 -0.150 RESID 46 (M): N 126.833 126.833 125.751 1.082 RESID 46 (M): HA 4.441 4.441 4.390 0.051 RESID 46 (M): C 175.413 175.413 175.094 0.319 RESID 46 (M): CA 54.852 54.852 55.428 -0.576 RESID 46 (M): CB 30.454 30.454 32.000 -1.546 RESID 46 (M): H 8.445 8.445 8.247 0.198 RESID 47 (R): N 120.697 120.697 120.501 0.196 RESID 47 (R): HA 4.838 4.838 5.045 -0.207 RESID 47 (R): CA 54.308 54.308 54.684 -0.376 RESID 47 (R): CB 34.048 34.048 34.886 -0.838 RESID 47 (R): H 8.308 8.308 8.127 0.181 RESID 48 (D): N 125.146 125.146 122.723 2.423 RESID 48 (D): HA 4.686 4.686 4.830 -0.144 RESID 48 (D): C 176.046 176.046 175.755 0.291 RESID 48 (D): CA 52.106 52.106 52.132 -0.026 RESID 48 (D): CB 42.878 42.878 42.386 0.492 RESID 48 (D): H 8.577 8.577 8.841 -0.264 RESID 49 (P): HA 4.310 4.310 4.505 -0.195 RESID 49 (P): C 177.166 177.166 176.519 0.647 RESID 49 (P): CA 64.584 64.584 64.759 -0.175 RESID 49 (P): CB 32.136 32.136 31.974 0.162 RESID 50 (N): N 115.474 115.474 116.365 -0.891 RESID 50 (N): HA 4.723 4.723 4.652 0.071 RESID 50 (N): C 176.642 176.642 176.764 -0.122 RESID 50 (N): CA 55.444 55.444 54.758 0.686 RESID 50 (N): CB 39.455 39.455 39.243 0.212 RESID 50 (N): H 8.560 8.560 8.602 -0.042 RESID 51 (T): N 108.788 108.788 113.288 -4.500 RESID 51 (T): HA 4.264 4.264 4.547 -0.283 RESID 51 (T): C 176.018 176.018 173.704 2.314 RESID 51 (T): CA 62.063 62.063 62.665 -0.602 RESID 51 (T): CB 70.768 70.768 70.080 0.688 RESID 51 (T): H 8.277 8.277 8.975 -0.698 RESID 52 (K): N 114.615 114.615 117.535 -2.920 RESID 52 (K): HA 3.917 3.917 4.165 -0.248 RESID 52 (K): C 175.376 175.376 175.237 0.139 RESID 52 (K): CA 57.902 57.902 56.862 1.040 RESID 52 (K): CB 29.293 29.293 30.300 -1.007 RESID 52 (K): H 8.091 8.091 7.702 0.389 RESID 53 (R): N 120.395 120.395 117.179 3.216 RESID 53 (R): HA 4.169 4.169 4.503 -0.334 RESID 53 (R): C 176.619 176.619 176.260 0.359 RESID 53 (R): CA 56.233 56.233 53.577 2.656 RESID 53 (R): CB 31.045 31.045 31.682 -0.637 RESID 53 (R): H 7.847 7.847 7.756 0.091 RESID 54 (S): N 116.987 116.987 115.941 1.046 RESID 54 (S): HA 4.186 4.186 4.502 -0.316 RESID 54 (S): C 175.755 175.755 175.852 -0.097 RESID 54 (S): CA 58.559 58.559 58.849 -0.290 RESID 54 (S): CB 63.922 63.922 63.866 0.056 RESID 54 (S): H 8.810 8.810 8.204 0.606 RESID 55 (R): N 123.427 123.427 127.598 -4.171 RESID 55 (R): HA 4.403 4.403 4.360 0.043 RESID 55 (R): C 177.962 177.962 176.799 1.163 RESID 55 (R): CA 56.096 56.096 56.038 0.058 RESID 55 (R): CB 31.294 31.294 30.368 0.926 RESID 55 (R): H 8.976 8.976 8.931 0.045 RESID 56 (G): N 107.308 107.308 106.833 0.475 RESID 56 (G): C 171.856 171.856 173.353 -1.497 RESID 56 (G): CA 45.669 45.669 45.011 0.658 RESID 56 (G): H 9.375 9.375 7.980 1.395 RESID 57 (F): N 112.537 112.537 114.919 -2.382 RESID 57 (F): HA 5.201 5.201 5.343 -0.142 RESID 57 (F): C 172.646 172.646 173.014 -0.368 RESID 57 (F): CA 54.918 54.918 55.052 -0.134 RESID 57 (F): CB 41.743 41.743 40.891 0.852 RESID 57 (F): H 7.044 7.044 7.058 -0.014 RESID 58 (G): N 106.816 106.816 106.455 0.361 RESID 58 (G): C 169.931 169.931 171.062 -1.131 RESID 58 (G): CA 45.304 45.304 44.426 0.878 RESID 58 (G): H 8.345 8.345 8.400 -0.055 RESID 59 (F): N 115.179 115.179 115.674 -0.495 RESID 59 (F): HA 5.645 5.645 5.582 0.063 RESID 59 (F): C 174.929 174.929 174.321 0.608 RESID 59 (F): CA 56.541 56.541 56.225 0.316 RESID 59 (F): CB 43.984 43.984 43.784 0.200 RESID 59 (F): H 8.903 8.903 8.296 0.607 RESID 60 (V): N 115.310 115.310 116.462 -1.152 RESID 60 (V): HA 4.540 4.540 4.831 -0.291 RESID 60 (V): C 173.246 173.246 174.716 -1.470 RESID 60 (V): CA 59.421 59.421 60.026 -0.605 RESID 60 (V): CB 34.678 34.678 33.642 1.036 RESID 60 (V): H 8.569 8.569 9.009 -0.440 RESID 61 (T): N 120.158 120.158 123.504 -3.346 RESID 61 (T): HA 5.068 5.068 4.733 0.335 RESID 61 (T): C 173.985 173.985 173.882 0.103 RESID 61 (T): CA 61.033 61.033 62.034 -1.001 RESID 61 (T): CB 70.114 70.114 69.649 0.465 RESID 61 (T): H 8.180 8.180 8.987 -0.807 RESID 62 (Y): N 125.280 125.280 126.718 -1.438 RESID 62 (Y): HA 5.357 5.357 4.880 0.477 RESID 62 (Y): C 176.696 176.696 176.675 0.021 RESID 62 (Y): CA 58.297 58.297 58.769 -0.472 RESID 62 (Y): CB 42.217 42.217 40.250 1.967 RESID 62 (Y): H 8.407 8.407 9.029 -0.622 RESID 63 (A): N 121.648 121.648 123.651 -2.003 RESID 63 (A): HA 4.052 4.052 4.408 -0.356 RESID 63 (A): C 178.252 178.252 177.029 1.223 RESID 63 (A): CA 55.269 55.269 54.412 0.857 RESID 63 (A): CB 19.068 19.068 19.634 -0.566 RESID 63 (A): H 8.749 8.749 8.825 -0.076 RESID 64 (T): N 105.238 105.238 112.075 -6.837 RESID 64 (T): HA 4.902 4.902 4.728 0.174 RESID 64 (T): C 174.667 174.667 174.928 -0.261 RESID 64 (T): CA 59.184 59.184 60.702 -1.518 RESID 64 (T): CB 73.193 73.193 72.266 0.927 RESID 64 (T): H 7.992 7.992 8.011 -0.019 RESID 65 (V): N 120.939 120.939 125.764 -4.825 RESID 65 (V): HA 3.670 3.670 3.706 -0.036 RESID 65 (V): C 177.446 177.446 177.234 0.212 RESID 65 (V): CA 65.535 65.535 66.065 -0.530 RESID 65 (V): CB 31.538 31.538 31.828 -0.290 RESID 65 (V): H 8.968 8.968 8.827 0.141 RESID 66 (E): N 120.818 120.818 118.204 2.614 RESID 66 (E): HA 4.045 4.045 3.937 0.108 RESID 66 (E): C 180.056 180.056 178.746 1.310 RESID 66 (E): CA 60.430 60.430 60.390 0.040 RESID 66 (E): CB 28.909 28.909 29.020 -0.111 RESID 66 (E): H 8.686 8.686 8.965 -0.279 RESID 67 (E): N 120.729 120.729 117.511 3.218 RESID 67 (E): HA 3.853 3.853 4.066 -0.213 RESID 67 (E): C 177.040 177.040 178.331 -1.291 RESID 67 (E): CA 59.391 59.391 58.556 0.835 RESID 67 (E): CB 29.590 29.590 29.507 0.083 RESID 67 (E): H 7.487 7.487 7.528 -0.041 RESID 68 (V): N 118.408 118.408 119.416 -1.008 RESID 68 (V): HA 3.165 3.165 3.187 -0.022 RESID 68 (V): C 178.293 178.293 177.429 0.864 RESID 68 (V): CA 66.391 66.391 66.279 0.111 RESID 68 (V): CB 31.092 31.092 31.813 -0.721 RESID 68 (V): H 6.882 6.882 7.063 -0.181 RESID 69 (D): N 119.356 119.356 120.475 -1.119 RESID 69 (D): HA 4.128 4.128 4.161 -0.033 RESID 69 (D): C 178.765 178.765 177.911 0.854 RESID 69 (D): CA 57.394 57.394 57.839 -0.445 RESID 69 (D): CB 39.879 39.879 40.748 -0.869 RESID 69 (D): H 8.109 8.109 8.095 0.014 RESID 70 (A): N 123.031 123.031 121.220 1.811 RESID 70 (A): HA 4.070 4.070 3.996 0.074 RESID 70 (A): C 180.518 180.518 179.463 1.055 RESID 70 (A): CA 55.209 55.209 55.268 -0.059 RESID 70 (A): CB 18.104 18.104 18.270 -0.166 RESID 70 (A): H 7.736 7.736 8.129 -0.393 RESID 71 (A): N 121.446 121.446 118.564 2.882 RESID 71 (A): HA 3.034 3.034 3.843 -0.809 RESID 71 (A): C 182.248 182.248 179.709 2.539 RESID 71 (A): CA 55.251 55.251 54.368 0.883 RESID 71 (A): CB 17.976 17.976 18.512 -0.537 RESID 71 (A): H 8.101 8.101 7.083 1.018 RESID 72 (M): N 118.027 118.027 118.448 -0.421 RESID 72 (M): HA 4.430 4.430 4.284 0.146 RESID 72 (M): C 179.409 179.409 178.884 0.525 RESID 72 (M): CA 56.379 56.379 57.222 -0.843 RESID 72 (M): CB 30.498 30.498 31.977 -1.480 RESID 72 (M): H 8.681 8.681 8.213 0.468 RESID 73 (N): N 119.415 119.415 118.209 1.206 RESID 73 (N): HA 4.627 4.627 4.545 0.082 RESID 73 (N): C 175.014 175.014 176.551 -1.537 RESID 73 (N): CA 54.323 54.323 55.477 -1.154 RESID 73 (N): CB 38.468 38.468 38.456 0.012 RESID 73 (N): H 8.096 8.096 8.844 -0.748 RESID 74 (A): N 122.253 122.253 121.013 1.240 RESID 74 (A): HA 4.299 4.299 4.220 0.079 RESID 74 (A): C 175.305 175.305 176.978 -1.673 RESID 74 (A): CA 51.273 51.273 51.505 -0.232 RESID 74 (A): CB 18.922 18.922 18.734 0.188 RESID 74 (A): H 6.966 6.966 7.350 -0.384 RESID 75 (R): N 116.833 116.833 120.336 -3.503 RESID 75 (R): HA 3.608 3.608 4.240 -0.632 RESID 75 (R): CA 55.086 55.086 55.530 -0.444 RESID 75 (R): CB 30.199 30.199 29.938 0.261 RESID 75 (R): H 6.749 6.749 7.149 -0.400 RESID 76 (P): HA 4.434 4.434 4.507 -0.073 RESID 76 (P): C 175.590 175.590 175.786 -0.196 RESID 76 (P): CA 61.614 61.614 62.480 -0.866 RESID 76 (P): CB 34.982 34.982 32.684 2.298 RESID 77 (H): N 122.039 122.039 118.719 3.320 RESID 77 (H): HA 4.559 4.559 4.863 -0.304 RESID 77 (H): C 173.137 173.137 174.425 -1.288 RESID 77 (H): CA 56.231 56.231 55.581 0.650 RESID 77 (H): CB 32.909 32.909 33.991 -1.082 RESID 77 (H): H 9.384 9.384 8.361 1.023 RESID 78 (K): N 125.607 125.607 122.992 2.615 RESID 78 (K): HA 4.939 4.939 5.122 -0.183 RESID 78 (K): C 174.858 174.858 175.079 -0.221 RESID 78 (K): CA 54.755 54.755 55.571 -0.816 RESID 78 (K): CB 33.475 33.475 34.504 -1.029 RESID 78 (K): H 8.485 8.485 8.659 -0.174 RESID 79 (V): N 124.596 124.596 125.558 -0.962 RESID 79 (V): HA 3.955 3.955 4.016 -0.061 RESID 79 (V): C 176.295 176.295 175.664 0.631 RESID 79 (V): CA 60.737 60.737 61.389 -0.652 RESID 79 (V): CB 33.249 33.249 33.062 0.187 RESID 79 (V): H 8.581 8.581 8.212 0.369 RESID 80 (D): N 128.668 128.668 126.761 1.907 RESID 80 (D): HA 4.228 4.228 4.318 -0.090 RESID 80 (D): C 175.744 175.744 176.056 -0.312 RESID 80 (D): CA 55.882 55.882 54.965 0.917 RESID 80 (D): CB 39.692 39.692 40.457 -0.765 RESID 80 (D): H 9.553 9.553 9.328 0.225 RESID 81 (G): N 101.527 101.527 103.679 -2.152 RESID 81 (G): C 173.560 173.560 173.582 -0.022 RESID 81 (G): CA 45.445 45.445 45.435 0.010 RESID 81 (G): H 8.488 8.488 8.607 -0.119 RESID 82 (R): N 120.493 120.493 119.564 0.929 RESID 82 (R): HA 4.640 4.640 4.668 -0.028 RESID 82 (R): C 174.512 174.512 174.368 0.144 RESID 82 (R): CA 53.161 53.161 54.497 -1.336 RESID 82 (R): CB 32.507 32.507 33.314 -0.807 RESID 82 (R): H 7.555 7.555 7.476 0.079 RESID 83 (V): N 124.855 124.855 126.624 -1.769 RESID 83 (V): HA 4.501 4.501 4.422 0.079 RESID 83 (V): C 176.701 176.701 174.794 1.907 RESID 83 (V): CA 63.290 63.290 61.773 1.518 RESID 83 (V): CB 30.867 30.867 32.699 -1.832 RESID 83 (V): H 8.633 8.633 8.587 0.046 RESID 84 (V): N 122.944 122.944 124.861 -1.917 RESID 84 (V): HA 4.667 4.667 4.996 -0.329 RESID 84 (V): C 174.969 174.969 174.271 0.698 RESID 84 (V): CA 59.499 59.499 59.367 0.132 RESID 84 (V): CB 32.761 32.761 34.830 -2.069 RESID 84 (V): H 8.391 8.391 8.397 -0.006 RESID 85 (E): N 120.907 120.907 123.934 -3.027 RESID 85 (E): HA 5.087 5.087 4.935 0.152 RESID 85 (E): CA 52.949 52.949 52.247 0.702 RESID 85 (E): CB 31.367 31.367 31.316 0.051 RESID 85 (E): H 8.681 8.681 8.992 -0.311 RESID 86 (P): HA 5.383 5.383 4.860 0.523 RESID 86 (P): C 175.908 175.908 176.061 -0.153 RESID 86 (P): CA 61.444 61.444 62.508 -1.064 RESID 86 (P): CB 32.657 32.657 32.518 0.139 RESID 87 (K): N 121.252 121.252 122.001 -0.749 RESID 87 (K): HA 4.688 4.688 5.083 -0.395 RESID 87 (K): C 175.676 175.676 175.964 -0.288 RESID 87 (K): CA 55.101 55.101 54.264 0.838 RESID 87 (K): CB 36.608 36.608 36.752 -0.144 RESID 87 (K): H 9.397 9.397 8.733 0.664 RESID 88 (R): N 123.272 123.272 121.360 1.912 RESID 88 (R): HA 4.375 4.375 4.404 -0.029 RESID 88 (R): C 177.011 177.011 176.762 0.249 RESID 88 (R): CA 57.209 57.209 56.280 0.929 RESID 88 (R): CB 30.452 30.452 30.559 -0.107 RESID 88 (R): H 8.940 8.940 8.837 0.103 RESID 89 (A): N 126.260 126.260 131.298 -5.038 RESID 89 (A): HA 4.259 4.259 4.482 -0.223 RESID 89 (A): C 177.452 177.452 176.603 0.849 RESID 89 (A): CA 53.712 53.712 52.060 1.652 RESID 89 (A): CB 18.824 18.824 18.682 0.142 RESID 89 (A): H 8.424 8.424 8.263 0.161 RESID 90 (V): N 115.835 115.835 124.164 -8.329 RESID 90 (V): HA 4.182 4.182 4.006 0.176 RESID 90 (V): C 175.397 175.397 177.148 -1.751 RESID 90 (V): CA 61.516 61.516 63.217 -1.701 RESID 90 (V): CB 33.448 33.448 31.952 1.496 RESID 90 (V): H 7.892 7.892 7.679 0.213 RESID 91 (S): N 119.224 119.224 121.760 -2.536 RESID 91 (S): HA 4.420 4.420 4.181 0.239 RESID 91 (S): CA 57.888 57.888 58.753 -0.865 RESID 91 (S): CB 63.788 63.788 63.856 -0.068 RESID 91 (S): H 8.327 8.327 8.789 -0.462 RESID 92 (R): HA 4.231 4.231 4.199 0.032 RESID 92 (R): C 176.651 176.651 177.318 -0.667 RESID 92 (R): CA 56.671 56.671 57.711 -1.040 RESID 92 (R): CB 30.776 30.776 29.759 1.017 RESID 92 (R): H 8.425 8.425 9.053 -0.628 RESID 93 (E): N 121.483 121.483 117.460 4.023 RESID 93 (E): HA 4.181 4.181 4.182 -0.001 RESID 93 (E): C 176.605 176.605 177.932 -1.327 RESID 93 (E): CA 57.185 57.185 58.562 -1.377 RESID 93 (E): CB 30.015 30.015 29.689 0.326 RESID 93 (E): H 8.503 8.503 7.537 0.966 RESID 94 (D): N 121.305 121.305 119.008 2.297 RESID 94 (D): HA 4.540 4.540 4.600 -0.060 RESID 94 (D): C 176.744 176.744 178.161 -1.417 RESID 94 (D): CA 54.678 54.678 56.234 -1.556 RESID 94 (D): CB 41.183 41.183 41.663 -0.480 RESID 94 (D): H 8.229 8.229 7.812 0.417 RESID 95 (S): N 115.787 115.787 114.098 1.689 RESID 95 (S): HA 4.286 4.286 4.130 0.156 RESID 95 (S): C 174.602 174.602 174.646 -0.044 RESID 95 (S): CA 58.957 58.957 60.040 -1.083 RESID 95 (S): CB 64.524 64.524 63.054 1.470 RESID 95 (S): H 8.109 8.109 8.326 -0.217 RESID 96 (Q): N 120.796 120.796 119.509 1.287 RESID 96 (Q): HA 4.297 4.297 4.225 0.072 RESID 96 (Q): C 175.742 175.742 175.614 0.128 RESID 96 (Q): CA 55.721 55.721 56.266 -0.545 RESID 96 (Q): CB 29.313 29.313 29.169 0.144 RESID 96 (Q): H 8.161 8.161 7.376 0.785 RESID 97 (R): N 122.462 122.462 120.428 2.034 RESID 97 (R): HA 4.552 4.552 4.708 -0.156 RESID 97 (R): CA 54.096 54.096 52.513 1.583 RESID 97 (R): CB 30.115 30.115 29.278 0.837 RESID 97 (R): H 8.029 8.029 7.688 0.341 RESID 98 (P): HA 4.362 4.362 4.397 -0.035 RESID 98 (P): C 177.715 177.715 177.321 0.394 RESID 98 (P): CA 63.592 63.592 63.066 0.526 RESID 98 (P): CB 31.955 31.955 31.805 0.150 RESID 99 (G): N 109.572 109.572 112.840 -3.268 RESID 99 (G): C 174.356 174.356 174.553 -0.197 RESID 99 (G): CA 45.395 45.395 44.928 0.467 RESID 99 (G): H 8.516 8.516 8.692 -0.176 RESID 100 (A): N 123.418 123.418 121.308 2.110 RESID 100 (A): HA 4.141 4.141 4.088 0.053 RESID 100 (A): CA 53.160 53.160 53.268 -0.108 RESID 100 (A): CB 19.185 19.185 19.584 -0.399 RESID 100 (A): H 8.015 8.015 7.860 0.155 RESID 101 (H): HA 4.502 4.502 4.508 -0.006 RESID 101 (H): C 175.102 175.102 174.646 0.456 RESID 101 (H): CA 56.309 56.309 54.850 1.459 RESID 101 (H): CB 30.450 30.450 29.296 1.154 RESID 102 (L): N 122.495 122.495 120.820 1.675 RESID 102 (L): HA 4.263 4.263 4.297 -0.034 RESID 102 (L): C 177.020 177.020 177.294 -0.274 RESID 102 (L): CA 54.934 54.934 54.666 0.268 RESID 102 (L): CB 42.414 42.414 42.695 -0.281 RESID 102 (L): H 7.774 7.774 7.336 0.438 RESID 103 (T): N 115.720 115.720 117.526 -1.806 RESID 103 (T): HA 4.220 4.220 4.053 0.167 RESID 103 (T): C 174.185 174.185 173.731 0.454 RESID 103 (T): CA 60.917 60.917 62.274 -1.357 RESID 103 (T): CB 69.340 69.340 68.147 1.193 RESID 103 (T): H 8.001 8.001 8.374 -0.373 RESID 104 (V): N 122.004 122.004 125.116 -3.112 RESID 104 (V): HA 4.330 4.330 4.392 -0.062 RESID 104 (V): C 175.294 175.294 174.895 0.399 RESID 104 (V): CA 61.877 61.877 60.601 1.276 RESID 104 (V): CB 34.220 34.220 33.778 0.442 RESID 104 (V): H 8.191 8.191 7.947 0.244 RESID 105 (K): N 121.406 121.406 127.974 -6.568 RESID 105 (K): HA 4.498 4.498 4.472 0.026 RESID 105 (K): C 173.482 173.482 175.373 -1.891 RESID 105 (K): CA 56.433 56.433 55.895 0.538 RESID 105 (K): CB 33.245 33.245 32.449 0.796 RESID 105 (K): H 8.672 8.672 8.734 -0.062 RESID 106 (K): N 121.756 121.756 119.339 2.417 RESID 106 (K): HA 5.623 5.623 5.339 0.284 RESID 106 (K): C 175.153 175.153 175.496 -0.343 RESID 106 (K): CA 54.537 54.537 54.826 -0.289 RESID 106 (K): CB 37.407 37.407 36.066 1.341 RESID 106 (K): H 7.134 7.134 7.687 -0.553 RESID 107 (I): N 115.982 115.982 118.669 -2.687 RESID 107 (I): HA 5.110 5.110 5.142 -0.032 RESID 107 (I): C 174.525 174.525 173.814 0.711 RESID 107 (I): CA 59.009 59.009 59.283 -0.274 RESID 107 (I): CB 40.552 40.552 41.569 -1.018 RESID 107 (I): H 8.948 8.948 8.297 0.651 RESID 108 (F): N 124.182 124.182 124.733 -0.551 RESID 108 (F): HA 4.696 4.696 4.525 0.171 RESID 108 (F): C 173.422 173.422 173.396 0.026 RESID 108 (F): CA 56.567 56.567 56.177 0.390 RESID 108 (F): CB 41.596 41.596 41.522 0.074 RESID 108 (F): H 9.103 9.103 8.976 0.127 RESID 109 (V): N 126.956 126.956 126.737 0.219 RESID 109 (V): HA 4.497 4.497 4.707 -0.210 RESID 109 (V): C 174.097 174.097 174.184 -0.087 RESID 109 (V): CA 60.493 60.493 59.903 0.590 RESID 109 (V): CB 33.266 33.266 32.497 0.769 RESID 109 (V): H 8.338 8.338 8.047 0.291 RESID 110 (G): N 113.617 113.617 112.783 0.834 RESID 110 (G): C 174.325 174.325 173.395 0.930 RESID 110 (G): CA 44.011 44.011 43.400 0.611 RESID 110 (G): H 9.173 9.173 8.630 0.543 RESID 111 (G): N 106.411 106.411 108.212 -1.801 RESID 111 (G): CA 46.359 46.359 45.031 1.328 RESID 111 (G): H 8.221 8.221 8.745 -0.524 RESID 116 (T): HA 4.322 4.322 4.843 -0.521 RESID 116 (T): C 173.380 173.380 173.597 -0.217 RESID 116 (T): CA 63.000 63.000 61.862 1.138 RESID 117 (E): N 130.298 130.298 126.128 4.170 RESID 117 (E): HA 4.632 4.632 4.670 -0.038 RESID 117 (E): C 177.632 177.632 176.802 0.830 RESID 117 (E): CA 53.853 53.853 53.763 0.090 RESID 117 (E): CB 32.977 32.977 30.845 2.132 RESID 117 (E): H 11.190 11.190 8.377 2.813 RESID 118 (E): N 122.126 122.126 120.188 1.938 RESID 118 (E): HA 3.627 3.627 3.943 -0.316 RESID 118 (E): C 179.294 179.294 177.858 1.436 RESID 118 (E): CA 61.689 61.689 60.292 1.397 RESID 118 (E): CB 29.075 29.075 29.579 -0.504 RESID 118 (E): H 9.339 9.339 8.791 0.548 RESID 119 (H): N 113.514 113.514 117.565 -4.051 RESID 119 (H): HA 4.265 4.265 4.321 -0.056 RESID 119 (H): C 176.566 176.566 177.476 -0.910 RESID 119 (H): CA 58.917 58.917 59.525 -0.608 RESID 119 (H): CB 28.187 28.187 29.993 -1.806 RESID 119 (H): H 8.240 8.240 8.227 0.013 RESID 120 (H): N 118.629 118.629 118.606 0.023 RESID 120 (H): HA 4.332 4.332 4.165 0.167 RESID 120 (H): C 179.713 179.713 177.417 2.296 RESID 120 (H): CA 60.310 60.310 58.993 1.317 RESID 120 (H): CB 32.233 32.233 30.134 2.099 RESID 120 (H): H 6.474 6.474 7.953 -1.479 RESID 121 (L): N 117.249 117.249 115.830 1.419 RESID 121 (L): HA 4.179 4.179 4.454 -0.275 RESID 121 (L): C 178.020 178.020 178.622 -0.602 RESID 121 (L): CA 57.924 57.924 57.669 0.255 RESID 121 (L): CB 42.577 42.577 41.662 0.915 RESID 121 (L): H 7.132 7.132 7.713 -0.581 RESID 122 (R): N 121.766 121.766 121.240 0.526 RESID 122 (R): HA 3.741 3.741 4.054 -0.313 RESID 122 (R): C 177.023 177.023 178.124 -1.101 RESID 122 (R): CA 60.508 60.508 59.795 0.713 RESID 122 (R): CB 30.256 30.256 29.760 0.496 RESID 122 (R): H 8.759 8.759 8.890 -0.131 RESID 123 (D): N 116.299 116.299 117.384 -1.085 RESID 123 (D): HA 4.294 4.294 4.339 -0.045 RESID 123 (D): C 178.057 178.057 177.684 0.373 RESID 123 (D): CA 57.076 57.076 57.021 0.055 RESID 123 (D): CB 40.572 40.572 40.473 0.099 RESID 123 (D): H 8.423 8.423 7.834 0.589 RESID 124 (Y): N 115.172 115.172 119.570 -4.398 RESID 124 (Y): HA 4.338 4.338 4.183 0.155 RESID 124 (Y): C 177.688 177.688 177.689 -0.001 RESID 124 (Y): CA 61.660 61.660 61.172 0.488 RESID 124 (Y): CB 39.847 39.847 38.950 0.897 RESID 124 (Y): H 7.212 7.212 7.369 -0.157 RESID 125 (F): N 113.932 113.932 117.748 -3.816 RESID 125 (F): HA 4.515 4.515 4.396 0.119 RESID 125 (F): C 178.209 178.209 178.282 -0.073 RESID 125 (F): CA 63.404 63.404 61.584 1.820 RESID 125 (F): CB 38.614 38.614 38.592 0.022 RESID 125 (F): H 8.802 8.802 9.029 -0.227 RESID 126 (E): N 120.515 120.515 119.134 1.381 RESID 126 (E): HA 4.884 4.884 4.466 0.418 RESID 126 (E): C 177.936 177.936 177.355 0.581 RESID 126 (E): CA 58.560 58.560 58.070 0.490 RESID 126 (E): CB 28.516 28.516 29.197 -0.681 RESID 126 (E): H 8.869 8.869 8.029 0.840 RESID 127 (Q): N 115.855 115.855 116.863 -1.008 RESID 127 (Q): HA 4.055 4.055 3.960 0.095 RESID 127 (Q): C 176.656 176.656 177.745 -1.089 RESID 127 (Q): CA 57.566 57.566 57.937 -0.371 RESID 127 (Q): CB 29.047 29.047 28.502 0.546 RESID 127 (Q): H 7.105 7.105 7.577 -0.472 RESID 128 (Y): N 116.626 116.626 116.570 0.056 RESID 128 (Y): HA 4.328 4.328 4.396 -0.068 RESID 128 (Y): C 175.596 175.596 176.303 -0.707 RESID 128 (Y): CA 59.492 59.492 59.996 -0.504 RESID 128 (Y): CB 39.539 39.539 39.812 -0.273 RESID 128 (Y): H 7.950 7.950 7.861 0.089 RESID 129 (G): N 107.386 107.386 103.166 4.220 RESID 129 (G): C 170.407 170.407 172.010 -1.603 RESID 129 (G): CA 44.819 44.819 45.166 -0.347 RESID 129 (G): H 7.492 7.492 7.568 -0.076 RESID 130 (K): N 117.786 117.786 120.812 -3.026 RESID 130 (K): HA 4.315 4.315 4.376 -0.061 RESID 130 (K): C 177.097 177.097 175.438 1.659 RESID 130 (K): CA 56.938 56.938 56.242 0.696 RESID 130 (K): CB 33.199 33.199 33.517 -0.318 RESID 130 (K): H 8.135 8.135 8.586 -0.451 RESID 131 (I): N 127.829 127.829 125.953 1.876 RESID 131 (I): HA 3.681 3.681 3.950 -0.269 RESID 131 (I): C 175.841 175.841 175.917 -0.076 RESID 131 (I): CA 61.625 61.625 60.411 1.214 RESID 131 (I): CB 40.441 40.441 39.856 0.585 RESID 131 (I): H 8.917 8.917 8.446 0.471 RESID 132 (E): N 128.437 128.437 126.777 1.660 RESID 132 (E): HA 4.320 4.320 4.352 -0.032 RESID 132 (E): C 176.192 176.192 176.066 0.126 RESID 132 (E): CA 57.816 57.816 57.900 -0.084 RESID 132 (E): CB 31.670 31.670 30.985 0.685 RESID 132 (E): H 9.136 9.136 8.705 0.431 RESID 133 (V): N 115.096 115.096 117.450 -2.354 RESID 133 (V): HA 4.316 4.316 4.278 0.038 RESID 133 (V): C 172.860 172.860 173.585 -0.725 RESID 133 (V): CA 61.258 61.258 60.829 0.429 RESID 133 (V): CB 35.526 35.526 35.552 -0.026 RESID 133 (V): H 7.272 7.272 7.496 -0.224 RESID 134 (I): N 126.870 126.870 125.297 1.573 RESID 134 (I): HA 4.464 4.464 4.367 0.097 RESID 134 (I): C 174.004 174.004 174.903 -0.899 RESID 134 (I): CA 60.904 60.904 60.330 0.574 RESID 134 (I): CB 40.408 40.408 39.975 0.433 RESID 134 (I): H 8.566 8.566 8.824 -0.258 RESID 135 (E): N 128.037 128.037 128.750 -0.713 RESID 135 (E): HA 4.642 4.642 4.668 -0.026 RESID 135 (E): C 174.883 174.883 174.929 -0.046 RESID 135 (E): CA 54.640 54.640 55.615 -0.975 RESID 135 (E): CB 33.259 33.259 30.430 2.829 RESID 135 (E): H 9.019 9.019 8.722 0.297 RESID 136 (I): N 126.668 126.668 125.588 1.080 RESID 136 (I): HA 3.898 3.898 4.267 -0.369 RESID 136 (I): C 176.157 176.157 175.174 0.983 RESID 136 (I): CA 61.336 61.336 60.060 1.276 RESID 136 (I): CB 37.397 37.397 37.417 -0.020 RESID 136 (I): H 8.967 8.967 8.546 0.421 RESID 137 (M): N 126.115 126.115 128.145 -2.030 RESID 137 (M): HA 4.679 4.679 4.777 -0.098 RESID 137 (M): C 176.723 176.723 175.386 1.337 RESID 137 (M): CA 55.163 55.163 53.001 2.162 RESID 137 (M): CB 30.841 30.841 33.659 -2.818 RESID 137 (M): H 7.656 7.656 8.543 -0.887 RESID 138 (T): N 116.735 116.735 113.700 3.035 RESID 138 (T): HA 4.746 4.746 4.491 0.255 RESID 138 (T): C 173.642 173.642 173.787 -0.145 RESID 138 (T): CA 60.385 60.385 60.090 0.295 RESID 138 (T): CB 72.028 72.028 70.633 1.395 RESID 138 (T): H 8.551 8.551 8.269 0.282 RESID 139 (D): N 123.899 123.899 123.376 0.523 RESID 139 (D): HA 4.677 4.677 4.321 0.356 RESID 139 (D): CA 53.728 53.728 55.422 -1.694 RESID 139 (D): CB 42.270 42.270 42.779 -0.509 RESID 139 (D): H 8.818 8.818 8.673 0.145 RESID 140 (R): HA 4.037 4.037 4.247 -0.210 RESID 140 (R): C 177.886 177.886 177.381 0.505 RESID 140 (R): CB 29.886 29.886 30.244 -0.358 RESID 141 (G): N 107.951 107.951 106.569 1.382 RESID 141 (G): C 174.861 174.861 175.529 -0.668 RESID 141 (G): CA 46.490 46.490 45.716 0.774 RESID 141 (G): H 8.635 8.635 8.212 0.423 RESID 142 (S): N 114.044 114.044 116.337 -2.293 RESID 142 (S): HA 4.533 4.533 4.541 -0.008 RESID 142 (S): C 176.080 176.080 175.060 1.020 RESID 142 (S): CA 58.429 58.429 58.199 0.230 RESID 142 (S): CB 65.439 65.439 64.327 1.112 RESID 142 (S): H 8.034 8.034 8.770 -0.736 RESID 143 (G): N 112.348 112.348 107.850 4.498 RESID 143 (G): C 173.949 173.949 173.737 0.212 RESID 143 (G): CA 45.703 45.703 45.369 0.334 RESID 143 (G): H 8.363 8.363 7.595 0.768 RESID 144 (K): N 119.966 119.966 119.838 0.128 RESID 144 (K): HA 4.273 4.273 4.300 -0.027 RESID 144 (K): C 176.969 176.969 176.269 0.700 RESID 144 (K): CA 56.145 56.145 54.485 1.660 RESID 144 (K): CB 33.378 33.378 32.909 0.469 RESID 144 (K): H 7.786 7.786 7.829 -0.043 RESID 145 (K): N 123.668 123.668 125.072 -1.404 RESID 145 (K): HA 4.187 4.187 4.135 0.052 RESID 145 (K): C 177.498 177.498 175.733 1.765 RESID 145 (K): CA 57.392 57.392 56.793 0.599 RESID 145 (K): CB 32.577 32.577 31.661 0.916 RESID 145 (K): H 8.968 8.968 8.753 0.215 RESID 146 (R): N 119.700 119.700 121.825 -2.125 RESID 146 (R): HA 4.294 4.294 4.495 -0.201 RESID 146 (R): CA 56.365 56.365 55.009 1.356 RESID 146 (R): CB 30.786 30.786 32.694 -1.908 RESID 146 (R): H 8.095 8.095 7.778 0.317 RESID 147 (G): N 110.572 110.572 108.141 2.431 RESID 147 (G): C 173.384 173.384 173.067 0.317 RESID 147 (G): CA 45.440 45.440 46.397 -0.957 RESID 147 (G): H 8.401 8.401 8.842 -0.441 RESID 148 (F): N 114.199 114.199 116.267 -2.068 RESID 148 (F): HA 5.194 5.194 5.230 -0.036 RESID 148 (F): C 172.409 172.409 172.752 -0.343 RESID 148 (F): CA 55.282 55.282 56.298 -1.016 RESID 148 (F): CB 41.869 41.869 40.610 1.259 RESID 148 (F): H 7.255 7.255 7.306 -0.051 RESID 149 (A): N 121.427 121.427 120.226 1.201 RESID 149 (A): HA 4.966 4.966 4.816 0.150 RESID 149 (A): C 174.084 174.084 174.381 -0.297 RESID 149 (A): CA 49.755 49.755 50.975 -1.220 RESID 149 (A): CB 25.094 25.094 22.622 2.472 RESID 149 (A): H 8.786 8.786 8.866 -0.080 RESID 150 (F): N 114.425 114.425 116.174 -1.749 RESID 150 (F): HA 5.874 5.874 5.430 0.444 RESID 150 (F): C 176.196 176.196 174.356 1.840 RESID 150 (F): CA 56.070 56.070 57.231 -1.161 RESID 150 (F): CB 43.251 43.251 44.582 -1.331 RESID 150 (F): H 8.689 8.689 9.133 -0.444 RESID 151 (V): N 122.489 122.489 120.882 1.607 RESID 151 (V): HA 4.375 4.375 4.577 -0.202 RESID 151 (V): C 173.932 173.932 173.729 0.203 RESID 151 (V): CA 61.454 61.454 60.515 0.939 RESID 151 (V): CB 33.869 33.869 35.229 -1.360 RESID 151 (V): H 8.559 8.559 8.476 0.083 RESID 152 (T): N 123.112 123.112 124.507 -1.395 RESID 152 (T): HA 4.995 4.995 4.855 0.140 RESID 152 (T): C 174.047 174.047 173.794 0.253 RESID 152 (T): CA 61.931 61.931 62.832 -0.901 RESID 152 (T): CB 69.689 69.689 69.680 0.009 RESID 152 (T): H 8.723 8.723 8.863 -0.140 RESID 153 (F): N 127.746 127.746 126.239 1.507 RESID 153 (F): HA 4.840 4.840 4.718 0.122 RESID 153 (F): C 174.720 174.720 175.126 -0.406 RESID 153 (F): CA 58.098 58.098 58.013 0.085 RESID 153 (F): CB 41.706 41.706 41.737 -0.031 RESID 153 (F): H 9.368 9.368 9.083 0.285 RESID 154 (D): N 118.371 118.371 120.483 -2.112 RESID 154 (D): HA 4.486 4.486 4.743 -0.257 RESID 154 (D): C 175.668 175.668 175.511 0.157 RESID 154 (D): CA 56.114 56.114 56.473 -0.359 RESID 154 (D): CB 42.576 42.576 42.619 -0.043 RESID 154 (D): H 8.196 8.196 8.951 -0.755 RESID 155 (D): N 117.144 117.144 117.681 -0.537 RESID 155 (D): HA 4.909 4.909 4.908 0.001 RESID 155 (D): C 176.392 176.392 175.534 0.858 RESID 155 (D): CA 52.615 52.615 52.630 -0.015 RESID 155 (D): CB 44.471 44.471 44.204 0.267 RESID 155 (D): H 8.323 8.323 7.614 0.709 RESID 156 (H): N 121.508 121.508 119.837 1.671 RESID 156 (H): HA 4.336 4.336 4.509 -0.173 RESID 156 (H): C 176.855 176.855 175.799 1.056 RESID 156 (H): CA 58.593 58.593 57.155 1.438 RESID 156 (H): CB 29.703 29.703 29.998 -0.295 RESID 156 (H): H 8.492 8.492 8.359 0.133 RESID 157 (D): N 122.539 122.539 120.419 2.120 RESID 157 (D): HA 4.254 4.254 4.430 -0.176 RESID 157 (D): C 178.233 178.233 178.550 -0.317 RESID 157 (D): CA 57.047 57.047 57.465 -0.418 RESID 157 (D): CB 40.875 40.875 40.386 0.489 RESID 157 (D): H 8.345 8.345 8.320 0.025 RESID 158 (S): N 113.623 113.623 113.681 -0.058 RESID 158 (S): HA 3.899 3.899 4.194 -0.295 RESID 158 (S): C 174.750 174.750 175.719 -0.969 RESID 158 (S): CA 61.914 61.914 61.376 0.538 RESID 158 (S): CB 63.088 63.088 62.984 0.103 RESID 158 (S): H 7.424 7.424 8.044 -0.620 RESID 159 (V): N 118.448 118.448 122.312 -3.864 RESID 159 (V): HA 2.913 2.913 3.291 -0.378 RESID 159 (V): C 177.269 177.269 177.331 -0.062 RESID 159 (V): CA 66.512 66.512 65.667 0.845 RESID 159 (V): CB 31.395 31.395 31.279 0.116 RESID 159 (V): H 6.484 6.484 7.282 -0.798 RESID 160 (D): N 119.064 119.064 119.758 -0.694 RESID 160 (D): HA 4.275 4.275 4.314 -0.039 RESID 160 (D): C 178.284 178.284 178.292 -0.008 RESID 160 (D): CA 57.798 57.798 57.438 0.360 RESID 160 (D): CB 40.288 40.288 40.735 -0.447 RESID 160 (D): H 7.663 7.663 8.234 -0.571 RESID 161 (K): N 116.568 116.568 118.540 -1.972 RESID 161 (K): HA 4.030 4.030 4.027 0.003 RESID 161 (K): C 178.205 178.205 178.260 -0.055 RESID 161 (K): CA 58.796 58.796 59.322 -0.525 RESID 161 (K): CB 33.298 33.298 32.557 0.741 RESID 161 (K): H 7.465 7.465 7.663 -0.198 RESID 162 (I): N 119.457 119.457 116.361 3.096 RESID 162 (I): HA 3.241 3.241 3.567 -0.326 RESID 162 (I): C 179.129 179.129 177.748 1.381 RESID 162 (I): CA 65.201 65.201 64.147 1.054 RESID 162 (I): CB 39.170 39.170 38.069 1.101 RESID 162 (I): H 7.367 7.367 6.921 0.446 RESID 163 (V): N 109.705 109.705 116.784 -7.079 RESID 163 (V): HA 4.093 4.093 4.026 0.067 RESID 163 (V): C 176.685 176.685 176.686 -0.001 RESID 163 (V): CA 64.137 64.137 64.597 -0.460 RESID 163 (V): CB 30.720 30.720 31.259 -0.539 RESID 163 (V): H 7.814 7.814 7.603 0.211 RESID 164 (I): N 118.885 118.885 118.822 0.063 RESID 164 (I): HA 3.968 3.968 3.757 0.211 RESID 164 (I): C 176.006 176.006 176.086 -0.080 RESID 164 (I): CA 63.328 63.328 63.630 -0.302 RESID 164 (I): CB 38.136 38.136 37.990 0.146 RESID 164 (I): H 6.979 6.979 7.147 -0.168 RESID 165 (Q): N 120.509 120.509 116.396 4.113 RESID 165 (Q): HA 4.472 4.472 4.542 -0.070 RESID 165 (Q): C 174.808 174.808 175.536 -0.728 RESID 165 (Q): CA 54.743 54.743 54.854 -0.111 RESID 165 (Q): CB 30.183 30.183 30.245 -0.062 RESID 165 (Q): H 7.490 7.490 7.697 -0.207 RESID 166 (K): N 122.953 122.953 120.702 2.251 RESID 166 (K): HA 3.992 3.992 4.189 -0.197 RESID 166 (K): C 175.496 175.496 175.162 0.334 RESID 166 (K): CA 59.718 59.718 56.894 2.824 RESID 166 (K): CB 33.115 33.115 33.702 -0.587 RESID 166 (K): H 8.085 8.085 8.611 -0.526 RESID 167 (Y): N 114.210 114.210 116.089 -1.879 RESID 167 (Y): HA 5.457 5.457 5.433 0.024 RESID 167 (Y): C 175.593 175.593 175.535 0.058 RESID 167 (Y): CA 56.417 56.417 56.796 -0.379 RESID 167 (Y): CB 40.057 40.057 41.018 -0.961 RESID 167 (Y): H 7.740 7.740 7.661 0.079 RESID 168 (H): N 122.617 122.617 122.540 0.077 RESID 168 (H): HA 4.526 4.526 5.053 -0.527 RESID 168 (H): C 174.213 174.213 174.540 -0.327 RESID 168 (H): CA 55.233 55.233 55.120 0.113 RESID 168 (H): CB 34.906 34.906 33.985 0.921 RESID 168 (H): H 9.035 9.035 9.387 -0.352 RESID 169 (T): N 121.981 121.981 120.825 1.156 RESID 169 (T): HA 4.722 4.722 4.646 0.076 RESID 169 (T): C 172.973 172.973 173.506 -0.533 RESID 169 (T): CA 61.620 61.620 62.516 -0.896 RESID 169 (T): CB 68.692 68.692 68.752 -0.060 RESID 169 (T): H 8.784 8.784 8.591 0.193 RESID 170 (V): N 125.540 125.540 126.666 -1.126 RESID 170 (V): HA 3.751 3.751 3.879 -0.128 RESID 170 (V): C 175.997 175.997 175.847 0.150 RESID 170 (V): CA 60.770 60.770 60.605 0.165 RESID 170 (V): CB 34.216 34.216 33.906 0.310 RESID 170 (V): H 8.268 8.268 8.724 -0.456 RESID 171 (N): N 126.811 126.811 126.124 0.687 RESID 171 (N): HA 4.065 4.065 4.276 -0.211 RESID 171 (N): C 174.266 174.266 175.363 -1.097 RESID 171 (N): CA 53.184 53.184 53.471 -0.287 RESID 171 (N): CB 37.436 37.436 37.426 0.010 RESID 171 (N): H 9.437 9.437 8.996 0.441 RESID 172 (G): N 100.629 100.629 103.120 -2.491 RESID 172 (G): C 173.335 173.335 173.744 -0.409 RESID 172 (G): CA 45.154 45.154 45.583 -0.429 RESID 172 (G): H 8.194 8.194 8.413 -0.219 RESID 173 (H): N 119.555 119.555 119.434 0.121 RESID 173 (H): HA 4.860 4.860 4.762 0.098 RESID 173 (H): CA 53.723 53.723 54.512 -0.789 RESID 173 (H): CB 31.589 31.589 32.475 -0.886 RESID 173 (H): H 7.657 7.657 7.711 -0.054 RESID 174 (N): N 122.936 122.936 126.455 -3.519 RESID 174 (N): HA 4.794 4.794 4.801 -0.007 RESID 174 (N): C 174.918 174.918 174.345 0.573 RESID 174 (N): CA 53.748 53.748 54.152 -0.404 RESID 174 (N): CB 38.185 38.185 38.019 0.166 RESID 174 (N): H 8.828 8.828 8.329 0.499 RESID 175 (C): N 126.425 126.425 123.043 3.382 RESID 175 (C): HA 4.872 4.872 4.693 0.179 RESID 175 (C): C 173.853 173.853 173.902 -0.049 RESID 175 (C): CA 59.380 59.380 57.295 2.085 RESID 175 (C): CB 29.966 29.966 30.389 -0.423 RESID 175 (C): H 9.078 9.078 9.034 0.044 RESID 176 (E): N 124.488 124.488 123.019 1.469 RESID 176 (E): HA 4.661 4.661 4.808 -0.147 RESID 176 (E): C 175.343 175.343 175.290 0.053 RESID 176 (E): CA 55.296 55.296 55.909 -0.613 RESID 176 (E): CB 31.550 31.550 31.081 0.469 RESID 176 (E): H 8.161 8.161 9.134 -0.973 RESID 177 (V): N 122.521 122.521 125.945 -3.424 RESID 177 (V): HA 5.628 5.628 5.485 0.143 RESID 177 (V): C 175.720 175.720 174.448 1.272 RESID 177 (V): CA 59.713 59.713 60.500 -0.787 RESID 177 (V): CB 34.523 34.523 35.104 -0.581 RESID 177 (V): H 8.684 8.684 8.888 -0.204 RESID 178 (R): N 119.915 119.915 121.538 -1.623 RESID 178 (R): HA 4.746 4.746 4.742 0.004 RESID 178 (R): C 175.689 175.689 174.687 1.002 RESID 178 (R): CA 54.212 54.212 54.391 -0.179 RESID 178 (R): CB 34.184 34.184 33.297 0.887 RESID 178 (R): H 8.701 8.701 8.685 0.016 RESID 179 (K): N 121.001 121.001 121.021 -0.020 RESID 179 (K): HA 4.098 4.098 4.206 -0.108 RESID 179 (K): C 176.026 176.026 176.112 -0.086 RESID 179 (K): CA 59.027 59.027 56.517 2.510 RESID 179 (K): CB 33.377 33.377 31.493 1.884 RESID 179 (K): H 8.990 8.990 8.488 0.502 RESID 180 (A): N 126.810 126.810 129.122 -2.312 RESID 180 (A): HA 4.565 4.565 4.628 -0.063 RESID 180 (A): C 175.318 175.318 176.099 -0.781 RESID 180 (A): CA 51.432 51.432 51.042 0.390 RESID 180 (A): CB 19.201 19.201 20.008 -0.807 RESID 180 (A): H 8.378 8.378 8.501 -0.123 RESID 181 (L): N 122.300 122.300 124.292 -1.992 RESID 181 (L): HA 4.401 4.401 4.449 -0.048 RESID 181 (L): CA 54.737 54.737 54.010 0.727 RESID 181 (L): CB 43.199 43.199 43.268 -0.069 RESID 181 (L): H 8.001 8.001 8.318 -0.317 RESID 182 (S): HA 4.406 4.406 4.423 -0.017 RESID 182 (S): CA 58.100 58.100 57.399 0.701 RESID 182 (S): CB 64.440 64.440 63.928 0.512 RESID 183 (K): HA 4.101 4.101 3.963 0.138 RESID 183 (K): C 177.343 177.343 178.611 -1.268 RESID 183 (K): CA 57.744 57.744 59.590 -1.845 RESID 183 (K): CB 32.586 32.586 32.293 0.293 RESID 184 (Q): N 120.056 120.056 117.945 2.111 RESID 184 (Q): HA 4.167 4.167 4.171 -0.004 RESID 184 (Q): C 176.718 176.718 178.338 -1.620 RESID 184 (Q): CA 56.981 56.981 59.448 -2.467 RESID 184 (Q): CB 28.990 28.990 27.784 1.206 RESID 184 (Q): H 8.320 8.320 8.576 -0.256 RESID 185 (E): N 121.610 121.610 120.041 1.569 RESID 185 (E): HA 4.132 4.132 4.120 0.012 RESID 185 (E): C 177.117 177.117 179.046 -1.929 RESID 185 (E): CA 57.234 57.234 59.151 -1.917 RESID 185 (E): CB 30.235 30.235 28.705 1.530 RESID 185 (E): H 8.143 8.143 8.611 -0.468 RESID 186 (M): N 120.092 120.092 118.156 1.936 RESID 186 (M): HA 4.289 4.289 4.170 0.119 RESID 186 (M): C 176.438 176.438 178.618 -2.180 RESID 186 (M): CA 56.069 56.069 58.840 -2.771 RESID 186 (M): CB 32.847 32.847 32.766 0.082 RESID 186 (M): H 8.195 8.195 8.133 0.062 RESID 187 (A): N 124.104 124.104 120.596 3.508 RESID 187 (A): HA 4.297 4.297 4.228 0.069 RESID 187 (A): C 178.107 178.107 177.665 0.442 RESID 187 (A): CA 52.912 52.912 52.954 -0.042 RESID 187 (A): CB 19.060 19.060 18.450 0.611 RESID 187 (A): H 8.060 8.060 7.995 0.065 RESID 188 (S): N 114.374 114.374 112.319 2.055 RESID 188 (S): HA 4.357 4.357 4.061 0.296 RESID 188 (S): C 174.757 174.757 173.290 1.467 RESID 188 (S): CA 58.598 58.598 59.263 -0.665 RESID 188 (S): CB 63.734 63.734 60.711 3.023 RESID 188 (S): H 8.173 8.173 7.650 0.523 RESID 189 (A): N 125.637 125.637 122.886 2.751 RESID 189 (A): HA 4.246 4.246 4.594 -0.348 RESID 189 (A): CA 53.015 53.015 50.967 2.048 RESID 189 (A): CB 19.069 19.069 20.555 -1.486 RESID 189 (A): H 8.207 8.207 8.037 0.170 N HA C CA CB H RESID 6 (S): -1.866 -0.307 ----- -0.359 0.307 -0.121 RESID 7 (P): ----- -0.145 0.239 1.036 -0.456 ----- RESID 8 (K): 4.406 0.067 0.167 -0.575 1.210 -0.046 RESID 9 (E): 0.070 0.002 ----- 0.518 0.035 0.257 RESID 10 (P): ----- -0.060 -0.454 0.896 -0.312 ----- RESID 11 (E): 1.710 -0.207 -0.284 -0.670 1.242 -0.212 RESID 12 (Q): 0.779 -0.117 0.323 0.194 -0.101 0.286 RESID 13 (L): -1.860 -0.025 -2.229 -1.065 -0.189 -0.253 RESID 14 (R): 0.480 0.156 -3.069 -1.045 0.224 -0.533 RESID 15 (K): -1.246 0.028 ----- -0.211 0.827 -0.558 RESID 16 (L): 2.281 -0.292 0.735 0.232 -0.527 0.508 RESID 17 (F): -1.276 -0.601 0.331 1.196 -0.496 -0.326 RESID 18 (I): -1.366 -0.247 -0.994 1.219 0.217 -0.176 RESID 19 (G): 0.430 ----- 0.656 0.593 ----- -0.674 RESID 20 (G): -2.417 ----- 1.193 1.386 ----- 0.473 RESID 21 (L): -4.914 -0.157 2.615 0.016 0.221 -0.431 RESID 22 (S): 1.163 -0.264 2.192 0.401 -1.802 1.194 RESID 23 (F): 9.801 -0.380 -1.146 0.292 -1.391 0.151 RESID 24 (E): -0.811 -0.227 1.221 1.090 0.234 -0.188 RESID 25 (T): 1.761 -0.153 -0.596 0.495 -0.765 -0.043 RESID 26 (T): 2.910 -0.188 -0.128 0.354 0.216 0.006 RESID 27 (D): 0.443 -0.414 0.650 1.359 -0.587 0.043 RESID 28 (E): -2.231 -0.214 0.431 1.248 0.511 -0.475 RESID 29 (S): 3.866 0.010 1.334 0.625 ----- 0.701 RESID 30 (L): 2.379 -0.134 0.433 0.335 0.822 0.309 RESID 31 (R): 1.927 0.008 -0.528 -0.591 0.655 -0.318 RESID 32 (S): 0.616 -0.138 0.234 0.147 -0.192 0.140 RESID 33 (H): -5.348 -0.039 -0.220 0.557 0.649 -0.195 RESID 34 (F): -5.713 -0.289 0.712 2.014 -0.864 -0.388 RESID 35 (E): 4.183 0.401 -1.157 -0.174 -0.678 0.561 RESID 36 (Q): -0.733 -0.273 -0.782 0.488 -0.587 -0.556 RESID 37 (W): -2.607 -0.394 -2.658 3.181 -2.363 -0.850 RESID 38 (G): 0.488 ----- -1.141 0.010 ----- -0.433 RESID 39 (T): -2.054 -0.124 -0.319 -1.359 0.736 -0.236 RESID 40 (L): -2.515 0.280 0.168 -1.308 -0.514 0.118 RESID 41 (T): 2.771 -0.112 0.036 -0.193 -2.198 -0.109 RESID 42 (D): -1.403 -0.242 0.939 0.137 -0.080 -0.233 RESID 43 (C): 0.514 -0.486 -0.438 1.095 -4.163 -0.071 RESID 44 (V): -0.752 0.108 -0.207 -1.128 0.712 -0.161 RESID 45 (V): -2.600 -0.269 2.125 0.530 -0.048 -0.150 RESID 46 (M): 1.082 0.051 0.319 -0.576 -1.546 0.198 RESID 47 (R): 0.196 -0.207 ----- -0.376 -0.838 0.181 RESID 48 (D): 2.423 -0.144 0.291 -0.026 0.492 -0.264 RESID 49 (P): ----- -0.195 0.647 -0.175 0.162 ----- RESID 50 (N): -0.891 0.071 -0.122 0.686 0.212 -0.042 RESID 51 (T): -4.500 -0.283 2.314 -0.602 0.688 -0.698 RESID 52 (K): -2.920 -0.248 0.139 1.040 -1.007 0.389 RESID 53 (R): 3.216 -0.334 0.359 2.656 -0.637 0.091 RESID 54 (S): 1.046 -0.316 -0.097 -0.290 0.056 0.606 RESID 55 (R): -4.171 0.043 1.163 0.058 0.926 0.045 RESID 56 (G): 0.475 ----- -1.497 0.658 ----- 1.395 RESID 57 (F): -2.382 -0.142 -0.368 -0.134 0.852 -0.014 RESID 58 (G): 0.361 ----- -1.131 0.878 ----- -0.055 RESID 59 (F): -0.495 0.063 0.608 0.316 0.200 0.607 RESID 60 (V): -1.152 -0.291 -1.470 -0.605 1.036 -0.440 RESID 61 (T): -3.346 0.335 0.103 -1.001 0.465 -0.807 RESID 62 (Y): -1.438 0.477 0.021 -0.472 1.967 -0.622 RESID 63 (A): -2.003 -0.356 1.223 0.857 -0.566 -0.076 RESID 64 (T): -6.837 0.174 -0.261 -1.518 0.927 -0.019 RESID 65 (V): -4.825 -0.036 0.212 -0.530 -0.290 0.141 RESID 66 (E): 2.614 0.108 1.310 0.040 -0.111 -0.279 RESID 67 (E): 3.218 -0.213 -1.291 0.835 0.083 -0.041 RESID 68 (V): -1.008 -0.022 0.864 0.111 -0.721 -0.181 RESID 69 (D): -1.119 -0.033 0.854 -0.445 -0.869 0.014 RESID 70 (A): 1.811 0.074 1.055 -0.059 -0.166 -0.393 RESID 71 (A): 2.882 -0.809 2.539 0.883 -0.537 1.018 RESID 72 (M): -0.421 0.146 0.525 -0.843 -1.480 0.468 RESID 73 (N): 1.206 0.082 -1.537 -1.154 0.012 -0.748 RESID 74 (A): 1.240 0.079 -1.673 -0.232 0.188 -0.384 RESID 75 (R): -3.503 -0.632 ----- -0.444 0.261 -0.400 RESID 76 (P): ----- -0.073 -0.196 -0.866 2.298 ----- RESID 77 (H): 3.320 -0.304 -1.288 0.650 -1.082 1.023 RESID 78 (K): 2.615 -0.183 -0.221 -0.816 -1.029 -0.174 RESID 79 (V): -0.962 -0.061 0.631 -0.652 0.187 0.369 RESID 80 (D): 1.907 -0.090 -0.312 0.917 -0.765 0.225 RESID 81 (G): -2.152 ----- -0.022 0.010 ----- -0.119 RESID 82 (R): 0.929 -0.028 0.144 -1.336 -0.807 0.079 RESID 83 (V): -1.769 0.079 1.907 1.518 -1.832 0.046 RESID 84 (V): -1.917 -0.329 0.698 0.132 -2.069 -0.006 RESID 85 (E): -3.027 0.152 ----- 0.702 0.051 -0.311 RESID 86 (P): ----- 0.523 -0.153 -1.064 0.139 ----- RESID 87 (K): -0.749 -0.395 -0.288 0.838 -0.144 0.664 RESID 88 (R): 1.912 -0.029 0.249 0.929 -0.107 0.103 RESID 89 (A): -5.038 -0.223 0.849 1.652 0.142 0.161 RESID 90 (V): -8.329 0.176 -1.751 -1.701 1.496 0.213 RESID 91 (S): -2.536 0.239 ----- -0.865 -0.068 -0.462 RESID 92 (R): ----- 0.032 -0.667 -1.040 1.017 -0.628 RESID 93 (E): 4.023 -0.001 -1.327 -1.377 0.326 0.966 RESID 94 (D): 2.297 -0.060 -1.417 -1.556 -0.480 0.417 RESID 95 (S): 1.689 0.156 -0.044 -1.083 1.470 -0.217 RESID 96 (Q): 1.287 0.072 0.128 -0.545 0.144 0.785 RESID 97 (R): 2.034 -0.156 ----- 1.583 0.837 0.341 RESID 98 (P): ----- -0.035 0.394 0.526 0.150 ----- RESID 99 (G): -3.268 ----- -0.197 0.467 ----- -0.176 RESID 100 (A): 2.110 0.053 ----- -0.108 -0.399 0.155 RESID 101 (H): ----- -0.006 0.456 1.459 1.154 ----- RESID 102 (L): 1.675 -0.034 -0.274 0.268 -0.281 0.438 RESID 103 (T): -1.806 0.167 0.454 -1.357 1.193 -0.373 RESID 104 (V): -3.112 -0.062 0.399 1.276 0.442 0.244 RESID 105 (K): -6.568 0.026 -1.891 0.538 0.796 -0.062 RESID 106 (K): 2.417 0.284 -0.343 -0.289 1.341 -0.553 RESID 107 (I): -2.687 -0.032 0.711 -0.274 -1.018 0.651 RESID 108 (F): -0.551 0.171 0.026 0.390 0.074 0.127 RESID 109 (V): 0.219 -0.210 -0.087 0.590 0.769 0.291 RESID 110 (G): 0.834 ----- 0.930 0.611 ----- 0.543 RESID 111 (G): -1.801 ----- ----- 1.328 ----- -0.524 RESID 116 (T): ----- -0.521 -0.217 1.138 ----- ----- RESID 117 (E): 4.170 -0.038 0.830 0.090 2.132 2.813 RESID 118 (E): 1.938 -0.316 1.436 1.397 -0.504 0.548 RESID 119 (H): -4.051 -0.056 -0.910 -0.608 -1.806 0.013 RESID 120 (H): 0.023 0.167 2.296 1.317 2.099 -1.479 RESID 121 (L): 1.419 -0.275 -0.602 0.255 0.915 -0.581 RESID 122 (R): 0.526 -0.313 -1.101 0.713 0.496 -0.131 RESID 123 (D): -1.085 -0.045 0.373 0.055 0.099 0.589 RESID 124 (Y): -4.398 0.155 -0.001 0.488 0.897 -0.157 RESID 125 (F): -3.816 0.119 -0.073 1.820 0.022 -0.227 RESID 126 (E): 1.381 0.418 0.581 0.490 -0.681 0.840 RESID 127 (Q): -1.008 0.095 -1.089 -0.371 0.546 -0.472 RESID 128 (Y): 0.056 -0.068 -0.707 -0.504 -0.273 0.089 RESID 129 (G): 4.220 ----- -1.603 -0.347 ----- -0.076 RESID 130 (K): -3.026 -0.061 1.659 0.696 -0.318 -0.451 RESID 131 (I): 1.876 -0.269 -0.076 1.214 0.585 0.471 RESID 132 (E): 1.660 -0.032 0.126 -0.084 0.685 0.431 RESID 133 (V): -2.354 0.038 -0.725 0.429 -0.026 -0.224 RESID 134 (I): 1.573 0.097 -0.899 0.574 0.433 -0.258 RESID 135 (E): -0.713 -0.026 -0.046 -0.975 2.829 0.297 RESID 136 (I): 1.080 -0.369 0.983 1.276 -0.020 0.421 RESID 137 (M): -2.030 -0.098 1.337 2.162 -2.818 -0.887 RESID 138 (T): 3.035 0.255 -0.145 0.295 1.395 0.282 RESID 139 (D): 0.523 0.356 ----- -1.694 -0.509 0.145 RESID 140 (R): ----- -0.210 0.505 ----- -0.358 ----- RESID 141 (G): 1.382 ----- -0.668 0.774 ----- 0.423 RESID 142 (S): -2.293 -0.008 1.020 0.230 1.112 -0.736 RESID 143 (G): 4.498 ----- 0.212 0.334 ----- 0.768 RESID 144 (K): 0.128 -0.027 0.700 1.660 0.469 -0.043 RESID 145 (K): -1.404 0.052 1.765 0.599 0.916 0.215 RESID 146 (R): -2.125 -0.201 ----- 1.356 -1.908 0.317 RESID 147 (G): 2.431 ----- 0.317 -0.957 ----- -0.441 RESID 148 (F): -2.068 -0.036 -0.343 -1.016 1.259 -0.051 RESID 149 (A): 1.201 0.150 -0.297 -1.220 2.472 -0.080 RESID 150 (F): -1.749 0.444 1.840 -1.161 -1.331 -0.444 RESID 151 (V): 1.607 -0.202 0.203 0.939 -1.360 0.083 RESID 152 (T): -1.395 0.140 0.253 -0.901 0.009 -0.140 RESID 153 (F): 1.507 0.122 -0.406 0.085 -0.031 0.285 RESID 154 (D): -2.112 -0.257 0.157 -0.359 -0.043 -0.755 RESID 155 (D): -0.537 0.001 0.858 -0.015 0.267 0.709 RESID 156 (H): 1.671 -0.173 1.056 1.438 -0.295 0.133 RESID 157 (D): 2.120 -0.176 -0.317 -0.418 0.489 0.025 RESID 158 (S): -0.058 -0.295 -0.969 0.538 0.103 -0.620 RESID 159 (V): -3.864 -0.378 -0.062 0.845 0.116 -0.798 RESID 160 (D): -0.694 -0.039 -0.008 0.360 -0.447 -0.571 RESID 161 (K): -1.972 0.003 -0.055 -0.525 0.741 -0.198 RESID 162 (I): 3.096 -0.326 1.381 1.054 1.101 0.446 RESID 163 (V): -7.079 0.067 -0.001 -0.460 -0.539 0.211 RESID 164 (I): 0.063 0.211 -0.080 -0.302 0.146 -0.168 RESID 165 (Q): 4.113 -0.070 -0.728 -0.111 -0.062 -0.207 RESID 166 (K): 2.251 -0.197 0.334 2.824 -0.587 -0.526 RESID 167 (Y): -1.879 0.024 0.058 -0.379 -0.961 0.079 RESID 168 (H): 0.077 -0.527 -0.327 0.113 0.921 -0.352 RESID 169 (T): 1.156 0.076 -0.533 -0.896 -0.060 0.193 RESID 170 (V): -1.126 -0.128 0.150 0.165 0.310 -0.456 RESID 171 (N): 0.687 -0.211 -1.097 -0.287 0.010 0.441 RESID 172 (G): -2.491 ----- -0.409 -0.429 ----- -0.219 RESID 173 (H): 0.121 0.098 ----- -0.789 -0.886 -0.054 RESID 174 (N): -3.519 -0.007 0.573 -0.404 0.166 0.499 RESID 175 (C): 3.382 0.179 -0.049 2.085 -0.423 0.044 RESID 176 (E): 1.469 -0.147 0.053 -0.613 0.469 -0.973 RESID 177 (V): -3.424 0.143 1.272 -0.787 -0.581 -0.204 RESID 178 (R): -1.623 0.004 1.002 -0.179 0.887 0.016 RESID 179 (K): -0.020 -0.108 -0.086 2.510 1.884 0.502 RESID 180 (A): -2.312 -0.063 -0.781 0.390 -0.807 -0.123 RESID 181 (L): -1.992 -0.048 ----- 0.727 -0.069 -0.317 RESID 182 (S): ----- -0.017 ----- 0.701 0.512 ----- RESID 183 (K): ----- 0.138 -1.268 -1.845 0.293 ----- RESID 184 (Q): 2.111 -0.004 -1.620 -2.467 1.206 -0.256 RESID 185 (E): 1.569 0.012 -1.929 -1.917 1.530 -0.468 RESID 186 (M): 1.936 0.119 -2.180 -2.771 0.082 0.062 RESID 187 (A): 3.508 0.069 0.442 -0.042 0.611 0.065 RESID 188 (S): 2.055 0.296 1.467 -0.665 3.023 0.523 RESID 189 (A): 2.751 -0.348 ----- 2.048 -1.486 0.170 DATA CS_STAT_INFO N RMS: 2.671 ppm Count: 169 Average Difference: 0.206 +/- 2.671 ppm DATA CS_STAT_INFO HA RMS: 0.249 ppm Count: 195 Average Difference: 0.046 +/- 0.245 ppm DATA CS_STAT_INFO C RMS: 0.998 ppm Count: 165 Average Difference: -0.040 +/- 1.000 ppm DATA CS_STAT_INFO CA RMS: 1.010 ppm Count: 180 Average Difference: -0.139 +/- 1.003 ppm DATA CS_STAT_INFO CB RMS: 1.021 ppm Count: 165 Average Difference: -0.048 +/- 1.023 ppm DATA CS_STAT_INFO HN RMS: 0.496 ppm Count: 170 Average Difference: -0.002 +/- 0.497 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 5 (E): N 122.509 122.509 123.844 -1.335 RESID 5 (E): HA 4.345 4.345 4.474 -0.129 RESID 5 (E): C 176.240 176.240 175.441 0.799 RESID 5 (E): CA 56.190 56.190 56.023 0.167 RESID 5 (E): CB 30.611 30.611 28.952 1.659 RESID 5 (E): H 8.321 8.321 8.311 0.010 RESID 6 (S): N 118.728 118.728 120.689 -1.961 RESID 6 (S): HA 4.342 4.342 4.756 -0.414 RESID 6 (S): CA 56.305 56.305 56.124 0.181 RESID 6 (S): CB 63.241 63.241 63.267 -0.026 RESID 6 (S): H 8.349 8.349 8.105 0.244 RESID 7 (P): HA 4.427 4.427 4.683 -0.256 RESID 7 (P): C 177.027 177.027 175.740 1.287 RESID 7 (P): CA 63.271 63.271 62.417 0.854 RESID 7 (P): CB 32.111 32.111 33.882 -1.771 RESID 8 (K): N 121.819 121.819 117.148 4.671 RESID 8 (K): HA 4.290 4.290 4.451 -0.161 RESID 8 (K): C 177.015 177.015 176.216 0.799 RESID 8 (K): CA 56.455 56.455 55.993 0.462 RESID 8 (K): CB 33.341 33.341 32.638 0.703 RESID 8 (K): H 8.445 8.445 8.422 0.023 RESID 9 (E): N 121.243 121.243 122.142 -0.899 RESID 9 (E): HA 4.606 4.606 4.517 0.089 RESID 9 (E): CA 54.480 54.480 54.191 0.289 RESID 9 (E): CB 29.572 29.572 29.295 0.277 RESID 9 (E): H 8.313 8.313 7.952 0.361 RESID 10 (P): HA 4.335 4.335 4.357 -0.022 RESID 10 (P): C 177.491 177.491 177.993 -0.502 RESID 10 (P): CA 63.587 63.587 62.360 1.227 RESID 10 (P): CB 32.374 32.374 32.593 -0.219 RESID 11 (E): N 123.071 123.071 122.021 1.050 RESID 11 (E): HA 3.686 3.686 3.928 -0.242 RESID 11 (E): C 177.984 177.984 177.964 0.020 RESID 11 (E): CA 59.651 59.651 59.994 -0.343 RESID 11 (E): CB 29.819 29.819 28.616 1.203 RESID 11 (E): H 8.692 8.692 8.895 -0.203 RESID 12 (Q): N 116.079 116.079 116.089 -0.010 RESID 12 (Q): HA 3.979 3.979 4.150 -0.171 RESID 12 (Q): C 177.579 177.579 176.992 0.587 RESID 12 (Q): CA 58.526 58.526 58.320 0.206 RESID 12 (Q): CB 28.112 28.112 28.232 -0.120 RESID 12 (Q): H 8.647 8.647 8.381 0.266 RESID 13 (L): N 116.530 116.530 116.994 -0.464 RESID 13 (L): HA 4.264 4.264 4.458 -0.194 RESID 13 (L): C 177.080 177.080 177.788 -0.708 RESID 13 (L): CA 55.945 55.945 55.386 0.559 RESID 13 (L): CB 42.317 42.317 42.405 -0.088 RESID 13 (L): H 7.471 7.471 7.602 -0.131 RESID 14 (R): N 116.981 116.981 114.733 2.248 RESID 14 (R): HA 4.417 4.417 4.539 -0.122 RESID 14 (R): C 172.996 172.996 175.696 -2.700 RESID 14 (R): CA 56.067 56.067 55.595 0.472 RESID 14 (R): CB 29.944 29.944 31.286 -1.342 RESID 14 (R): H 7.576 7.576 7.537 0.039 RESID 15 (K): N 119.990 119.990 122.197 -2.207 RESID 15 (K): HA 5.198 5.198 5.219 -0.021 RESID 15 (K): CA 55.301 55.301 55.382 -0.081 RESID 15 (K): CB 35.888 35.888 35.379 0.509 RESID 15 (K): H 6.946 6.946 8.069 -1.123 RESID 16 (L): N 126.081 126.081 123.525 2.556 RESID 16 (L): HA 5.016 5.016 5.219 -0.203 RESID 16 (L): C 176.309 176.309 175.624 0.685 RESID 16 (L): CA 53.334 53.334 53.097 0.237 RESID 16 (L): CB 45.062 45.062 45.733 -0.671 RESID 16 (L): H 9.605 9.605 8.986 0.619 RESID 17 (F): N 123.569 123.569 125.009 -1.440 RESID 17 (F): HA 4.585 4.585 5.137 -0.552 RESID 17 (F): C 174.362 174.362 174.115 0.247 RESID 17 (F): CA 57.153 57.153 55.928 1.225 RESID 17 (F): CB 40.603 40.603 40.696 -0.093 RESID 17 (F): H 9.023 9.023 9.397 -0.374 RESID 18 (I): N 126.932 126.932 128.556 -1.624 RESID 18 (I): HA 4.029 4.029 4.268 -0.239 RESID 18 (I): C 173.832 173.832 174.903 -1.071 RESID 18 (I): CA 59.156 59.156 58.155 1.001 RESID 18 (I): CB 36.909 36.909 36.603 0.306 RESID 18 (I): H 8.486 8.486 8.580 -0.094 RESID 19 (G): N 112.953 112.953 112.605 0.348 RESID 19 (G): C 174.426 174.426 173.743 0.683 RESID 19 (G): CA 43.611 43.611 43.060 0.551 RESID 19 (G): H 7.948 7.948 8.665 -0.717 RESID 20 (G): N 107.584 107.584 109.871 -2.287 RESID 20 (G): C 175.563 175.563 174.434 1.129 RESID 20 (G): CA 46.530 46.530 45.088 1.442 RESID 20 (G): H 8.542 8.542 8.074 0.468 RESID 21 (L): N 115.232 115.232 119.018 -3.786 RESID 21 (L): HA 4.025 4.025 4.139 -0.114 RESID 21 (L): C 179.121 179.121 175.588 3.533 RESID 21 (L): CA 54.192 54.192 54.699 -0.507 RESID 21 (L): CB 42.892 42.892 42.722 0.170 RESID 21 (L): H 7.472 7.472 8.052 -0.580 RESID 22 (S): N 114.737 114.737 113.636 1.101 RESID 22 (S): HA 4.125 4.125 4.381 -0.256 RESID 22 (S): C 177.842 177.842 176.390 1.452 RESID 22 (S): CA 57.635 57.635 56.759 0.876 RESID 22 (S): CB 63.106 63.106 64.645 -1.539 RESID 22 (S): H 9.136 9.136 7.817 1.319 RESID 23 (F): N 128.194 128.194 120.626 7.568 RESID 23 (F): HA 4.307 4.307 4.786 -0.479 RESID 23 (F): C 175.626 175.626 176.249 -0.623 RESID 23 (F): CA 60.205 60.205 59.419 0.786 RESID 23 (F): CB 37.570 37.570 38.973 -1.403 RESID 23 (F): H 9.034 9.034 8.875 0.159 RESID 24 (E): N 116.093 116.093 116.286 -0.193 RESID 24 (E): HA 4.255 4.255 4.631 -0.376 RESID 24 (E): C 177.429 177.429 175.531 1.898 RESID 24 (E): CA 56.522 56.522 55.260 1.262 RESID 24 (E): CB 29.980 29.980 30.631 -0.652 RESID 24 (E): H 8.295 8.295 7.536 0.759 RESID 25 (T): N 118.836 118.836 118.239 0.597 RESID 25 (T): HA 4.091 4.091 4.573 -0.482 RESID 25 (T): C 174.238 174.238 174.591 -0.353 RESID 25 (T): CA 64.862 64.862 64.224 0.638 RESID 25 (T): CB 68.584 68.584 69.507 -0.923 RESID 25 (T): H 7.280 7.280 7.363 -0.083 RESID 26 (T): N 119.434 119.434 118.353 1.081 RESID 26 (T): HA 4.484 4.484 4.662 -0.178 RESID 26 (T): C 174.563 174.563 175.303 -0.740 RESID 26 (T): CA 59.361 59.361 59.724 -0.363 RESID 26 (T): CB 72.727 72.727 71.757 0.970 RESID 26 (T): H 8.447 8.447 7.996 0.451 RESID 27 (D): N 120.342 120.342 120.083 0.259 RESID 27 (D): HA 3.920 3.920 4.352 -0.432 RESID 27 (D): C 178.347 178.347 177.843 0.504 RESID 27 (D): CA 58.148 58.148 56.796 1.352 RESID 27 (D): CB 39.954 39.954 40.566 -0.612 RESID 27 (D): H 8.794 8.794 8.795 -0.001 RESID 28 (E): N 116.494 116.494 118.438 -1.944 RESID 28 (E): HA 3.993 3.993 4.205 -0.212 RESID 28 (E): C 178.987 178.987 178.535 0.452 RESID 28 (E): CA 60.281 60.281 58.851 1.430 RESID 28 (E): CB 29.193 29.193 29.194 -0.001 RESID 28 (E): H 8.444 8.444 8.927 -0.483 RESID 29 (S): N 120.532 120.532 116.476 4.056 RESID 29 (S): HA 4.333 4.333 4.334 -0.001 RESID 29 (S): C 178.125 178.125 176.637 1.488 RESID 29 (S): CA 61.720 61.720 60.896 0.824 RESID 29 (S): H 8.384 8.384 7.644 0.740 RESID 30 (L): N 126.754 126.754 124.331 2.423 RESID 30 (L): HA 4.080 4.080 4.170 -0.090 RESID 30 (L): C 178.341 178.341 177.995 0.346 RESID 30 (L): CA 58.073 58.073 57.971 0.102 RESID 30 (L): CB 42.524 42.524 41.764 0.760 RESID 30 (L): H 8.487 8.487 7.974 0.513 RESID 31 (R): N 121.192 121.192 118.717 2.475 RESID 31 (R): HA 3.863 3.863 3.881 -0.018 RESID 31 (R): C 177.765 177.765 178.228 -0.463 RESID 31 (R): CA 59.706 59.706 60.200 -0.494 RESID 31 (R): CB 30.648 30.648 30.009 0.639 RESID 31 (R): H 7.980 7.980 8.129 -0.149 RESID 32 (S): N 112.868 112.868 113.157 -0.289 RESID 32 (S): HA 4.104 4.104 4.391 -0.287 RESID 32 (S): C 176.416 176.416 176.095 0.321 RESID 32 (S): CA 61.437 61.437 61.247 0.190 RESID 32 (S): CB 62.933 62.933 62.994 -0.061 RESID 32 (S): H 8.295 8.295 7.981 0.314 RESID 33 (H): N 115.910 115.910 120.922 -5.012 RESID 33 (H): HA 4.346 4.346 4.356 -0.010 RESID 33 (H): C 177.510 177.510 177.667 -0.157 RESID 33 (H): CA 60.373 60.373 59.674 0.699 RESID 33 (H): CB 30.776 30.776 30.023 0.753 RESID 33 (H): H 7.406 7.406 7.830 -0.424 RESID 34 (F): N 113.562 113.562 118.666 -5.104 RESID 34 (F): HA 4.526 4.526 4.821 -0.295 RESID 34 (F): C 179.061 179.061 178.203 0.858 RESID 34 (F): CA 64.104 64.104 61.537 2.567 RESID 34 (F): CB 38.379 38.379 39.001 -0.622 RESID 34 (F): H 8.227 8.227 8.192 0.035 RESID 35 (E): N 124.490 124.490 120.186 4.304 RESID 35 (E): HA 4.962 4.962 4.330 0.632 RESID 35 (E): C 176.476 176.476 177.743 -1.267 RESID 35 (E): CA 57.950 57.950 58.882 -0.932 RESID 35 (E): CB 28.690 28.690 29.126 -0.436 RESID 35 (E): H 9.219 9.219 8.390 0.829 RESID 36 (Q): N 116.596 116.596 116.736 -0.140 RESID 36 (Q): HA 3.706 3.706 3.965 -0.259 RESID 36 (Q): C 176.486 176.486 177.434 -0.948 RESID 36 (Q): CA 58.206 58.206 57.604 0.602 RESID 36 (Q): CB 27.731 27.731 28.240 -0.509 RESID 36 (Q): H 7.011 7.011 7.544 -0.533 RESID 37 (W): N 114.690 114.690 117.468 -2.778 RESID 37 (W): HA 4.481 4.481 4.875 -0.394 RESID 37 (W): C 173.662 173.662 176.483 -2.821 RESID 37 (W): CA 61.557 61.557 58.491 3.066 RESID 37 (W): CB 29.074 29.074 31.359 -2.285 RESID 37 (W): H 7.017 7.017 7.813 -0.796 RESID 38 (G): N 105.060 105.060 104.477 0.583 RESID 38 (G): C 171.596 171.596 172.347 -0.751 RESID 38 (G): CA 45.545 45.545 45.590 -0.045 RESID 38 (G): H 7.294 7.294 7.748 -0.454 RESID 39 (T): N 117.179 117.179 119.468 -2.289 RESID 39 (T): HA 4.231 4.231 4.279 -0.048 RESID 39 (T): C 173.760 173.760 174.187 -0.427 RESID 39 (T): CA 62.904 62.904 64.124 -1.220 RESID 39 (T): CB 69.813 69.813 69.264 0.549 RESID 39 (T): H 8.770 8.770 8.877 -0.107 RESID 40 (L): N 126.702 126.702 128.331 -1.629 RESID 40 (L): HA 4.943 4.943 4.574 0.369 RESID 40 (L): C 178.358 178.358 176.952 1.406 RESID 40 (L): CA 52.969 52.969 54.336 -1.367 RESID 40 (L): CB 41.893 41.893 42.555 -0.662 RESID 40 (L): H 8.831 8.831 8.687 0.144 RESID 41 (T): N 117.175 117.175 116.295 0.880 RESID 41 (T): HA 4.197 4.197 4.438 -0.241 RESID 41 (T): C 175.050 175.050 174.400 0.650 RESID 41 (T): CA 62.668 62.668 61.976 0.692 RESID 41 (T): CB 67.618 67.618 70.274 -2.656 RESID 41 (T): H 8.926 8.926 9.051 -0.125 RESID 42 (D): N 118.764 118.764 119.779 -1.015 RESID 42 (D): HA 4.620 4.620 4.872 -0.252 RESID 42 (D): C 174.637 174.637 173.424 1.213 RESID 42 (D): CA 54.235 54.235 53.731 0.504 RESID 42 (D): CB 44.253 44.253 43.952 0.301 RESID 42 (D): H 7.513 7.513 7.848 -0.335 RESID 43 (C): N 123.632 123.632 121.337 2.295 RESID 43 (C): HA 4.842 4.842 5.283 -0.441 RESID 43 (C): C 171.885 171.885 172.349 -0.464 RESID 43 (C): CA 59.376 59.376 58.136 1.240 RESID 43 (C): CB 26.377 26.377 29.864 -3.487 RESID 43 (C): H 8.436 8.436 8.608 -0.172 RESID 44 (V): N 126.787 126.787 126.182 0.605 RESID 44 (V): HA 4.576 4.576 4.459 0.117 RESID 44 (V): C 173.371 173.371 173.399 -0.028 RESID 44 (V): CA 60.151 60.151 60.943 -0.792 RESID 44 (V): CB 36.424 36.424 36.335 0.089 RESID 44 (V): H 8.737 8.737 9.119 -0.382 RESID 45 (V): N 125.522 125.522 128.730 -3.208 RESID 45 (V): HA 3.711 3.711 3.979 -0.268 RESID 45 (V): C 176.674 176.674 175.355 1.319 RESID 45 (V): CA 62.509 62.509 62.160 0.349 RESID 45 (V): CB 33.175 33.175 32.514 0.661 RESID 45 (V): H 8.269 8.269 8.476 -0.207 RESID 46 (M): N 126.833 126.833 127.697 -0.864 RESID 46 (M): HA 4.441 4.441 4.300 0.141 RESID 46 (M): C 175.413 175.413 174.916 0.497 RESID 46 (M): CA 54.852 54.852 54.383 0.469 RESID 46 (M): CB 30.454 30.454 29.744 0.710 RESID 46 (M): H 8.445 8.445 8.371 0.074 RESID 47 (R): N 120.697 120.697 123.526 -2.829 RESID 47 (R): HA 4.838 4.838 4.771 0.067 RESID 47 (R): CA 54.308 54.308 54.857 -0.549 RESID 47 (R): CB 34.048 34.048 32.124 1.924 RESID 47 (R): H 8.308 8.308 7.923 0.385 RESID 48 (D): N 125.146 125.146 123.282 1.864 RESID 48 (D): HA 4.686 4.686 4.820 -0.134 RESID 48 (D): C 176.046 176.046 176.148 -0.102 RESID 48 (D): CA 52.106 52.106 52.246 -0.140 RESID 48 (D): CB 42.878 42.878 41.870 1.008 RESID 48 (D): H 8.577 8.577 8.593 -0.016 RESID 49 (P): HA 4.310 4.310 4.358 -0.048 RESID 49 (P): C 177.166 177.166 176.414 0.752 RESID 49 (P): CA 64.584 64.584 64.938 -0.354 RESID 49 (P): CB 32.136 32.136 31.445 0.691 RESID 50 (N): N 115.474 115.474 116.273 -0.799 RESID 50 (N): HA 4.723 4.723 4.685 0.038 RESID 50 (N): C 176.642 176.642 176.151 0.491 RESID 50 (N): CA 55.444 55.444 55.245 0.199 RESID 50 (N): CB 39.455 39.455 38.646 0.809 RESID 50 (N): H 8.560 8.560 8.367 0.193 RESID 51 (T): N 108.788 108.788 113.740 -4.952 RESID 51 (T): HA 4.264 4.264 4.509 -0.245 RESID 51 (T): C 176.018 176.018 173.823 2.195 RESID 51 (T): CA 62.063 62.063 62.463 -0.400 RESID 51 (T): CB 70.768 70.768 70.104 0.664 RESID 51 (T): H 8.277 8.277 8.456 -0.179 RESID 52 (K): N 114.615 114.615 117.321 -2.706 RESID 52 (K): HA 3.917 3.917 4.151 -0.234 RESID 52 (K): C 175.376 175.376 175.362 0.014 RESID 52 (K): CA 57.902 57.902 56.926 0.976 RESID 52 (K): CB 29.293 29.293 30.191 -0.898 RESID 52 (K): H 8.091 8.091 8.018 0.073 RESID 53 (R): N 120.395 120.395 116.641 3.754 RESID 53 (R): HA 4.169 4.169 4.610 -0.441 RESID 53 (R): C 176.619 176.619 176.179 0.440 RESID 53 (R): CA 56.233 56.233 53.192 3.041 RESID 53 (R): CB 31.045 31.045 32.152 -1.107 RESID 53 (R): H 7.847 7.847 7.759 0.088 RESID 54 (S): N 116.987 116.987 117.605 -0.618 RESID 54 (S): HA 4.186 4.186 4.488 -0.302 RESID 54 (S): C 175.755 175.755 175.270 0.485 RESID 54 (S): CA 58.559 58.559 59.324 -0.765 RESID 54 (S): CB 63.922 63.922 63.399 0.523 RESID 54 (S): H 8.810 8.810 8.346 0.464 RESID 55 (R): N 123.427 123.427 125.616 -2.189 RESID 55 (R): HA 4.403 4.403 4.398 0.005 RESID 55 (R): C 177.962 177.962 176.690 1.272 RESID 55 (R): CA 56.096 56.096 56.031 0.065 RESID 55 (R): CB 31.294 31.294 30.110 1.184 RESID 55 (R): H 8.976 8.976 8.694 0.282 RESID 56 (G): N 107.308 107.308 106.360 0.948 RESID 56 (G): C 171.856 171.856 173.644 -1.788 RESID 56 (G): CA 45.669 45.669 45.079 0.590 RESID 56 (G): H 9.375 9.375 8.432 0.943 RESID 57 (F): N 112.537 112.537 114.808 -2.271 RESID 57 (F): HA 5.201 5.201 5.397 -0.196 RESID 57 (F): C 172.646 172.646 173.041 -0.395 RESID 57 (F): CA 54.918 54.918 55.270 -0.352 RESID 57 (F): CB 41.743 41.743 40.918 0.825 RESID 57 (F): H 7.044 7.044 7.116 -0.072 RESID 58 (G): N 106.816 106.816 106.665 0.151 RESID 58 (G): C 169.931 169.931 171.190 -1.259 RESID 58 (G): CA 45.304 45.304 44.626 0.678 RESID 58 (G): H 8.345 8.345 8.352 -0.007 RESID 59 (F): N 115.179 115.179 115.490 -0.311 RESID 59 (F): HA 5.645 5.645 5.607 0.038 RESID 59 (F): C 174.929 174.929 174.313 0.616 RESID 59 (F): CA 56.541 56.541 56.213 0.328 RESID 59 (F): CB 43.984 43.984 43.753 0.231 RESID 59 (F): H 8.903 8.903 8.771 0.132 RESID 60 (V): N 115.310 115.310 116.394 -1.084 RESID 60 (V): HA 4.540 4.540 4.768 -0.228 RESID 60 (V): C 173.246 173.246 175.009 -1.763 RESID 60 (V): CA 59.421 59.421 60.134 -0.713 RESID 60 (V): CB 34.678 34.678 33.690 0.988 RESID 60 (V): H 8.569 8.569 8.889 -0.320 RESID 61 (T): N 120.158 120.158 123.456 -3.298 RESID 61 (T): HA 5.068 5.068 4.883 0.185 RESID 61 (T): C 173.985 173.985 173.889 0.096 RESID 61 (T): CA 61.033 61.033 61.697 -0.664 RESID 61 (T): CB 70.114 70.114 69.452 0.662 RESID 61 (T): H 8.180 8.180 8.933 -0.753 RESID 62 (Y): N 125.280 125.280 127.396 -2.116 RESID 62 (Y): HA 5.357 5.357 4.806 0.551 RESID 62 (Y): C 176.696 176.696 175.909 0.787 RESID 62 (Y): CA 58.297 58.297 58.739 -0.442 RESID 62 (Y): CB 42.217 42.217 40.055 2.162 RESID 62 (Y): H 8.407 8.407 9.041 -0.634 RESID 63 (A): N 121.648 121.648 123.798 -2.150 RESID 63 (A): HA 4.052 4.052 4.342 -0.290 RESID 63 (A): C 178.252 178.252 177.285 0.967 RESID 63 (A): CA 55.269 55.269 54.314 0.955 RESID 63 (A): CB 19.068 19.068 19.745 -0.677 RESID 63 (A): H 8.749 8.749 9.042 -0.293 RESID 64 (T): N 105.238 105.238 112.318 -7.080 RESID 64 (T): HA 4.902 4.902 4.759 0.143 RESID 64 (T): C 174.667 174.667 174.854 -0.187 RESID 64 (T): CA 59.184 59.184 61.120 -1.937 RESID 64 (T): CB 73.193 73.193 71.999 1.194 RESID 64 (T): H 7.992 7.992 7.888 0.104 RESID 65 (V): N 120.939 120.939 124.302 -3.363 RESID 65 (V): HA 3.670 3.670 3.787 -0.117 RESID 65 (V): C 177.446 177.446 176.933 0.513 RESID 65 (V): CA 65.535 65.535 65.295 0.240 RESID 65 (V): CB 31.538 31.538 32.064 -0.526 RESID 65 (V): H 8.968 8.968 8.423 0.545 RESID 66 (E): N 120.818 120.818 119.559 1.259 RESID 66 (E): HA 4.045 4.045 3.909 0.136 RESID 66 (E): C 180.056 180.056 178.817 1.239 RESID 66 (E): CA 60.430 60.430 60.062 0.368 RESID 66 (E): CB 28.909 28.909 28.733 0.176 RESID 66 (E): H 8.686 8.686 8.843 -0.157 RESID 67 (E): N 120.729 120.729 117.733 2.996 RESID 67 (E): HA 3.853 3.853 3.987 -0.134 RESID 67 (E): C 177.040 177.040 178.147 -1.107 RESID 67 (E): CA 59.391 59.391 58.945 0.446 RESID 67 (E): CB 29.590 29.590 29.265 0.325 RESID 67 (E): H 7.487 7.487 8.312 -0.825 RESID 68 (V): N 118.408 118.408 119.217 -0.809 RESID 68 (V): HA 3.165 3.165 3.007 0.158 RESID 68 (V): C 178.293 178.293 177.652 0.641 RESID 68 (V): CA 66.391 66.391 66.042 0.349 RESID 68 (V): CB 31.092 31.092 31.149 -0.057 RESID 68 (V): H 6.882 6.882 7.096 -0.214 RESID 69 (D): N 119.356 119.356 120.037 -0.681 RESID 69 (D): HA 4.128 4.128 4.242 -0.114 RESID 69 (D): C 178.765 178.765 178.119 0.646 RESID 69 (D): CA 57.394 57.394 57.688 -0.293 RESID 69 (D): CB 39.879 39.879 40.727 -0.848 RESID 69 (D): H 8.109 8.109 7.563 0.546 RESID 70 (A): N 123.031 123.031 120.740 2.291 RESID 70 (A): HA 4.070 4.070 4.073 -0.003 RESID 70 (A): C 180.518 180.518 179.428 1.090 RESID 70 (A): CA 55.209 55.209 55.187 0.022 RESID 70 (A): CB 18.104 18.104 18.313 -0.209 RESID 70 (A): H 7.736 7.736 7.905 -0.169 RESID 71 (A): N 121.446 121.446 120.113 1.333 RESID 71 (A): HA 3.034 3.034 3.805 -0.771 RESID 71 (A): C 182.248 182.248 179.631 2.617 RESID 71 (A): CA 55.251 55.251 54.426 0.825 RESID 71 (A): CB 17.976 17.976 18.455 -0.479 RESID 71 (A): H 8.101 8.101 7.447 0.654 RESID 72 (M): N 118.027 118.027 118.259 -0.232 RESID 72 (M): HA 4.430 4.430 4.184 0.246 RESID 72 (M): C 179.409 179.409 178.995 0.414 RESID 72 (M): CA 56.379 56.379 58.356 -1.977 RESID 72 (M): CB 30.498 30.498 31.987 -1.489 RESID 72 (M): H 8.681 8.681 8.249 0.432 RESID 73 (N): N 119.415 119.415 118.538 0.877 RESID 73 (N): HA 4.627 4.627 4.534 0.093 RESID 73 (N): C 175.014 175.014 176.820 -1.806 RESID 73 (N): CA 54.323 54.323 55.618 -1.295 RESID 73 (N): CB 38.468 38.468 38.362 0.106 RESID 73 (N): H 8.096 8.096 8.629 -0.533 RESID 74 (A): N 122.253 122.253 121.187 1.066 RESID 74 (A): HA 4.299 4.299 4.208 0.091 RESID 74 (A): C 175.305 175.305 177.293 -1.988 RESID 74 (A): CA 51.273 51.273 51.900 -0.627 RESID 74 (A): CB 18.922 18.922 18.788 0.134 RESID 74 (A): H 6.966 6.966 7.342 -0.376 RESID 75 (R): N 116.833 116.833 120.147 -3.314 RESID 75 (R): HA 3.608 3.608 4.112 -0.504 RESID 75 (R): CA 55.086 55.086 55.283 -0.197 RESID 75 (R): CB 30.199 30.199 29.803 0.396 RESID 75 (R): H 6.749 6.749 7.153 -0.404 RESID 76 (P): HA 4.434 4.434 4.578 -0.144 RESID 76 (P): C 175.590 175.590 175.639 -0.049 RESID 76 (P): CA 61.614 61.614 62.548 -0.934 RESID 76 (P): CB 34.982 34.982 33.144 1.838 RESID 77 (H): N 122.039 122.039 117.156 4.883 RESID 77 (H): HA 4.559 4.559 4.897 -0.338 RESID 77 (H): C 173.137 173.137 173.672 -0.535 RESID 77 (H): CA 56.231 56.231 55.415 0.816 RESID 77 (H): CB 32.909 32.909 34.103 -1.194 RESID 77 (H): H 9.384 9.384 8.295 1.089 RESID 78 (K): N 125.607 125.607 123.008 2.599 RESID 78 (K): HA 4.939 4.939 5.263 -0.324 RESID 78 (K): C 174.858 174.858 174.932 -0.074 RESID 78 (K): CA 54.755 54.755 55.503 -0.748 RESID 78 (K): CB 33.475 33.475 34.883 -1.408 RESID 78 (K): H 8.485 8.485 8.583 -0.098 RESID 79 (V): N 124.596 124.596 126.171 -1.575 RESID 79 (V): HA 3.955 3.955 4.027 -0.072 RESID 79 (V): C 176.295 176.295 175.334 0.961 RESID 79 (V): CA 60.737 60.737 61.233 -0.496 RESID 79 (V): CB 33.249 33.249 33.467 -0.218 RESID 79 (V): H 8.581 8.581 8.449 0.132 RESID 80 (D): N 128.668 128.668 124.514 4.154 RESID 80 (D): HA 4.228 4.228 4.308 -0.080 RESID 80 (D): C 175.744 175.744 175.944 -0.200 RESID 80 (D): CA 55.882 55.882 55.241 0.641 RESID 80 (D): CB 39.692 39.692 40.305 -0.613 RESID 80 (D): H 9.553 9.553 9.289 0.264 RESID 81 (G): N 101.527 101.527 103.603 -2.076 RESID 81 (G): C 173.560 173.560 173.496 0.064 RESID 81 (G): CA 45.445 45.445 45.312 0.133 RESID 81 (G): H 8.488 8.488 8.569 -0.081 RESID 82 (R): N 120.493 120.493 119.973 0.520 RESID 82 (R): HA 4.640 4.640 4.631 0.009 RESID 82 (R): C 174.512 174.512 174.819 -0.307 RESID 82 (R): CA 53.161 53.161 54.190 -1.029 RESID 82 (R): CB 32.507 32.507 33.167 -0.660 RESID 82 (R): H 7.555 7.555 7.425 0.130 RESID 83 (V): N 124.855 124.855 127.440 -2.585 RESID 83 (V): HA 4.501 4.501 4.385 0.116 RESID 83 (V): C 176.701 176.701 175.432 1.269 RESID 83 (V): CA 63.290 63.290 62.801 0.489 RESID 83 (V): CB 30.867 30.867 31.597 -0.730 RESID 83 (V): H 8.633 8.633 8.611 0.022 RESID 84 (V): N 122.944 122.944 123.343 -0.399 RESID 84 (V): HA 4.667 4.667 4.782 -0.115 RESID 84 (V): C 174.969 174.969 174.496 0.473 RESID 84 (V): CA 59.499 59.499 59.035 0.464 RESID 84 (V): CB 32.761 32.761 35.098 -2.337 RESID 84 (V): H 8.391 8.391 8.538 -0.147 RESID 85 (E): N 120.907 120.907 123.018 -2.111 RESID 85 (E): HA 5.087 5.087 4.938 0.149 RESID 85 (E): CA 52.949 52.949 52.779 0.170 RESID 85 (E): CB 31.367 31.367 31.958 -0.591 RESID 85 (E): H 8.681 8.681 8.956 -0.275 RESID 86 (P): HA 5.383 5.383 4.755 0.628 RESID 86 (P): C 175.908 175.908 176.268 -0.360 RESID 86 (P): CA 61.444 61.444 62.767 -1.323 RESID 86 (P): CB 32.657 32.657 32.024 0.633 RESID 87 (K): N 121.252 121.252 122.788 -1.536 RESID 87 (K): HA 4.688 4.688 5.073 -0.385 RESID 87 (K): C 175.676 175.676 175.900 -0.224 RESID 87 (K): CA 55.101 55.101 54.068 1.034 RESID 87 (K): CB 36.608 36.608 37.209 -0.601 RESID 87 (K): H 9.397 9.397 8.954 0.443 RESID 88 (R): N 123.272 123.272 121.544 1.728 RESID 88 (R): HA 4.375 4.375 4.384 -0.009 RESID 88 (R): C 177.011 177.011 176.569 0.442 RESID 88 (R): CA 57.209 57.209 55.962 1.247 RESID 88 (R): CB 30.452 30.452 30.495 -0.043 RESID 88 (R): H 8.940 8.940 9.000 -0.060 RESID 89 (A): N 126.260 126.260 131.589 -5.329 RESID 89 (A): HA 4.259 4.259 4.505 -0.246 RESID 89 (A): C 177.452 177.452 176.722 0.730 RESID 89 (A): CA 53.712 53.712 52.247 1.465 RESID 89 (A): CB 18.824 18.824 18.488 0.336 RESID 89 (A): H 8.424 8.424 8.058 0.366 RESID 90 (V): N 115.835 115.835 123.996 -8.161 RESID 90 (V): HA 4.182 4.182 3.934 0.248 RESID 90 (V): C 175.397 175.397 176.295 -0.898 RESID 90 (V): CA 61.516 61.516 62.963 -1.447 RESID 90 (V): CB 33.448 33.448 33.482 -0.034 RESID 90 (V): H 7.892 7.892 7.784 0.108 RESID 91 (S): N 119.224 119.224 122.028 -2.804 RESID 91 (S): HA 4.420 4.420 4.356 0.064 RESID 91 (S): CA 57.888 57.888 59.217 -1.329 RESID 91 (S): CB 63.788 63.788 63.785 0.003 RESID 91 (S): H 8.327 8.327 8.688 -0.361 RESID 92 (R): HA 4.231 4.231 3.932 0.299 RESID 92 (R): C 176.651 176.651 178.465 -1.814 RESID 92 (R): CA 56.671 56.671 59.463 -2.792 RESID 92 (R): CB 30.776 30.776 29.810 0.966 RESID 92 (R): H 8.425 8.425 8.731 -0.306 RESID 93 (E): N 121.483 121.483 119.395 2.088 RESID 93 (E): HA 4.181 4.181 4.091 0.090 RESID 93 (E): C 176.605 176.605 178.350 -1.745 RESID 93 (E): CA 57.185 57.185 59.396 -2.211 RESID 93 (E): CB 30.015 30.015 29.336 0.679 RESID 93 (E): H 8.503 8.503 8.647 -0.144 RESID 94 (D): N 121.305 121.305 118.119 3.186 RESID 94 (D): HA 4.540 4.540 4.417 0.123 RESID 94 (D): C 176.744 176.744 179.027 -2.283 RESID 94 (D): CA 54.678 54.678 56.657 -1.979 RESID 94 (D): CB 41.183 41.183 40.263 0.920 RESID 94 (D): H 8.229 8.229 8.408 -0.179 RESID 95 (S): N 115.787 115.787 114.978 0.809 RESID 95 (S): HA 4.286 4.286 4.057 0.229 RESID 95 (S): C 174.602 174.602 175.436 -0.834 RESID 95 (S): CA 58.957 58.957 60.062 -1.105 RESID 95 (S): CB 64.524 64.524 62.961 1.563 RESID 95 (S): H 8.109 8.109 8.264 -0.155 RESID 96 (Q): N 120.796 120.796 119.437 1.359 RESID 96 (Q): HA 4.297 4.297 4.276 0.021 RESID 96 (Q): C 175.742 175.742 176.358 -0.616 RESID 96 (Q): CA 55.721 55.721 55.907 -0.186 RESID 96 (Q): CB 29.313 29.313 29.119 0.194 RESID 96 (Q): H 8.161 8.161 7.385 0.776 RESID 97 (R): N 122.462 122.462 120.639 1.823 RESID 97 (R): HA 4.552 4.552 4.468 0.084 RESID 97 (R): CA 54.096 54.096 53.370 0.726 RESID 97 (R): CB 30.115 30.115 29.494 0.621 RESID 97 (R): H 8.029 8.029 7.499 0.530 RESID 98 (P): HA 4.362 4.362 4.320 0.042 RESID 98 (P): C 177.715 177.715 177.146 0.569 RESID 98 (P): CA 63.592 63.592 63.560 0.032 RESID 98 (P): CB 31.955 31.955 31.583 0.372 RESID 99 (G): N 109.572 109.572 112.945 -3.373 RESID 99 (G): C 174.356 174.356 175.255 -0.899 RESID 99 (G): CA 45.395 45.395 45.125 0.270 RESID 99 (G): H 8.516 8.516 8.501 0.015 RESID 100 (A): N 123.418 123.418 121.843 1.575 RESID 100 (A): HA 4.141 4.141 3.879 0.262 RESID 100 (A): CA 53.160 53.160 53.787 -0.627 RESID 100 (A): CB 19.185 19.185 19.057 0.128 RESID 100 (A): H 8.015 8.015 7.451 0.564 RESID 101 (H): HA 4.502 4.502 4.530 -0.028 RESID 101 (H): C 175.102 175.102 174.276 0.826 RESID 101 (H): CA 56.309 56.309 54.193 2.116 RESID 101 (H): CB 30.450 30.450 28.536 1.914 RESID 102 (L): N 122.495 122.495 120.307 2.188 RESID 102 (L): HA 4.263 4.263 4.454 -0.191 RESID 102 (L): C 177.020 177.020 177.040 -0.020 RESID 102 (L): CA 54.934 54.934 54.388 0.546 RESID 102 (L): CB 42.414 42.414 43.252 -0.838 RESID 102 (L): H 7.774 7.774 7.094 0.680 RESID 103 (T): N 115.720 115.720 119.252 -3.532 RESID 103 (T): HA 4.220 4.220 3.966 0.254 RESID 103 (T): C 174.185 174.185 173.693 0.492 RESID 103 (T): CA 60.917 60.917 62.759 -1.842 RESID 103 (T): CB 69.340 69.340 68.190 1.150 RESID 103 (T): H 8.001 8.001 8.340 -0.339 RESID 104 (V): N 122.004 122.004 126.217 -4.213 RESID 104 (V): HA 4.330 4.330 4.293 0.037 RESID 104 (V): C 175.294 175.294 175.451 -0.157 RESID 104 (V): CA 61.877 61.877 60.949 0.928 RESID 104 (V): CB 34.220 34.220 32.928 1.292 RESID 104 (V): H 8.191 8.191 7.994 0.197 RESID 105 (K): N 121.406 121.406 125.464 -4.058 RESID 105 (K): HA 4.498 4.498 4.518 -0.020 RESID 105 (K): C 173.482 173.482 175.572 -2.090 RESID 105 (K): CA 56.433 56.433 56.021 0.412 RESID 105 (K): CB 33.245 33.245 32.945 0.300 RESID 105 (K): H 8.672 8.672 8.768 -0.096 RESID 106 (K): N 121.756 121.756 119.218 2.538 RESID 106 (K): HA 5.623 5.623 5.421 0.202 RESID 106 (K): C 175.153 175.153 175.505 -0.352 RESID 106 (K): CA 54.537 54.537 54.903 -0.366 RESID 106 (K): CB 37.407 37.407 36.120 1.287 RESID 106 (K): H 7.134 7.134 7.759 -0.625 RESID 107 (I): N 115.982 115.982 118.632 -2.650 RESID 107 (I): HA 5.110 5.110 5.254 -0.144 RESID 107 (I): C 174.525 174.525 174.130 0.395 RESID 107 (I): CA 59.009 59.009 59.116 -0.107 RESID 107 (I): CB 40.552 40.552 41.141 -0.589 RESID 107 (I): H 8.948 8.948 8.302 0.646 RESID 108 (F): N 124.182 124.182 125.275 -1.093 RESID 108 (F): HA 4.696 4.696 4.712 -0.016 RESID 108 (F): C 173.422 173.422 173.302 0.120 RESID 108 (F): CA 56.567 56.567 55.971 0.596 RESID 108 (F): CB 41.596 41.596 41.689 -0.093 RESID 108 (F): H 9.103 9.103 9.040 0.063 RESID 109 (V): N 126.956 126.956 128.090 -1.134 RESID 109 (V): HA 4.497 4.497 4.846 -0.349 RESID 109 (V): C 174.097 174.097 174.353 -0.256 RESID 109 (V): CA 60.493 60.493 60.335 0.158 RESID 109 (V): CB 33.266 33.266 32.602 0.663 RESID 109 (V): H 8.338 8.338 8.289 0.049 RESID 110 (G): N 113.617 113.617 113.486 0.131 RESID 110 (G): C 174.325 174.325 173.318 1.007 RESID 110 (G): CA 44.011 44.011 43.423 0.588 RESID 110 (G): H 9.173 9.173 8.569 0.604 RESID 111 (G): N 106.411 106.411 109.364 -2.953 RESID 111 (G): CA 46.359 46.359 45.073 1.286 RESID 111 (G): H 8.221 8.221 8.393 -0.172 RESID 116 (T): HA 4.322 4.322 4.725 -0.403 RESID 116 (T): C 173.380 173.380 173.562 -0.182 RESID 116 (T): CA 63.000 63.000 61.572 1.428 RESID 117 (E): N 130.298 130.298 124.305 5.993 RESID 117 (E): HA 4.632 4.632 4.699 -0.067 RESID 117 (E): C 177.632 177.632 176.468 1.164 RESID 117 (E): CA 53.853 53.853 54.459 -0.606 RESID 117 (E): CB 32.977 32.977 31.994 0.983 RESID 117 (E): H 11.190 11.190 9.033 2.157 RESID 118 (E): N 122.126 122.126 121.503 0.623 RESID 118 (E): HA 3.627 3.627 3.960 -0.333 RESID 118 (E): C 179.294 179.294 178.256 1.038 RESID 118 (E): CA 61.689 61.689 60.515 1.174 RESID 118 (E): CB 29.075 29.075 29.556 -0.481 RESID 118 (E): H 9.339 9.339 8.874 0.465 RESID 119 (H): N 113.514 113.514 116.544 -3.030 RESID 119 (H): HA 4.265 4.265 4.410 -0.145 RESID 119 (H): C 176.566 176.566 178.095 -1.529 RESID 119 (H): CA 58.917 58.917 58.926 -0.009 RESID 119 (H): CB 28.187 28.187 29.227 -1.040 RESID 119 (H): H 8.240 8.240 8.919 -0.679 RESID 120 (H): N 118.629 118.629 118.268 0.361 RESID 120 (H): HA 4.332 4.332 4.281 0.051 RESID 120 (H): C 179.713 179.713 177.514 2.199 RESID 120 (H): CA 60.310 60.310 59.357 0.953 RESID 120 (H): CB 32.233 32.233 29.896 2.337 RESID 120 (H): H 6.474 6.474 8.196 -1.722 RESID 121 (L): N 117.249 117.249 115.563 1.686 RESID 121 (L): HA 4.179 4.179 4.377 -0.198 RESID 121 (L): C 178.020 178.020 178.324 -0.304 RESID 121 (L): CA 57.924 57.924 57.685 0.239 RESID 121 (L): CB 42.577 42.577 41.212 1.365 RESID 121 (L): H 7.132 7.132 7.646 -0.514 RESID 122 (R): N 121.766 121.766 121.324 0.442 RESID 122 (R): HA 3.741 3.741 4.016 -0.275 RESID 122 (R): C 177.023 177.023 178.101 -1.078 RESID 122 (R): CA 60.508 60.508 59.723 0.785 RESID 122 (R): CB 30.256 30.256 29.619 0.637 RESID 122 (R): H 8.759 8.759 8.827 -0.068 RESID 123 (D): N 116.299 116.299 117.788 -1.489 RESID 123 (D): HA 4.294 4.294 4.431 -0.137 RESID 123 (D): C 178.057 178.057 178.201 -0.144 RESID 123 (D): CA 57.076 57.076 57.389 -0.313 RESID 123 (D): CB 40.572 40.572 40.798 -0.226 RESID 123 (D): H 8.423 8.423 8.097 0.326 RESID 124 (Y): N 115.172 115.172 120.122 -4.950 RESID 124 (Y): HA 4.338 4.338 4.174 0.164 RESID 124 (Y): C 177.688 177.688 177.873 -0.185 RESID 124 (Y): CA 61.660 61.660 61.402 0.258 RESID 124 (Y): CB 39.847 39.847 38.752 1.095 RESID 124 (Y): H 7.212 7.212 7.443 -0.231 RESID 125 (F): N 113.932 113.932 117.577 -3.645 RESID 125 (F): HA 4.515 4.515 4.380 0.135 RESID 125 (F): C 178.209 178.209 178.356 -0.147 RESID 125 (F): CA 63.404 63.404 61.169 2.235 RESID 125 (F): CB 38.614 38.614 38.413 0.201 RESID 125 (F): H 8.802 8.802 8.884 -0.082 RESID 126 (E): N 120.515 120.515 120.122 0.393 RESID 126 (E): HA 4.884 4.884 4.450 0.434 RESID 126 (E): C 177.936 177.936 178.816 -0.880 RESID 126 (E): CA 58.560 58.560 58.772 -0.212 RESID 126 (E): CB 28.516 28.516 29.207 -0.691 RESID 126 (E): H 8.869 8.869 8.245 0.624 RESID 127 (Q): N 115.855 115.855 117.247 -1.392 RESID 127 (Q): HA 4.055 4.055 3.993 0.062 RESID 127 (Q): C 176.656 176.656 177.522 -0.866 RESID 127 (Q): CA 57.566 57.566 57.987 -0.421 RESID 127 (Q): CB 29.047 29.047 28.693 0.354 RESID 127 (Q): H 7.105 7.105 7.716 -0.611 RESID 128 (Y): N 116.626 116.626 116.101 0.525 RESID 128 (Y): HA 4.328 4.328 4.451 -0.123 RESID 128 (Y): C 175.596 175.596 175.553 0.043 RESID 128 (Y): CA 59.492 59.492 59.067 0.425 RESID 128 (Y): CB 39.539 39.539 39.844 -0.305 RESID 128 (Y): H 7.950 7.950 7.956 -0.006 RESID 129 (G): N 107.386 107.386 103.846 3.540 RESID 129 (G): C 170.407 170.407 172.217 -1.810 RESID 129 (G): CA 44.819 44.819 44.955 -0.136 RESID 129 (G): H 7.492 7.492 7.464 0.028 RESID 130 (K): N 117.786 117.786 120.986 -3.200 RESID 130 (K): HA 4.315 4.315 4.425 -0.110 RESID 130 (K): C 177.097 177.097 175.545 1.552 RESID 130 (K): CA 56.938 56.938 56.304 0.634 RESID 130 (K): CB 33.199 33.199 33.504 -0.305 RESID 130 (K): H 8.135 8.135 8.589 -0.454 RESID 131 (I): N 127.829 127.829 126.433 1.396 RESID 131 (I): HA 3.681 3.681 3.992 -0.311 RESID 131 (I): C 175.841 175.841 175.979 -0.138 RESID 131 (I): CA 61.625 61.625 60.524 1.101 RESID 131 (I): CB 40.441 40.441 39.781 0.660 RESID 131 (I): H 8.917 8.917 8.553 0.364 RESID 132 (E): N 128.437 128.437 126.561 1.876 RESID 132 (E): HA 4.320 4.320 4.377 -0.057 RESID 132 (E): C 176.192 176.192 176.217 -0.025 RESID 132 (E): CA 57.816 57.816 57.702 0.114 RESID 132 (E): CB 31.670 31.670 31.027 0.643 RESID 132 (E): H 9.136 9.136 8.773 0.363 RESID 133 (V): N 115.096 115.096 117.328 -2.232 RESID 133 (V): HA 4.316 4.316 4.254 0.062 RESID 133 (V): C 172.860 172.860 173.546 -0.686 RESID 133 (V): CA 61.258 61.258 60.751 0.507 RESID 133 (V): CB 35.526 35.526 35.627 -0.101 RESID 133 (V): H 7.272 7.272 7.482 -0.210 RESID 134 (I): N 126.870 126.870 124.825 2.045 RESID 134 (I): HA 4.464 4.464 4.337 0.127 RESID 134 (I): C 174.004 174.004 174.688 -0.684 RESID 134 (I): CA 60.904 60.904 60.273 0.631 RESID 134 (I): CB 40.408 40.408 39.929 0.479 RESID 134 (I): H 8.566 8.566 8.797 -0.231 RESID 135 (E): N 128.037 128.037 128.766 -0.729 RESID 135 (E): HA 4.642 4.642 4.644 -0.002 RESID 135 (E): C 174.883 174.883 174.855 0.028 RESID 135 (E): CA 54.640 54.640 55.403 -0.763 RESID 135 (E): CB 33.259 33.259 30.606 2.653 RESID 135 (E): H 9.019 9.019 8.541 0.478 RESID 136 (I): N 126.668 126.668 125.496 1.172 RESID 136 (I): HA 3.898 3.898 4.236 -0.338 RESID 136 (I): C 176.157 176.157 175.134 1.023 RESID 136 (I): CA 61.336 61.336 59.998 1.338 RESID 136 (I): CB 37.397 37.397 37.619 -0.222 RESID 136 (I): H 8.967 8.967 8.532 0.435 RESID 137 (M): N 126.115 126.115 127.534 -1.419 RESID 137 (M): HA 4.679 4.679 4.806 -0.127 RESID 137 (M): C 176.723 176.723 175.325 1.398 RESID 137 (M): CA 55.163 55.163 53.142 2.021 RESID 137 (M): CB 30.841 30.841 33.032 -2.191 RESID 137 (M): H 7.656 7.656 8.483 -0.827 RESID 138 (T): N 116.735 116.735 112.726 4.009 RESID 138 (T): HA 4.746 4.746 4.608 0.138 RESID 138 (T): C 173.642 173.642 173.915 -0.273 RESID 138 (T): CA 60.385 60.385 59.903 0.482 RESID 138 (T): CB 72.028 72.028 70.694 1.335 RESID 138 (T): H 8.551 8.551 8.254 0.297 RESID 139 (D): N 123.899 123.899 120.600 3.299 RESID 139 (D): HA 4.677 4.677 4.685 -0.008 RESID 139 (D): CA 53.728 53.728 53.428 0.300 RESID 139 (D): CB 42.270 42.270 43.123 -0.853 RESID 139 (D): H 8.818 8.818 8.343 0.475 RESID 140 (R): HA 4.037 4.037 4.118 -0.081 RESID 140 (R): C 177.886 177.886 177.584 0.302 RESID 140 (R): CB 29.886 29.886 30.308 -0.422 RESID 141 (G): N 107.951 107.951 106.623 1.328 RESID 141 (G): C 174.861 174.861 175.906 -1.045 RESID 141 (G): CA 46.490 46.490 45.781 0.709 RESID 141 (G): H 8.635 8.635 8.197 0.438 RESID 142 (S): N 114.044 114.044 115.599 -1.555 RESID 142 (S): HA 4.533 4.533 4.490 0.043 RESID 142 (S): C 176.080 176.080 174.817 1.263 RESID 142 (S): CA 58.429 58.429 59.504 -1.075 RESID 142 (S): CB 65.439 65.439 64.606 0.833 RESID 142 (S): H 8.034 8.034 8.896 -0.862 RESID 143 (G): N 112.348 112.348 108.176 4.172 RESID 143 (G): C 173.949 173.949 173.789 0.160 RESID 143 (G): CA 45.703 45.703 45.481 0.222 RESID 143 (G): H 8.363 8.363 7.777 0.586 RESID 144 (K): N 119.966 119.966 119.452 0.514 RESID 144 (K): HA 4.273 4.273 4.336 -0.063 RESID 144 (K): C 176.969 176.969 176.555 0.414 RESID 144 (K): CA 56.145 56.145 54.193 1.952 RESID 144 (K): CB 33.378 33.378 33.115 0.263 RESID 144 (K): H 7.786 7.786 7.697 0.089 RESID 145 (K): N 123.668 123.668 122.264 1.404 RESID 145 (K): HA 4.187 4.187 4.245 -0.058 RESID 145 (K): C 177.498 177.498 175.614 1.884 RESID 145 (K): CA 57.392 57.392 56.718 0.674 RESID 145 (K): CB 32.577 32.577 31.271 1.306 RESID 145 (K): H 8.968 8.968 8.396 0.572 RESID 146 (R): N 119.700 119.700 120.772 -1.072 RESID 146 (R): HA 4.294 4.294 4.591 -0.297 RESID 146 (R): CA 56.365 56.365 54.713 1.652 RESID 146 (R): CB 30.786 30.786 33.419 -2.633 RESID 146 (R): H 8.095 8.095 7.840 0.255 RESID 147 (G): N 110.572 110.572 108.087 2.485 RESID 147 (G): C 173.384 173.384 173.016 0.368 RESID 147 (G): CA 45.440 45.440 46.471 -1.031 RESID 147 (G): H 8.401 8.401 8.838 -0.437 RESID 148 (F): N 114.199 114.199 116.098 -1.899 RESID 148 (F): HA 5.194 5.194 5.302 -0.108 RESID 148 (F): C 172.409 172.409 172.682 -0.273 RESID 148 (F): CA 55.282 55.282 56.156 -0.874 RESID 148 (F): CB 41.869 41.869 40.629 1.240 RESID 148 (F): H 7.255 7.255 7.330 -0.075 RESID 149 (A): N 121.427 121.427 120.263 1.164 RESID 149 (A): HA 4.966 4.966 4.749 0.217 RESID 149 (A): C 174.084 174.084 174.302 -0.218 RESID 149 (A): CA 49.755 49.755 50.988 -1.233 RESID 149 (A): CB 25.094 25.094 22.624 2.470 RESID 149 (A): H 8.786 8.786 8.762 0.024 RESID 150 (F): N 114.425 114.425 115.845 -1.420 RESID 150 (F): HA 5.874 5.874 5.604 0.270 RESID 150 (F): C 176.196 176.196 174.623 1.573 RESID 150 (F): CA 56.070 56.070 57.178 -1.108 RESID 150 (F): CB 43.251 43.251 44.426 -1.175 RESID 150 (F): H 8.689 8.689 9.049 -0.360 RESID 151 (V): N 122.489 122.489 120.466 2.023 RESID 151 (V): HA 4.375 4.375 4.527 -0.152 RESID 151 (V): C 173.932 173.932 173.759 0.173 RESID 151 (V): CA 61.454 61.454 60.952 0.502 RESID 151 (V): CB 33.869 33.869 36.048 -2.179 RESID 151 (V): H 8.559 8.559 8.487 0.072 RESID 152 (T): N 123.112 123.112 125.206 -2.094 RESID 152 (T): HA 4.995 4.995 4.887 0.108 RESID 152 (T): C 174.047 174.047 173.608 0.439 RESID 152 (T): CA 61.931 61.931 62.436 -0.505 RESID 152 (T): CB 69.689 69.689 69.645 0.044 RESID 152 (T): H 8.723 8.723 8.901 -0.178 RESID 153 (F): N 127.746 127.746 127.212 0.534 RESID 153 (F): HA 4.840 4.840 4.680 0.160 RESID 153 (F): C 174.720 174.720 175.805 -1.085 RESID 153 (F): CA 58.098 58.098 57.870 0.228 RESID 153 (F): CB 41.706 41.706 41.656 0.051 RESID 153 (F): H 9.368 9.368 9.310 0.058 RESID 154 (D): N 118.371 118.371 120.941 -2.570 RESID 154 (D): HA 4.486 4.486 4.695 -0.209 RESID 154 (D): C 175.668 175.668 175.149 0.519 RESID 154 (D): CA 56.114 56.114 56.574 -0.460 RESID 154 (D): CB 42.576 42.576 42.249 0.327 RESID 154 (D): H 8.196 8.196 9.064 -0.868 RESID 155 (D): N 117.144 117.144 114.185 2.959 RESID 155 (D): HA 4.909 4.909 4.866 0.043 RESID 155 (D): C 176.392 176.392 176.248 0.144 RESID 155 (D): CA 52.615 52.615 51.893 0.722 RESID 155 (D): CB 44.471 44.471 43.925 0.546 RESID 155 (D): H 8.323 8.323 7.818 0.505 RESID 156 (H): N 121.508 121.508 119.298 2.210 RESID 156 (H): HA 4.336 4.336 4.587 -0.251 RESID 156 (H): C 176.855 176.855 176.448 0.407 RESID 156 (H): CA 58.593 58.593 57.503 1.090 RESID 156 (H): CB 29.703 29.703 30.175 -0.472 RESID 156 (H): H 8.492 8.492 8.555 -0.063 RESID 157 (D): N 122.539 122.539 120.126 2.413 RESID 157 (D): HA 4.254 4.254 4.208 0.046 RESID 157 (D): C 178.233 178.233 178.048 0.185 RESID 157 (D): CA 57.047 57.047 57.317 -0.270 RESID 157 (D): CB 40.875 40.875 40.319 0.556 RESID 157 (D): H 8.345 8.345 7.887 0.458 RESID 158 (S): N 113.623 113.623 113.671 -0.048 RESID 158 (S): HA 3.899 3.899 4.030 -0.131 RESID 158 (S): C 174.750 174.750 175.836 -1.086 RESID 158 (S): CA 61.914 61.914 61.636 0.278 RESID 158 (S): CB 63.088 63.088 62.480 0.608 RESID 158 (S): H 7.424 7.424 8.298 -0.874 RESID 159 (V): N 118.448 118.448 122.385 -3.937 RESID 159 (V): HA 2.913 2.913 3.429 -0.516 RESID 159 (V): C 177.269 177.269 177.357 -0.088 RESID 159 (V): CA 66.512 66.512 65.967 0.545 RESID 159 (V): CB 31.395 31.395 31.323 0.072 RESID 159 (V): H 6.484 6.484 7.264 -0.780 RESID 160 (D): N 119.064 119.064 119.373 -0.309 RESID 160 (D): HA 4.275 4.275 4.383 -0.108 RESID 160 (D): C 178.284 178.284 178.803 -0.519 RESID 160 (D): CA 57.798 57.798 57.345 0.453 RESID 160 (D): CB 40.288 40.288 40.525 -0.237 RESID 160 (D): H 7.663 7.663 8.013 -0.350 RESID 161 (K): N 116.568 116.568 119.465 -2.897 RESID 161 (K): HA 4.030 4.030 4.064 -0.034 RESID 161 (K): C 178.205 178.205 178.443 -0.238 RESID 161 (K): CA 58.796 58.796 59.396 -0.600 RESID 161 (K): CB 33.298 33.298 32.600 0.698 RESID 161 (K): H 7.465 7.465 7.765 -0.300 RESID 162 (I): N 119.457 119.457 117.693 1.764 RESID 162 (I): HA 3.241 3.241 3.738 -0.497 RESID 162 (I): C 179.129 179.129 178.140 0.989 RESID 162 (I): CA 65.201 65.201 64.237 0.964 RESID 162 (I): CB 39.170 39.170 38.064 1.106 RESID 162 (I): H 7.367 7.367 6.990 0.377 RESID 163 (V): N 109.705 109.705 118.190 -8.485 RESID 163 (V): HA 4.093 4.093 3.998 0.095 RESID 163 (V): C 176.685 176.685 177.250 -0.565 RESID 163 (V): CA 64.137 64.137 64.394 -0.257 RESID 163 (V): CB 30.720 30.720 30.610 0.110 RESID 163 (V): H 7.814 7.814 8.072 -0.258 RESID 164 (I): N 118.885 118.885 119.940 -1.055 RESID 164 (I): HA 3.968 3.968 3.858 0.110 RESID 164 (I): C 176.006 176.006 176.549 -0.543 RESID 164 (I): CA 63.328 63.328 63.653 -0.325 RESID 164 (I): CB 38.136 38.136 38.112 0.024 RESID 164 (I): H 6.979 6.979 7.207 -0.228 RESID 165 (Q): N 120.509 120.509 118.176 2.333 RESID 165 (Q): HA 4.472 4.472 4.444 0.028 RESID 165 (Q): C 174.808 174.808 174.871 -0.063 RESID 165 (Q): CA 54.743 54.743 54.491 0.252 RESID 165 (Q): CB 30.183 30.183 28.608 1.575 RESID 165 (Q): H 7.490 7.490 7.881 -0.391 RESID 166 (K): N 122.953 122.953 123.537 -0.584 RESID 166 (K): HA 3.992 3.992 4.031 -0.039 RESID 166 (K): C 175.496 175.496 175.696 -0.200 RESID 166 (K): CA 59.718 59.718 59.290 0.428 RESID 166 (K): CB 33.115 33.115 32.966 0.149 RESID 166 (K): H 8.085 8.085 8.666 -0.581 RESID 167 (Y): N 114.210 114.210 114.267 -0.057 RESID 167 (Y): HA 5.457 5.457 5.299 0.158 RESID 167 (Y): C 175.593 175.593 175.940 -0.347 RESID 167 (Y): CA 56.417 56.417 57.160 -0.743 RESID 167 (Y): CB 40.057 40.057 40.920 -0.863 RESID 167 (Y): H 7.740 7.740 7.681 0.059 RESID 168 (H): N 122.617 122.617 121.912 0.705 RESID 168 (H): HA 4.526 4.526 5.065 -0.539 RESID 168 (H): C 174.213 174.213 174.219 -0.006 RESID 168 (H): CA 55.233 55.233 55.109 0.124 RESID 168 (H): CB 34.906 34.906 34.414 0.491 RESID 168 (H): H 9.035 9.035 9.324 -0.289 RESID 169 (T): N 121.981 121.981 119.099 2.882 RESID 169 (T): HA 4.722 4.722 4.848 -0.126 RESID 169 (T): C 172.973 172.973 174.130 -1.157 RESID 169 (T): CA 61.620 61.620 62.222 -0.602 RESID 169 (T): CB 68.692 68.692 68.753 -0.061 RESID 169 (T): H 8.784 8.784 8.513 0.271 RESID 170 (V): N 125.540 125.540 126.150 -0.610 RESID 170 (V): HA 3.751 3.751 3.749 0.002 RESID 170 (V): C 175.997 175.997 175.683 0.314 RESID 170 (V): CA 60.770 60.770 60.333 0.437 RESID 170 (V): CB 34.216 34.216 34.013 0.203 RESID 170 (V): H 8.268 8.268 8.531 -0.263 RESID 171 (N): N 126.811 126.811 124.532 2.279 RESID 171 (N): HA 4.065 4.065 4.201 -0.136 RESID 171 (N): C 174.266 174.266 175.353 -1.087 RESID 171 (N): CA 53.184 53.184 53.528 -0.344 RESID 171 (N): CB 37.436 37.436 37.456 -0.020 RESID 171 (N): H 9.437 9.437 8.935 0.502 RESID 172 (G): N 100.629 100.629 103.085 -2.456 RESID 172 (G): C 173.335 173.335 173.569 -0.234 RESID 172 (G): CA 45.154 45.154 45.634 -0.480 RESID 172 (G): H 8.194 8.194 8.437 -0.243 RESID 173 (H): N 119.555 119.555 119.551 0.004 RESID 173 (H): HA 4.860 4.860 4.772 0.088 RESID 173 (H): CA 53.723 53.723 54.966 -1.243 RESID 173 (H): CB 31.589 31.589 33.291 -1.702 RESID 173 (H): H 7.657 7.657 7.788 -0.131 RESID 174 (N): N 122.936 122.936 123.791 -0.855 RESID 174 (N): HA 4.794 4.794 5.011 -0.217 RESID 174 (N): C 174.918 174.918 174.691 0.227 RESID 174 (N): CA 53.748 53.748 52.569 1.179 RESID 174 (N): CB 38.185 38.185 37.926 0.259 RESID 174 (N): H 8.828 8.828 8.134 0.694 RESID 175 (C): N 126.425 126.425 120.306 6.119 RESID 175 (C): HA 4.872 4.872 4.825 0.047 RESID 175 (C): C 173.853 173.853 173.516 0.337 RESID 175 (C): CA 59.380 59.380 56.087 3.292 RESID 175 (C): CB 29.966 29.966 31.400 -1.434 RESID 175 (C): H 9.078 9.078 8.956 0.122 RESID 176 (E): N 124.488 124.488 121.335 3.153 RESID 176 (E): HA 4.661 4.661 4.691 -0.030 RESID 176 (E): C 175.343 175.343 175.313 0.030 RESID 176 (E): CA 55.296 55.296 55.526 -0.230 RESID 176 (E): CB 31.550 31.550 30.981 0.569 RESID 176 (E): H 8.161 8.161 9.004 -0.843 RESID 177 (V): N 122.521 122.521 126.112 -3.591 RESID 177 (V): HA 5.628 5.628 5.508 0.120 RESID 177 (V): C 175.720 175.720 174.317 1.403 RESID 177 (V): CA 59.713 59.713 60.348 -0.635 RESID 177 (V): CB 34.523 34.523 34.380 0.142 RESID 177 (V): H 8.684 8.684 8.899 -0.215 RESID 178 (R): N 119.915 119.915 123.702 -3.787 RESID 178 (R): HA 4.746 4.746 4.698 0.048 RESID 178 (R): C 175.689 175.689 174.509 1.180 RESID 178 (R): CA 54.212 54.212 54.105 0.107 RESID 178 (R): CB 34.184 34.184 33.406 0.778 RESID 178 (R): H 8.701 8.701 8.651 0.050 RESID 179 (K): N 121.001 121.001 121.075 -0.074 RESID 179 (K): HA 4.098 4.098 4.235 -0.137 RESID 179 (K): C 176.026 176.026 176.094 -0.068 RESID 179 (K): CA 59.027 59.027 57.027 2.000 RESID 179 (K): CB 33.377 33.377 31.355 2.022 RESID 179 (K): H 8.990 8.990 8.606 0.384 RESID 180 (A): N 126.810 126.810 128.495 -1.685 RESID 180 (A): HA 4.565 4.565 4.792 -0.227 RESID 180 (A): C 175.318 175.318 176.128 -0.810 RESID 180 (A): CA 51.432 51.432 50.849 0.583 RESID 180 (A): CB 19.201 19.201 20.413 -1.212 RESID 180 (A): H 8.378 8.378 8.602 -0.224 RESID 181 (L): N 122.300 122.300 125.186 -2.886 RESID 181 (L): HA 4.401 4.401 4.383 0.018 RESID 181 (L): CA 54.737 54.737 54.079 0.658 RESID 181 (L): CB 43.199 43.199 41.971 1.228 RESID 181 (L): H 8.001 8.001 8.588 -0.587 RESID 182 (S): HA 4.406 4.406 4.225 0.181 RESID 182 (S): CA 58.100 58.100 57.458 0.642 RESID 182 (S): CB 64.440 64.440 64.480 -0.040 RESID 183 (K): HA 4.101 4.101 3.950 0.151 RESID 183 (K): C 177.343 177.343 179.098 -1.755 RESID 183 (K): CA 57.744 57.744 60.177 -2.433 RESID 183 (K): CB 32.586 32.586 31.899 0.687 RESID 184 (Q): N 120.056 120.056 119.270 0.786 RESID 184 (Q): HA 4.167 4.167 4.230 -0.063 RESID 184 (Q): C 176.718 176.718 177.786 -1.068 RESID 184 (Q): CA 56.981 56.981 59.480 -2.498 RESID 184 (Q): CB 28.990 28.990 28.019 0.971 RESID 184 (Q): H 8.320 8.320 8.400 -0.080 RESID 185 (E): N 121.610 121.610 117.557 4.053 RESID 185 (E): HA 4.132 4.132 4.114 0.018 RESID 185 (E): C 177.117 177.117 179.477 -2.360 RESID 185 (E): CA 57.234 57.234 59.027 -1.793 RESID 185 (E): CB 30.235 30.235 28.911 1.324 RESID 185 (E): H 8.143 8.143 8.579 -0.436 RESID 186 (M): N 120.092 120.092 118.823 1.269 RESID 186 (M): HA 4.289 4.289 4.250 0.039 RESID 186 (M): C 176.438 176.438 177.704 -1.266 RESID 186 (M): CA 56.069 56.069 58.325 -2.256 RESID 186 (M): CB 32.847 32.847 32.790 0.057 RESID 186 (M): H 8.195 8.195 8.640 -0.445 RESID 187 (A): N 124.104 124.104 118.981 5.123 RESID 187 (A): HA 4.297 4.297 4.417 -0.120 RESID 187 (A): C 178.107 178.107 177.102 1.005 RESID 187 (A): CA 52.912 52.912 51.855 1.057 RESID 187 (A): CB 19.060 19.060 19.227 -0.167 RESID 187 (A): H 8.060 8.060 7.634 0.426 RESID 188 (S): N 114.374 114.374 111.899 2.475 RESID 188 (S): HA 4.357 4.357 4.147 0.210 RESID 188 (S): C 174.757 174.757 174.145 0.612 RESID 188 (S): CA 58.598 58.598 59.409 -0.811 RESID 188 (S): CB 63.734 63.734 61.012 2.722 RESID 188 (S): H 8.173 8.173 7.631 0.542 RESID 189 (A): N 125.637 125.637 121.555 4.082 RESID 189 (A): HA 4.246 4.246 4.346 -0.100 RESID 189 (A): CA 53.015 53.015 51.528 1.487 RESID 189 (A): CB 19.069 19.069 20.789 -1.720 RESID 189 (A): H 8.207 8.207 7.812 0.395 N HA C CA CB H RESID 6 (S): -1.961 -0.414 ----- 0.181 -0.026 0.244 RESID 7 (P): ----- -0.256 1.287 0.854 -1.771 ----- RESID 8 (K): 4.671 -0.161 0.799 0.462 0.703 0.023 RESID 9 (E): -0.899 0.089 ----- 0.289 0.277 0.361 RESID 10 (P): ----- -0.022 -0.502 1.227 -0.219 ----- RESID 11 (E): 1.050 -0.242 0.020 -0.343 1.203 -0.203 RESID 12 (Q): -0.010 -0.171 0.587 0.206 -0.120 0.266 RESID 13 (L): -0.464 -0.194 -0.708 0.559 -0.088 -0.131 RESID 14 (R): 2.248 -0.122 -2.700 0.472 -1.342 0.039 RESID 15 (K): -2.207 -0.021 ----- -0.081 0.509 -1.123 RESID 16 (L): 2.556 -0.203 0.685 0.237 -0.671 0.619 RESID 17 (F): -1.440 -0.552 0.247 1.225 -0.093 -0.374 RESID 18 (I): -1.624 -0.239 -1.071 1.001 0.306 -0.094 RESID 19 (G): 0.348 ----- 0.683 0.551 ----- -0.717 RESID 20 (G): -2.287 ----- 1.129 1.442 ----- 0.468 RESID 21 (L): -3.786 -0.114 3.533 -0.507 0.170 -0.580 RESID 22 (S): 1.101 -0.256 1.452 0.876 -1.539 1.319 RESID 23 (F): 7.568 -0.479 -0.623 0.786 -1.403 0.159 RESID 24 (E): -0.193 -0.376 1.898 1.262 -0.652 0.759 RESID 25 (T): 0.597 -0.482 -0.353 0.638 -0.923 -0.083 RESID 26 (T): 1.081 -0.178 -0.740 -0.363 0.970 0.451 RESID 27 (D): 0.259 -0.432 0.504 1.352 -0.612 -0.001 RESID 28 (E): -1.944 -0.212 0.452 1.430 -0.001 -0.483 RESID 29 (S): 4.056 -0.001 1.488 0.824 ----- 0.740 RESID 30 (L): 2.423 -0.090 0.346 0.102 0.760 0.513 RESID 31 (R): 2.475 -0.018 -0.463 -0.494 0.639 -0.149 RESID 32 (S): -0.289 -0.287 0.321 0.190 -0.061 0.314 RESID 33 (H): -5.012 -0.010 -0.157 0.699 0.753 -0.424 RESID 34 (F): -5.104 -0.295 0.858 2.567 -0.622 0.035 RESID 35 (E): 4.304 0.632 -1.267 -0.932 -0.436 0.829 RESID 36 (Q): -0.140 -0.259 -0.948 0.602 -0.509 -0.533 RESID 37 (W): -2.778 -0.394 -2.821 3.066 -2.285 -0.796 RESID 38 (G): 0.583 ----- -0.751 -0.045 ----- -0.454 RESID 39 (T): -2.289 -0.048 -0.427 -1.220 0.549 -0.107 RESID 40 (L): -1.629 0.369 1.406 -1.367 -0.662 0.144 RESID 41 (T): 0.880 -0.241 0.650 0.692 -2.656 -0.125 RESID 42 (D): -1.015 -0.252 1.213 0.504 0.301 -0.335 RESID 43 (C): 2.295 -0.441 -0.464 1.240 -3.487 -0.172 RESID 44 (V): 0.605 0.117 -0.028 -0.792 0.089 -0.382 RESID 45 (V): -3.208 -0.268 1.319 0.349 0.661 -0.207 RESID 46 (M): -0.864 0.141 0.497 0.469 0.710 0.074 RESID 47 (R): -2.829 0.067 ----- -0.549 1.924 0.385 RESID 48 (D): 1.864 -0.134 -0.102 -0.140 1.008 -0.016 RESID 49 (P): ----- -0.048 0.752 -0.354 0.691 ----- RESID 50 (N): -0.799 0.038 0.491 0.199 0.809 0.193 RESID 51 (T): -4.952 -0.245 2.195 -0.400 0.664 -0.179 RESID 52 (K): -2.706 -0.234 0.014 0.976 -0.898 0.073 RESID 53 (R): 3.754 -0.441 0.440 3.041 -1.107 0.088 RESID 54 (S): -0.618 -0.302 0.485 -0.765 0.523 0.464 RESID 55 (R): -2.189 0.005 1.272 0.065 1.184 0.282 RESID 56 (G): 0.948 ----- -1.788 0.590 ----- 0.943 RESID 57 (F): -2.271 -0.196 -0.395 -0.352 0.825 -0.072 RESID 58 (G): 0.151 ----- -1.259 0.678 ----- -0.007 RESID 59 (F): -0.311 0.038 0.616 0.328 0.231 0.132 RESID 60 (V): -1.084 -0.228 -1.763 -0.713 0.988 -0.320 RESID 61 (T): -3.298 0.185 0.096 -0.664 0.662 -0.753 RESID 62 (Y): -2.116 0.551 0.787 -0.442 2.162 -0.634 RESID 63 (A): -2.150 -0.290 0.967 0.955 -0.677 -0.293 RESID 64 (T): -7.080 0.143 -0.187 -1.937 1.194 0.104 RESID 65 (V): -3.363 -0.117 0.513 0.240 -0.526 0.545 RESID 66 (E): 1.259 0.136 1.239 0.368 0.176 -0.157 RESID 67 (E): 2.996 -0.134 -1.107 0.446 0.325 -0.825 RESID 68 (V): -0.809 0.158 0.641 0.349 -0.057 -0.214 RESID 69 (D): -0.681 -0.114 0.646 -0.293 -0.848 0.546 RESID 70 (A): 2.291 -0.003 1.090 0.022 -0.209 -0.169 RESID 71 (A): 1.333 -0.771 2.617 0.825 -0.479 0.654 RESID 72 (M): -0.232 0.246 0.414 -1.977 -1.489 0.432 RESID 73 (N): 0.877 0.093 -1.806 -1.295 0.106 -0.533 RESID 74 (A): 1.066 0.091 -1.988 -0.627 0.134 -0.376 RESID 75 (R): -3.314 -0.504 ----- -0.197 0.396 -0.404 RESID 76 (P): ----- -0.144 -0.049 -0.934 1.838 ----- RESID 77 (H): 4.883 -0.338 -0.535 0.816 -1.194 1.089 RESID 78 (K): 2.599 -0.324 -0.074 -0.748 -1.408 -0.098 RESID 79 (V): -1.575 -0.072 0.961 -0.496 -0.218 0.132 RESID 80 (D): 4.154 -0.080 -0.200 0.641 -0.613 0.264 RESID 81 (G): -2.076 ----- 0.064 0.133 ----- -0.081 RESID 82 (R): 0.520 0.009 -0.307 -1.029 -0.660 0.130 RESID 83 (V): -2.585 0.116 1.269 0.489 -0.730 0.022 RESID 84 (V): -0.399 -0.115 0.473 0.464 -2.337 -0.147 RESID 85 (E): -2.111 0.149 ----- 0.170 -0.591 -0.275 RESID 86 (P): ----- 0.628 -0.360 -1.323 0.633 ----- RESID 87 (K): -1.536 -0.385 -0.224 1.034 -0.601 0.443 RESID 88 (R): 1.728 -0.009 0.442 1.247 -0.043 -0.060 RESID 89 (A): -5.329 -0.246 0.730 1.465 0.336 0.366 RESID 90 (V): -8.161 0.248 -0.898 -1.447 -0.034 0.108 RESID 91 (S): -2.804 0.064 ----- -1.329 0.003 -0.361 RESID 92 (R): ----- 0.299 -1.814 -2.792 0.966 -0.306 RESID 93 (E): 2.088 0.090 -1.745 -2.211 0.679 -0.144 RESID 94 (D): 3.186 0.123 -2.283 -1.979 0.920 -0.179 RESID 95 (S): 0.809 0.229 -0.834 -1.105 1.563 -0.155 RESID 96 (Q): 1.359 0.021 -0.616 -0.186 0.194 0.776 RESID 97 (R): 1.823 0.084 ----- 0.726 0.621 0.530 RESID 98 (P): ----- 0.042 0.569 0.032 0.372 ----- RESID 99 (G): -3.373 ----- -0.899 0.270 ----- 0.015 RESID 100 (A): 1.575 0.262 ----- -0.627 0.128 0.564 RESID 101 (H): ----- -0.028 0.826 2.116 1.914 ----- RESID 102 (L): 2.188 -0.191 -0.020 0.546 -0.838 0.680 RESID 103 (T): -3.532 0.254 0.492 -1.842 1.150 -0.339 RESID 104 (V): -4.213 0.037 -0.157 0.928 1.292 0.197 RESID 105 (K): -4.058 -0.020 -2.090 0.412 0.300 -0.096 RESID 106 (K): 2.538 0.202 -0.352 -0.366 1.287 -0.625 RESID 107 (I): -2.650 -0.144 0.395 -0.107 -0.589 0.646 RESID 108 (F): -1.093 -0.016 0.120 0.596 -0.093 0.063 RESID 109 (V): -1.134 -0.349 -0.256 0.158 0.663 0.049 RESID 110 (G): 0.131 ----- 1.007 0.588 ----- 0.604 RESID 111 (G): -2.953 ----- ----- 1.286 ----- -0.172 RESID 116 (T): ----- -0.403 -0.182 1.428 ----- ----- RESID 117 (E): 5.993 -0.067 1.164 -0.606 0.983 2.157 RESID 118 (E): 0.623 -0.333 1.038 1.174 -0.481 0.465 RESID 119 (H): -3.030 -0.145 -1.529 -0.009 -1.040 -0.679 RESID 120 (H): 0.361 0.051 2.199 0.953 2.337 -1.722 RESID 121 (L): 1.686 -0.198 -0.304 0.239 1.365 -0.514 RESID 122 (R): 0.442 -0.275 -1.078 0.785 0.637 -0.068 RESID 123 (D): -1.489 -0.137 -0.144 -0.313 -0.226 0.326 RESID 124 (Y): -4.950 0.164 -0.185 0.258 1.095 -0.231 RESID 125 (F): -3.645 0.135 -0.147 2.235 0.201 -0.082 RESID 126 (E): 0.393 0.434 -0.880 -0.212 -0.691 0.624 RESID 127 (Q): -1.392 0.062 -0.866 -0.421 0.354 -0.611 RESID 128 (Y): 0.525 -0.123 0.043 0.425 -0.305 -0.006 RESID 129 (G): 3.540 ----- -1.810 -0.136 ----- 0.028 RESID 130 (K): -3.200 -0.110 1.552 0.634 -0.305 -0.454 RESID 131 (I): 1.396 -0.311 -0.138 1.101 0.660 0.364 RESID 132 (E): 1.876 -0.057 -0.025 0.114 0.643 0.363 RESID 133 (V): -2.232 0.062 -0.686 0.507 -0.101 -0.210 RESID 134 (I): 2.045 0.127 -0.684 0.631 0.479 -0.231 RESID 135 (E): -0.729 -0.002 0.028 -0.763 2.653 0.478 RESID 136 (I): 1.172 -0.338 1.023 1.338 -0.222 0.435 RESID 137 (M): -1.419 -0.127 1.398 2.021 -2.191 -0.827 RESID 138 (T): 4.009 0.138 -0.273 0.482 1.335 0.297 RESID 139 (D): 3.299 -0.008 ----- 0.300 -0.853 0.475 RESID 140 (R): ----- -0.081 0.302 ----- -0.422 ----- RESID 141 (G): 1.328 ----- -1.045 0.709 ----- 0.438 RESID 142 (S): -1.555 0.043 1.263 -1.075 0.833 -0.862 RESID 143 (G): 4.172 ----- 0.160 0.222 ----- 0.586 RESID 144 (K): 0.514 -0.063 0.414 1.952 0.263 0.089 RESID 145 (K): 1.404 -0.058 1.884 0.674 1.306 0.572 RESID 146 (R): -1.072 -0.297 ----- 1.652 -2.633 0.255 RESID 147 (G): 2.485 ----- 0.368 -1.031 ----- -0.437 RESID 148 (F): -1.899 -0.108 -0.273 -0.874 1.240 -0.075 RESID 149 (A): 1.164 0.217 -0.218 -1.233 2.470 0.024 RESID 150 (F): -1.420 0.270 1.573 -1.108 -1.175 -0.360 RESID 151 (V): 2.023 -0.152 0.173 0.502 -2.179 0.072 RESID 152 (T): -2.094 0.108 0.439 -0.505 0.044 -0.178 RESID 153 (F): 0.534 0.160 -1.085 0.228 0.051 0.058 RESID 154 (D): -2.570 -0.209 0.519 -0.460 0.327 -0.868 RESID 155 (D): 2.959 0.043 0.144 0.722 0.546 0.505 RESID 156 (H): 2.210 -0.251 0.407 1.090 -0.472 -0.063 RESID 157 (D): 2.413 0.046 0.185 -0.270 0.556 0.458 RESID 158 (S): -0.048 -0.131 -1.086 0.278 0.608 -0.874 RESID 159 (V): -3.937 -0.516 -0.088 0.545 0.072 -0.780 RESID 160 (D): -0.309 -0.108 -0.519 0.453 -0.237 -0.350 RESID 161 (K): -2.897 -0.034 -0.238 -0.600 0.698 -0.300 RESID 162 (I): 1.764 -0.497 0.989 0.964 1.106 0.377 RESID 163 (V): -8.485 0.095 -0.565 -0.257 0.110 -0.258 RESID 164 (I): -1.055 0.110 -0.543 -0.325 0.024 -0.228 RESID 165 (Q): 2.333 0.028 -0.063 0.252 1.575 -0.391 RESID 166 (K): -0.584 -0.039 -0.200 0.428 0.149 -0.581 RESID 167 (Y): -0.057 0.158 -0.347 -0.743 -0.863 0.059 RESID 168 (H): 0.705 -0.539 -0.006 0.124 0.491 -0.289 RESID 169 (T): 2.882 -0.126 -1.157 -0.602 -0.061 0.271 RESID 170 (V): -0.610 0.002 0.314 0.437 0.203 -0.263 RESID 171 (N): 2.279 -0.136 -1.087 -0.344 -0.020 0.502 RESID 172 (G): -2.456 ----- -0.234 -0.480 ----- -0.243 RESID 173 (H): 0.004 0.088 ----- -1.243 -1.702 -0.131 RESID 174 (N): -0.855 -0.217 0.227 1.179 0.259 0.694 RESID 175 (C): 6.119 0.047 0.337 3.292 -1.434 0.122 RESID 176 (E): 3.153 -0.030 0.030 -0.230 0.569 -0.843 RESID 177 (V): -3.591 0.120 1.403 -0.635 0.142 -0.215 RESID 178 (R): -3.787 0.048 1.180 0.107 0.778 0.050 RESID 179 (K): -0.074 -0.137 -0.068 2.000 2.022 0.384 RESID 180 (A): -1.685 -0.227 -0.810 0.583 -1.212 -0.224 RESID 181 (L): -2.886 0.018 ----- 0.658 1.228 -0.587 RESID 182 (S): ----- 0.181 ----- 0.642 -0.040 ----- RESID 183 (K): ----- 0.151 -1.755 -2.433 0.687 ----- RESID 184 (Q): 0.786 -0.063 -1.068 -2.498 0.971 -0.080 RESID 185 (E): 4.053 0.018 -2.360 -1.793 1.324 -0.436 RESID 186 (M): 1.269 0.039 -1.266 -2.256 0.057 -0.445 RESID 187 (A): 5.123 -0.120 1.005 1.057 -0.167 0.426 RESID 188 (S): 2.475 0.210 0.612 -0.811 2.722 0.542 RESID 189 (A): 4.082 -0.100 ----- 1.487 -1.720 0.395 DATA CS_STAT_INFO N RMS: 2.718 ppm Count: 169 Average Difference: 0.154 +/- 2.721 ppm DATA CS_STAT_INFO HA RMS: 0.258 ppm Count: 195 Average Difference: 0.049 +/- 0.254 ppm DATA CS_STAT_INFO C RMS: 1.026 ppm Count: 165 Average Difference: -0.024 +/- 1.029 ppm DATA CS_STAT_INFO CA RMS: 1.042 ppm Count: 180 Average Difference: -0.150 +/- 1.034 ppm DATA CS_STAT_INFO CB RMS: 1.053 ppm Count: 165 Average Difference: -0.110 +/- 1.050 ppm DATA CS_STAT_INFO HN RMS: 0.485 ppm Count: 170 Average Difference: -0.002 +/- 0.487 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 5 (E): N 122.509 122.509 124.096 -1.587 RESID 5 (E): HA 4.345 4.345 4.530 -0.185 RESID 5 (E): C 176.240 176.240 175.105 1.135 RESID 5 (E): CA 56.190 56.190 55.252 0.938 RESID 5 (E): CB 30.611 30.611 32.008 -1.397 RESID 5 (E): H 8.321 8.321 8.210 0.111 RESID 6 (S): N 118.728 118.728 118.157 0.571 RESID 6 (S): HA 4.342 4.342 4.857 -0.515 RESID 6 (S): CA 56.305 56.305 56.906 -0.600 RESID 6 (S): CB 63.241 63.241 63.364 -0.123 RESID 6 (S): H 8.349 8.349 8.366 -0.017 RESID 7 (P): HA 4.427 4.427 4.667 -0.240 RESID 7 (P): C 177.027 177.027 176.054 0.973 RESID 7 (P): CA 63.271 63.271 62.651 0.620 RESID 7 (P): CB 32.111 32.111 32.704 -0.593 RESID 8 (K): N 121.819 121.819 118.021 3.798 RESID 8 (K): HA 4.290 4.290 4.433 -0.143 RESID 8 (K): C 177.015 177.015 175.974 1.041 RESID 8 (K): CA 56.455 56.455 56.399 0.056 RESID 8 (K): CB 33.341 33.341 32.691 0.650 RESID 8 (K): H 8.445 8.445 8.481 -0.036 RESID 9 (E): N 121.243 121.243 122.181 -0.938 RESID 9 (E): HA 4.606 4.606 4.660 -0.054 RESID 9 (E): CA 54.480 54.480 53.850 0.630 RESID 9 (E): CB 29.572 29.572 29.470 0.102 RESID 9 (E): H 8.313 8.313 8.026 0.287 RESID 10 (P): HA 4.335 4.335 4.437 -0.102 RESID 10 (P): C 177.491 177.491 178.168 -0.677 RESID 10 (P): CA 63.587 63.587 62.378 1.209 RESID 10 (P): CB 32.374 32.374 32.362 0.012 RESID 11 (E): N 123.071 123.071 121.784 1.287 RESID 11 (E): HA 3.686 3.686 3.921 -0.235 RESID 11 (E): C 177.984 177.984 177.787 0.197 RESID 11 (E): CA 59.651 59.651 60.005 -0.354 RESID 11 (E): CB 29.819 29.819 28.532 1.287 RESID 11 (E): H 8.692 8.692 8.880 -0.188 RESID 12 (Q): N 116.079 116.079 115.860 0.219 RESID 12 (Q): HA 3.979 3.979 4.196 -0.217 RESID 12 (Q): C 177.579 177.579 177.990 -0.411 RESID 12 (Q): CA 58.526 58.526 58.098 0.428 RESID 12 (Q): CB 28.112 28.112 28.118 -0.006 RESID 12 (Q): H 8.647 8.647 8.556 0.091 RESID 13 (L): N 116.530 116.530 119.129 -2.599 RESID 13 (L): HA 4.264 4.264 4.451 -0.187 RESID 13 (L): C 177.080 177.080 176.655 0.425 RESID 13 (L): CA 55.945 55.945 55.804 0.141 RESID 13 (L): CB 42.317 42.317 42.555 -0.238 RESID 13 (L): H 7.471 7.471 7.875 -0.404 RESID 14 (R): N 116.981 116.981 114.574 2.407 RESID 14 (R): HA 4.417 4.417 4.520 -0.103 RESID 14 (R): C 172.996 172.996 175.813 -2.817 RESID 14 (R): CA 56.067 56.067 55.776 0.291 RESID 14 (R): CB 29.944 29.944 31.208 -1.264 RESID 14 (R): H 7.576 7.576 7.549 0.027 RESID 15 (K): N 119.990 119.990 122.056 -2.066 RESID 15 (K): HA 5.198 5.198 5.224 -0.026 RESID 15 (K): CA 55.301 55.301 55.203 0.098 RESID 15 (K): CB 35.888 35.888 35.543 0.345 RESID 15 (K): H 6.946 6.946 8.016 -1.070 RESID 16 (L): N 126.081 126.081 123.421 2.660 RESID 16 (L): HA 5.016 5.016 5.157 -0.141 RESID 16 (L): C 176.309 176.309 175.621 0.688 RESID 16 (L): CA 53.334 53.334 53.182 0.152 RESID 16 (L): CB 45.062 45.062 45.694 -0.632 RESID 16 (L): H 9.605 9.605 8.957 0.648 RESID 17 (F): N 123.569 123.569 124.765 -1.196 RESID 17 (F): HA 4.585 4.585 5.244 -0.659 RESID 17 (F): C 174.362 174.362 174.012 0.350 RESID 17 (F): CA 57.153 57.153 56.014 1.139 RESID 17 (F): CB 40.603 40.603 41.314 -0.711 RESID 17 (F): H 9.023 9.023 9.361 -0.338 RESID 18 (I): N 126.932 126.932 128.063 -1.131 RESID 18 (I): HA 4.029 4.029 4.288 -0.259 RESID 18 (I): C 173.832 173.832 174.876 -1.044 RESID 18 (I): CA 59.156 59.156 57.944 1.212 RESID 18 (I): CB 36.909 36.909 36.975 -0.066 RESID 18 (I): H 8.486 8.486 8.686 -0.200 RESID 19 (G): N 112.953 112.953 112.593 0.360 RESID 19 (G): C 174.426 174.426 173.877 0.549 RESID 19 (G): CA 43.611 43.611 43.144 0.467 RESID 19 (G): H 7.948 7.948 8.648 -0.700 RESID 20 (G): N 107.584 107.584 110.894 -3.310 RESID 20 (G): C 175.563 175.563 174.352 1.211 RESID 20 (G): CA 46.530 46.530 45.085 1.445 RESID 20 (G): H 8.542 8.542 8.119 0.423 RESID 21 (L): N 115.232 115.232 119.883 -4.651 RESID 21 (L): HA 4.025 4.025 4.282 -0.257 RESID 21 (L): C 179.121 179.121 177.393 1.728 RESID 21 (L): CA 54.192 54.192 54.475 -0.283 RESID 21 (L): CB 42.892 42.892 42.643 0.249 RESID 21 (L): H 7.472 7.472 8.013 -0.541 RESID 22 (S): N 114.737 114.737 116.582 -1.845 RESID 22 (S): HA 4.125 4.125 4.465 -0.340 RESID 22 (S): C 177.842 177.842 175.291 2.551 RESID 22 (S): CA 57.635 57.635 57.688 -0.053 RESID 22 (S): CB 63.106 63.106 64.712 -1.606 RESID 22 (S): H 9.136 9.136 8.291 0.845 RESID 23 (F): N 128.194 128.194 120.918 7.276 RESID 23 (F): HA 4.307 4.307 4.505 -0.198 RESID 23 (F): C 175.626 175.626 175.650 -0.024 RESID 23 (F): CA 60.205 60.205 60.006 0.199 RESID 23 (F): CB 37.570 37.570 39.525 -1.955 RESID 23 (F): H 9.034 9.034 8.916 0.118 RESID 24 (E): N 116.093 116.093 116.781 -0.688 RESID 24 (E): HA 4.255 4.255 4.427 -0.172 RESID 24 (E): C 177.429 177.429 175.888 1.541 RESID 24 (E): CA 56.522 56.522 55.058 1.464 RESID 24 (E): CB 29.980 29.980 30.321 -0.341 RESID 24 (E): H 8.295 8.295 7.614 0.681 RESID 25 (T): N 118.836 118.836 117.568 1.268 RESID 25 (T): HA 4.091 4.091 4.500 -0.409 RESID 25 (T): C 174.238 174.238 174.815 -0.577 RESID 25 (T): CA 64.862 64.862 63.401 1.461 RESID 25 (T): CB 68.584 68.584 69.364 -0.780 RESID 25 (T): H 7.280 7.280 7.328 -0.048 RESID 26 (T): N 119.434 119.434 116.633 2.801 RESID 26 (T): HA 4.484 4.484 4.559 -0.075 RESID 26 (T): C 174.563 174.563 175.099 -0.536 RESID 26 (T): CA 59.361 59.361 59.695 -0.334 RESID 26 (T): CB 72.727 72.727 72.127 0.600 RESID 26 (T): H 8.447 8.447 7.985 0.462 RESID 27 (D): N 120.342 120.342 121.155 -0.813 RESID 27 (D): HA 3.920 3.920 4.354 -0.434 RESID 27 (D): C 178.347 178.347 178.065 0.282 RESID 27 (D): CA 58.148 58.148 57.078 1.070 RESID 27 (D): CB 39.954 39.954 40.459 -0.506 RESID 27 (D): H 8.794 8.794 8.713 0.081 RESID 28 (E): N 116.494 116.494 119.150 -2.656 RESID 28 (E): HA 3.993 3.993 4.071 -0.078 RESID 28 (E): C 178.987 178.987 178.655 0.332 RESID 28 (E): CA 60.281 60.281 59.238 1.043 RESID 28 (E): CB 29.193 29.193 29.203 -0.010 RESID 28 (E): H 8.444 8.444 8.823 -0.379 RESID 29 (S): N 120.532 120.532 116.491 4.041 RESID 29 (S): HA 4.333 4.333 4.370 -0.037 RESID 29 (S): C 178.125 178.125 176.717 1.408 RESID 29 (S): CA 61.720 61.720 61.356 0.364 RESID 29 (S): H 8.384 8.384 7.653 0.731 RESID 30 (L): N 126.754 126.754 124.287 2.467 RESID 30 (L): HA 4.080 4.080 4.181 -0.101 RESID 30 (L): C 178.341 178.341 177.735 0.606 RESID 30 (L): CA 58.073 58.073 57.802 0.271 RESID 30 (L): CB 42.524 42.524 41.797 0.727 RESID 30 (L): H 8.487 8.487 8.467 0.020 RESID 31 (R): N 121.192 121.192 119.057 2.135 RESID 31 (R): HA 3.863 3.863 3.894 -0.031 RESID 31 (R): C 177.765 177.765 178.254 -0.489 RESID 31 (R): CA 59.706 59.706 60.379 -0.673 RESID 31 (R): CB 30.648 30.648 30.141 0.507 RESID 31 (R): H 7.980 7.980 8.444 -0.464 RESID 32 (S): N 112.868 112.868 113.524 -0.656 RESID 32 (S): HA 4.104 4.104 4.148 -0.044 RESID 32 (S): C 176.416 176.416 175.954 0.462 RESID 32 (S): CA 61.437 61.437 62.359 -0.922 RESID 32 (S): CB 62.933 62.933 63.050 -0.117 RESID 32 (S): H 8.295 8.295 7.931 0.364 RESID 33 (H): N 115.910 115.910 120.700 -4.790 RESID 33 (H): HA 4.346 4.346 4.351 -0.005 RESID 33 (H): C 177.510 177.510 177.611 -0.101 RESID 33 (H): CA 60.373 60.373 59.710 0.663 RESID 33 (H): CB 30.776 30.776 30.322 0.454 RESID 33 (H): H 7.406 7.406 7.877 -0.471 RESID 34 (F): N 113.562 113.562 118.853 -5.291 RESID 34 (F): HA 4.526 4.526 4.758 -0.232 RESID 34 (F): C 179.061 179.061 178.244 0.817 RESID 34 (F): CA 64.104 64.104 61.826 2.278 RESID 34 (F): CB 38.379 38.379 39.041 -0.662 RESID 34 (F): H 8.227 8.227 8.332 -0.105 RESID 35 (E): N 124.490 124.490 120.416 4.074 RESID 35 (E): HA 4.962 4.962 4.455 0.507 RESID 35 (E): C 176.476 176.476 177.696 -1.220 RESID 35 (E): CA 57.950 57.950 58.194 -0.244 RESID 35 (E): CB 28.690 28.690 29.297 -0.607 RESID 35 (E): H 9.219 9.219 8.676 0.543 RESID 36 (Q): N 116.596 116.596 117.469 -0.873 RESID 36 (Q): HA 3.706 3.706 3.951 -0.245 RESID 36 (Q): C 176.486 176.486 177.282 -0.796 RESID 36 (Q): CA 58.206 58.206 57.701 0.505 RESID 36 (Q): CB 27.731 27.731 28.237 -0.506 RESID 36 (Q): H 7.011 7.011 7.617 -0.606 RESID 37 (W): N 114.690 114.690 117.151 -2.461 RESID 37 (W): HA 4.481 4.481 4.861 -0.380 RESID 37 (W): C 173.662 173.662 176.570 -2.908 RESID 37 (W): CA 61.557 61.557 58.413 3.144 RESID 37 (W): CB 29.074 29.074 31.342 -2.268 RESID 37 (W): H 7.017 7.017 7.978 -0.961 RESID 38 (G): N 105.060 105.060 105.186 -0.126 RESID 38 (G): C 171.596 171.596 172.385 -0.789 RESID 38 (G): CA 45.545 45.545 45.646 -0.101 RESID 38 (G): H 7.294 7.294 7.689 -0.395 RESID 39 (T): N 117.179 117.179 119.205 -2.026 RESID 39 (T): HA 4.231 4.231 4.275 -0.044 RESID 39 (T): C 173.760 173.760 174.087 -0.327 RESID 39 (T): CA 62.904 62.904 64.600 -1.696 RESID 39 (T): CB 69.813 69.813 69.053 0.760 RESID 39 (T): H 8.770 8.770 8.781 -0.011 RESID 40 (L): N 126.702 126.702 128.408 -1.706 RESID 40 (L): HA 4.943 4.943 4.591 0.352 RESID 40 (L): C 178.358 178.358 177.217 1.141 RESID 40 (L): CA 52.969 52.969 54.004 -1.035 RESID 40 (L): CB 41.893 41.893 42.256 -0.363 RESID 40 (L): H 8.831 8.831 8.567 0.264 RESID 41 (T): N 117.175 117.175 113.997 3.178 RESID 41 (T): HA 4.197 4.197 4.307 -0.110 RESID 41 (T): C 175.050 175.050 174.540 0.510 RESID 41 (T): CA 62.668 62.668 62.795 -0.127 RESID 41 (T): CB 67.618 67.618 69.805 -2.187 RESID 41 (T): H 8.926 8.926 8.920 0.006 RESID 42 (D): N 118.764 118.764 119.073 -0.309 RESID 42 (D): HA 4.620 4.620 4.843 -0.223 RESID 42 (D): C 174.637 174.637 173.594 1.043 RESID 42 (D): CA 54.235 54.235 54.042 0.193 RESID 42 (D): CB 44.253 44.253 44.551 -0.298 RESID 42 (D): H 7.513 7.513 7.742 -0.229 RESID 43 (C): N 123.632 123.632 123.065 0.567 RESID 43 (C): HA 4.842 4.842 5.280 -0.438 RESID 43 (C): C 171.885 171.885 172.257 -0.372 RESID 43 (C): CA 59.376 59.376 58.017 1.359 RESID 43 (C): CB 26.377 26.377 30.668 -4.291 RESID 43 (C): H 8.436 8.436 8.413 0.023 RESID 44 (V): N 126.787 126.787 127.048 -0.261 RESID 44 (V): HA 4.576 4.576 4.504 0.072 RESID 44 (V): C 173.371 173.371 173.616 -0.245 RESID 44 (V): CA 60.151 60.151 60.501 -0.350 RESID 44 (V): CB 36.424 36.424 35.886 0.538 RESID 44 (V): H 8.737 8.737 8.850 -0.113 RESID 45 (V): N 125.522 125.522 128.492 -2.970 RESID 45 (V): HA 3.711 3.711 3.932 -0.221 RESID 45 (V): C 176.674 176.674 175.206 1.468 RESID 45 (V): CA 62.509 62.509 62.343 0.166 RESID 45 (V): CB 33.175 33.175 32.537 0.638 RESID 45 (V): H 8.269 8.269 8.440 -0.171 RESID 46 (M): N 126.833 126.833 127.180 -0.347 RESID 46 (M): HA 4.441 4.441 4.261 0.180 RESID 46 (M): C 175.413 175.413 174.843 0.570 RESID 46 (M): CA 54.852 54.852 54.501 0.351 RESID 46 (M): CB 30.454 30.454 29.294 1.159 RESID 46 (M): H 8.445 8.445 8.165 0.280 RESID 47 (R): N 120.697 120.697 122.948 -2.251 RESID 47 (R): HA 4.838 4.838 4.765 0.073 RESID 47 (R): CA 54.308 54.308 54.471 -0.163 RESID 47 (R): CB 34.048 34.048 32.398 1.650 RESID 47 (R): H 8.308 8.308 7.964 0.344 RESID 48 (D): N 125.146 125.146 121.843 3.303 RESID 48 (D): HA 4.686 4.686 4.801 -0.115 RESID 48 (D): C 176.046 176.046 176.138 -0.092 RESID 48 (D): CA 52.106 52.106 52.337 -0.231 RESID 48 (D): CB 42.878 42.878 42.213 0.665 RESID 48 (D): H 8.577 8.577 8.413 0.164 RESID 49 (P): HA 4.310 4.310 4.263 0.047 RESID 49 (P): C 177.166 177.166 178.071 -0.905 RESID 49 (P): CA 64.584 64.584 64.697 -0.113 RESID 49 (P): CB 32.136 32.136 32.148 -0.012 RESID 50 (N): N 115.474 115.474 117.274 -1.800 RESID 50 (N): HA 4.723 4.723 4.680 0.043 RESID 50 (N): C 176.642 176.642 176.897 -0.255 RESID 50 (N): CA 55.444 55.444 56.111 -0.667 RESID 50 (N): CB 39.455 39.455 39.560 -0.105 RESID 50 (N): H 8.560 8.560 9.106 -0.546 RESID 51 (T): N 108.788 108.788 109.937 -1.149 RESID 51 (T): HA 4.264 4.264 4.452 -0.188 RESID 51 (T): C 176.018 176.018 174.880 1.138 RESID 51 (T): CA 62.063 62.063 62.337 -0.274 RESID 51 (T): CB 70.768 70.768 70.040 0.728 RESID 51 (T): H 8.277 8.277 7.664 0.613 RESID 52 (K): N 114.615 114.615 115.621 -1.006 RESID 52 (K): HA 3.917 3.917 3.990 -0.073 RESID 52 (K): C 175.376 175.376 175.536 -0.160 RESID 52 (K): CA 57.902 57.902 57.052 0.850 RESID 52 (K): CB 29.293 29.293 29.664 -0.371 RESID 52 (K): H 8.091 8.091 8.208 -0.117 RESID 53 (R): N 120.395 120.395 118.270 2.125 RESID 53 (R): HA 4.169 4.169 4.348 -0.179 RESID 53 (R): C 176.619 176.619 175.361 1.258 RESID 53 (R): CA 56.233 56.233 53.053 3.180 RESID 53 (R): CB 31.045 31.045 30.899 0.146 RESID 53 (R): H 7.847 7.847 7.318 0.529 RESID 54 (S): N 116.987 116.987 115.535 1.452 RESID 54 (S): HA 4.186 4.186 4.186 -0.000 RESID 54 (S): C 175.755 175.755 175.352 0.403 RESID 54 (S): CA 58.559 58.559 58.371 0.188 RESID 54 (S): CB 63.922 63.922 63.560 0.362 RESID 54 (S): H 8.810 8.810 7.668 1.142 RESID 55 (R): N 123.427 123.427 127.950 -4.523 RESID 55 (R): HA 4.403 4.403 4.364 0.039 RESID 55 (R): C 177.962 177.962 176.840 1.122 RESID 55 (R): CA 56.096 56.096 55.718 0.378 RESID 55 (R): CB 31.294 31.294 30.322 0.973 RESID 55 (R): H 8.976 8.976 8.761 0.215 RESID 56 (G): N 107.308 107.308 107.160 0.148 RESID 56 (G): C 171.856 171.856 173.479 -1.623 RESID 56 (G): CA 45.669 45.669 45.406 0.263 RESID 56 (G): H 9.375 9.375 8.214 1.161 RESID 57 (F): N 112.537 112.537 114.861 -2.324 RESID 57 (F): HA 5.201 5.201 5.432 -0.231 RESID 57 (F): C 172.646 172.646 172.917 -0.271 RESID 57 (F): CA 54.918 54.918 54.764 0.154 RESID 57 (F): CB 41.743 41.743 40.805 0.938 RESID 57 (F): H 7.044 7.044 7.235 -0.191 RESID 58 (G): N 106.816 106.816 106.520 0.296 RESID 58 (G): C 169.931 169.931 171.123 -1.192 RESID 58 (G): CA 45.304 45.304 44.559 0.745 RESID 58 (G): H 8.345 8.345 8.273 0.072 RESID 59 (F): N 115.179 115.179 115.371 -0.192 RESID 59 (F): HA 5.645 5.645 5.594 0.051 RESID 59 (F): C 174.929 174.929 174.233 0.696 RESID 59 (F): CA 56.541 56.541 56.293 0.248 RESID 59 (F): CB 43.984 43.984 43.841 0.143 RESID 59 (F): H 8.903 8.903 8.577 0.326 RESID 60 (V): N 115.310 115.310 116.570 -1.260 RESID 60 (V): HA 4.540 4.540 4.787 -0.247 RESID 60 (V): C 173.246 173.246 175.068 -1.822 RESID 60 (V): CA 59.421 59.421 60.566 -1.145 RESID 60 (V): CB 34.678 34.678 33.491 1.187 RESID 60 (V): H 8.569 8.569 8.740 -0.171 RESID 61 (T): N 120.158 120.158 123.369 -3.211 RESID 61 (T): HA 5.068 5.068 4.857 0.211 RESID 61 (T): C 173.985 173.985 174.017 -0.032 RESID 61 (T): CA 61.033 61.033 61.990 -0.957 RESID 61 (T): CB 70.114 70.114 69.819 0.295 RESID 61 (T): H 8.180 8.180 8.897 -0.717 RESID 62 (Y): N 125.280 125.280 126.562 -1.282 RESID 62 (Y): HA 5.357 5.357 4.978 0.379 RESID 62 (Y): C 176.696 176.696 177.004 -0.308 RESID 62 (Y): CA 58.297 58.297 58.681 -0.384 RESID 62 (Y): CB 42.217 42.217 40.164 2.053 RESID 62 (Y): H 8.407 8.407 9.270 -0.863 RESID 63 (A): N 121.648 121.648 121.064 0.584 RESID 63 (A): HA 4.052 4.052 4.514 -0.462 RESID 63 (A): C 178.252 178.252 177.179 1.073 RESID 63 (A): CA 55.269 55.269 52.892 2.377 RESID 63 (A): CB 19.068 19.068 20.139 -1.071 RESID 63 (A): H 8.749 8.749 8.717 0.032 RESID 64 (T): N 105.238 105.238 110.816 -5.578 RESID 64 (T): HA 4.902 4.902 4.870 0.032 RESID 64 (T): C 174.667 174.667 174.544 0.123 RESID 64 (T): CA 59.184 59.184 60.786 -1.602 RESID 64 (T): CB 73.193 73.193 72.288 0.905 RESID 64 (T): H 7.992 7.992 7.739 0.253 RESID 65 (V): N 120.939 120.939 123.881 -2.942 RESID 65 (V): HA 3.670 3.670 3.728 -0.058 RESID 65 (V): C 177.446 177.446 176.828 0.618 RESID 65 (V): CA 65.535 65.535 65.033 0.502 RESID 65 (V): CB 31.538 31.538 32.359 -0.822 RESID 65 (V): H 8.968 8.968 9.421 -0.453 RESID 66 (E): N 120.818 120.818 118.579 2.239 RESID 66 (E): HA 4.045 4.045 3.849 0.196 RESID 66 (E): C 180.056 180.056 178.883 1.173 RESID 66 (E): CA 60.430 60.430 60.032 0.398 RESID 66 (E): CB 28.909 28.909 28.892 0.017 RESID 66 (E): H 8.686 8.686 8.902 -0.216 RESID 67 (E): N 120.729 120.729 118.603 2.126 RESID 67 (E): HA 3.853 3.853 4.028 -0.175 RESID 67 (E): C 177.040 177.040 178.590 -1.550 RESID 67 (E): CA 59.391 59.391 58.490 0.901 RESID 67 (E): CB 29.590 29.590 29.526 0.064 RESID 67 (E): H 7.487 7.487 7.561 -0.074 RESID 68 (V): N 118.408 118.408 120.185 -1.777 RESID 68 (V): HA 3.165 3.165 3.128 0.037 RESID 68 (V): C 178.293 178.293 177.384 0.909 RESID 68 (V): CA 66.391 66.391 66.690 -0.299 RESID 68 (V): CB 31.092 31.092 31.793 -0.701 RESID 68 (V): H 6.882 6.882 7.060 -0.178 RESID 69 (D): N 119.356 119.356 120.177 -0.821 RESID 69 (D): HA 4.128 4.128 4.219 -0.091 RESID 69 (D): C 178.765 178.765 178.150 0.615 RESID 69 (D): CA 57.394 57.394 57.729 -0.335 RESID 69 (D): CB 39.879 39.879 40.814 -0.935 RESID 69 (D): H 8.109 8.109 8.224 -0.115 RESID 70 (A): N 123.031 123.031 121.316 1.715 RESID 70 (A): HA 4.070 4.070 4.038 0.032 RESID 70 (A): C 180.518 180.518 179.027 1.491 RESID 70 (A): CA 55.209 55.209 55.169 0.041 RESID 70 (A): CB 18.104 18.104 18.297 -0.194 RESID 70 (A): H 7.736 7.736 7.949 -0.213 RESID 71 (A): N 121.446 121.446 118.563 2.883 RESID 71 (A): HA 3.034 3.034 3.885 -0.851 RESID 71 (A): C 182.248 182.248 179.755 2.493 RESID 71 (A): CA 55.251 55.251 54.348 0.903 RESID 71 (A): CB 17.976 17.976 18.715 -0.739 RESID 71 (A): H 8.101 8.101 7.083 1.018 RESID 72 (M): N 118.027 118.027 117.134 0.893 RESID 72 (M): HA 4.430 4.430 4.208 0.222 RESID 72 (M): C 179.409 179.409 177.881 1.528 RESID 72 (M): CA 56.379 56.379 58.184 -1.805 RESID 72 (M): CB 30.498 30.498 32.382 -1.884 RESID 72 (M): H 8.681 8.681 8.356 0.325 RESID 73 (N): N 119.415 119.415 116.455 2.960 RESID 73 (N): HA 4.627 4.627 4.571 0.056 RESID 73 (N): C 175.014 175.014 176.747 -1.733 RESID 73 (N): CA 54.323 54.323 55.044 -0.720 RESID 73 (N): CB 38.468 38.468 38.840 -0.372 RESID 73 (N): H 8.096 8.096 8.364 -0.268 RESID 74 (A): N 122.253 122.253 120.890 1.363 RESID 74 (A): HA 4.299 4.299 4.266 0.033 RESID 74 (A): C 175.305 175.305 176.855 -1.550 RESID 74 (A): CA 51.273 51.273 51.259 0.014 RESID 74 (A): CB 18.922 18.922 18.690 0.232 RESID 74 (A): H 6.966 6.966 7.337 -0.371 RESID 75 (R): N 116.833 116.833 120.308 -3.475 RESID 75 (R): HA 3.608 3.608 4.176 -0.568 RESID 75 (R): CA 55.086 55.086 55.586 -0.500 RESID 75 (R): CB 30.199 30.199 30.438 -0.239 RESID 75 (R): H 6.749 6.749 7.169 -0.420 RESID 76 (P): HA 4.434 4.434 4.521 -0.087 RESID 76 (P): C 175.590 175.590 175.713 -0.123 RESID 76 (P): CA 61.614 61.614 62.613 -0.999 RESID 76 (P): CB 34.982 34.982 33.039 1.943 RESID 77 (H): N 122.039 122.039 116.516 5.523 RESID 77 (H): HA 4.559 4.559 4.901 -0.342 RESID 77 (H): C 173.137 173.137 173.637 -0.500 RESID 77 (H): CA 56.231 56.231 55.486 0.745 RESID 77 (H): CB 32.909 32.909 34.250 -1.341 RESID 77 (H): H 9.384 9.384 8.325 1.059 RESID 78 (K): N 125.607 125.607 123.371 2.236 RESID 78 (K): HA 4.939 4.939 5.234 -0.295 RESID 78 (K): C 174.858 174.858 174.279 0.579 RESID 78 (K): CA 54.755 54.755 55.738 -0.983 RESID 78 (K): CB 33.475 33.475 34.767 -1.292 RESID 78 (K): H 8.485 8.485 8.812 -0.327 RESID 79 (V): N 124.596 124.596 125.499 -0.903 RESID 79 (V): HA 3.955 3.955 3.736 0.219 RESID 79 (V): C 176.295 176.295 175.386 0.909 RESID 79 (V): CA 60.737 60.737 61.331 -0.594 RESID 79 (V): CB 33.249 33.249 33.382 -0.133 RESID 79 (V): H 8.581 8.581 8.075 0.506 RESID 80 (D): N 128.668 128.668 125.992 2.676 RESID 80 (D): HA 4.228 4.228 4.333 -0.105 RESID 80 (D): C 175.744 175.744 176.289 -0.545 RESID 80 (D): CA 55.882 55.882 55.141 0.742 RESID 80 (D): CB 39.692 39.692 39.932 -0.240 RESID 80 (D): H 9.553 9.553 9.117 0.436 RESID 81 (G): N 101.527 101.527 104.393 -2.866 RESID 81 (G): C 173.560 173.560 173.400 0.160 RESID 81 (G): CA 45.445 45.445 45.329 0.116 RESID 81 (G): H 8.488 8.488 8.578 -0.090 RESID 82 (R): N 120.493 120.493 119.738 0.755 RESID 82 (R): HA 4.640 4.640 4.644 -0.004 RESID 82 (R): C 174.512 174.512 174.578 -0.066 RESID 82 (R): CA 53.161 53.161 54.521 -1.360 RESID 82 (R): CB 32.507 32.507 33.369 -0.862 RESID 82 (R): H 7.555 7.555 7.451 0.104 RESID 83 (V): N 124.855 124.855 126.521 -1.666 RESID 83 (V): HA 4.501 4.501 4.309 0.192 RESID 83 (V): C 176.701 176.701 175.569 1.132 RESID 83 (V): CA 63.290 63.290 63.070 0.220 RESID 83 (V): CB 30.867 30.867 31.557 -0.690 RESID 83 (V): H 8.633 8.633 8.604 0.029 RESID 84 (V): N 122.944 122.944 124.985 -2.041 RESID 84 (V): HA 4.667 4.667 4.915 -0.248 RESID 84 (V): C 174.969 174.969 174.546 0.423 RESID 84 (V): CA 59.499 59.499 59.391 0.108 RESID 84 (V): CB 32.761 32.761 34.755 -1.994 RESID 84 (V): H 8.391 8.391 8.456 -0.065 RESID 85 (E): N 120.907 120.907 122.904 -1.997 RESID 85 (E): HA 5.087 5.087 4.950 0.137 RESID 85 (E): CA 52.949 52.949 52.297 0.652 RESID 85 (E): CB 31.367 31.367 31.852 -0.484 RESID 85 (E): H 8.681 8.681 9.010 -0.329 RESID 86 (P): HA 5.383 5.383 4.913 0.470 RESID 86 (P): C 175.908 175.908 175.978 -0.070 RESID 86 (P): CA 61.444 61.444 62.710 -1.266 RESID 86 (P): CB 32.657 32.657 32.584 0.073 RESID 87 (K): N 121.252 121.252 120.910 0.342 RESID 87 (K): HA 4.688 4.688 5.063 -0.375 RESID 87 (K): C 175.676 175.676 175.800 -0.124 RESID 87 (K): CA 55.101 55.101 54.276 0.825 RESID 87 (K): CB 36.608 36.608 36.319 0.289 RESID 87 (K): H 9.397 9.397 8.867 0.530 RESID 88 (R): N 123.272 123.272 121.184 2.088 RESID 88 (R): HA 4.375 4.375 4.368 0.007 RESID 88 (R): C 177.011 177.011 176.335 0.676 RESID 88 (R): CA 57.209 57.209 55.706 1.503 RESID 88 (R): CB 30.452 30.452 30.729 -0.277 RESID 88 (R): H 8.940 8.940 8.841 0.099 RESID 89 (A): N 126.260 126.260 131.009 -4.749 RESID 89 (A): HA 4.259 4.259 4.417 -0.158 RESID 89 (A): C 177.452 177.452 177.017 0.435 RESID 89 (A): CA 53.712 53.712 52.657 1.055 RESID 89 (A): CB 18.824 18.824 18.574 0.250 RESID 89 (A): H 8.424 8.424 8.153 0.271 RESID 90 (V): N 115.835 115.835 124.312 -8.477 RESID 90 (V): HA 4.182 4.182 3.903 0.279 RESID 90 (V): C 175.397 175.397 175.903 -0.506 RESID 90 (V): CA 61.516 61.516 63.834 -2.318 RESID 90 (V): CB 33.448 33.448 32.061 1.387 RESID 90 (V): H 7.892 7.892 7.887 0.005 RESID 91 (S): N 119.224 119.224 121.207 -1.983 RESID 91 (S): HA 4.420 4.420 4.588 -0.168 RESID 91 (S): CA 57.888 57.888 56.553 1.335 RESID 91 (S): CB 63.788 63.788 64.527 -0.739 RESID 91 (S): H 8.327 8.327 9.129 -0.802 RESID 92 (R): HA 4.231 4.231 4.077 0.154 RESID 92 (R): C 176.651 176.651 178.283 -1.632 RESID 92 (R): CA 56.671 56.671 59.245 -2.575 RESID 92 (R): CB 30.776 30.776 29.867 0.909 RESID 92 (R): H 8.425 8.425 8.700 -0.275 RESID 93 (E): N 121.483 121.483 118.923 2.560 RESID 93 (E): HA 4.181 4.181 4.099 0.082 RESID 93 (E): C 176.605 176.605 176.950 -0.345 RESID 93 (E): CA 57.185 57.185 58.904 -1.719 RESID 93 (E): CB 30.015 30.015 29.208 0.807 RESID 93 (E): H 8.503 8.503 8.493 0.010 RESID 94 (D): N 121.305 121.305 116.184 5.121 RESID 94 (D): HA 4.540 4.540 4.431 0.109 RESID 94 (D): C 176.744 176.744 177.488 -0.744 RESID 94 (D): CA 54.678 54.678 55.575 -0.897 RESID 94 (D): CB 41.183 41.183 40.021 1.162 RESID 94 (D): H 8.229 8.229 8.215 0.014 RESID 95 (S): N 115.787 115.787 114.509 1.278 RESID 95 (S): HA 4.286 4.286 4.112 0.174 RESID 95 (S): C 174.602 174.602 175.792 -1.190 RESID 95 (S): CA 58.957 58.957 59.457 -0.500 RESID 95 (S): CB 64.524 64.524 63.206 1.317 RESID 95 (S): H 8.109 8.109 7.768 0.341 RESID 96 (Q): N 120.796 120.796 119.812 0.984 RESID 96 (Q): HA 4.297 4.297 4.159 0.138 RESID 96 (Q): C 175.742 175.742 176.276 -0.534 RESID 96 (Q): CA 55.721 55.721 56.566 -0.845 RESID 96 (Q): CB 29.313 29.313 28.863 0.450 RESID 96 (Q): H 8.161 8.161 7.353 0.808 RESID 97 (R): N 122.462 122.462 119.618 2.844 RESID 97 (R): HA 4.552 4.552 4.471 0.081 RESID 97 (R): CA 54.096 54.096 52.771 1.325 RESID 97 (R): CB 30.115 30.115 29.026 1.089 RESID 97 (R): H 8.029 8.029 7.497 0.532 RESID 98 (P): HA 4.362 4.362 4.323 0.039 RESID 98 (P): C 177.715 177.715 176.993 0.722 RESID 98 (P): CA 63.592 63.592 63.292 0.300 RESID 98 (P): CB 31.955 31.955 31.847 0.108 RESID 99 (G): N 109.572 109.572 111.725 -2.153 RESID 99 (G): C 174.356 174.356 174.545 -0.189 RESID 99 (G): CA 45.395 45.395 45.247 0.148 RESID 99 (G): H 8.516 8.516 8.500 0.016 RESID 100 (A): N 123.418 123.418 121.995 1.423 RESID 100 (A): HA 4.141 4.141 3.837 0.304 RESID 100 (A): CA 53.160 53.160 54.212 -1.052 RESID 100 (A): CB 19.185 19.185 18.934 0.251 RESID 100 (A): H 8.015 8.015 7.639 0.376 RESID 101 (H): HA 4.502 4.502 4.525 -0.023 RESID 101 (H): C 175.102 175.102 174.256 0.846 RESID 101 (H): CA 56.309 56.309 54.874 1.435 RESID 101 (H): CB 30.450 30.450 29.512 0.938 RESID 102 (L): N 122.495 122.495 119.775 2.720 RESID 102 (L): HA 4.263 4.263 4.518 -0.255 RESID 102 (L): C 177.020 177.020 176.999 0.021 RESID 102 (L): CA 54.934 54.934 54.755 0.179 RESID 102 (L): CB 42.414 42.414 42.544 -0.130 RESID 102 (L): H 7.774 7.774 7.650 0.124 RESID 103 (T): N 115.720 115.720 118.977 -3.257 RESID 103 (T): HA 4.220 4.220 3.958 0.262 RESID 103 (T): C 174.185 174.185 173.843 0.342 RESID 103 (T): CA 60.917 60.917 62.963 -2.046 RESID 103 (T): CB 69.340 69.340 68.251 1.089 RESID 103 (T): H 8.001 8.001 8.305 -0.304 RESID 104 (V): N 122.004 122.004 126.370 -4.366 RESID 104 (V): HA 4.330 4.330 4.336 -0.006 RESID 104 (V): C 175.294 175.294 175.393 -0.099 RESID 104 (V): CA 61.877 61.877 61.048 0.829 RESID 104 (V): CB 34.220 34.220 34.048 0.172 RESID 104 (V): H 8.191 8.191 8.099 0.092 RESID 105 (K): N 121.406 121.406 124.957 -3.551 RESID 105 (K): HA 4.498 4.498 4.465 0.033 RESID 105 (K): C 173.482 173.482 175.634 -2.152 RESID 105 (K): CA 56.433 56.433 56.258 0.175 RESID 105 (K): CB 33.245 33.245 33.063 0.182 RESID 105 (K): H 8.672 8.672 8.666 0.006 RESID 106 (K): N 121.756 121.756 119.357 2.399 RESID 106 (K): HA 5.623 5.623 5.525 0.098 RESID 106 (K): C 175.153 175.153 175.745 -0.592 RESID 106 (K): CA 54.537 54.537 54.804 -0.267 RESID 106 (K): CB 37.407 37.407 35.868 1.538 RESID 106 (K): H 7.134 7.134 7.714 -0.580 RESID 107 (I): N 115.982 115.982 118.929 -2.947 RESID 107 (I): HA 5.110 5.110 5.221 -0.111 RESID 107 (I): C 174.525 174.525 174.352 0.173 RESID 107 (I): CA 59.009 59.009 59.041 -0.032 RESID 107 (I): CB 40.552 40.552 41.017 -0.465 RESID 107 (I): H 8.948 8.948 8.712 0.236 RESID 108 (F): N 124.182 124.182 125.009 -0.827 RESID 108 (F): HA 4.696 4.696 4.833 -0.137 RESID 108 (F): C 173.422 173.422 173.327 0.095 RESID 108 (F): CA 56.567 56.567 56.217 0.350 RESID 108 (F): CB 41.596 41.596 41.633 -0.037 RESID 108 (F): H 9.103 9.103 9.029 0.074 RESID 109 (V): N 126.956 126.956 127.027 -0.071 RESID 109 (V): HA 4.497 4.497 4.649 -0.152 RESID 109 (V): C 174.097 174.097 173.951 0.146 RESID 109 (V): CA 60.493 60.493 60.279 0.214 RESID 109 (V): CB 33.266 33.266 33.260 0.006 RESID 109 (V): H 8.338 8.338 8.146 0.192 RESID 110 (G): N 113.617 113.617 113.201 0.416 RESID 110 (G): C 174.325 174.325 173.372 0.953 RESID 110 (G): CA 44.011 44.011 43.554 0.457 RESID 110 (G): H 9.173 9.173 8.524 0.649 RESID 111 (G): N 106.411 106.411 109.707 -3.296 RESID 111 (G): CA 46.359 46.359 45.022 1.337 RESID 111 (G): H 8.221 8.221 8.369 -0.148 RESID 116 (T): HA 4.322 4.322 4.621 -0.299 RESID 116 (T): C 173.380 173.380 173.462 -0.082 RESID 116 (T): CA 63.000 63.000 61.306 1.694 RESID 117 (E): N 130.298 130.298 123.906 6.392 RESID 117 (E): HA 4.632 4.632 4.419 0.213 RESID 117 (E): C 177.632 177.632 176.414 1.218 RESID 117 (E): CA 53.853 53.853 54.077 -0.224 RESID 117 (E): CB 32.977 32.977 31.434 1.543 RESID 117 (E): H 11.190 11.190 7.903 3.287 RESID 118 (E): N 122.126 122.126 123.293 -1.167 RESID 118 (E): HA 3.627 3.627 3.882 -0.255 RESID 118 (E): C 179.294 179.294 177.458 1.836 RESID 118 (E): CA 61.689 61.689 60.794 0.895 RESID 118 (E): CB 29.075 29.075 29.634 -0.558 RESID 118 (E): H 9.339 9.339 8.814 0.525 RESID 119 (H): N 113.514 113.514 118.330 -4.816 RESID 119 (H): HA 4.265 4.265 4.294 -0.029 RESID 119 (H): C 176.566 176.566 177.884 -1.318 RESID 119 (H): CA 58.917 58.917 59.251 -0.334 RESID 119 (H): CB 28.187 28.187 29.679 -1.492 RESID 119 (H): H 8.240 8.240 8.621 -0.381 RESID 120 (H): N 118.629 118.629 117.541 1.088 RESID 120 (H): HA 4.332 4.332 4.219 0.113 RESID 120 (H): C 179.713 179.713 177.445 2.268 RESID 120 (H): CA 60.310 60.310 58.400 1.910 RESID 120 (H): CB 32.233 32.233 30.080 2.153 RESID 120 (H): H 6.474 6.474 7.477 -1.003 RESID 121 (L): N 117.249 117.249 115.627 1.622 RESID 121 (L): HA 4.179 4.179 4.282 -0.103 RESID 121 (L): C 178.020 178.020 178.285 -0.265 RESID 121 (L): CA 57.924 57.924 57.150 0.774 RESID 121 (L): CB 42.577 42.577 41.781 0.797 RESID 121 (L): H 7.132 7.132 7.520 -0.388 RESID 122 (R): N 121.766 121.766 121.592 0.174 RESID 122 (R): HA 3.741 3.741 4.020 -0.279 RESID 122 (R): C 177.023 177.023 177.750 -0.727 RESID 122 (R): CA 60.508 60.508 59.711 0.797 RESID 122 (R): CB 30.256 30.256 29.704 0.552 RESID 122 (R): H 8.759 8.759 8.725 0.034 RESID 123 (D): N 116.299 116.299 117.961 -1.662 RESID 123 (D): HA 4.294 4.294 4.345 -0.051 RESID 123 (D): C 178.057 178.057 178.070 -0.013 RESID 123 (D): CA 57.076 57.076 56.839 0.237 RESID 123 (D): CB 40.572 40.572 40.668 -0.096 RESID 123 (D): H 8.423 8.423 7.851 0.572 RESID 124 (Y): N 115.172 115.172 120.443 -5.271 RESID 124 (Y): HA 4.338 4.338 4.156 0.182 RESID 124 (Y): C 177.688 177.688 178.054 -0.366 RESID 124 (Y): CA 61.660 61.660 61.405 0.255 RESID 124 (Y): CB 39.847 39.847 38.734 1.113 RESID 124 (Y): H 7.212 7.212 7.396 -0.184 RESID 125 (F): N 113.932 113.932 117.398 -3.466 RESID 125 (F): HA 4.515 4.515 4.344 0.171 RESID 125 (F): C 178.209 178.209 178.398 -0.189 RESID 125 (F): CA 63.404 63.404 61.061 2.343 RESID 125 (F): CB 38.614 38.614 38.482 0.132 RESID 125 (F): H 8.802 8.802 8.736 0.066 RESID 126 (E): N 120.515 120.515 119.356 1.159 RESID 126 (E): HA 4.884 4.884 4.459 0.425 RESID 126 (E): C 177.936 177.936 177.415 0.521 RESID 126 (E): CA 58.560 58.560 58.522 0.038 RESID 126 (E): CB 28.516 28.516 29.010 -0.494 RESID 126 (E): H 8.869 8.869 8.307 0.562 RESID 127 (Q): N 115.855 115.855 116.079 -0.224 RESID 127 (Q): HA 4.055 4.055 3.999 0.056 RESID 127 (Q): C 176.656 176.656 177.469 -0.813 RESID 127 (Q): CA 57.566 57.566 57.577 -0.011 RESID 127 (Q): CB 29.047 29.047 28.807 0.240 RESID 127 (Q): H 7.105 7.105 7.602 -0.497 RESID 128 (Y): N 116.626 116.626 116.516 0.110 RESID 128 (Y): HA 4.328 4.328 4.399 -0.071 RESID 128 (Y): C 175.596 175.596 175.542 0.054 RESID 128 (Y): CA 59.492 59.492 59.961 -0.469 RESID 128 (Y): CB 39.539 39.539 39.964 -0.425 RESID 128 (Y): H 7.950 7.950 7.973 -0.023 RESID 129 (G): N 107.386 107.386 102.456 4.930 RESID 129 (G): C 170.407 170.407 172.004 -1.597 RESID 129 (G): CA 44.819 44.819 45.259 -0.440 RESID 129 (G): H 7.492 7.492 7.632 -0.140 RESID 130 (K): N 117.786 117.786 122.013 -4.227 RESID 130 (K): HA 4.315 4.315 4.830 -0.515 RESID 130 (K): C 177.097 177.097 176.057 1.040 RESID 130 (K): CA 56.938 56.938 56.341 0.597 RESID 130 (K): CB 33.199 33.199 33.279 -0.080 RESID 130 (K): H 8.135 8.135 8.632 -0.497 RESID 131 (I): N 127.829 127.829 127.526 0.303 RESID 131 (I): HA 3.681 3.681 3.822 -0.141 RESID 131 (I): C 175.841 175.841 176.162 -0.321 RESID 131 (I): CA 61.625 61.625 60.884 0.741 RESID 131 (I): CB 40.441 40.441 38.893 1.548 RESID 131 (I): H 8.917 8.917 9.267 -0.350 RESID 132 (E): N 128.437 128.437 128.132 0.305 RESID 132 (E): HA 4.320 4.320 4.317 0.003 RESID 132 (E): C 176.192 176.192 175.608 0.584 RESID 132 (E): CA 57.816 57.816 57.939 -0.123 RESID 132 (E): CB 31.670 31.670 31.302 0.368 RESID 132 (E): H 9.136 9.136 8.759 0.377 RESID 133 (V): N 115.096 115.096 117.501 -2.405 RESID 133 (V): HA 4.316 4.316 4.300 0.016 RESID 133 (V): C 172.860 172.860 173.697 -0.837 RESID 133 (V): CA 61.258 61.258 61.030 0.228 RESID 133 (V): CB 35.526 35.526 35.541 -0.015 RESID 133 (V): H 7.272 7.272 7.456 -0.184 RESID 134 (I): N 126.870 126.870 125.609 1.261 RESID 134 (I): HA 4.464 4.464 4.359 0.105 RESID 134 (I): C 174.004 174.004 175.009 -1.005 RESID 134 (I): CA 60.904 60.904 60.404 0.500 RESID 134 (I): CB 40.408 40.408 39.287 1.121 RESID 134 (I): H 8.566 8.566 8.564 0.002 RESID 135 (E): N 128.037 128.037 128.841 -0.804 RESID 135 (E): HA 4.642 4.642 4.646 -0.004 RESID 135 (E): C 174.883 174.883 175.252 -0.369 RESID 135 (E): CA 54.640 54.640 55.328 -0.688 RESID 135 (E): CB 33.259 33.259 30.532 2.727 RESID 135 (E): H 9.019 9.019 8.615 0.404 RESID 136 (I): N 126.668 126.668 125.060 1.608 RESID 136 (I): HA 3.898 3.898 4.259 -0.361 RESID 136 (I): C 176.157 176.157 175.593 0.564 RESID 136 (I): CA 61.336 61.336 60.032 1.304 RESID 136 (I): CB 37.397 37.397 37.886 -0.490 RESID 136 (I): H 8.967 8.967 8.469 0.498 RESID 137 (M): N 126.115 126.115 127.726 -1.611 RESID 137 (M): HA 4.679 4.679 4.839 -0.160 RESID 137 (M): C 176.723 176.723 175.617 1.106 RESID 137 (M): CA 55.163 55.163 54.376 0.787 RESID 137 (M): CB 30.841 30.841 34.477 -3.636 RESID 137 (M): H 7.656 7.656 8.304 -0.648 RESID 138 (T): N 116.735 116.735 112.774 3.961 RESID 138 (T): HA 4.746 4.746 4.585 0.162 RESID 138 (T): C 173.642 173.642 173.591 0.051 RESID 138 (T): CA 60.385 60.385 60.046 0.339 RESID 138 (T): CB 72.028 72.028 70.368 1.660 RESID 138 (T): H 8.551 8.551 8.203 0.348 RESID 139 (D): N 123.899 123.899 121.505 2.394 RESID 139 (D): HA 4.677 4.677 4.552 0.125 RESID 139 (D): CA 53.728 53.728 53.842 -0.114 RESID 139 (D): CB 42.270 42.270 42.958 -0.688 RESID 139 (D): H 8.818 8.818 8.529 0.289 RESID 140 (R): HA 4.037 4.037 4.160 -0.123 RESID 140 (R): C 177.886 177.886 177.898 -0.012 RESID 140 (R): CB 29.886 29.886 30.325 -0.439 RESID 141 (G): N 107.951 107.951 106.871 1.080 RESID 141 (G): C 174.861 174.861 175.554 -0.693 RESID 141 (G): CA 46.490 46.490 45.786 0.704 RESID 141 (G): H 8.635 8.635 8.347 0.288 RESID 142 (S): N 114.044 114.044 116.745 -2.701 RESID 142 (S): HA 4.533 4.533 4.531 0.002 RESID 142 (S): C 176.080 176.080 175.278 0.802 RESID 142 (S): CA 58.429 58.429 57.856 0.573 RESID 142 (S): CB 65.439 65.439 64.321 1.118 RESID 142 (S): H 8.034 8.034 8.650 -0.616 RESID 143 (G): N 112.348 112.348 108.655 3.693 RESID 143 (G): C 173.949 173.949 173.882 0.067 RESID 143 (G): CA 45.703 45.703 45.467 0.236 RESID 143 (G): H 8.363 8.363 7.663 0.700 RESID 144 (K): N 119.966 119.966 118.808 1.158 RESID 144 (K): HA 4.273 4.273 4.417 -0.144 RESID 144 (K): C 176.969 176.969 176.267 0.702 RESID 144 (K): CA 56.145 56.145 54.325 1.820 RESID 144 (K): CB 33.378 33.378 33.235 0.143 RESID 144 (K): H 7.786 7.786 7.808 -0.022 RESID 145 (K): N 123.668 123.668 121.326 2.342 RESID 145 (K): HA 4.187 4.187 4.255 -0.068 RESID 145 (K): C 177.498 177.498 175.461 2.037 RESID 145 (K): CA 57.392 57.392 56.366 1.026 RESID 145 (K): CB 32.577 32.577 31.189 1.388 RESID 145 (K): H 8.968 8.968 8.748 0.220 RESID 146 (R): N 119.700 119.700 119.721 -0.021 RESID 146 (R): HA 4.294 4.294 4.451 -0.157 RESID 146 (R): CA 56.365 56.365 54.878 1.487 RESID 146 (R): CB 30.786 30.786 33.138 -2.352 RESID 146 (R): H 8.095 8.095 7.730 0.365 RESID 147 (G): N 110.572 110.572 107.734 2.838 RESID 147 (G): C 173.384 173.384 172.829 0.555 RESID 147 (G): CA 45.440 45.440 46.273 -0.833 RESID 147 (G): H 8.401 8.401 8.852 -0.451 RESID 148 (F): N 114.199 114.199 116.206 -2.007 RESID 148 (F): HA 5.194 5.194 5.344 -0.150 RESID 148 (F): C 172.409 172.409 172.803 -0.394 RESID 148 (F): CA 55.282 55.282 55.866 -0.584 RESID 148 (F): CB 41.869 41.869 40.795 1.074 RESID 148 (F): H 7.255 7.255 7.057 0.198 RESID 149 (A): N 121.427 121.427 120.977 0.450 RESID 149 (A): HA 4.966 4.966 4.850 0.116 RESID 149 (A): C 174.084 174.084 174.275 -0.191 RESID 149 (A): CA 49.755 49.755 50.709 -0.954 RESID 149 (A): CB 25.094 25.094 22.761 2.333 RESID 149 (A): H 8.786 8.786 8.759 0.027 RESID 150 (F): N 114.425 114.425 115.810 -1.385 RESID 150 (F): HA 5.874 5.874 5.475 0.399 RESID 150 (F): C 176.196 176.196 174.678 1.518 RESID 150 (F): CA 56.070 56.070 56.853 -0.783 RESID 150 (F): CB 43.251 43.251 44.376 -1.125 RESID 150 (F): H 8.689 8.689 9.003 -0.314 RESID 151 (V): N 122.489 122.489 120.792 1.697 RESID 151 (V): HA 4.375 4.375 4.426 -0.051 RESID 151 (V): C 173.932 173.932 174.717 -0.785 RESID 151 (V): CA 61.454 61.454 61.376 0.078 RESID 151 (V): CB 33.869 33.869 35.394 -1.525 RESID 151 (V): H 8.559 8.559 8.631 -0.072 RESID 152 (T): N 123.112 123.112 122.861 0.251 RESID 152 (T): HA 4.995 4.995 4.892 0.103 RESID 152 (T): C 174.047 174.047 173.728 0.319 RESID 152 (T): CA 61.931 61.931 62.632 -0.701 RESID 152 (T): CB 69.689 69.689 69.775 -0.086 RESID 152 (T): H 8.723 8.723 8.838 -0.115 RESID 153 (F): N 127.746 127.746 126.885 0.861 RESID 153 (F): HA 4.840 4.840 4.722 0.118 RESID 153 (F): C 174.720 174.720 175.009 -0.289 RESID 153 (F): CA 58.098 58.098 58.168 -0.070 RESID 153 (F): CB 41.706 41.706 41.760 -0.054 RESID 153 (F): H 9.368 9.368 9.290 0.078 RESID 154 (D): N 118.371 118.371 119.463 -1.092 RESID 154 (D): HA 4.486 4.486 4.710 -0.224 RESID 154 (D): C 175.668 175.668 175.508 0.160 RESID 154 (D): CA 56.114 56.114 56.229 -0.115 RESID 154 (D): CB 42.576 42.576 42.625 -0.049 RESID 154 (D): H 8.196 8.196 8.769 -0.573 RESID 155 (D): N 117.144 117.144 115.888 1.256 RESID 155 (D): HA 4.909 4.909 4.879 0.030 RESID 155 (D): C 176.392 176.392 175.974 0.418 RESID 155 (D): CA 52.615 52.615 52.544 0.071 RESID 155 (D): CB 44.471 44.471 44.178 0.293 RESID 155 (D): H 8.323 8.323 7.931 0.392 RESID 156 (H): N 121.508 121.508 119.330 2.178 RESID 156 (H): HA 4.336 4.336 4.626 -0.290 RESID 156 (H): C 176.855 176.855 176.466 0.389 RESID 156 (H): CA 58.593 58.593 57.735 0.858 RESID 156 (H): CB 29.703 29.703 30.410 -0.707 RESID 156 (H): H 8.492 8.492 8.698 -0.206 RESID 157 (D): N 122.539 122.539 119.752 2.787 RESID 157 (D): HA 4.254 4.254 4.114 0.140 RESID 157 (D): C 178.233 178.233 177.659 0.574 RESID 157 (D): CA 57.047 57.047 57.483 -0.436 RESID 157 (D): CB 40.875 40.875 39.879 0.996 RESID 157 (D): H 8.345 8.345 8.123 0.222 RESID 158 (S): N 113.623 113.623 114.618 -0.995 RESID 158 (S): HA 3.899 3.899 4.199 -0.300 RESID 158 (S): C 174.750 174.750 175.746 -0.996 RESID 158 (S): CA 61.914 61.914 60.734 1.180 RESID 158 (S): CB 63.088 63.088 62.650 0.438 RESID 158 (S): H 7.424 7.424 7.644 -0.220 RESID 159 (V): N 118.448 118.448 122.706 -4.258 RESID 159 (V): HA 2.913 2.913 3.347 -0.434 RESID 159 (V): C 177.269 177.269 177.215 0.054 RESID 159 (V): CA 66.512 66.512 66.140 0.372 RESID 159 (V): CB 31.395 31.395 31.224 0.171 RESID 159 (V): H 6.484 6.484 6.851 -0.367 RESID 160 (D): N 119.064 119.064 119.091 -0.027 RESID 160 (D): HA 4.275 4.275 4.377 -0.102 RESID 160 (D): C 178.284 178.284 178.487 -0.203 RESID 160 (D): CA 57.798 57.798 57.231 0.567 RESID 160 (D): CB 40.288 40.288 40.957 -0.669 RESID 160 (D): H 7.663 7.663 8.234 -0.571 RESID 161 (K): N 116.568 116.568 118.815 -2.247 RESID 161 (K): HA 4.030 4.030 4.131 -0.101 RESID 161 (K): C 178.205 178.205 178.174 0.031 RESID 161 (K): CA 58.796 58.796 58.957 -0.161 RESID 161 (K): CB 33.298 33.298 32.520 0.778 RESID 161 (K): H 7.465 7.465 7.380 0.085 RESID 162 (I): N 119.457 119.457 117.465 1.992 RESID 162 (I): HA 3.241 3.241 3.658 -0.417 RESID 162 (I): C 179.129 179.129 177.863 1.266 RESID 162 (I): CA 65.201 65.201 64.016 1.185 RESID 162 (I): CB 39.170 39.170 38.286 0.884 RESID 162 (I): H 7.367 7.367 6.967 0.400 RESID 163 (V): N 109.705 109.705 117.228 -7.523 RESID 163 (V): HA 4.093 4.093 4.011 0.082 RESID 163 (V): C 176.685 176.685 177.015 -0.330 RESID 163 (V): CA 64.137 64.137 64.218 -0.081 RESID 163 (V): CB 30.720 30.720 30.496 0.224 RESID 163 (V): H 7.814 7.814 7.776 0.038 RESID 164 (I): N 118.885 118.885 119.818 -0.933 RESID 164 (I): HA 3.968 3.968 3.762 0.206 RESID 164 (I): C 176.006 176.006 176.162 -0.156 RESID 164 (I): CA 63.328 63.328 64.052 -0.724 RESID 164 (I): CB 38.136 38.136 37.998 0.138 RESID 164 (I): H 6.979 6.979 7.379 -0.400 RESID 165 (Q): N 120.509 120.509 117.605 2.904 RESID 165 (Q): HA 4.472 4.472 4.431 0.041 RESID 165 (Q): C 174.808 174.808 175.218 -0.410 RESID 165 (Q): CA 54.743 54.743 54.620 0.123 RESID 165 (Q): CB 30.183 30.183 29.086 1.097 RESID 165 (Q): H 7.490 7.490 7.821 -0.331 RESID 166 (K): N 122.953 122.953 124.153 -1.200 RESID 166 (K): HA 3.992 3.992 3.909 0.083 RESID 166 (K): C 175.496 175.496 175.729 -0.233 RESID 166 (K): CA 59.718 59.718 59.245 0.473 RESID 166 (K): CB 33.115 33.115 33.020 0.095 RESID 166 (K): H 8.085 8.085 8.752 -0.667 RESID 167 (Y): N 114.210 114.210 115.181 -0.971 RESID 167 (Y): HA 5.457 5.457 5.562 -0.105 RESID 167 (Y): C 175.593 175.593 176.063 -0.470 RESID 167 (Y): CA 56.417 56.417 56.677 -0.260 RESID 167 (Y): CB 40.057 40.057 41.364 -1.307 RESID 167 (Y): H 7.740 7.740 7.813 -0.073 RESID 168 (H): N 122.617 122.617 121.879 0.738 RESID 168 (H): HA 4.526 4.526 5.076 -0.550 RESID 168 (H): C 174.213 174.213 174.418 -0.205 RESID 168 (H): CA 55.233 55.233 55.268 -0.035 RESID 168 (H): CB 34.906 34.906 34.650 0.256 RESID 168 (H): H 9.035 9.035 9.475 -0.440 RESID 169 (T): N 121.981 121.981 119.379 2.602 RESID 169 (T): HA 4.722 4.722 5.157 -0.435 RESID 169 (T): C 172.973 172.973 173.434 -0.461 RESID 169 (T): CA 61.620 61.620 61.793 -0.173 RESID 169 (T): CB 68.692 68.692 69.487 -0.795 RESID 169 (T): H 8.784 8.784 8.851 -0.067 RESID 170 (V): N 125.540 125.540 127.659 -2.119 RESID 170 (V): HA 3.751 3.751 4.103 -0.352 RESID 170 (V): C 175.997 175.997 174.926 1.071 RESID 170 (V): CA 60.770 60.770 59.972 0.798 RESID 170 (V): CB 34.216 34.216 33.263 0.953 RESID 170 (V): H 8.268 8.268 8.494 -0.226 RESID 171 (N): N 126.811 126.811 128.127 -1.316 RESID 171 (N): HA 4.065 4.065 4.426 -0.361 RESID 171 (N): C 174.266 174.266 175.026 -0.760 RESID 171 (N): CA 53.184 53.184 53.794 -0.610 RESID 171 (N): CB 37.436 37.436 37.428 0.007 RESID 171 (N): H 9.437 9.437 9.180 0.257 RESID 172 (G): N 100.629 100.629 101.142 -0.513 RESID 172 (G): C 173.335 173.335 173.905 -0.570 RESID 172 (G): CA 45.154 45.154 45.174 -0.020 RESID 172 (G): H 8.194 8.194 8.293 -0.099 RESID 173 (H): N 119.555 119.555 122.020 -2.465 RESID 173 (H): HA 4.860 4.860 4.581 0.279 RESID 173 (H): CA 53.723 53.723 56.026 -2.303 RESID 173 (H): CB 31.589 31.589 29.386 2.203 RESID 173 (H): H 7.657 7.657 7.889 -0.232 RESID 174 (N): N 122.936 122.936 124.066 -1.130 RESID 174 (N): HA 4.794 4.794 5.329 -0.535 RESID 174 (N): C 174.918 174.918 174.707 0.211 RESID 174 (N): CA 53.748 53.748 52.824 0.924 RESID 174 (N): CB 38.185 38.185 39.412 -1.227 RESID 174 (N): H 8.828 8.828 8.452 0.376 RESID 175 (C): N 126.425 126.425 117.834 8.591 RESID 175 (C): HA 4.872 4.872 5.206 -0.334 RESID 175 (C): C 173.853 173.853 173.386 0.467 RESID 175 (C): CA 59.380 59.380 56.432 2.947 RESID 175 (C): CB 29.966 29.966 31.364 -1.398 RESID 175 (C): H 9.078 9.078 9.186 -0.108 RESID 176 (E): N 124.488 124.488 122.304 2.184 RESID 176 (E): HA 4.661 4.661 4.969 -0.308 RESID 176 (E): C 175.343 175.343 175.183 0.160 RESID 176 (E): CA 55.296 55.296 54.947 0.349 RESID 176 (E): CB 31.550 31.550 31.279 0.271 RESID 176 (E): H 8.161 8.161 9.039 -0.878 RESID 177 (V): N 122.521 122.521 126.214 -3.693 RESID 177 (V): HA 5.628 5.628 5.494 0.134 RESID 177 (V): C 175.720 175.720 174.458 1.262 RESID 177 (V): CA 59.713 59.713 60.327 -0.614 RESID 177 (V): CB 34.523 34.523 34.563 -0.040 RESID 177 (V): H 8.684 8.684 8.705 -0.021 RESID 178 (R): N 119.915 119.915 123.399 -3.484 RESID 178 (R): HA 4.746 4.746 4.686 0.060 RESID 178 (R): C 175.689 175.689 174.405 1.284 RESID 178 (R): CA 54.212 54.212 54.417 -0.205 RESID 178 (R): CB 34.184 34.184 33.169 1.015 RESID 178 (R): H 8.701 8.701 8.467 0.234 RESID 179 (K): N 121.001 121.001 121.337 -0.336 RESID 179 (K): HA 4.098 4.098 4.329 -0.231 RESID 179 (K): C 176.026 176.026 176.227 -0.201 RESID 179 (K): CA 59.027 59.027 56.458 2.569 RESID 179 (K): CB 33.377 33.377 31.452 1.925 RESID 179 (K): H 8.990 8.990 8.542 0.448 RESID 180 (A): N 126.810 126.810 128.924 -2.114 RESID 180 (A): HA 4.565 4.565 4.721 -0.156 RESID 180 (A): C 175.318 175.318 176.149 -0.831 RESID 180 (A): CA 51.432 51.432 51.325 0.107 RESID 180 (A): CB 19.201 19.201 19.844 -0.643 RESID 180 (A): H 8.378 8.378 8.527 -0.149 RESID 181 (L): N 122.300 122.300 124.081 -1.781 RESID 181 (L): HA 4.401 4.401 4.452 -0.051 RESID 181 (L): CA 54.737 54.737 53.789 0.948 RESID 181 (L): CB 43.199 43.199 43.135 0.064 RESID 181 (L): H 8.001 8.001 8.373 -0.372 RESID 182 (S): HA 4.406 4.406 4.369 0.037 RESID 182 (S): CA 58.100 58.100 57.747 0.353 RESID 182 (S): CB 64.440 64.440 64.846 -0.406 RESID 183 (K): HA 4.101 4.101 4.019 0.082 RESID 183 (K): C 177.343 177.343 178.133 -0.790 RESID 183 (K): CA 57.744 57.744 58.869 -1.125 RESID 183 (K): CB 32.586 32.586 32.294 0.292 RESID 184 (Q): N 120.056 120.056 117.500 2.556 RESID 184 (Q): HA 4.167 4.167 4.062 0.105 RESID 184 (Q): C 176.718 176.718 178.360 -1.642 RESID 184 (Q): CA 56.981 56.981 59.239 -2.258 RESID 184 (Q): CB 28.990 28.990 28.148 0.842 RESID 184 (Q): H 8.320 8.320 8.424 -0.104 RESID 185 (E): N 121.610 121.610 119.774 1.836 RESID 185 (E): HA 4.132 4.132 4.126 0.006 RESID 185 (E): C 177.117 177.117 178.756 -1.639 RESID 185 (E): CA 57.234 57.234 58.491 -1.257 RESID 185 (E): CB 30.235 30.235 29.222 1.013 RESID 185 (E): H 8.143 8.143 7.735 0.408 RESID 186 (M): N 120.092 120.092 117.900 2.192 RESID 186 (M): HA 4.289 4.289 4.220 0.069 RESID 186 (M): C 176.438 176.438 177.662 -1.224 RESID 186 (M): CA 56.069 56.069 58.219 -2.150 RESID 186 (M): CB 32.847 32.847 32.874 -0.027 RESID 186 (M): H 8.195 8.195 7.932 0.263 RESID 187 (A): N 124.104 124.104 118.245 5.859 RESID 187 (A): HA 4.297 4.297 4.392 -0.095 RESID 187 (A): C 178.107 178.107 177.171 0.936 RESID 187 (A): CA 52.912 52.912 52.227 0.685 RESID 187 (A): CB 19.060 19.060 19.396 -0.336 RESID 187 (A): H 8.060 8.060 7.796 0.264 RESID 188 (S): N 114.374 114.374 113.105 1.269 RESID 188 (S): HA 4.357 4.357 4.089 0.268 RESID 188 (S): C 174.757 174.757 173.977 0.780 RESID 188 (S): CA 58.598 58.598 58.864 -0.266 RESID 188 (S): CB 63.734 63.734 61.379 2.355 RESID 188 (S): H 8.173 8.173 7.412 0.761 RESID 189 (A): N 125.637 125.637 123.265 2.372 RESID 189 (A): HA 4.246 4.246 4.370 -0.124 RESID 189 (A): CA 53.015 53.015 52.249 0.766 RESID 189 (A): CB 19.069 19.069 19.982 -0.912 RESID 189 (A): H 8.207 8.207 8.209 -0.002 N HA C CA CB H RESID 6 (S): 0.571 -0.515 ----- -0.600 -0.123 -0.017 RESID 7 (P): ----- -0.240 0.973 0.620 -0.593 ----- RESID 8 (K): 3.798 -0.143 1.041 0.056 0.650 -0.036 RESID 9 (E): -0.938 -0.054 ----- 0.630 0.102 0.287 RESID 10 (P): ----- -0.102 -0.677 1.209 0.012 ----- RESID 11 (E): 1.287 -0.235 0.197 -0.354 1.287 -0.188 RESID 12 (Q): 0.219 -0.217 -0.411 0.428 -0.006 0.091 RESID 13 (L): -2.599 -0.187 0.425 0.141 -0.238 -0.404 RESID 14 (R): 2.407 -0.103 -2.817 0.291 -1.264 0.027 RESID 15 (K): -2.066 -0.026 ----- 0.098 0.345 -1.070 RESID 16 (L): 2.660 -0.141 0.688 0.152 -0.632 0.648 RESID 17 (F): -1.196 -0.659 0.350 1.139 -0.711 -0.338 RESID 18 (I): -1.131 -0.259 -1.044 1.212 -0.066 -0.200 RESID 19 (G): 0.360 ----- 0.549 0.467 ----- -0.700 RESID 20 (G): -3.310 ----- 1.211 1.445 ----- 0.423 RESID 21 (L): -4.651 -0.257 1.728 -0.283 0.249 -0.541 RESID 22 (S): -1.845 -0.340 2.551 -0.053 -1.606 0.845 RESID 23 (F): 7.276 -0.198 -0.024 0.199 -1.955 0.118 RESID 24 (E): -0.688 -0.172 1.541 1.464 -0.341 0.681 RESID 25 (T): 1.268 -0.409 -0.577 1.461 -0.780 -0.048 RESID 26 (T): 2.801 -0.075 -0.536 -0.334 0.600 0.462 RESID 27 (D): -0.813 -0.434 0.282 1.070 -0.506 0.081 RESID 28 (E): -2.656 -0.078 0.332 1.043 -0.010 -0.379 RESID 29 (S): 4.041 -0.037 1.408 0.364 ----- 0.731 RESID 30 (L): 2.467 -0.101 0.606 0.271 0.727 0.020 RESID 31 (R): 2.135 -0.031 -0.489 -0.673 0.507 -0.464 RESID 32 (S): -0.656 -0.044 0.462 -0.922 -0.117 0.364 RESID 33 (H): -4.790 -0.005 -0.101 0.663 0.454 -0.471 RESID 34 (F): -5.291 -0.232 0.817 2.278 -0.662 -0.105 RESID 35 (E): 4.074 0.507 -1.220 -0.244 -0.607 0.543 RESID 36 (Q): -0.873 -0.245 -0.796 0.505 -0.506 -0.606 RESID 37 (W): -2.461 -0.380 -2.908 3.144 -2.268 -0.961 RESID 38 (G): -0.126 ----- -0.789 -0.101 ----- -0.395 RESID 39 (T): -2.026 -0.044 -0.327 -1.696 0.760 -0.011 RESID 40 (L): -1.706 0.352 1.141 -1.035 -0.363 0.264 RESID 41 (T): 3.178 -0.110 0.510 -0.127 -2.187 0.006 RESID 42 (D): -0.309 -0.223 1.043 0.193 -0.298 -0.229 RESID 43 (C): 0.567 -0.438 -0.372 1.359 -4.291 0.023 RESID 44 (V): -0.261 0.072 -0.245 -0.350 0.538 -0.113 RESID 45 (V): -2.970 -0.221 1.468 0.166 0.638 -0.171 RESID 46 (M): -0.347 0.180 0.570 0.351 1.159 0.280 RESID 47 (R): -2.251 0.073 ----- -0.163 1.650 0.344 RESID 48 (D): 3.303 -0.115 -0.092 -0.231 0.665 0.164 RESID 49 (P): ----- 0.047 -0.905 -0.113 -0.012 ----- RESID 50 (N): -1.800 0.043 -0.255 -0.667 -0.105 -0.546 RESID 51 (T): -1.149 -0.188 1.138 -0.274 0.728 0.613 RESID 52 (K): -1.006 -0.073 -0.160 0.850 -0.371 -0.117 RESID 53 (R): 2.125 -0.179 1.258 3.180 0.146 0.529 RESID 54 (S): 1.452 -0.000 0.403 0.188 0.362 1.142 RESID 55 (R): -4.523 0.039 1.122 0.378 0.973 0.215 RESID 56 (G): 0.148 ----- -1.623 0.263 ----- 1.161 RESID 57 (F): -2.324 -0.231 -0.271 0.154 0.938 -0.191 RESID 58 (G): 0.296 ----- -1.192 0.745 ----- 0.072 RESID 59 (F): -0.192 0.051 0.696 0.248 0.143 0.326 RESID 60 (V): -1.260 -0.247 -1.822 -1.145 1.187 -0.171 RESID 61 (T): -3.211 0.211 -0.032 -0.957 0.295 -0.717 RESID 62 (Y): -1.282 0.379 -0.308 -0.384 2.053 -0.863 RESID 63 (A): 0.584 -0.462 1.073 2.377 -1.071 0.032 RESID 64 (T): -5.578 0.032 0.123 -1.602 0.905 0.253 RESID 65 (V): -2.942 -0.058 0.618 0.502 -0.822 -0.453 RESID 66 (E): 2.239 0.196 1.173 0.398 0.017 -0.216 RESID 67 (E): 2.126 -0.175 -1.550 0.901 0.064 -0.074 RESID 68 (V): -1.777 0.037 0.909 -0.299 -0.701 -0.178 RESID 69 (D): -0.821 -0.091 0.615 -0.335 -0.935 -0.115 RESID 70 (A): 1.715 0.032 1.491 0.041 -0.194 -0.213 RESID 71 (A): 2.883 -0.851 2.493 0.903 -0.739 1.018 RESID 72 (M): 0.893 0.222 1.528 -1.805 -1.884 0.325 RESID 73 (N): 2.960 0.056 -1.733 -0.720 -0.372 -0.268 RESID 74 (A): 1.363 0.033 -1.550 0.014 0.232 -0.371 RESID 75 (R): -3.475 -0.568 ----- -0.500 -0.239 -0.420 RESID 76 (P): ----- -0.087 -0.123 -0.999 1.943 ----- RESID 77 (H): 5.523 -0.342 -0.500 0.745 -1.341 1.059 RESID 78 (K): 2.236 -0.295 0.579 -0.983 -1.292 -0.327 RESID 79 (V): -0.903 0.219 0.909 -0.594 -0.133 0.506 RESID 80 (D): 2.676 -0.105 -0.545 0.742 -0.240 0.436 RESID 81 (G): -2.866 ----- 0.160 0.116 ----- -0.090 RESID 82 (R): 0.755 -0.004 -0.066 -1.360 -0.862 0.104 RESID 83 (V): -1.666 0.192 1.132 0.220 -0.690 0.029 RESID 84 (V): -2.041 -0.248 0.423 0.108 -1.994 -0.065 RESID 85 (E): -1.997 0.137 ----- 0.652 -0.484 -0.329 RESID 86 (P): ----- 0.470 -0.070 -1.266 0.073 ----- RESID 87 (K): 0.342 -0.375 -0.124 0.825 0.289 0.530 RESID 88 (R): 2.088 0.007 0.676 1.503 -0.277 0.099 RESID 89 (A): -4.749 -0.158 0.435 1.055 0.250 0.271 RESID 90 (V): -8.477 0.279 -0.506 -2.318 1.387 0.005 RESID 91 (S): -1.983 -0.168 ----- 1.335 -0.739 -0.802 RESID 92 (R): ----- 0.154 -1.632 -2.575 0.909 -0.275 RESID 93 (E): 2.560 0.082 -0.345 -1.719 0.807 0.010 RESID 94 (D): 5.121 0.109 -0.744 -0.897 1.162 0.014 RESID 95 (S): 1.278 0.174 -1.190 -0.500 1.317 0.341 RESID 96 (Q): 0.984 0.138 -0.534 -0.845 0.450 0.808 RESID 97 (R): 2.844 0.081 ----- 1.325 1.089 0.532 RESID 98 (P): ----- 0.039 0.722 0.300 0.108 ----- RESID 99 (G): -2.153 ----- -0.189 0.148 ----- 0.016 RESID 100 (A): 1.423 0.304 ----- -1.052 0.251 0.376 RESID 101 (H): ----- -0.023 0.846 1.435 0.938 ----- RESID 102 (L): 2.720 -0.255 0.021 0.179 -0.130 0.124 RESID 103 (T): -3.257 0.262 0.342 -2.046 1.089 -0.304 RESID 104 (V): -4.366 -0.006 -0.099 0.829 0.172 0.092 RESID 105 (K): -3.551 0.033 -2.152 0.175 0.182 0.006 RESID 106 (K): 2.399 0.098 -0.592 -0.267 1.538 -0.580 RESID 107 (I): -2.947 -0.111 0.173 -0.032 -0.465 0.236 RESID 108 (F): -0.827 -0.137 0.095 0.350 -0.037 0.074 RESID 109 (V): -0.071 -0.152 0.146 0.214 0.006 0.192 RESID 110 (G): 0.416 ----- 0.953 0.457 ----- 0.649 RESID 111 (G): -3.296 ----- ----- 1.337 ----- -0.148 RESID 116 (T): ----- -0.299 -0.082 1.694 ----- ----- RESID 117 (E): 6.392 0.213 1.218 -0.224 1.543 3.287 RESID 118 (E): -1.167 -0.255 1.836 0.895 -0.558 0.525 RESID 119 (H): -4.816 -0.029 -1.318 -0.334 -1.492 -0.381 RESID 120 (H): 1.088 0.113 2.268 1.910 2.153 -1.003 RESID 121 (L): 1.622 -0.103 -0.265 0.774 0.797 -0.388 RESID 122 (R): 0.174 -0.279 -0.727 0.797 0.552 0.034 RESID 123 (D): -1.662 -0.051 -0.013 0.237 -0.096 0.572 RESID 124 (Y): -5.271 0.182 -0.366 0.255 1.113 -0.184 RESID 125 (F): -3.466 0.171 -0.189 2.343 0.132 0.066 RESID 126 (E): 1.159 0.425 0.521 0.038 -0.494 0.562 RESID 127 (Q): -0.224 0.056 -0.813 -0.011 0.240 -0.497 RESID 128 (Y): 0.110 -0.071 0.054 -0.469 -0.425 -0.023 RESID 129 (G): 4.930 ----- -1.597 -0.440 ----- -0.140 RESID 130 (K): -4.227 -0.515 1.040 0.597 -0.080 -0.497 RESID 131 (I): 0.303 -0.141 -0.321 0.741 1.548 -0.350 RESID 132 (E): 0.305 0.003 0.584 -0.123 0.368 0.377 RESID 133 (V): -2.405 0.016 -0.837 0.228 -0.015 -0.184 RESID 134 (I): 1.261 0.105 -1.005 0.500 1.121 0.002 RESID 135 (E): -0.804 -0.004 -0.369 -0.688 2.727 0.404 RESID 136 (I): 1.608 -0.361 0.564 1.304 -0.490 0.498 RESID 137 (M): -1.611 -0.160 1.106 0.787 -3.636 -0.648 RESID 138 (T): 3.961 0.162 0.051 0.339 1.660 0.348 RESID 139 (D): 2.394 0.125 ----- -0.114 -0.688 0.289 RESID 140 (R): ----- -0.123 -0.012 ----- -0.439 ----- RESID 141 (G): 1.080 ----- -0.693 0.704 ----- 0.288 RESID 142 (S): -2.701 0.002 0.802 0.573 1.118 -0.616 RESID 143 (G): 3.693 ----- 0.067 0.236 ----- 0.700 RESID 144 (K): 1.158 -0.144 0.702 1.820 0.143 -0.022 RESID 145 (K): 2.342 -0.068 2.037 1.026 1.388 0.220 RESID 146 (R): -0.021 -0.157 ----- 1.487 -2.352 0.365 RESID 147 (G): 2.838 ----- 0.555 -0.833 ----- -0.451 RESID 148 (F): -2.007 -0.150 -0.394 -0.584 1.074 0.198 RESID 149 (A): 0.450 0.116 -0.191 -0.954 2.333 0.027 RESID 150 (F): -1.385 0.399 1.518 -0.783 -1.125 -0.314 RESID 151 (V): 1.697 -0.051 -0.785 0.078 -1.525 -0.072 RESID 152 (T): 0.251 0.103 0.319 -0.701 -0.086 -0.115 RESID 153 (F): 0.861 0.118 -0.289 -0.070 -0.054 0.078 RESID 154 (D): -1.092 -0.224 0.160 -0.115 -0.049 -0.573 RESID 155 (D): 1.256 0.030 0.418 0.071 0.293 0.392 RESID 156 (H): 2.178 -0.290 0.389 0.858 -0.707 -0.206 RESID 157 (D): 2.787 0.140 0.574 -0.436 0.996 0.222 RESID 158 (S): -0.995 -0.300 -0.996 1.180 0.438 -0.220 RESID 159 (V): -4.258 -0.434 0.054 0.372 0.171 -0.367 RESID 160 (D): -0.027 -0.102 -0.203 0.567 -0.669 -0.571 RESID 161 (K): -2.247 -0.101 0.031 -0.161 0.778 0.085 RESID 162 (I): 1.992 -0.417 1.266 1.185 0.884 0.400 RESID 163 (V): -7.523 0.082 -0.330 -0.081 0.224 0.038 RESID 164 (I): -0.933 0.206 -0.156 -0.724 0.138 -0.400 RESID 165 (Q): 2.904 0.041 -0.410 0.123 1.097 -0.331 RESID 166 (K): -1.200 0.083 -0.233 0.473 0.095 -0.667 RESID 167 (Y): -0.971 -0.105 -0.470 -0.260 -1.307 -0.073 RESID 168 (H): 0.738 -0.550 -0.205 -0.035 0.256 -0.440 RESID 169 (T): 2.602 -0.435 -0.461 -0.173 -0.795 -0.067 RESID 170 (V): -2.119 -0.352 1.071 0.798 0.953 -0.226 RESID 171 (N): -1.316 -0.361 -0.760 -0.610 0.007 0.257 RESID 172 (G): -0.513 ----- -0.570 -0.020 ----- -0.099 RESID 173 (H): -2.465 0.279 ----- -2.303 2.203 -0.232 RESID 174 (N): -1.130 -0.535 0.211 0.924 -1.227 0.376 RESID 175 (C): 8.591 -0.334 0.467 2.947 -1.398 -0.108 RESID 176 (E): 2.184 -0.308 0.160 0.349 0.271 -0.878 RESID 177 (V): -3.693 0.134 1.262 -0.614 -0.040 -0.021 RESID 178 (R): -3.484 0.060 1.284 -0.205 1.015 0.234 RESID 179 (K): -0.336 -0.231 -0.201 2.569 1.925 0.448 RESID 180 (A): -2.114 -0.156 -0.831 0.107 -0.643 -0.149 RESID 181 (L): -1.781 -0.051 ----- 0.948 0.064 -0.372 RESID 182 (S): ----- 0.037 ----- 0.353 -0.406 ----- RESID 183 (K): ----- 0.082 -0.790 -1.125 0.292 ----- RESID 184 (Q): 2.556 0.105 -1.642 -2.258 0.842 -0.104 RESID 185 (E): 1.836 0.006 -1.639 -1.257 1.013 0.408 RESID 186 (M): 2.192 0.069 -1.224 -2.150 -0.027 0.263 RESID 187 (A): 5.859 -0.095 0.936 0.685 -0.336 0.264 RESID 188 (S): 1.269 0.268 0.780 -0.266 2.355 0.761 RESID 189 (A): 2.372 -0.124 ----- 0.766 -0.912 -0.002 DATA CS_STAT_INFO N RMS: 2.739 ppm Count: 169 Average Difference: 0.109 +/- 2.745 ppm DATA CS_STAT_INFO HA RMS: 0.263 ppm Count: 195 Average Difference: 0.054 +/- 0.258 ppm DATA CS_STAT_INFO C RMS: 0.955 ppm Count: 165 Average Difference: -0.072 +/- 0.955 ppm DATA CS_STAT_INFO CA RMS: 1.008 ppm Count: 180 Average Difference: -0.170 +/- 0.996 ppm DATA CS_STAT_INFO CB RMS: 1.055 ppm Count: 165 Average Difference: -0.054 +/- 1.057 ppm DATA CS_STAT_INFO HN RMS: 0.491 ppm Count: 170 Average Difference: -0.026 +/- 0.491 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 5 (E): N 122.509 122.509 123.648 -1.139 RESID 5 (E): HA 4.345 4.345 4.426 -0.081 RESID 5 (E): C 176.240 176.240 175.496 0.744 RESID 5 (E): CA 56.190 56.190 56.398 -0.208 RESID 5 (E): CB 30.611 30.611 30.955 -0.344 RESID 5 (E): H 8.321 8.321 8.766 -0.445 RESID 6 (S): N 118.728 118.728 120.343 -1.615 RESID 6 (S): HA 4.342 4.342 4.489 -0.147 RESID 6 (S): CA 56.305 56.305 56.795 -0.490 RESID 6 (S): CB 63.241 63.241 63.397 -0.156 RESID 6 (S): H 8.349 8.349 8.436 -0.087 RESID 7 (P): HA 4.427 4.427 4.676 -0.249 RESID 7 (P): C 177.027 177.027 176.143 0.884 RESID 7 (P): CA 63.271 63.271 62.614 0.657 RESID 7 (P): CB 32.111 32.111 32.994 -0.883 RESID 8 (K): N 121.819 121.819 118.238 3.581 RESID 8 (K): HA 4.290 4.290 4.333 -0.043 RESID 8 (K): C 177.015 177.015 175.696 1.319 RESID 8 (K): CA 56.455 56.455 56.100 0.355 RESID 8 (K): CB 33.341 33.341 32.553 0.788 RESID 8 (K): H 8.445 8.445 8.257 0.188 RESID 9 (E): N 121.243 121.243 123.334 -2.091 RESID 9 (E): HA 4.606 4.606 4.431 0.175 RESID 9 (E): CA 54.480 54.480 55.048 -0.568 RESID 9 (E): CB 29.572 29.572 28.793 0.779 RESID 9 (E): H 8.313 8.313 8.140 0.173 RESID 10 (P): HA 4.335 4.335 4.354 -0.019 RESID 10 (P): C 177.491 177.491 177.786 -0.295 RESID 10 (P): CA 63.587 63.587 62.657 0.930 RESID 10 (P): CB 32.374 32.374 32.785 -0.411 RESID 11 (E): N 123.071 123.071 121.498 1.573 RESID 11 (E): HA 3.686 3.686 3.909 -0.223 RESID 11 (E): C 177.984 177.984 178.034 -0.050 RESID 11 (E): CA 59.651 59.651 59.917 -0.266 RESID 11 (E): CB 29.819 29.819 28.806 1.013 RESID 11 (E): H 8.692 8.692 9.021 -0.329 RESID 12 (Q): N 116.079 116.079 117.305 -1.226 RESID 12 (Q): HA 3.979 3.979 4.159 -0.180 RESID 12 (Q): C 177.579 177.579 176.708 0.871 RESID 12 (Q): CA 58.526 58.526 57.913 0.613 RESID 12 (Q): CB 28.112 28.112 27.818 0.294 RESID 12 (Q): H 8.647 8.647 8.226 0.421 RESID 13 (L): N 116.530 116.530 117.190 -0.660 RESID 13 (L): HA 4.264 4.264 4.441 -0.177 RESID 13 (L): C 177.080 177.080 178.063 -0.983 RESID 13 (L): CA 55.945 55.945 55.722 0.223 RESID 13 (L): CB 42.317 42.317 42.282 0.035 RESID 13 (L): H 7.471 7.471 7.753 -0.282 RESID 14 (R): N 116.981 116.981 116.826 0.155 RESID 14 (R): HA 4.417 4.417 4.537 -0.120 RESID 14 (R): C 172.996 172.996 176.129 -3.133 RESID 14 (R): CA 56.067 56.067 55.988 0.079 RESID 14 (R): CB 29.944 29.944 31.254 -1.310 RESID 14 (R): H 7.576 7.576 7.601 -0.025 RESID 15 (K): N 119.990 119.990 121.556 -1.566 RESID 15 (K): HA 5.198 5.198 5.162 0.036 RESID 15 (K): CA 55.301 55.301 55.097 0.204 RESID 15 (K): CB 35.888 35.888 35.706 0.182 RESID 15 (K): H 6.946 6.946 7.963 -1.017 RESID 16 (L): N 126.081 126.081 122.503 3.578 RESID 16 (L): HA 5.016 5.016 5.247 -0.231 RESID 16 (L): C 176.309 176.309 175.641 0.668 RESID 16 (L): CA 53.334 53.334 53.132 0.202 RESID 16 (L): CB 45.062 45.062 45.775 -0.713 RESID 16 (L): H 9.605 9.605 8.867 0.738 RESID 17 (F): N 123.569 123.569 124.732 -1.163 RESID 17 (F): HA 4.585 4.585 5.228 -0.643 RESID 17 (F): C 174.362 174.362 173.944 0.418 RESID 17 (F): CA 57.153 57.153 56.059 1.094 RESID 17 (F): CB 40.603 40.603 41.268 -0.665 RESID 17 (F): H 9.023 9.023 9.389 -0.366 RESID 18 (I): N 126.932 126.932 128.053 -1.121 RESID 18 (I): HA 4.029 4.029 4.290 -0.262 RESID 18 (I): C 173.832 173.832 174.823 -0.991 RESID 18 (I): CA 59.156 59.156 57.935 1.221 RESID 18 (I): CB 36.909 36.909 36.828 0.081 RESID 18 (I): H 8.486 8.486 8.593 -0.107 RESID 19 (G): N 112.953 112.953 112.551 0.402 RESID 19 (G): C 174.426 174.426 173.802 0.624 RESID 19 (G): CA 43.611 43.611 43.095 0.516 RESID 19 (G): H 7.948 7.948 8.773 -0.825 RESID 20 (G): N 107.584 107.584 110.978 -3.394 RESID 20 (G): C 175.563 175.563 174.382 1.181 RESID 20 (G): CA 46.530 46.530 45.106 1.424 RESID 20 (G): H 8.542 8.542 8.081 0.461 RESID 21 (L): N 115.232 115.232 120.191 -4.959 RESID 21 (L): HA 4.025 4.025 4.188 -0.163 RESID 21 (L): C 179.121 179.121 176.797 2.324 RESID 21 (L): CA 54.192 54.192 54.270 -0.078 RESID 21 (L): CB 42.892 42.892 42.688 0.204 RESID 21 (L): H 7.472 7.472 7.893 -0.421 RESID 22 (S): N 114.737 114.737 114.016 0.721 RESID 22 (S): HA 4.125 4.125 4.453 -0.328 RESID 22 (S): C 177.842 177.842 175.615 2.227 RESID 22 (S): CA 57.635 57.635 57.425 0.209 RESID 22 (S): CB 63.106 63.106 64.998 -1.892 RESID 22 (S): H 9.136 9.136 8.061 1.075 RESID 23 (F): N 128.194 128.194 118.295 9.899 RESID 23 (F): HA 4.307 4.307 4.529 -0.222 RESID 23 (F): C 175.626 175.626 176.134 -0.508 RESID 23 (F): CA 60.205 60.205 59.810 0.395 RESID 23 (F): CB 37.570 37.570 38.767 -1.197 RESID 23 (F): H 9.034 9.034 8.996 0.038 RESID 24 (E): N 116.093 116.093 116.518 -0.425 RESID 24 (E): HA 4.255 4.255 4.611 -0.356 RESID 24 (E): C 177.429 177.429 175.694 1.735 RESID 24 (E): CA 56.522 56.522 55.279 1.243 RESID 24 (E): CB 29.980 29.980 31.186 -1.206 RESID 24 (E): H 8.295 8.295 7.729 0.566 RESID 25 (T): N 118.836 118.836 118.985 -0.149 RESID 25 (T): HA 4.091 4.091 4.260 -0.169 RESID 25 (T): C 174.238 174.238 174.334 -0.096 RESID 25 (T): CA 64.862 64.862 63.671 1.191 RESID 25 (T): CB 68.584 68.584 69.298 -0.714 RESID 25 (T): H 7.280 7.280 7.432 -0.152 RESID 26 (T): N 119.434 119.434 115.371 4.063 RESID 26 (T): HA 4.484 4.484 4.661 -0.177 RESID 26 (T): C 174.563 174.563 175.037 -0.474 RESID 26 (T): CA 59.361 59.361 58.852 0.509 RESID 26 (T): CB 72.727 72.727 71.956 0.771 RESID 26 (T): H 8.447 8.447 8.221 0.226 RESID 27 (D): N 120.342 120.342 122.087 -1.745 RESID 27 (D): HA 3.920 3.920 4.308 -0.388 RESID 27 (D): C 178.347 178.347 177.521 0.826 RESID 27 (D): CA 58.148 58.148 56.998 1.150 RESID 27 (D): CB 39.954 39.954 40.619 -0.665 RESID 27 (D): H 8.794 8.794 8.851 -0.057 RESID 28 (E): N 116.494 116.494 118.960 -2.466 RESID 28 (E): HA 3.993 3.993 4.199 -0.206 RESID 28 (E): C 178.987 178.987 178.931 0.056 RESID 28 (E): CA 60.281 60.281 59.011 1.270 RESID 28 (E): CB 29.193 29.193 29.434 -0.241 RESID 28 (E): H 8.444 8.444 8.717 -0.273 RESID 29 (S): N 120.532 120.532 116.841 3.691 RESID 29 (S): HA 4.333 4.333 4.383 -0.050 RESID 29 (S): C 178.125 178.125 176.745 1.380 RESID 29 (S): CA 61.720 61.720 61.076 0.644 RESID 29 (S): H 8.384 8.384 7.619 0.765 RESID 30 (L): N 126.754 126.754 124.134 2.620 RESID 30 (L): HA 4.080 4.080 4.189 -0.109 RESID 30 (L): C 178.341 178.341 177.705 0.636 RESID 30 (L): CA 58.073 58.073 57.709 0.364 RESID 30 (L): CB 42.524 42.524 41.789 0.735 RESID 30 (L): H 8.487 8.487 8.231 0.256 RESID 31 (R): N 121.192 121.192 119.139 2.053 RESID 31 (R): HA 3.863 3.863 3.848 0.015 RESID 31 (R): C 177.765 177.765 178.350 -0.585 RESID 31 (R): CA 59.706 59.706 60.325 -0.619 RESID 31 (R): CB 30.648 30.648 30.024 0.624 RESID 31 (R): H 7.980 7.980 8.249 -0.269 RESID 32 (S): N 112.868 112.868 112.883 -0.015 RESID 32 (S): HA 4.104 4.104 4.198 -0.094 RESID 32 (S): C 176.416 176.416 176.335 0.081 RESID 32 (S): CA 61.437 61.437 61.613 -0.176 RESID 32 (S): CB 62.933 62.933 63.026 -0.094 RESID 32 (S): H 8.295 8.295 8.171 0.124 RESID 33 (H): N 115.910 115.910 120.615 -4.705 RESID 33 (H): HA 4.346 4.346 4.393 -0.047 RESID 33 (H): C 177.510 177.510 177.704 -0.194 RESID 33 (H): CA 60.373 60.373 59.832 0.541 RESID 33 (H): CB 30.776 30.776 30.428 0.348 RESID 33 (H): H 7.406 7.406 7.598 -0.192 RESID 34 (F): N 113.562 113.562 119.167 -5.605 RESID 34 (F): HA 4.526 4.526 4.859 -0.333 RESID 34 (F): C 179.061 179.061 178.323 0.738 RESID 34 (F): CA 64.104 64.104 61.928 2.176 RESID 34 (F): CB 38.379 38.379 38.995 -0.616 RESID 34 (F): H 8.227 8.227 8.583 -0.356 RESID 35 (E): N 124.490 124.490 120.943 3.547 RESID 35 (E): HA 4.962 4.962 4.307 0.655 RESID 35 (E): C 176.476 176.476 177.810 -1.334 RESID 35 (E): CA 57.950 57.950 58.836 -0.886 RESID 35 (E): CB 28.690 28.690 29.298 -0.608 RESID 35 (E): H 9.219 9.219 8.706 0.513 RESID 36 (Q): N 116.596 116.596 117.045 -0.449 RESID 36 (Q): HA 3.706 3.706 3.924 -0.218 RESID 36 (Q): C 176.486 176.486 177.415 -0.929 RESID 36 (Q): CA 58.206 58.206 57.679 0.527 RESID 36 (Q): CB 27.731 27.731 28.135 -0.404 RESID 36 (Q): H 7.011 7.011 7.542 -0.531 RESID 37 (W): N 114.690 114.690 117.014 -2.324 RESID 37 (W): HA 4.481 4.481 4.856 -0.375 RESID 37 (W): C 173.662 173.662 176.472 -2.810 RESID 37 (W): CA 61.557 61.557 58.496 3.061 RESID 37 (W): CB 29.074 29.074 31.174 -2.100 RESID 37 (W): H 7.017 7.017 7.836 -0.819 RESID 38 (G): N 105.060 105.060 104.238 0.822 RESID 38 (G): C 171.596 171.596 172.425 -0.829 RESID 38 (G): CA 45.545 45.545 45.333 0.212 RESID 38 (G): H 7.294 7.294 7.663 -0.369 RESID 39 (T): N 117.179 117.179 119.218 -2.039 RESID 39 (T): HA 4.231 4.231 4.225 0.006 RESID 39 (T): C 173.760 173.760 174.382 -0.622 RESID 39 (T): CA 62.904 62.904 63.782 -0.878 RESID 39 (T): CB 69.813 69.813 69.204 0.609 RESID 39 (T): H 8.770 8.770 8.597 0.173 RESID 40 (L): N 126.702 126.702 128.054 -1.352 RESID 40 (L): HA 4.943 4.943 4.506 0.437 RESID 40 (L): C 178.358 178.358 177.974 0.384 RESID 40 (L): CA 52.969 52.969 54.542 -1.573 RESID 40 (L): CB 41.893 41.893 42.559 -0.665 RESID 40 (L): H 8.831 8.831 8.645 0.186 RESID 41 (T): N 117.175 117.175 113.966 3.209 RESID 41 (T): HA 4.197 4.197 4.413 -0.216 RESID 41 (T): C 175.050 175.050 174.515 0.535 RESID 41 (T): CA 62.668 62.668 62.154 0.514 RESID 41 (T): CB 67.618 67.618 70.380 -2.762 RESID 41 (T): H 8.926 8.926 8.997 -0.071 RESID 42 (D): N 118.764 118.764 120.595 -1.831 RESID 42 (D): HA 4.620 4.620 4.842 -0.222 RESID 42 (D): C 174.637 174.637 173.701 0.936 RESID 42 (D): CA 54.235 54.235 54.306 -0.071 RESID 42 (D): CB 44.253 44.253 44.297 -0.044 RESID 42 (D): H 7.513 7.513 7.824 -0.311 RESID 43 (C): N 123.632 123.632 122.579 1.053 RESID 43 (C): HA 4.842 4.842 5.331 -0.489 RESID 43 (C): C 171.885 171.885 172.512 -0.627 RESID 43 (C): CA 59.376 59.376 57.596 1.780 RESID 43 (C): CB 26.377 26.377 30.286 -3.909 RESID 43 (C): H 8.436 8.436 8.572 -0.136 RESID 44 (V): N 126.787 126.787 127.588 -0.801 RESID 44 (V): HA 4.576 4.576 4.486 0.090 RESID 44 (V): C 173.371 173.371 173.565 -0.194 RESID 44 (V): CA 60.151 60.151 60.542 -0.391 RESID 44 (V): CB 36.424 36.424 36.192 0.232 RESID 44 (V): H 8.737 8.737 9.033 -0.296 RESID 45 (V): N 125.522 125.522 128.647 -3.125 RESID 45 (V): HA 3.711 3.711 3.938 -0.227 RESID 45 (V): C 176.674 176.674 175.270 1.404 RESID 45 (V): CA 62.509 62.509 62.615 -0.106 RESID 45 (V): CB 33.175 33.175 32.297 0.878 RESID 45 (V): H 8.269 8.269 8.488 -0.219 RESID 46 (M): N 126.833 126.833 127.899 -1.066 RESID 46 (M): HA 4.441 4.441 4.279 0.162 RESID 46 (M): C 175.413 175.413 174.975 0.438 RESID 46 (M): CA 54.852 54.852 54.626 0.226 RESID 46 (M): CB 30.454 30.454 29.805 0.649 RESID 46 (M): H 8.445 8.445 8.059 0.386 RESID 47 (R): N 120.697 120.697 123.214 -2.517 RESID 47 (R): HA 4.838 4.838 4.766 0.072 RESID 47 (R): CA 54.308 54.308 54.508 -0.200 RESID 47 (R): CB 34.048 34.048 32.437 1.611 RESID 47 (R): H 8.308 8.308 7.880 0.428 RESID 48 (D): N 125.146 125.146 122.313 2.833 RESID 48 (D): HA 4.686 4.686 4.838 -0.152 RESID 48 (D): C 176.046 176.046 176.062 -0.016 RESID 48 (D): CA 52.106 52.106 51.881 0.225 RESID 48 (D): CB 42.878 42.878 41.747 1.131 RESID 48 (D): H 8.577 8.577 8.537 0.040 RESID 49 (P): HA 4.310 4.310 4.279 0.031 RESID 49 (P): C 177.166 177.166 177.872 -0.706 RESID 49 (P): CA 64.584 64.584 64.800 -0.216 RESID 49 (P): CB 32.136 32.136 32.073 0.063 RESID 50 (N): N 115.474 115.474 116.586 -1.112 RESID 50 (N): HA 4.723 4.723 4.654 0.069 RESID 50 (N): C 176.642 176.642 176.735 -0.093 RESID 50 (N): CA 55.444 55.444 55.781 -0.337 RESID 50 (N): CB 39.455 39.455 39.548 -0.093 RESID 50 (N): H 8.560 8.560 8.243 0.317 RESID 51 (T): N 108.788 108.788 113.223 -4.435 RESID 51 (T): HA 4.264 4.264 4.468 -0.204 RESID 51 (T): C 176.018 176.018 174.006 2.012 RESID 51 (T): CA 62.063 62.063 62.231 -0.168 RESID 51 (T): CB 70.768 70.768 70.117 0.651 RESID 51 (T): H 8.277 8.277 8.532 -0.255 RESID 52 (K): N 114.615 114.615 117.062 -2.447 RESID 52 (K): HA 3.917 3.917 4.088 -0.171 RESID 52 (K): C 175.376 175.376 175.298 0.078 RESID 52 (K): CA 57.902 57.902 56.930 0.972 RESID 52 (K): CB 29.293 29.293 30.102 -0.809 RESID 52 (K): H 8.091 8.091 8.043 0.048 RESID 53 (R): N 120.395 120.395 116.529 3.866 RESID 53 (R): HA 4.169 4.169 4.615 -0.446 RESID 53 (R): C 176.619 176.619 175.957 0.662 RESID 53 (R): CA 56.233 56.233 53.274 2.959 RESID 53 (R): CB 31.045 31.045 32.002 -0.957 RESID 53 (R): H 7.847 7.847 7.567 0.280 RESID 54 (S): N 116.987 116.987 115.825 1.162 RESID 54 (S): HA 4.186 4.186 4.343 -0.157 RESID 54 (S): C 175.755 175.755 175.430 0.325 RESID 54 (S): CA 58.559 58.559 58.381 0.178 RESID 54 (S): CB 63.922 63.922 63.712 0.210 RESID 54 (S): H 8.810 8.810 8.193 0.617 RESID 55 (R): N 123.427 123.427 127.541 -4.114 RESID 55 (R): HA 4.403 4.403 4.305 0.098 RESID 55 (R): C 177.962 177.962 176.732 1.230 RESID 55 (R): CA 56.096 56.096 55.855 0.241 RESID 55 (R): CB 31.294 31.294 30.111 1.183 RESID 55 (R): H 8.976 8.976 8.491 0.485 RESID 56 (G): N 107.308 107.308 106.699 0.609 RESID 56 (G): C 171.856 171.856 173.281 -1.425 RESID 56 (G): CA 45.669 45.669 45.101 0.568 RESID 56 (G): H 9.375 9.375 7.982 1.393 RESID 57 (F): N 112.537 112.537 114.520 -1.983 RESID 57 (F): HA 5.201 5.201 5.377 -0.176 RESID 57 (F): C 172.646 172.646 172.937 -0.291 RESID 57 (F): CA 54.918 54.918 55.046 -0.128 RESID 57 (F): CB 41.743 41.743 40.871 0.872 RESID 57 (F): H 7.044 7.044 7.017 0.027 RESID 58 (G): N 106.816 106.816 106.352 0.464 RESID 58 (G): C 169.931 169.931 171.158 -1.227 RESID 58 (G): CA 45.304 45.304 44.654 0.650 RESID 58 (G): H 8.345 8.345 8.186 0.159 RESID 59 (F): N 115.179 115.179 115.698 -0.519 RESID 59 (F): HA 5.645 5.645 5.561 0.084 RESID 59 (F): C 174.929 174.929 174.421 0.508 RESID 59 (F): CA 56.541 56.541 56.348 0.193 RESID 59 (F): CB 43.984 43.984 43.915 0.069 RESID 59 (F): H 8.903 8.903 8.732 0.171 RESID 60 (V): N 115.310 115.310 115.968 -0.658 RESID 60 (V): HA 4.540 4.540 4.780 -0.240 RESID 60 (V): C 173.246 173.246 175.303 -2.057 RESID 60 (V): CA 59.421 59.421 60.049 -0.628 RESID 60 (V): CB 34.678 34.678 34.008 0.670 RESID 60 (V): H 8.569 8.569 8.902 -0.333 RESID 61 (T): N 120.158 120.158 122.461 -2.303 RESID 61 (T): HA 5.068 5.068 4.837 0.231 RESID 61 (T): C 173.985 173.985 174.043 -0.058 RESID 61 (T): CA 61.033 61.033 61.722 -0.689 RESID 61 (T): CB 70.114 70.114 69.588 0.526 RESID 61 (T): H 8.180 8.180 8.943 -0.763 RESID 62 (Y): N 125.280 125.280 126.698 -1.418 RESID 62 (Y): HA 5.357 5.357 4.702 0.655 RESID 62 (Y): C 176.696 176.696 177.281 -0.585 RESID 62 (Y): CA 58.297 58.297 58.775 -0.478 RESID 62 (Y): CB 42.217 42.217 40.037 2.180 RESID 62 (Y): H 8.407 8.407 9.041 -0.634 RESID 63 (A): N 121.648 121.648 123.959 -2.311 RESID 63 (A): HA 4.052 4.052 4.276 -0.224 RESID 63 (A): C 178.252 178.252 177.228 1.024 RESID 63 (A): CA 55.269 55.269 54.126 1.143 RESID 63 (A): CB 19.068 19.068 19.496 -0.428 RESID 63 (A): H 8.749 8.749 8.782 -0.033 RESID 64 (T): N 105.238 105.238 112.022 -6.784 RESID 64 (T): HA 4.902 4.902 4.656 0.246 RESID 64 (T): C 174.667 174.667 174.577 0.090 RESID 64 (T): CA 59.184 59.184 60.781 -1.597 RESID 64 (T): CB 73.193 73.193 72.309 0.884 RESID 64 (T): H 7.992 7.992 7.764 0.228 RESID 65 (V): N 120.939 120.939 124.951 -4.012 RESID 65 (V): HA 3.670 3.670 3.729 -0.059 RESID 65 (V): C 177.446 177.446 176.880 0.566 RESID 65 (V): CA 65.535 65.535 65.338 0.198 RESID 65 (V): CB 31.538 31.538 32.301 -0.763 RESID 65 (V): H 8.968 8.968 8.825 0.143 RESID 66 (E): N 120.818 120.818 117.909 2.909 RESID 66 (E): HA 4.045 4.045 4.132 -0.087 RESID 66 (E): C 180.056 180.056 178.526 1.530 RESID 66 (E): CA 60.430 60.430 59.702 0.728 RESID 66 (E): CB 28.909 28.909 28.733 0.176 RESID 66 (E): H 8.686 8.686 8.749 -0.063 RESID 67 (E): N 120.729 120.729 117.106 3.623 RESID 67 (E): HA 3.853 3.853 4.073 -0.220 RESID 67 (E): C 177.040 177.040 178.322 -1.282 RESID 67 (E): CA 59.391 59.391 58.866 0.525 RESID 67 (E): CB 29.590 29.590 28.907 0.683 RESID 67 (E): H 7.487 7.487 7.544 -0.057 RESID 68 (V): N 118.408 118.408 119.877 -1.469 RESID 68 (V): HA 3.165 3.165 3.133 0.032 RESID 68 (V): C 178.293 178.293 177.649 0.644 RESID 68 (V): CA 66.391 66.391 65.944 0.447 RESID 68 (V): CB 31.092 31.092 31.134 -0.042 RESID 68 (V): H 6.882 6.882 7.025 -0.143 RESID 69 (D): N 119.356 119.356 120.161 -0.805 RESID 69 (D): HA 4.128 4.128 4.208 -0.080 RESID 69 (D): C 178.765 178.765 178.563 0.202 RESID 69 (D): CA 57.394 57.394 57.946 -0.552 RESID 69 (D): CB 39.879 39.879 40.383 -0.504 RESID 69 (D): H 8.109 8.109 7.621 0.488 RESID 70 (A): N 123.031 123.031 121.507 1.524 RESID 70 (A): HA 4.070 4.070 4.036 0.034 RESID 70 (A): C 180.518 180.518 179.267 1.251 RESID 70 (A): CA 55.209 55.209 55.072 0.137 RESID 70 (A): CB 18.104 18.104 18.386 -0.281 RESID 70 (A): H 7.736 7.736 7.646 0.090 RESID 71 (A): N 121.446 121.446 119.335 2.111 RESID 71 (A): HA 3.034 3.034 3.752 -0.718 RESID 71 (A): C 182.248 182.248 179.724 2.524 RESID 71 (A): CA 55.251 55.251 54.622 0.629 RESID 71 (A): CB 17.976 17.976 18.322 -0.346 RESID 71 (A): H 8.101 8.101 7.126 0.975 RESID 72 (M): N 118.027 118.027 117.116 0.911 RESID 72 (M): HA 4.430 4.430 4.204 0.226 RESID 72 (M): C 179.409 179.409 178.384 1.025 RESID 72 (M): CA 56.379 56.379 58.311 -1.932 RESID 72 (M): CB 30.498 30.498 32.014 -1.516 RESID 72 (M): H 8.681 8.681 8.344 0.337 RESID 73 (N): N 119.415 119.415 117.997 1.418 RESID 73 (N): HA 4.627 4.627 4.599 0.028 RESID 73 (N): C 175.014 175.014 175.579 -0.565 RESID 73 (N): CA 54.323 54.323 55.140 -0.817 RESID 73 (N): CB 38.468 38.468 37.746 0.722 RESID 73 (N): H 8.096 8.096 8.348 -0.252 RESID 74 (A): N 122.253 122.253 120.814 1.439 RESID 74 (A): HA 4.299 4.299 4.246 0.053 RESID 74 (A): C 175.305 175.305 177.488 -2.183 RESID 74 (A): CA 51.273 51.273 51.179 0.094 RESID 74 (A): CB 18.922 18.922 18.451 0.471 RESID 74 (A): H 6.966 6.966 7.021 -0.055 RESID 75 (R): N 116.833 116.833 120.375 -3.542 RESID 75 (R): HA 3.608 3.608 4.154 -0.546 RESID 75 (R): CA 55.086 55.086 55.767 -0.681 RESID 75 (R): CB 30.199 30.199 29.873 0.326 RESID 75 (R): H 6.749 6.749 7.250 -0.501 RESID 76 (P): HA 4.434 4.434 4.580 -0.146 RESID 76 (P): C 175.590 175.590 175.955 -0.365 RESID 76 (P): CA 61.614 61.614 62.720 -1.106 RESID 76 (P): CB 34.982 34.982 32.838 2.144 RESID 77 (H): N 122.039 122.039 118.977 3.062 RESID 77 (H): HA 4.559 4.559 4.855 -0.296 RESID 77 (H): C 173.137 173.137 174.413 -1.276 RESID 77 (H): CA 56.231 56.231 55.679 0.551 RESID 77 (H): CB 32.909 32.909 33.483 -0.574 RESID 77 (H): H 9.384 9.384 8.303 1.081 RESID 78 (K): N 125.607 125.607 124.293 1.314 RESID 78 (K): HA 4.939 4.939 5.234 -0.295 RESID 78 (K): C 174.858 174.858 174.069 0.789 RESID 78 (K): CA 54.755 54.755 55.397 -0.642 RESID 78 (K): CB 33.475 33.475 34.459 -0.984 RESID 78 (K): H 8.485 8.485 8.768 -0.283 RESID 79 (V): N 124.596 124.596 124.657 -0.061 RESID 79 (V): HA 3.955 3.955 3.958 -0.003 RESID 79 (V): C 176.295 176.295 175.252 1.043 RESID 79 (V): CA 60.737 60.737 59.992 0.745 RESID 79 (V): CB 33.249 33.249 33.934 -0.685 RESID 79 (V): H 8.581 8.581 7.862 0.719 RESID 80 (D): N 128.668 128.668 126.289 2.379 RESID 80 (D): HA 4.228 4.228 4.301 -0.073 RESID 80 (D): C 175.744 175.744 175.785 -0.041 RESID 80 (D): CA 55.882 55.882 55.031 0.851 RESID 80 (D): CB 39.692 39.692 40.577 -0.885 RESID 80 (D): H 9.553 9.553 9.049 0.504 RESID 81 (G): N 101.527 101.527 103.533 -2.006 RESID 81 (G): C 173.560 173.560 173.807 -0.247 RESID 81 (G): CA 45.445 45.445 45.492 -0.047 RESID 81 (G): H 8.488 8.488 8.499 -0.011 RESID 82 (R): N 120.493 120.493 119.761 0.732 RESID 82 (R): HA 4.640 4.640 4.643 -0.003 RESID 82 (R): C 174.512 174.512 174.630 -0.118 RESID 82 (R): CA 53.161 53.161 54.363 -1.202 RESID 82 (R): CB 32.507 32.507 33.270 -0.763 RESID 82 (R): H 7.555 7.555 7.495 0.060 RESID 83 (V): N 124.855 124.855 126.960 -2.105 RESID 83 (V): HA 4.501 4.501 4.580 -0.079 RESID 83 (V): C 176.701 176.701 174.889 1.812 RESID 83 (V): CA 63.290 63.290 61.449 1.841 RESID 83 (V): CB 30.867 30.867 32.274 -1.407 RESID 83 (V): H 8.633 8.633 8.625 0.008 RESID 84 (V): N 122.944 122.944 125.420 -2.476 RESID 84 (V): HA 4.667 4.667 4.898 -0.231 RESID 84 (V): C 174.969 174.969 174.395 0.574 RESID 84 (V): CA 59.499 59.499 59.291 0.208 RESID 84 (V): CB 32.761 32.761 34.533 -1.772 RESID 84 (V): H 8.391 8.391 8.795 -0.404 RESID 85 (E): N 120.907 120.907 122.698 -1.791 RESID 85 (E): HA 5.087 5.087 4.967 0.120 RESID 85 (E): CA 52.949 52.949 52.440 0.509 RESID 85 (E): CB 31.367 31.367 30.702 0.665 RESID 85 (E): H 8.681 8.681 9.096 -0.415 RESID 86 (P): HA 5.383 5.383 5.140 0.243 RESID 86 (P): C 175.908 175.908 176.164 -0.256 RESID 86 (P): CA 61.444 61.444 62.254 -0.810 RESID 86 (P): CB 32.657 32.657 32.586 0.071 RESID 87 (K): N 121.252 121.252 121.081 0.171 RESID 87 (K): HA 4.688 4.688 5.065 -0.377 RESID 87 (K): C 175.676 175.676 176.061 -0.385 RESID 87 (K): CA 55.101 55.101 53.831 1.270 RESID 87 (K): CB 36.608 36.608 37.173 -0.565 RESID 87 (K): H 9.397 9.397 8.830 0.567 RESID 88 (R): N 123.272 123.272 121.269 2.003 RESID 88 (R): HA 4.375 4.375 4.378 -0.003 RESID 88 (R): C 177.011 177.011 176.696 0.315 RESID 88 (R): CA 57.209 57.209 56.063 1.146 RESID 88 (R): CB 30.452 30.452 30.615 -0.163 RESID 88 (R): H 8.940 8.940 8.958 -0.018 RESID 89 (A): N 126.260 126.260 130.370 -4.110 RESID 89 (A): HA 4.259 4.259 4.485 -0.226 RESID 89 (A): C 177.452 177.452 177.016 0.436 RESID 89 (A): CA 53.712 53.712 52.049 1.663 RESID 89 (A): CB 18.824 18.824 18.378 0.445 RESID 89 (A): H 8.424 8.424 8.091 0.333 RESID 90 (V): N 115.835 115.835 123.288 -7.453 RESID 90 (V): HA 4.182 4.182 3.903 0.279 RESID 90 (V): C 175.397 175.397 176.475 -1.078 RESID 90 (V): CA 61.516 61.516 63.085 -1.569 RESID 90 (V): CB 33.448 33.448 32.000 1.448 RESID 90 (V): H 7.892 7.892 7.688 0.204 RESID 91 (S): N 119.224 119.224 119.730 -0.506 RESID 91 (S): HA 4.420 4.420 4.232 0.188 RESID 91 (S): CA 57.888 57.888 59.045 -1.157 RESID 91 (S): CB 63.788 63.788 64.213 -0.425 RESID 91 (S): H 8.327 8.327 8.612 -0.285 RESID 92 (R): HA 4.231 4.231 3.944 0.287 RESID 92 (R): C 176.651 176.651 177.618 -0.967 RESID 92 (R): CA 56.671 56.671 59.739 -3.068 RESID 92 (R): CB 30.776 30.776 30.119 0.657 RESID 92 (R): H 8.425 8.425 8.877 -0.452 RESID 93 (E): N 121.483 121.483 116.386 5.097 RESID 93 (E): HA 4.181 4.181 4.115 0.066 RESID 93 (E): C 176.605 176.605 178.257 -1.652 RESID 93 (E): CA 57.185 57.185 58.485 -1.300 RESID 93 (E): CB 30.015 30.015 29.128 0.887 RESID 93 (E): H 8.503 8.503 8.474 0.029 RESID 94 (D): N 121.305 121.305 118.559 2.746 RESID 94 (D): HA 4.540 4.540 4.576 -0.036 RESID 94 (D): C 176.744 176.744 178.482 -1.738 RESID 94 (D): CA 54.678 54.678 56.242 -1.564 RESID 94 (D): CB 41.183 41.183 41.555 -0.372 RESID 94 (D): H 8.229 8.229 7.718 0.511 RESID 95 (S): N 115.787 115.787 115.155 0.632 RESID 95 (S): HA 4.286 4.286 4.035 0.251 RESID 95 (S): C 174.602 174.602 175.477 -0.875 RESID 95 (S): CA 58.957 58.957 60.255 -1.298 RESID 95 (S): CB 64.524 64.524 62.887 1.637 RESID 95 (S): H 8.109 8.109 8.241 -0.132 RESID 96 (Q): N 120.796 120.796 118.876 1.920 RESID 96 (Q): HA 4.297 4.297 4.199 0.098 RESID 96 (Q): C 175.742 175.742 175.867 -0.125 RESID 96 (Q): CA 55.721 55.721 56.406 -0.685 RESID 96 (Q): CB 29.313 29.313 29.299 0.014 RESID 96 (Q): H 8.161 8.161 7.338 0.823 RESID 97 (R): N 122.462 122.462 120.163 2.299 RESID 97 (R): HA 4.552 4.552 4.705 -0.153 RESID 97 (R): CA 54.096 54.096 52.444 1.652 RESID 97 (R): CB 30.115 30.115 29.178 0.937 RESID 97 (R): H 8.029 8.029 7.643 0.386 RESID 98 (P): HA 4.362 4.362 4.345 0.017 RESID 98 (P): C 177.715 177.715 177.564 0.151 RESID 98 (P): CA 63.592 63.592 63.468 0.124 RESID 98 (P): CB 31.955 31.955 31.320 0.635 RESID 99 (G): N 109.572 109.572 113.271 -3.699 RESID 99 (G): C 174.356 174.356 174.860 -0.504 RESID 99 (G): CA 45.395 45.395 44.756 0.639 RESID 99 (G): H 8.516 8.516 8.737 -0.221 RESID 100 (A): N 123.418 123.418 122.337 1.081 RESID 100 (A): HA 4.141 4.141 4.048 0.093 RESID 100 (A): CA 53.160 53.160 53.539 -0.380 RESID 100 (A): CB 19.185 19.185 19.339 -0.154 RESID 100 (A): H 8.015 8.015 7.452 0.563 RESID 101 (H): HA 4.502 4.502 4.429 0.073 RESID 101 (H): C 175.102 175.102 174.366 0.736 RESID 101 (H): CA 56.309 56.309 54.378 1.931 RESID 101 (H): CB 30.450 30.450 28.856 1.594 RESID 102 (L): N 122.495 122.495 118.239 4.256 RESID 102 (L): HA 4.263 4.263 4.366 -0.103 RESID 102 (L): C 177.020 177.020 177.540 -0.520 RESID 102 (L): CA 54.934 54.934 54.150 0.784 RESID 102 (L): CB 42.414 42.414 43.256 -0.842 RESID 102 (L): H 7.774 7.774 7.004 0.770 RESID 103 (T): N 115.720 115.720 117.824 -2.104 RESID 103 (T): HA 4.220 4.220 4.179 0.041 RESID 103 (T): C 174.185 174.185 173.411 0.774 RESID 103 (T): CA 60.917 60.917 62.329 -1.412 RESID 103 (T): CB 69.340 69.340 67.932 1.408 RESID 103 (T): H 8.001 8.001 8.590 -0.589 RESID 104 (V): N 122.004 122.004 125.527 -3.523 RESID 104 (V): HA 4.330 4.330 4.744 -0.414 RESID 104 (V): C 175.294 175.294 174.714 0.580 RESID 104 (V): CA 61.877 61.877 60.036 1.841 RESID 104 (V): CB 34.220 34.220 34.003 0.217 RESID 104 (V): H 8.191 8.191 7.748 0.443 RESID 105 (K): N 121.406 121.406 128.576 -7.170 RESID 105 (K): HA 4.498 4.498 4.585 -0.087 RESID 105 (K): C 173.482 173.482 175.405 -1.923 RESID 105 (K): CA 56.433 56.433 55.223 1.210 RESID 105 (K): CB 33.245 33.245 32.493 0.752 RESID 105 (K): H 8.672 8.672 9.101 -0.429 RESID 106 (K): N 121.756 121.756 119.142 2.614 RESID 106 (K): HA 5.623 5.623 5.307 0.316 RESID 106 (K): C 175.153 175.153 175.363 -0.210 RESID 106 (K): CA 54.537 54.537 54.850 -0.313 RESID 106 (K): CB 37.407 37.407 36.554 0.853 RESID 106 (K): H 7.134 7.134 7.671 -0.537 RESID 107 (I): N 115.982 115.982 118.110 -2.128 RESID 107 (I): HA 5.110 5.110 5.182 -0.072 RESID 107 (I): C 174.525 174.525 173.777 0.748 RESID 107 (I): CA 59.009 59.009 59.274 -0.265 RESID 107 (I): CB 40.552 40.552 41.658 -1.106 RESID 107 (I): H 8.948 8.948 8.271 0.677 RESID 108 (F): N 124.182 124.182 124.277 -0.095 RESID 108 (F): HA 4.696 4.696 4.363 0.333 RESID 108 (F): C 173.422 173.422 173.295 0.127 RESID 108 (F): CA 56.567 56.567 56.062 0.505 RESID 108 (F): CB 41.596 41.596 41.820 -0.224 RESID 108 (F): H 9.103 9.103 9.010 0.093 RESID 109 (V): N 126.956 126.956 125.906 1.050 RESID 109 (V): HA 4.497 4.497 4.669 -0.172 RESID 109 (V): C 174.097 174.097 173.888 0.209 RESID 109 (V): CA 60.493 60.493 59.914 0.578 RESID 109 (V): CB 33.266 33.266 32.923 0.343 RESID 109 (V): H 8.338 8.338 7.898 0.440 RESID 110 (G): N 113.617 113.617 112.729 0.888 RESID 110 (G): C 174.325 174.325 173.203 1.122 RESID 110 (G): CA 44.011 44.011 43.768 0.243 RESID 110 (G): H 9.173 9.173 8.560 0.613 RESID 111 (G): N 106.411 106.411 110.421 -4.010 RESID 111 (G): CA 46.359 46.359 45.058 1.301 RESID 111 (G): H 8.221 8.221 8.453 -0.232 RESID 116 (T): HA 4.322 4.322 4.851 -0.529 RESID 116 (T): C 173.380 173.380 173.733 -0.353 RESID 116 (T): CA 63.000 63.000 61.256 1.744 RESID 117 (E): N 130.298 130.298 123.242 7.056 RESID 117 (E): HA 4.632 4.632 4.694 -0.062 RESID 117 (E): C 177.632 177.632 176.673 0.959 RESID 117 (E): CA 53.853 53.853 54.114 -0.261 RESID 117 (E): CB 32.977 32.977 32.620 0.357 RESID 117 (E): H 11.190 11.190 8.836 2.354 RESID 118 (E): N 122.126 122.126 123.257 -1.131 RESID 118 (E): HA 3.627 3.627 3.985 -0.358 RESID 118 (E): C 179.294 179.294 177.989 1.305 RESID 118 (E): CA 61.689 61.689 60.269 1.420 RESID 118 (E): CB 29.075 29.075 29.655 -0.580 RESID 118 (E): H 9.339 9.339 8.980 0.359 RESID 119 (H): N 113.514 113.514 117.434 -3.920 RESID 119 (H): HA 4.265 4.265 4.275 -0.010 RESID 119 (H): C 176.566 176.566 178.070 -1.504 RESID 119 (H): CA 58.917 58.917 60.439 -1.522 RESID 119 (H): CB 28.187 28.187 28.882 -0.695 RESID 119 (H): H 8.240 8.240 8.901 -0.661 RESID 120 (H): N 118.629 118.629 117.932 0.697 RESID 120 (H): HA 4.332 4.332 4.264 0.068 RESID 120 (H): C 179.713 179.713 177.446 2.267 RESID 120 (H): CA 60.310 60.310 59.180 1.130 RESID 120 (H): CB 32.233 32.233 29.642 2.591 RESID 120 (H): H 6.474 6.474 7.990 -1.516 RESID 121 (L): N 117.249 117.249 116.037 1.212 RESID 121 (L): HA 4.179 4.179 4.328 -0.149 RESID 121 (L): C 178.020 178.020 178.371 -0.351 RESID 121 (L): CA 57.924 57.924 57.964 -0.040 RESID 121 (L): CB 42.577 42.577 41.192 1.385 RESID 121 (L): H 7.132 7.132 7.626 -0.494 RESID 122 (R): N 121.766 121.766 121.121 0.645 RESID 122 (R): HA 3.741 3.741 4.029 -0.288 RESID 122 (R): C 177.023 177.023 178.162 -1.139 RESID 122 (R): CA 60.508 60.508 59.730 0.778 RESID 122 (R): CB 30.256 30.256 29.667 0.589 RESID 122 (R): H 8.759 8.759 8.916 -0.157 RESID 123 (D): N 116.299 116.299 118.117 -1.818 RESID 123 (D): HA 4.294 4.294 4.399 -0.105 RESID 123 (D): C 178.057 178.057 178.195 -0.138 RESID 123 (D): CA 57.076 57.076 57.306 -0.230 RESID 123 (D): CB 40.572 40.572 40.915 -0.343 RESID 123 (D): H 8.423 8.423 8.073 0.350 RESID 124 (Y): N 115.172 115.172 119.729 -4.557 RESID 124 (Y): HA 4.338 4.338 4.238 0.100 RESID 124 (Y): C 177.688 177.688 177.762 -0.074 RESID 124 (Y): CA 61.660 61.660 61.107 0.553 RESID 124 (Y): CB 39.847 39.847 38.919 0.928 RESID 124 (Y): H 7.212 7.212 7.437 -0.225 RESID 125 (F): N 113.932 113.932 117.571 -3.639 RESID 125 (F): HA 4.515 4.515 4.234 0.281 RESID 125 (F): C 178.209 178.209 177.947 0.262 RESID 125 (F): CA 63.404 63.404 61.328 2.076 RESID 125 (F): CB 38.614 38.614 38.495 0.119 RESID 125 (F): H 8.802 8.802 8.890 -0.088 RESID 126 (E): N 120.515 120.515 118.533 1.982 RESID 126 (E): HA 4.884 4.884 4.407 0.477 RESID 126 (E): C 177.936 177.936 177.659 0.277 RESID 126 (E): CA 58.560 58.560 58.481 0.079 RESID 126 (E): CB 28.516 28.516 29.172 -0.656 RESID 126 (E): H 8.869 8.869 7.977 0.892 RESID 127 (Q): N 115.855 115.855 116.300 -0.445 RESID 127 (Q): HA 4.055 4.055 4.017 0.038 RESID 127 (Q): C 176.656 176.656 178.168 -1.512 RESID 127 (Q): CA 57.566 57.566 57.695 -0.129 RESID 127 (Q): CB 29.047 29.047 28.738 0.310 RESID 127 (Q): H 7.105 7.105 7.621 -0.516 RESID 128 (Y): N 116.626 116.626 117.675 -1.049 RESID 128 (Y): HA 4.328 4.328 4.355 -0.027 RESID 128 (Y): C 175.596 175.596 175.798 -0.202 RESID 128 (Y): CA 59.492 59.492 59.526 -0.034 RESID 128 (Y): CB 39.539 39.539 39.805 -0.266 RESID 128 (Y): H 7.950 7.950 7.740 0.210 RESID 129 (G): N 107.386 107.386 103.209 4.177 RESID 129 (G): C 170.407 170.407 171.976 -1.569 RESID 129 (G): CA 44.819 44.819 45.171 -0.352 RESID 129 (G): H 7.492 7.492 7.593 -0.101 RESID 130 (K): N 117.786 117.786 121.508 -3.722 RESID 130 (K): HA 4.315 4.315 4.706 -0.391 RESID 130 (K): C 177.097 177.097 175.973 1.124 RESID 130 (K): CA 56.938 56.938 56.313 0.625 RESID 130 (K): CB 33.199 33.199 33.437 -0.238 RESID 130 (K): H 8.135 8.135 8.587 -0.452 RESID 131 (I): N 127.829 127.829 126.743 1.086 RESID 131 (I): HA 3.681 3.681 3.851 -0.170 RESID 131 (I): C 175.841 175.841 175.900 -0.059 RESID 131 (I): CA 61.625 61.625 60.527 1.098 RESID 131 (I): CB 40.441 40.441 39.517 0.924 RESID 131 (I): H 8.917 8.917 9.273 -0.356 RESID 132 (E): N 128.437 128.437 125.807 2.630 RESID 132 (E): HA 4.320 4.320 4.394 -0.074 RESID 132 (E): C 176.192 176.192 176.234 -0.042 RESID 132 (E): CA 57.816 57.816 57.674 0.142 RESID 132 (E): CB 31.670 31.670 31.116 0.554 RESID 132 (E): H 9.136 9.136 8.729 0.407 RESID 133 (V): N 115.096 115.096 117.495 -2.399 RESID 133 (V): HA 4.316 4.316 4.266 0.050 RESID 133 (V): C 172.860 172.860 173.557 -0.697 RESID 133 (V): CA 61.258 61.258 60.817 0.441 RESID 133 (V): CB 35.526 35.526 35.690 -0.164 RESID 133 (V): H 7.272 7.272 7.500 -0.228 RESID 134 (I): N 126.870 126.870 125.120 1.750 RESID 134 (I): HA 4.464 4.464 4.331 0.133 RESID 134 (I): C 174.004 174.004 174.747 -0.743 RESID 134 (I): CA 60.904 60.904 60.318 0.586 RESID 134 (I): CB 40.408 40.408 39.860 0.548 RESID 134 (I): H 8.566 8.566 8.818 -0.252 RESID 135 (E): N 128.037 128.037 128.828 -0.791 RESID 135 (E): HA 4.642 4.642 4.635 0.007 RESID 135 (E): C 174.883 174.883 174.891 -0.008 RESID 135 (E): CA 54.640 54.640 55.577 -0.937 RESID 135 (E): CB 33.259 33.259 30.429 2.830 RESID 135 (E): H 9.019 9.019 8.530 0.489 RESID 136 (I): N 126.668 126.668 125.640 1.028 RESID 136 (I): HA 3.898 3.898 4.326 -0.428 RESID 136 (I): C 176.157 176.157 175.788 0.369 RESID 136 (I): CA 61.336 61.336 59.726 1.610 RESID 136 (I): CB 37.397 37.397 37.318 0.079 RESID 136 (I): H 8.967 8.967 8.403 0.564 RESID 137 (M): N 126.115 126.115 125.965 0.150 RESID 137 (M): HA 4.679 4.679 4.949 -0.270 RESID 137 (M): C 176.723 176.723 175.530 1.193 RESID 137 (M): CA 55.163 55.163 53.677 1.486 RESID 137 (M): CB 30.841 30.841 34.172 -3.331 RESID 137 (M): H 7.656 7.656 8.327 -0.671 RESID 138 (T): N 116.735 116.735 112.693 4.042 RESID 138 (T): HA 4.746 4.746 4.512 0.234 RESID 138 (T): C 173.642 173.642 174.469 -0.827 RESID 138 (T): CA 60.385 60.385 60.530 -0.145 RESID 138 (T): CB 72.028 72.028 69.988 2.040 RESID 138 (T): H 8.551 8.551 8.223 0.328 RESID 139 (D): N 123.899 123.899 123.374 0.525 RESID 139 (D): HA 4.677 4.677 4.244 0.433 RESID 139 (D): CA 53.728 53.728 55.236 -1.508 RESID 139 (D): CB 42.270 42.270 42.463 -0.193 RESID 139 (D): H 8.818 8.818 8.643 0.175 RESID 140 (R): HA 4.037 4.037 4.232 -0.195 RESID 140 (R): C 177.886 177.886 177.122 0.764 RESID 140 (R): CB 29.886 29.886 29.758 0.128 RESID 141 (G): N 107.951 107.951 106.861 1.090 RESID 141 (G): C 174.861 174.861 175.533 -0.672 RESID 141 (G): CA 46.490 46.490 45.459 1.030 RESID 141 (G): H 8.635 8.635 8.548 0.087 RESID 142 (S): N 114.044 114.044 116.331 -2.287 RESID 142 (S): HA 4.533 4.533 4.420 0.113 RESID 142 (S): C 176.080 176.080 175.750 0.330 RESID 142 (S): CA 58.429 58.429 58.957 -0.528 RESID 142 (S): CB 65.439 65.439 63.958 1.481 RESID 142 (S): H 8.034 8.034 8.674 -0.640 RESID 143 (G): N 112.348 112.348 108.474 3.874 RESID 143 (G): C 173.949 173.949 173.745 0.204 RESID 143 (G): CA 45.703 45.703 45.839 -0.136 RESID 143 (G): H 8.363 8.363 7.723 0.640 RESID 144 (K): N 119.966 119.966 119.186 0.780 RESID 144 (K): HA 4.273 4.273 4.465 -0.192 RESID 144 (K): C 176.969 176.969 176.073 0.896 RESID 144 (K): CA 56.145 56.145 53.774 2.371 RESID 144 (K): CB 33.378 33.378 33.757 -0.379 RESID 144 (K): H 7.786 7.786 7.765 0.021 RESID 145 (K): N 123.668 123.668 121.453 2.215 RESID 145 (K): HA 4.187 4.187 4.235 -0.048 RESID 145 (K): C 177.498 177.498 175.627 1.871 RESID 145 (K): CA 57.392 57.392 56.861 0.531 RESID 145 (K): CB 32.577 32.577 31.392 1.185 RESID 145 (K): H 8.968 8.968 8.692 0.276 RESID 146 (R): N 119.700 119.700 121.583 -1.883 RESID 146 (R): HA 4.294 4.294 4.541 -0.247 RESID 146 (R): CA 56.365 56.365 55.431 0.934 RESID 146 (R): CB 30.786 30.786 33.932 -3.146 RESID 146 (R): H 8.095 8.095 8.087 0.008 RESID 147 (G): N 110.572 110.572 111.668 -1.096 RESID 147 (G): C 173.384 173.384 172.728 0.656 RESID 147 (G): CA 45.440 45.440 46.256 -0.816 RESID 147 (G): H 8.401 8.401 8.760 -0.359 RESID 148 (F): N 114.199 114.199 116.344 -2.145 RESID 148 (F): HA 5.194 5.194 5.355 -0.161 RESID 148 (F): C 172.409 172.409 172.866 -0.457 RESID 148 (F): CA 55.282 55.282 56.106 -0.824 RESID 148 (F): CB 41.869 41.869 40.947 0.922 RESID 148 (F): H 7.255 7.255 7.141 0.114 RESID 149 (A): N 121.427 121.427 120.655 0.772 RESID 149 (A): HA 4.966 4.966 4.859 0.107 RESID 149 (A): C 174.084 174.084 174.243 -0.159 RESID 149 (A): CA 49.755 49.755 51.253 -1.498 RESID 149 (A): CB 25.094 25.094 22.622 2.471 RESID 149 (A): H 8.786 8.786 8.800 -0.014 RESID 150 (F): N 114.425 114.425 115.739 -1.314 RESID 150 (F): HA 5.874 5.874 5.404 0.470 RESID 150 (F): C 176.196 176.196 174.314 1.882 RESID 150 (F): CA 56.070 56.070 57.403 -1.333 RESID 150 (F): CB 43.251 43.251 44.541 -1.290 RESID 150 (F): H 8.689 8.689 9.057 -0.368 RESID 151 (V): N 122.489 122.489 120.720 1.769 RESID 151 (V): HA 4.375 4.375 4.455 -0.080 RESID 151 (V): C 173.932 173.932 173.966 -0.034 RESID 151 (V): CA 61.454 61.454 60.715 0.739 RESID 151 (V): CB 33.869 33.869 35.971 -2.102 RESID 151 (V): H 8.559 8.559 8.433 0.126 RESID 152 (T): N 123.112 123.112 125.356 -2.244 RESID 152 (T): HA 4.995 4.995 4.771 0.224 RESID 152 (T): C 174.047 174.047 173.723 0.324 RESID 152 (T): CA 61.931 61.931 62.408 -0.477 RESID 152 (T): CB 69.689 69.689 69.262 0.427 RESID 152 (T): H 8.723 8.723 8.791 -0.068 RESID 153 (F): N 127.746 127.746 126.374 1.372 RESID 153 (F): HA 4.840 4.840 4.438 0.402 RESID 153 (F): C 174.720 174.720 175.176 -0.456 RESID 153 (F): CA 58.098 58.098 58.514 -0.416 RESID 153 (F): CB 41.706 41.706 41.329 0.377 RESID 153 (F): H 9.368 9.368 9.103 0.265 RESID 154 (D): N 118.371 118.371 120.444 -2.073 RESID 154 (D): HA 4.486 4.486 4.578 -0.092 RESID 154 (D): C 175.668 175.668 175.533 0.135 RESID 154 (D): CA 56.114 56.114 56.281 -0.167 RESID 154 (D): CB 42.576 42.576 42.647 -0.070 RESID 154 (D): H 8.196 8.196 9.026 -0.830 RESID 155 (D): N 117.144 117.144 116.106 1.038 RESID 155 (D): HA 4.909 4.909 4.930 -0.021 RESID 155 (D): C 176.392 176.392 176.159 0.233 RESID 155 (D): CA 52.615 52.615 52.356 0.259 RESID 155 (D): CB 44.471 44.471 44.443 0.028 RESID 155 (D): H 8.323 8.323 7.733 0.590 RESID 156 (H): N 121.508 121.508 120.298 1.210 RESID 156 (H): HA 4.336 4.336 4.596 -0.260 RESID 156 (H): C 176.855 176.855 176.223 0.632 RESID 156 (H): CA 58.593 58.593 57.299 1.294 RESID 156 (H): CB 29.703 29.703 29.741 -0.038 RESID 156 (H): H 8.492 8.492 8.394 0.098 RESID 157 (D): N 122.539 122.539 120.284 2.255 RESID 157 (D): HA 4.254 4.254 4.337 -0.083 RESID 157 (D): C 178.233 178.233 178.009 0.224 RESID 157 (D): CA 57.047 57.047 57.771 -0.724 RESID 157 (D): CB 40.875 40.875 40.412 0.463 RESID 157 (D): H 8.345 8.345 7.587 0.758 RESID 158 (S): N 113.623 113.623 114.123 -0.500 RESID 158 (S): HA 3.899 3.899 4.145 -0.246 RESID 158 (S): C 174.750 174.750 175.889 -1.139 RESID 158 (S): CA 61.914 61.914 61.765 0.149 RESID 158 (S): CB 63.088 63.088 62.798 0.290 RESID 158 (S): H 7.424 7.424 8.233 -0.809 RESID 159 (V): N 118.448 118.448 122.368 -3.920 RESID 159 (V): HA 2.913 2.913 3.123 -0.210 RESID 159 (V): C 177.269 177.269 177.000 0.269 RESID 159 (V): CA 66.512 66.512 66.268 0.244 RESID 159 (V): CB 31.395 31.395 31.633 -0.238 RESID 159 (V): H 6.484 6.484 7.039 -0.555 RESID 160 (D): N 119.064 119.064 119.892 -0.828 RESID 160 (D): HA 4.275 4.275 4.320 -0.045 RESID 160 (D): C 178.284 178.284 178.322 -0.038 RESID 160 (D): CA 57.798 57.798 57.435 0.363 RESID 160 (D): CB 40.288 40.288 40.782 -0.495 RESID 160 (D): H 7.663 7.663 8.049 -0.386 RESID 161 (K): N 116.568 116.568 118.492 -1.924 RESID 161 (K): HA 4.030 4.030 4.022 0.008 RESID 161 (K): C 178.205 178.205 178.530 -0.325 RESID 161 (K): CA 58.796 58.796 59.523 -0.727 RESID 161 (K): CB 33.298 33.298 32.596 0.702 RESID 161 (K): H 7.465 7.465 7.772 -0.307 RESID 162 (I): N 119.457 119.457 116.652 2.805 RESID 162 (I): HA 3.241 3.241 3.768 -0.527 RESID 162 (I): C 179.129 179.129 178.017 1.112 RESID 162 (I): CA 65.201 65.201 64.519 0.682 RESID 162 (I): CB 39.170 39.170 38.105 1.065 RESID 162 (I): H 7.367 7.367 7.038 0.329 RESID 163 (V): N 109.705 109.705 118.232 -8.527 RESID 163 (V): HA 4.093 4.093 4.011 0.082 RESID 163 (V): C 176.685 176.685 177.045 -0.360 RESID 163 (V): CA 64.137 64.137 65.008 -0.871 RESID 163 (V): CB 30.720 30.720 31.373 -0.653 RESID 163 (V): H 7.814 7.814 7.587 0.227 RESID 164 (I): N 118.885 118.885 118.663 0.222 RESID 164 (I): HA 3.968 3.968 3.766 0.202 RESID 164 (I): C 176.006 176.006 176.029 -0.023 RESID 164 (I): CA 63.328 63.328 63.598 -0.270 RESID 164 (I): CB 38.136 38.136 38.084 0.052 RESID 164 (I): H 6.979 6.979 7.416 -0.437 RESID 165 (Q): N 120.509 120.509 117.758 2.751 RESID 165 (Q): HA 4.472 4.472 4.454 0.018 RESID 165 (Q): C 174.808 174.808 174.950 -0.142 RESID 165 (Q): CA 54.743 54.743 54.546 0.197 RESID 165 (Q): CB 30.183 30.183 28.714 1.469 RESID 165 (Q): H 7.490 7.490 7.761 -0.271 RESID 166 (K): N 122.953 122.953 123.777 -0.824 RESID 166 (K): HA 3.992 3.992 4.093 -0.101 RESID 166 (K): C 175.496 175.496 175.651 -0.155 RESID 166 (K): CA 59.718 59.718 59.057 0.661 RESID 166 (K): CB 33.115 33.115 33.085 0.030 RESID 166 (K): H 8.085 8.085 8.701 -0.616 RESID 167 (Y): N 114.210 114.210 115.595 -1.385 RESID 167 (Y): HA 5.457 5.457 5.378 0.079 RESID 167 (Y): C 175.593 175.593 175.995 -0.402 RESID 167 (Y): CA 56.417 56.417 56.847 -0.430 RESID 167 (Y): CB 40.057 40.057 40.954 -0.897 RESID 167 (Y): H 7.740 7.740 7.796 -0.056 RESID 168 (H): N 122.617 122.617 121.775 0.842 RESID 168 (H): HA 4.526 4.526 5.062 -0.536 RESID 168 (H): C 174.213 174.213 173.838 0.375 RESID 168 (H): CA 55.233 55.233 54.991 0.242 RESID 168 (H): CB 34.906 34.906 34.874 0.032 RESID 168 (H): H 9.035 9.035 9.262 -0.227 RESID 169 (T): N 121.981 121.981 118.564 3.417 RESID 169 (T): HA 4.722 4.722 5.232 -0.510 RESID 169 (T): C 172.973 172.973 173.437 -0.464 RESID 169 (T): CA 61.620 61.620 61.583 0.037 RESID 169 (T): CB 68.692 68.692 69.686 -0.994 RESID 169 (T): H 8.784 8.784 8.683 0.101 RESID 170 (V): N 125.540 125.540 126.386 -0.846 RESID 170 (V): HA 3.751 3.751 4.055 -0.304 RESID 170 (V): C 175.997 175.997 174.735 1.262 RESID 170 (V): CA 60.770 60.770 59.568 1.202 RESID 170 (V): CB 34.216 34.216 32.834 1.382 RESID 170 (V): H 8.268 8.268 8.464 -0.196 RESID 171 (N): N 126.811 126.811 127.858 -1.047 RESID 171 (N): HA 4.065 4.065 4.396 -0.331 RESID 171 (N): C 174.266 174.266 175.257 -0.991 RESID 171 (N): CA 53.184 53.184 53.462 -0.278 RESID 171 (N): CB 37.436 37.436 37.947 -0.510 RESID 171 (N): H 9.437 9.437 9.125 0.312 RESID 172 (G): N 100.629 100.629 102.600 -1.971 RESID 172 (G): C 173.335 173.335 174.114 -0.779 RESID 172 (G): CA 45.154 45.154 45.149 0.005 RESID 172 (G): H 8.194 8.194 8.306 -0.112 RESID 173 (H): N 119.555 119.555 122.469 -2.914 RESID 173 (H): HA 4.860 4.860 4.547 0.313 RESID 173 (H): CA 53.723 53.723 55.355 -1.632 RESID 173 (H): CB 31.589 31.589 28.598 2.991 RESID 173 (H): H 7.657 7.657 7.932 -0.275 RESID 174 (N): N 122.936 122.936 124.034 -1.098 RESID 174 (N): HA 4.794 4.794 5.398 -0.604 RESID 174 (N): C 174.918 174.918 174.790 0.128 RESID 174 (N): CA 53.748 53.748 52.210 1.538 RESID 174 (N): CB 38.185 38.185 38.516 -0.331 RESID 174 (N): H 8.828 8.828 8.330 0.498 RESID 175 (C): N 126.425 126.425 119.892 6.533 RESID 175 (C): HA 4.872 4.872 4.964 -0.092 RESID 175 (C): C 173.853 173.853 173.487 0.366 RESID 175 (C): CA 59.380 59.380 56.137 3.243 RESID 175 (C): CB 29.966 29.966 31.687 -1.721 RESID 175 (C): H 9.078 9.078 9.001 0.077 RESID 176 (E): N 124.488 124.488 121.375 3.113 RESID 176 (E): HA 4.661 4.661 4.544 0.117 RESID 176 (E): C 175.343 175.343 175.212 0.131 RESID 176 (E): CA 55.296 55.296 55.697 -0.401 RESID 176 (E): CB 31.550 31.550 31.005 0.545 RESID 176 (E): H 8.161 8.161 8.902 -0.741 RESID 177 (V): N 122.521 122.521 126.240 -3.719 RESID 177 (V): HA 5.628 5.628 5.460 0.168 RESID 177 (V): C 175.720 175.720 174.407 1.313 RESID 177 (V): CA 59.713 59.713 60.604 -0.891 RESID 177 (V): CB 34.523 34.523 34.338 0.185 RESID 177 (V): H 8.684 8.684 8.922 -0.238 RESID 178 (R): N 119.915 119.915 122.702 -2.787 RESID 178 (R): HA 4.746 4.746 4.767 -0.021 RESID 178 (R): C 175.689 175.689 174.652 1.037 RESID 178 (R): CA 54.212 54.212 54.247 -0.035 RESID 178 (R): CB 34.184 34.184 33.437 0.747 RESID 178 (R): H 8.701 8.701 8.582 0.119 RESID 179 (K): N 121.001 121.001 121.010 -0.009 RESID 179 (K): HA 4.098 4.098 4.237 -0.139 RESID 179 (K): C 176.026 176.026 176.117 -0.091 RESID 179 (K): CA 59.027 59.027 56.485 2.542 RESID 179 (K): CB 33.377 33.377 31.580 1.797 RESID 179 (K): H 8.990 8.990 8.455 0.535 RESID 180 (A): N 126.810 126.810 128.503 -1.693 RESID 180 (A): HA 4.565 4.565 4.803 -0.238 RESID 180 (A): C 175.318 175.318 176.007 -0.689 RESID 180 (A): CA 51.432 51.432 50.853 0.579 RESID 180 (A): CB 19.201 19.201 20.498 -1.297 RESID 180 (A): H 8.378 8.378 8.553 -0.175 RESID 181 (L): N 122.300 122.300 124.396 -2.096 RESID 181 (L): HA 4.401 4.401 4.579 -0.178 RESID 181 (L): CA 54.737 54.737 54.480 0.257 RESID 181 (L): CB 43.199 43.199 42.083 1.116 RESID 181 (L): H 8.001 8.001 8.732 -0.731 RESID 182 (S): HA 4.406 4.406 4.719 -0.313 RESID 182 (S): CA 58.100 58.100 56.345 1.755 RESID 182 (S): CB 64.440 64.440 64.611 -0.170 RESID 183 (K): HA 4.101 4.101 4.184 -0.083 RESID 183 (K): C 177.343 177.343 179.295 -1.952 RESID 183 (K): CA 57.744 57.744 58.536 -0.792 RESID 183 (K): CB 32.586 32.586 32.166 0.420 RESID 184 (Q): N 120.056 120.056 118.376 1.680 RESID 184 (Q): HA 4.167 4.167 4.125 0.042 RESID 184 (Q): C 176.718 176.718 177.620 -0.902 RESID 184 (Q): CA 56.981 56.981 59.421 -2.440 RESID 184 (Q): CB 28.990 28.990 28.603 0.387 RESID 184 (Q): H 8.320 8.320 8.302 0.018 RESID 185 (E): N 121.610 121.610 119.256 2.354 RESID 185 (E): HA 4.132 4.132 4.092 0.040 RESID 185 (E): C 177.117 177.117 178.697 -1.580 RESID 185 (E): CA 57.234 57.234 58.578 -1.344 RESID 185 (E): CB 30.235 30.235 28.748 1.487 RESID 185 (E): H 8.143 8.143 8.411 -0.268 RESID 186 (M): N 120.092 120.092 117.641 2.451 RESID 186 (M): HA 4.289 4.289 4.322 -0.033 RESID 186 (M): C 176.438 176.438 177.793 -1.355 RESID 186 (M): CA 56.069 56.069 57.844 -1.775 RESID 186 (M): CB 32.847 32.847 32.600 0.247 RESID 186 (M): H 8.195 8.195 8.612 -0.417 RESID 187 (A): N 124.104 124.104 119.085 5.019 RESID 187 (A): HA 4.297 4.297 4.342 -0.045 RESID 187 (A): C 178.107 178.107 177.194 0.913 RESID 187 (A): CA 52.912 52.912 51.731 1.181 RESID 187 (A): CB 19.060 19.060 18.854 0.206 RESID 187 (A): H 8.060 8.060 7.495 0.565 RESID 188 (S): N 114.374 114.374 113.325 1.049 RESID 188 (S): HA 4.357 4.357 4.193 0.164 RESID 188 (S): C 174.757 174.757 174.273 0.484 RESID 188 (S): CA 58.598 58.598 58.863 -0.265 RESID 188 (S): CB 63.734 63.734 61.821 1.913 RESID 188 (S): H 8.173 8.173 7.541 0.632 RESID 189 (A): N 125.637 125.637 125.206 0.431 RESID 189 (A): HA 4.246 4.246 4.314 -0.068 RESID 189 (A): CA 53.015 53.015 51.207 1.808 RESID 189 (A): CB 19.069 19.069 18.197 0.872 RESID 189 (A): H 8.207 8.207 8.090 0.117 N HA C CA CB H RESID 6 (S): -1.615 -0.147 ----- -0.490 -0.156 -0.087 RESID 7 (P): ----- -0.249 0.884 0.657 -0.883 ----- RESID 8 (K): 3.581 -0.043 1.319 0.355 0.788 0.188 RESID 9 (E): -2.091 0.175 ----- -0.568 0.779 0.173 RESID 10 (P): ----- -0.019 -0.295 0.930 -0.411 ----- RESID 11 (E): 1.573 -0.223 -0.050 -0.266 1.013 -0.329 RESID 12 (Q): -1.226 -0.180 0.871 0.613 0.294 0.421 RESID 13 (L): -0.660 -0.177 -0.983 0.223 0.035 -0.282 RESID 14 (R): 0.155 -0.120 -3.133 0.079 -1.310 -0.025 RESID 15 (K): -1.566 0.036 ----- 0.204 0.182 -1.017 RESID 16 (L): 3.578 -0.231 0.668 0.202 -0.713 0.738 RESID 17 (F): -1.163 -0.643 0.418 1.094 -0.665 -0.366 RESID 18 (I): -1.121 -0.262 -0.991 1.221 0.081 -0.107 RESID 19 (G): 0.402 ----- 0.624 0.516 ----- -0.825 RESID 20 (G): -3.394 ----- 1.181 1.424 ----- 0.461 RESID 21 (L): -4.959 -0.163 2.324 -0.078 0.204 -0.421 RESID 22 (S): 0.721 -0.328 2.227 0.209 -1.892 1.075 RESID 23 (F): 9.899 -0.222 -0.508 0.395 -1.197 0.038 RESID 24 (E): -0.425 -0.356 1.735 1.243 -1.206 0.566 RESID 25 (T): -0.149 -0.169 -0.096 1.191 -0.714 -0.152 RESID 26 (T): 4.063 -0.177 -0.474 0.509 0.771 0.226 RESID 27 (D): -1.745 -0.388 0.826 1.150 -0.665 -0.057 RESID 28 (E): -2.466 -0.206 0.056 1.270 -0.241 -0.273 RESID 29 (S): 3.691 -0.050 1.380 0.644 ----- 0.765 RESID 30 (L): 2.620 -0.109 0.636 0.364 0.735 0.256 RESID 31 (R): 2.053 0.015 -0.585 -0.619 0.624 -0.269 RESID 32 (S): -0.015 -0.094 0.081 -0.176 -0.094 0.124 RESID 33 (H): -4.705 -0.047 -0.194 0.541 0.348 -0.192 RESID 34 (F): -5.605 -0.333 0.738 2.176 -0.616 -0.356 RESID 35 (E): 3.547 0.655 -1.334 -0.886 -0.608 0.513 RESID 36 (Q): -0.449 -0.218 -0.929 0.527 -0.404 -0.531 RESID 37 (W): -2.324 -0.375 -2.810 3.061 -2.100 -0.819 RESID 38 (G): 0.822 ----- -0.829 0.212 ----- -0.369 RESID 39 (T): -2.039 0.006 -0.622 -0.878 0.609 0.173 RESID 40 (L): -1.352 0.437 0.384 -1.573 -0.665 0.186 RESID 41 (T): 3.209 -0.216 0.535 0.514 -2.762 -0.071 RESID 42 (D): -1.831 -0.222 0.936 -0.071 -0.044 -0.311 RESID 43 (C): 1.053 -0.489 -0.627 1.780 -3.909 -0.136 RESID 44 (V): -0.801 0.090 -0.194 -0.391 0.232 -0.296 RESID 45 (V): -3.125 -0.227 1.404 -0.106 0.878 -0.219 RESID 46 (M): -1.066 0.162 0.438 0.226 0.649 0.386 RESID 47 (R): -2.517 0.072 ----- -0.200 1.611 0.428 RESID 48 (D): 2.833 -0.152 -0.016 0.225 1.131 0.040 RESID 49 (P): ----- 0.031 -0.706 -0.216 0.063 ----- RESID 50 (N): -1.112 0.069 -0.093 -0.337 -0.093 0.317 RESID 51 (T): -4.435 -0.204 2.012 -0.168 0.651 -0.255 RESID 52 (K): -2.447 -0.171 0.078 0.972 -0.809 0.048 RESID 53 (R): 3.866 -0.446 0.662 2.959 -0.957 0.280 RESID 54 (S): 1.162 -0.157 0.325 0.178 0.210 0.617 RESID 55 (R): -4.114 0.098 1.230 0.241 1.183 0.485 RESID 56 (G): 0.609 ----- -1.425 0.568 ----- 1.393 RESID 57 (F): -1.983 -0.176 -0.291 -0.128 0.872 0.027 RESID 58 (G): 0.464 ----- -1.227 0.650 ----- 0.159 RESID 59 (F): -0.519 0.084 0.508 0.193 0.069 0.171 RESID 60 (V): -0.658 -0.240 -2.057 -0.628 0.670 -0.333 RESID 61 (T): -2.303 0.231 -0.058 -0.689 0.526 -0.763 RESID 62 (Y): -1.418 0.655 -0.585 -0.478 2.180 -0.634 RESID 63 (A): -2.311 -0.224 1.024 1.143 -0.428 -0.033 RESID 64 (T): -6.784 0.246 0.090 -1.597 0.884 0.228 RESID 65 (V): -4.012 -0.059 0.566 0.198 -0.763 0.143 RESID 66 (E): 2.909 -0.087 1.530 0.728 0.176 -0.063 RESID 67 (E): 3.623 -0.220 -1.282 0.525 0.683 -0.057 RESID 68 (V): -1.469 0.032 0.644 0.447 -0.042 -0.143 RESID 69 (D): -0.805 -0.080 0.202 -0.552 -0.504 0.488 RESID 70 (A): 1.524 0.034 1.251 0.137 -0.281 0.090 RESID 71 (A): 2.111 -0.718 2.524 0.629 -0.346 0.975 RESID 72 (M): 0.911 0.226 1.025 -1.932 -1.516 0.337 RESID 73 (N): 1.418 0.028 -0.565 -0.817 0.722 -0.252 RESID 74 (A): 1.439 0.053 -2.183 0.094 0.471 -0.055 RESID 75 (R): -3.542 -0.546 ----- -0.681 0.326 -0.501 RESID 76 (P): ----- -0.146 -0.365 -1.106 2.144 ----- RESID 77 (H): 3.062 -0.296 -1.276 0.551 -0.574 1.081 RESID 78 (K): 1.314 -0.295 0.789 -0.642 -0.984 -0.283 RESID 79 (V): -0.061 -0.003 1.043 0.745 -0.685 0.719 RESID 80 (D): 2.379 -0.073 -0.041 0.851 -0.885 0.504 RESID 81 (G): -2.006 ----- -0.247 -0.047 ----- -0.011 RESID 82 (R): 0.732 -0.003 -0.118 -1.202 -0.763 0.060 RESID 83 (V): -2.105 -0.079 1.812 1.841 -1.407 0.008 RESID 84 (V): -2.476 -0.231 0.574 0.208 -1.772 -0.404 RESID 85 (E): -1.791 0.120 ----- 0.509 0.665 -0.415 RESID 86 (P): ----- 0.243 -0.256 -0.810 0.071 ----- RESID 87 (K): 0.171 -0.377 -0.385 1.270 -0.565 0.567 RESID 88 (R): 2.003 -0.003 0.315 1.146 -0.163 -0.018 RESID 89 (A): -4.110 -0.226 0.436 1.663 0.445 0.333 RESID 90 (V): -7.453 0.279 -1.078 -1.569 1.448 0.204 RESID 91 (S): -0.506 0.188 ----- -1.157 -0.425 -0.285 RESID 92 (R): ----- 0.287 -0.967 -3.068 0.657 -0.452 RESID 93 (E): 5.097 0.066 -1.652 -1.300 0.887 0.029 RESID 94 (D): 2.746 -0.036 -1.738 -1.564 -0.372 0.511 RESID 95 (S): 0.632 0.251 -0.875 -1.298 1.637 -0.132 RESID 96 (Q): 1.920 0.098 -0.125 -0.685 0.014 0.823 RESID 97 (R): 2.299 -0.153 ----- 1.652 0.937 0.386 RESID 98 (P): ----- 0.017 0.151 0.124 0.635 ----- RESID 99 (G): -3.699 ----- -0.504 0.639 ----- -0.221 RESID 100 (A): 1.081 0.093 ----- -0.380 -0.154 0.563 RESID 101 (H): ----- 0.073 0.736 1.931 1.594 ----- RESID 102 (L): 4.256 -0.103 -0.520 0.784 -0.842 0.770 RESID 103 (T): -2.104 0.041 0.774 -1.412 1.408 -0.589 RESID 104 (V): -3.523 -0.414 0.580 1.841 0.217 0.443 RESID 105 (K): -7.170 -0.087 -1.923 1.210 0.752 -0.429 RESID 106 (K): 2.614 0.316 -0.210 -0.313 0.853 -0.537 RESID 107 (I): -2.128 -0.072 0.748 -0.265 -1.106 0.677 RESID 108 (F): -0.095 0.333 0.127 0.505 -0.224 0.093 RESID 109 (V): 1.050 -0.172 0.209 0.578 0.343 0.440 RESID 110 (G): 0.888 ----- 1.122 0.243 ----- 0.613 RESID 111 (G): -4.010 ----- ----- 1.301 ----- -0.232 RESID 116 (T): ----- -0.529 -0.353 1.744 ----- ----- RESID 117 (E): 7.056 -0.062 0.959 -0.261 0.357 2.354 RESID 118 (E): -1.131 -0.358 1.305 1.420 -0.580 0.359 RESID 119 (H): -3.920 -0.010 -1.504 -1.522 -0.695 -0.661 RESID 120 (H): 0.697 0.068 2.267 1.130 2.591 -1.516 RESID 121 (L): 1.212 -0.149 -0.351 -0.040 1.385 -0.494 RESID 122 (R): 0.645 -0.288 -1.139 0.778 0.589 -0.157 RESID 123 (D): -1.818 -0.105 -0.138 -0.230 -0.343 0.350 RESID 124 (Y): -4.557 0.100 -0.074 0.553 0.928 -0.225 RESID 125 (F): -3.639 0.281 0.262 2.076 0.119 -0.088 RESID 126 (E): 1.982 0.477 0.277 0.079 -0.656 0.892 RESID 127 (Q): -0.445 0.038 -1.512 -0.129 0.310 -0.516 RESID 128 (Y): -1.049 -0.027 -0.202 -0.034 -0.266 0.210 RESID 129 (G): 4.177 ----- -1.569 -0.352 ----- -0.101 RESID 130 (K): -3.722 -0.391 1.124 0.625 -0.238 -0.452 RESID 131 (I): 1.086 -0.170 -0.059 1.098 0.924 -0.356 RESID 132 (E): 2.630 -0.074 -0.042 0.142 0.554 0.407 RESID 133 (V): -2.399 0.050 -0.697 0.441 -0.164 -0.228 RESID 134 (I): 1.750 0.133 -0.743 0.586 0.548 -0.252 RESID 135 (E): -0.791 0.007 -0.008 -0.937 2.830 0.489 RESID 136 (I): 1.028 -0.428 0.369 1.610 0.079 0.564 RESID 137 (M): 0.150 -0.270 1.193 1.486 -3.331 -0.671 RESID 138 (T): 4.042 0.234 -0.827 -0.145 2.040 0.328 RESID 139 (D): 0.525 0.433 ----- -1.508 -0.193 0.175 RESID 140 (R): ----- -0.195 0.764 ----- 0.128 ----- RESID 141 (G): 1.090 ----- -0.672 1.030 ----- 0.087 RESID 142 (S): -2.287 0.113 0.330 -0.528 1.481 -0.640 RESID 143 (G): 3.874 ----- 0.204 -0.136 ----- 0.640 RESID 144 (K): 0.780 -0.192 0.896 2.371 -0.379 0.021 RESID 145 (K): 2.215 -0.048 1.871 0.531 1.185 0.276 RESID 146 (R): -1.883 -0.247 ----- 0.934 -3.146 0.008 RESID 147 (G): -1.096 ----- 0.656 -0.816 ----- -0.359 RESID 148 (F): -2.145 -0.161 -0.457 -0.824 0.922 0.114 RESID 149 (A): 0.772 0.107 -0.159 -1.498 2.471 -0.014 RESID 150 (F): -1.314 0.470 1.882 -1.333 -1.290 -0.368 RESID 151 (V): 1.769 -0.080 -0.034 0.739 -2.102 0.126 RESID 152 (T): -2.244 0.224 0.324 -0.477 0.427 -0.068 RESID 153 (F): 1.372 0.402 -0.456 -0.416 0.377 0.265 RESID 154 (D): -2.073 -0.092 0.135 -0.167 -0.070 -0.830 RESID 155 (D): 1.038 -0.021 0.233 0.259 0.028 0.590 RESID 156 (H): 1.210 -0.260 0.632 1.294 -0.038 0.098 RESID 157 (D): 2.255 -0.083 0.224 -0.724 0.463 0.758 RESID 158 (S): -0.500 -0.246 -1.139 0.149 0.290 -0.809 RESID 159 (V): -3.920 -0.210 0.269 0.244 -0.238 -0.555 RESID 160 (D): -0.828 -0.045 -0.038 0.363 -0.495 -0.386 RESID 161 (K): -1.924 0.008 -0.325 -0.727 0.702 -0.307 RESID 162 (I): 2.805 -0.527 1.112 0.682 1.065 0.329 RESID 163 (V): -8.527 0.082 -0.360 -0.871 -0.653 0.227 RESID 164 (I): 0.222 0.202 -0.023 -0.270 0.052 -0.437 RESID 165 (Q): 2.751 0.018 -0.142 0.197 1.469 -0.271 RESID 166 (K): -0.824 -0.101 -0.155 0.661 0.030 -0.616 RESID 167 (Y): -1.385 0.079 -0.402 -0.430 -0.897 -0.056 RESID 168 (H): 0.842 -0.536 0.375 0.242 0.032 -0.227 RESID 169 (T): 3.417 -0.510 -0.464 0.037 -0.994 0.101 RESID 170 (V): -0.846 -0.304 1.262 1.202 1.382 -0.196 RESID 171 (N): -1.047 -0.331 -0.991 -0.278 -0.510 0.312 RESID 172 (G): -1.971 ----- -0.779 0.005 ----- -0.112 RESID 173 (H): -2.914 0.313 ----- -1.632 2.991 -0.275 RESID 174 (N): -1.098 -0.604 0.128 1.538 -0.331 0.498 RESID 175 (C): 6.533 -0.092 0.366 3.243 -1.721 0.077 RESID 176 (E): 3.113 0.117 0.131 -0.401 0.545 -0.741 RESID 177 (V): -3.719 0.168 1.313 -0.891 0.185 -0.238 RESID 178 (R): -2.787 -0.021 1.037 -0.035 0.747 0.119 RESID 179 (K): -0.009 -0.139 -0.091 2.542 1.797 0.535 RESID 180 (A): -1.693 -0.238 -0.689 0.579 -1.297 -0.175 RESID 181 (L): -2.096 -0.178 ----- 0.257 1.116 -0.731 RESID 182 (S): ----- -0.313 ----- 1.755 -0.170 ----- RESID 183 (K): ----- -0.083 -1.952 -0.792 0.420 ----- RESID 184 (Q): 1.680 0.042 -0.902 -2.440 0.387 0.018 RESID 185 (E): 2.354 0.040 -1.580 -1.344 1.487 -0.268 RESID 186 (M): 2.451 -0.033 -1.355 -1.775 0.247 -0.417 RESID 187 (A): 5.019 -0.045 0.913 1.181 0.206 0.565 RESID 188 (S): 1.049 0.164 0.484 -0.265 1.913 0.632 RESID 189 (A): 0.431 -0.068 ----- 1.808 0.872 0.117 DATA CS_STAT_INFO N RMS: 2.796 ppm Count: 169 Average Difference: 0.185 +/- 2.798 ppm DATA CS_STAT_INFO HA RMS: 0.270 ppm Count: 195 Average Difference: 0.053 +/- 0.266 ppm DATA CS_STAT_INFO C RMS: 0.991 ppm Count: 165 Average Difference: -0.042 +/- 0.993 ppm DATA CS_STAT_INFO CA RMS: 1.051 ppm Count: 180 Average Difference: -0.194 +/- 1.036 ppm DATA CS_STAT_INFO CB RMS: 1.080 ppm Count: 165 Average Difference: -0.091 +/- 1.080 ppm DATA CS_STAT_INFO HN RMS: 0.488 ppm Count: 170 Average Difference: -0.024 +/- 0.489 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 5 (E): N 122.509 122.509 121.929 0.580 RESID 5 (E): HA 4.345 4.345 4.323 0.022 RESID 5 (E): C 176.240 176.240 175.277 0.963 RESID 5 (E): CA 56.190 56.190 56.909 -0.719 RESID 5 (E): CB 30.611 30.611 30.376 0.235 RESID 5 (E): H 8.321 8.321 7.404 0.917 RESID 6 (S): N 118.728 118.728 118.504 0.224 RESID 6 (S): HA 4.342 4.342 4.812 -0.470 RESID 6 (S): CA 56.305 56.305 55.925 0.380 RESID 6 (S): CB 63.241 63.241 63.413 -0.172 RESID 6 (S): H 8.349 8.349 8.192 0.157 RESID 7 (P): HA 4.427 4.427 4.575 -0.148 RESID 7 (P): C 177.027 177.027 176.423 0.604 RESID 7 (P): CA 63.271 63.271 62.780 0.491 RESID 7 (P): CB 32.111 32.111 32.489 -0.378 RESID 8 (K): N 121.819 121.819 122.653 -0.834 RESID 8 (K): HA 4.290 4.290 4.446 -0.156 RESID 8 (K): C 177.015 177.015 176.319 0.696 RESID 8 (K): CA 56.455 56.455 57.235 -0.780 RESID 8 (K): CB 33.341 33.341 32.845 0.496 RESID 8 (K): H 8.445 8.445 8.649 -0.204 RESID 9 (E): N 121.243 121.243 121.282 -0.039 RESID 9 (E): HA 4.606 4.606 4.673 -0.067 RESID 9 (E): CA 54.480 54.480 53.669 0.811 RESID 9 (E): CB 29.572 29.572 29.214 0.358 RESID 9 (E): H 8.313 8.313 7.956 0.357 RESID 10 (P): HA 4.335 4.335 4.376 -0.041 RESID 10 (P): C 177.491 177.491 177.600 -0.109 RESID 10 (P): CA 63.587 63.587 62.661 0.926 RESID 10 (P): CB 32.374 32.374 32.839 -0.465 RESID 11 (E): N 123.071 123.071 119.676 3.395 RESID 11 (E): HA 3.686 3.686 3.882 -0.196 RESID 11 (E): C 177.984 177.984 177.870 0.114 RESID 11 (E): CA 59.651 59.651 59.334 0.317 RESID 11 (E): CB 29.819 29.819 29.084 0.735 RESID 11 (E): H 8.692 8.692 8.790 -0.098 RESID 12 (Q): N 116.079 116.079 116.093 -0.014 RESID 12 (Q): HA 3.979 3.979 4.194 -0.215 RESID 12 (Q): C 177.579 177.579 177.688 -0.109 RESID 12 (Q): CA 58.526 58.526 58.176 0.350 RESID 12 (Q): CB 28.112 28.112 28.248 -0.136 RESID 12 (Q): H 8.647 8.647 8.362 0.285 RESID 13 (L): N 116.530 116.530 119.518 -2.988 RESID 13 (L): HA 4.264 4.264 4.376 -0.112 RESID 13 (L): C 177.080 177.080 176.541 0.539 RESID 13 (L): CA 55.945 55.945 56.485 -0.540 RESID 13 (L): CB 42.317 42.317 42.617 -0.300 RESID 13 (L): H 7.471 7.471 7.665 -0.194 RESID 14 (R): N 116.981 116.981 112.178 4.803 RESID 14 (R): HA 4.417 4.417 4.542 -0.125 RESID 14 (R): C 172.996 172.996 175.276 -2.280 RESID 14 (R): CA 56.067 56.067 55.206 0.861 RESID 14 (R): CB 29.944 29.944 30.651 -0.708 RESID 14 (R): H 7.576 7.576 7.300 0.276 RESID 15 (K): N 119.990 119.990 121.997 -2.007 RESID 15 (K): HA 5.198 5.198 5.116 0.082 RESID 15 (K): CA 55.301 55.301 55.220 0.081 RESID 15 (K): CB 35.888 35.888 35.466 0.422 RESID 15 (K): H 6.946 6.946 7.472 -0.526 RESID 16 (L): N 126.081 126.081 123.123 2.958 RESID 16 (L): HA 5.016 5.016 5.288 -0.272 RESID 16 (L): C 176.309 176.309 175.620 0.689 RESID 16 (L): CA 53.334 53.334 53.078 0.256 RESID 16 (L): CB 45.062 45.062 45.456 -0.394 RESID 16 (L): H 9.605 9.605 9.026 0.579 RESID 17 (F): N 123.569 123.569 125.086 -1.517 RESID 17 (F): HA 4.585 4.585 5.165 -0.580 RESID 17 (F): C 174.362 174.362 173.962 0.400 RESID 17 (F): CA 57.153 57.153 55.972 1.181 RESID 17 (F): CB 40.603 40.603 41.101 -0.498 RESID 17 (F): H 9.023 9.023 9.361 -0.338 RESID 18 (I): N 126.932 126.932 128.172 -1.240 RESID 18 (I): HA 4.029 4.029 4.251 -0.222 RESID 18 (I): C 173.832 173.832 174.825 -0.993 RESID 18 (I): CA 59.156 59.156 57.907 1.249 RESID 18 (I): CB 36.909 36.909 36.748 0.161 RESID 18 (I): H 8.486 8.486 8.606 -0.120 RESID 19 (G): N 112.953 112.953 112.588 0.365 RESID 19 (G): C 174.426 174.426 173.779 0.647 RESID 19 (G): CA 43.611 43.611 43.064 0.547 RESID 19 (G): H 7.948 7.948 8.656 -0.708 RESID 20 (G): N 107.584 107.584 110.643 -3.059 RESID 20 (G): C 175.563 175.563 174.332 1.231 RESID 20 (G): CA 46.530 46.530 45.097 1.433 RESID 20 (G): H 8.542 8.542 8.067 0.475 RESID 21 (L): N 115.232 115.232 119.931 -4.699 RESID 21 (L): HA 4.025 4.025 4.192 -0.167 RESID 21 (L): C 179.121 179.121 176.444 2.677 RESID 21 (L): CA 54.192 54.192 54.188 0.004 RESID 21 (L): CB 42.892 42.892 42.865 0.027 RESID 21 (L): H 7.472 7.472 7.881 -0.409 RESID 22 (S): N 114.737 114.737 113.655 1.082 RESID 22 (S): HA 4.125 4.125 4.498 -0.373 RESID 22 (S): C 177.842 177.842 175.507 2.335 RESID 22 (S): CA 57.635 57.635 57.354 0.281 RESID 22 (S): CB 63.106 63.106 65.180 -2.074 RESID 22 (S): H 9.136 9.136 8.060 1.076 RESID 23 (F): N 128.194 128.194 118.318 9.876 RESID 23 (F): HA 4.307 4.307 4.511 -0.204 RESID 23 (F): C 175.626 175.626 175.974 -0.348 RESID 23 (F): CA 60.205 60.205 59.642 0.562 RESID 23 (F): CB 37.570 37.570 38.626 -1.056 RESID 23 (F): H 9.034 9.034 9.010 0.024 RESID 24 (E): N 116.093 116.093 117.455 -1.362 RESID 24 (E): HA 4.255 4.255 4.522 -0.267 RESID 24 (E): C 177.429 177.429 176.070 1.359 RESID 24 (E): CA 56.522 56.522 55.231 1.291 RESID 24 (E): CB 29.980 29.980 30.635 -0.655 RESID 24 (E): H 8.295 8.295 7.626 0.669 RESID 25 (T): N 118.836 118.836 119.041 -0.205 RESID 25 (T): HA 4.091 4.091 4.268 -0.177 RESID 25 (T): C 174.238 174.238 174.515 -0.277 RESID 25 (T): CA 64.862 64.862 63.770 1.092 RESID 25 (T): CB 68.584 68.584 68.950 -0.366 RESID 25 (T): H 7.280 7.280 7.317 -0.037 RESID 26 (T): N 119.434 119.434 116.915 2.519 RESID 26 (T): HA 4.484 4.484 4.622 -0.138 RESID 26 (T): C 174.563 174.563 175.187 -0.624 RESID 26 (T): CA 59.361 59.361 59.437 -0.076 RESID 26 (T): CB 72.727 72.727 71.310 1.417 RESID 26 (T): H 8.447 8.447 8.269 0.178 RESID 27 (D): N 120.342 120.342 122.717 -2.375 RESID 27 (D): HA 3.920 3.920 4.321 -0.401 RESID 27 (D): C 178.347 178.347 177.382 0.965 RESID 27 (D): CA 58.148 58.148 57.230 0.918 RESID 27 (D): CB 39.954 39.954 40.699 -0.745 RESID 27 (D): H 8.794 8.794 8.902 -0.108 RESID 28 (E): N 116.494 116.494 119.030 -2.536 RESID 28 (E): HA 3.993 3.993 4.203 -0.210 RESID 28 (E): C 178.987 178.987 179.008 -0.021 RESID 28 (E): CA 60.281 60.281 58.820 1.461 RESID 28 (E): CB 29.193 29.193 28.610 0.583 RESID 28 (E): H 8.444 8.444 8.740 -0.296 RESID 29 (S): N 120.532 120.532 115.539 4.993 RESID 29 (S): HA 4.333 4.333 4.370 -0.037 RESID 29 (S): C 178.125 178.125 176.382 1.743 RESID 29 (S): CA 61.720 61.720 60.642 1.078 RESID 29 (S): H 8.384 8.384 7.317 1.067 RESID 30 (L): N 126.754 126.754 123.862 2.892 RESID 30 (L): HA 4.080 4.080 4.151 -0.071 RESID 30 (L): C 178.341 178.341 177.801 0.540 RESID 30 (L): CA 58.073 58.073 58.021 0.052 RESID 30 (L): CB 42.524 42.524 41.716 0.808 RESID 30 (L): H 8.487 8.487 8.331 0.156 RESID 31 (R): N 121.192 121.192 118.938 2.254 RESID 31 (R): HA 3.863 3.863 3.861 0.002 RESID 31 (R): C 177.765 177.765 178.210 -0.445 RESID 31 (R): CA 59.706 59.706 60.393 -0.687 RESID 31 (R): CB 30.648 30.648 30.040 0.608 RESID 31 (R): H 7.980 7.980 8.563 -0.583 RESID 32 (S): N 112.868 112.868 112.726 0.142 RESID 32 (S): HA 4.104 4.104 4.176 -0.072 RESID 32 (S): C 176.416 176.416 176.300 0.116 RESID 32 (S): CA 61.437 61.437 61.453 -0.016 RESID 32 (S): CB 62.933 62.933 63.026 -0.093 RESID 32 (S): H 8.295 8.295 7.963 0.332 RESID 33 (H): N 115.910 115.910 121.571 -5.661 RESID 33 (H): HA 4.346 4.346 4.304 0.042 RESID 33 (H): C 177.510 177.510 177.676 -0.166 RESID 33 (H): CA 60.373 60.373 59.867 0.506 RESID 33 (H): CB 30.776 30.776 29.974 0.802 RESID 33 (H): H 7.406 7.406 7.916 -0.510 RESID 34 (F): N 113.562 113.562 118.867 -5.305 RESID 34 (F): HA 4.526 4.526 4.883 -0.357 RESID 34 (F): C 179.061 179.061 178.496 0.565 RESID 34 (F): CA 64.104 64.104 61.998 2.106 RESID 34 (F): CB 38.379 38.379 39.148 -0.769 RESID 34 (F): H 8.227 8.227 8.612 -0.385 RESID 35 (E): N 124.490 124.490 120.691 3.799 RESID 35 (E): HA 4.962 4.962 4.420 0.542 RESID 35 (E): C 176.476 176.476 177.754 -1.278 RESID 35 (E): CA 57.950 57.950 58.415 -0.465 RESID 35 (E): CB 28.690 28.690 29.328 -0.638 RESID 35 (E): H 9.219 9.219 8.695 0.524 RESID 36 (Q): N 116.596 116.596 117.452 -0.856 RESID 36 (Q): HA 3.706 3.706 3.939 -0.233 RESID 36 (Q): C 176.486 176.486 177.388 -0.902 RESID 36 (Q): CA 58.206 58.206 57.752 0.454 RESID 36 (Q): CB 27.731 27.731 28.182 -0.451 RESID 36 (Q): H 7.011 7.011 7.531 -0.520 RESID 37 (W): N 114.690 114.690 117.076 -2.386 RESID 37 (W): HA 4.481 4.481 4.859 -0.378 RESID 37 (W): C 173.662 173.662 176.412 -2.750 RESID 37 (W): CA 61.557 61.557 58.418 3.139 RESID 37 (W): CB 29.074 29.074 31.199 -2.125 RESID 37 (W): H 7.017 7.017 7.871 -0.854 RESID 38 (G): N 105.060 105.060 104.274 0.786 RESID 38 (G): C 171.596 171.596 172.431 -0.835 RESID 38 (G): CA 45.545 45.545 44.929 0.616 RESID 38 (G): H 7.294 7.294 7.646 -0.352 RESID 39 (T): N 117.179 117.179 118.314 -1.135 RESID 39 (T): HA 4.231 4.231 4.239 -0.008 RESID 39 (T): C 173.760 173.760 174.163 -0.403 RESID 39 (T): CA 62.904 62.904 64.462 -1.558 RESID 39 (T): CB 69.813 69.813 68.839 0.974 RESID 39 (T): H 8.770 8.770 8.501 0.269 RESID 40 (L): N 126.702 126.702 128.179 -1.477 RESID 40 (L): HA 4.943 4.943 4.514 0.429 RESID 40 (L): C 178.358 178.358 177.838 0.520 RESID 40 (L): CA 52.969 52.969 54.551 -1.582 RESID 40 (L): CB 41.893 41.893 42.537 -0.644 RESID 40 (L): H 8.831 8.831 8.499 0.332 RESID 41 (T): N 117.175 117.175 114.263 2.912 RESID 41 (T): HA 4.197 4.197 4.390 -0.193 RESID 41 (T): C 175.050 175.050 174.717 0.333 RESID 41 (T): CA 62.668 62.668 62.487 0.181 RESID 41 (T): CB 67.618 67.618 70.478 -2.860 RESID 41 (T): H 8.926 8.926 8.883 0.043 RESID 42 (D): N 118.764 118.764 120.232 -1.468 RESID 42 (D): HA 4.620 4.620 4.827 -0.207 RESID 42 (D): C 174.637 174.637 173.825 0.812 RESID 42 (D): CA 54.235 54.235 53.955 0.280 RESID 42 (D): CB 44.253 44.253 43.893 0.360 RESID 42 (D): H 7.513 7.513 7.723 -0.210 RESID 43 (C): N 123.632 123.632 123.166 0.466 RESID 43 (C): HA 4.842 4.842 5.461 -0.619 RESID 43 (C): C 171.885 171.885 172.294 -0.409 RESID 43 (C): CA 59.376 59.376 57.883 1.492 RESID 43 (C): CB 26.377 26.377 30.274 -3.897 RESID 43 (C): H 8.436 8.436 8.656 -0.220 RESID 44 (V): N 126.787 126.787 126.591 0.196 RESID 44 (V): HA 4.576 4.576 4.550 0.026 RESID 44 (V): C 173.371 173.371 173.487 -0.116 RESID 44 (V): CA 60.151 60.151 60.575 -0.424 RESID 44 (V): CB 36.424 36.424 35.999 0.425 RESID 44 (V): H 8.737 8.737 8.827 -0.090 RESID 45 (V): N 125.522 125.522 127.213 -1.691 RESID 45 (V): HA 3.711 3.711 4.063 -0.352 RESID 45 (V): C 176.674 176.674 174.556 2.118 RESID 45 (V): CA 62.509 62.509 61.508 1.001 RESID 45 (V): CB 33.175 33.175 33.215 -0.040 RESID 45 (V): H 8.269 8.269 8.424 -0.155 RESID 46 (M): N 126.833 126.833 127.048 -0.215 RESID 46 (M): HA 4.441 4.441 4.368 0.073 RESID 46 (M): C 175.413 175.413 175.135 0.278 RESID 46 (M): CA 54.852 54.852 55.576 -0.724 RESID 46 (M): CB 30.454 30.454 32.179 -1.725 RESID 46 (M): H 8.445 8.445 8.347 0.098 RESID 47 (R): N 120.697 120.697 121.924 -1.227 RESID 47 (R): HA 4.838 4.838 4.999 -0.161 RESID 47 (R): CA 54.308 54.308 54.397 -0.089 RESID 47 (R): CB 34.048 34.048 34.171 -0.123 RESID 47 (R): H 8.308 8.308 8.359 -0.051 RESID 48 (D): N 125.146 125.146 122.669 2.477 RESID 48 (D): HA 4.686 4.686 4.884 -0.198 RESID 48 (D): C 176.046 176.046 176.071 -0.025 RESID 48 (D): CA 52.106 52.106 52.249 -0.143 RESID 48 (D): CB 42.878 42.878 42.179 0.699 RESID 48 (D): H 8.577 8.577 8.595 -0.018 RESID 49 (P): HA 4.310 4.310 4.295 0.015 RESID 49 (P): C 177.166 177.166 177.926 -0.760 RESID 49 (P): CA 64.584 64.584 64.860 -0.276 RESID 49 (P): CB 32.136 32.136 32.189 -0.053 RESID 50 (N): N 115.474 115.474 117.463 -1.989 RESID 50 (N): HA 4.723 4.723 4.671 0.052 RESID 50 (N): C 176.642 176.642 177.105 -0.463 RESID 50 (N): CA 55.444 55.444 55.584 -0.140 RESID 50 (N): CB 39.455 39.455 39.540 -0.085 RESID 50 (N): H 8.560 8.560 8.231 0.329 RESID 51 (T): N 108.788 108.788 112.783 -3.995 RESID 51 (T): HA 4.264 4.264 4.439 -0.175 RESID 51 (T): C 176.018 176.018 174.274 1.744 RESID 51 (T): CA 62.063 62.063 62.904 -0.841 RESID 51 (T): CB 70.768 70.768 69.884 0.884 RESID 51 (T): H 8.277 8.277 8.622 -0.345 RESID 52 (K): N 114.615 114.615 116.900 -2.285 RESID 52 (K): HA 3.917 3.917 4.204 -0.287 RESID 52 (K): C 175.376 175.376 175.362 0.014 RESID 52 (K): CA 57.902 57.902 57.205 0.697 RESID 52 (K): CB 29.293 29.293 30.533 -1.240 RESID 52 (K): H 8.091 8.091 7.913 0.178 RESID 53 (R): N 120.395 120.395 116.940 3.455 RESID 53 (R): HA 4.169 4.169 4.538 -0.369 RESID 53 (R): C 176.619 176.619 175.600 1.019 RESID 53 (R): CA 56.233 56.233 53.604 2.629 RESID 53 (R): CB 31.045 31.045 31.417 -0.372 RESID 53 (R): H 7.847 7.847 7.637 0.210 RESID 54 (S): N 116.987 116.987 115.751 1.236 RESID 54 (S): HA 4.186 4.186 4.566 -0.381 RESID 54 (S): C 175.755 175.755 175.395 0.360 RESID 54 (S): CA 58.559 58.559 58.098 0.461 RESID 54 (S): CB 63.922 63.922 63.662 0.260 RESID 54 (S): H 8.810 8.810 8.134 0.676 RESID 55 (R): N 123.427 123.427 126.626 -3.199 RESID 55 (R): HA 4.403 4.403 4.437 -0.034 RESID 55 (R): C 177.962 177.962 176.759 1.203 RESID 55 (R): CA 56.096 56.096 55.629 0.467 RESID 55 (R): CB 31.294 31.294 30.376 0.918 RESID 55 (R): H 8.976 8.976 8.628 0.348 RESID 56 (G): N 107.308 107.308 106.899 0.409 RESID 56 (G): C 171.856 171.856 173.254 -1.398 RESID 56 (G): CA 45.669 45.669 45.137 0.532 RESID 56 (G): H 9.375 9.375 7.987 1.388 RESID 57 (F): N 112.537 112.537 114.523 -1.986 RESID 57 (F): HA 5.201 5.201 5.325 -0.124 RESID 57 (F): C 172.646 172.646 172.878 -0.232 RESID 57 (F): CA 54.918 54.918 54.978 -0.061 RESID 57 (F): CB 41.743 41.743 40.829 0.914 RESID 57 (F): H 7.044 7.044 7.016 0.028 RESID 58 (G): N 106.816 106.816 106.191 0.625 RESID 58 (G): C 169.931 169.931 171.156 -1.225 RESID 58 (G): CA 45.304 45.304 44.474 0.830 RESID 58 (G): H 8.345 8.345 8.298 0.047 RESID 59 (F): N 115.179 115.179 115.330 -0.151 RESID 59 (F): HA 5.645 5.645 5.572 0.073 RESID 59 (F): C 174.929 174.929 174.195 0.734 RESID 59 (F): CA 56.541 56.541 56.331 0.210 RESID 59 (F): CB 43.984 43.984 43.789 0.195 RESID 59 (F): H 8.903 8.903 8.749 0.154 RESID 60 (V): N 115.310 115.310 116.085 -0.775 RESID 60 (V): HA 4.540 4.540 4.888 -0.348 RESID 60 (V): C 173.246 173.246 174.917 -1.671 RESID 60 (V): CA 59.421 59.421 60.120 -0.699 RESID 60 (V): CB 34.678 34.678 34.151 0.527 RESID 60 (V): H 8.569 8.569 8.976 -0.407 RESID 61 (T): N 120.158 120.158 122.907 -2.749 RESID 61 (T): HA 5.068 5.068 4.895 0.173 RESID 61 (T): C 173.985 173.985 173.814 0.171 RESID 61 (T): CA 61.033 61.033 61.532 -0.499 RESID 61 (T): CB 70.114 70.114 69.898 0.216 RESID 61 (T): H 8.180 8.180 8.944 -0.764 RESID 62 (Y): N 125.280 125.280 125.919 -0.639 RESID 62 (Y): HA 5.357 5.357 4.815 0.542 RESID 62 (Y): C 176.696 176.696 176.658 0.038 RESID 62 (Y): CA 58.297 58.297 58.454 -0.157 RESID 62 (Y): CB 42.217 42.217 40.273 1.944 RESID 62 (Y): H 8.407 8.407 9.055 -0.648 RESID 63 (A): N 121.648 121.648 124.887 -3.239 RESID 63 (A): HA 4.052 4.052 4.219 -0.167 RESID 63 (A): C 178.252 178.252 177.044 1.208 RESID 63 (A): CA 55.269 55.269 54.734 0.535 RESID 63 (A): CB 19.068 19.068 19.207 -0.139 RESID 63 (A): H 8.749 8.749 8.719 0.030 RESID 64 (T): N 105.238 105.238 110.598 -5.360 RESID 64 (T): HA 4.902 4.902 4.526 0.376 RESID 64 (T): C 174.667 174.667 174.439 0.228 RESID 64 (T): CA 59.184 59.184 60.956 -1.772 RESID 64 (T): CB 73.193 73.193 72.326 0.867 RESID 64 (T): H 7.992 7.992 7.414 0.578 RESID 65 (V): N 120.939 120.939 123.357 -2.418 RESID 65 (V): HA 3.670 3.670 3.787 -0.117 RESID 65 (V): C 177.446 177.446 176.953 0.493 RESID 65 (V): CA 65.535 65.535 65.176 0.359 RESID 65 (V): CB 31.538 31.538 32.022 -0.483 RESID 65 (V): H 8.968 8.968 8.548 0.420 RESID 66 (E): N 120.818 120.818 118.966 1.852 RESID 66 (E): HA 4.045 4.045 3.965 0.080 RESID 66 (E): C 180.056 180.056 178.920 1.136 RESID 66 (E): CA 60.430 60.430 60.070 0.360 RESID 66 (E): CB 28.909 28.909 28.504 0.405 RESID 66 (E): H 8.686 8.686 8.789 -0.103 RESID 67 (E): N 120.729 120.729 118.701 2.028 RESID 67 (E): HA 3.853 3.853 4.021 -0.168 RESID 67 (E): C 177.040 177.040 178.602 -1.562 RESID 67 (E): CA 59.391 59.391 59.314 0.077 RESID 67 (E): CB 29.590 29.590 28.969 0.621 RESID 67 (E): H 7.487 7.487 7.689 -0.202 RESID 68 (V): N 118.408 118.408 119.281 -0.873 RESID 68 (V): HA 3.165 3.165 3.150 0.015 RESID 68 (V): C 178.293 178.293 177.351 0.942 RESID 68 (V): CA 66.391 66.391 66.979 -0.588 RESID 68 (V): CB 31.092 31.092 31.789 -0.697 RESID 68 (V): H 6.882 6.882 7.122 -0.240 RESID 69 (D): N 119.356 119.356 119.980 -0.624 RESID 69 (D): HA 4.128 4.128 4.150 -0.022 RESID 69 (D): C 178.765 178.765 178.019 0.746 RESID 69 (D): CA 57.394 57.394 57.662 -0.268 RESID 69 (D): CB 39.879 39.879 40.785 -0.906 RESID 69 (D): H 8.109 8.109 7.708 0.401 RESID 70 (A): N 123.031 123.031 120.483 2.548 RESID 70 (A): HA 4.070 4.070 3.994 0.076 RESID 70 (A): C 180.518 180.518 179.450 1.068 RESID 70 (A): CA 55.209 55.209 55.159 0.050 RESID 70 (A): CB 18.104 18.104 18.256 -0.152 RESID 70 (A): H 7.736 7.736 8.157 -0.421 RESID 71 (A): N 121.446 121.446 119.277 2.169 RESID 71 (A): HA 3.034 3.034 3.802 -0.768 RESID 71 (A): C 182.248 182.248 179.553 2.695 RESID 71 (A): CA 55.251 55.251 54.577 0.674 RESID 71 (A): CB 17.976 17.976 18.415 -0.439 RESID 71 (A): H 8.101 8.101 7.489 0.612 RESID 72 (M): N 118.027 118.027 117.533 0.494 RESID 72 (M): HA 4.430 4.430 4.170 0.260 RESID 72 (M): C 179.409 179.409 178.375 1.034 RESID 72 (M): CA 56.379 56.379 58.442 -2.063 RESID 72 (M): CB 30.498 30.498 31.771 -1.273 RESID 72 (M): H 8.681 8.681 7.519 1.162 RESID 73 (N): N 119.415 119.415 118.514 0.901 RESID 73 (N): HA 4.627 4.627 4.558 0.069 RESID 73 (N): C 175.014 175.014 177.248 -2.234 RESID 73 (N): CA 54.323 54.323 56.004 -1.681 RESID 73 (N): CB 38.468 38.468 38.306 0.162 RESID 73 (N): H 8.096 8.096 8.346 -0.250 RESID 74 (A): N 122.253 122.253 122.124 0.129 RESID 74 (A): HA 4.299 4.299 4.079 0.220 RESID 74 (A): C 175.305 175.305 176.994 -1.689 RESID 74 (A): CA 51.273 51.273 52.230 -0.957 RESID 74 (A): CB 18.922 18.922 18.634 0.289 RESID 74 (A): H 6.966 6.966 7.378 -0.412 RESID 75 (R): N 116.833 116.833 119.727 -2.894 RESID 75 (R): HA 3.608 3.608 4.206 -0.598 RESID 75 (R): CA 55.086 55.086 55.419 -0.333 RESID 75 (R): CB 30.199 30.199 30.012 0.187 RESID 75 (R): H 6.749 6.749 7.166 -0.417 RESID 76 (P): HA 4.434 4.434 4.505 -0.071 RESID 76 (P): C 175.590 175.590 175.662 -0.072 RESID 76 (P): CA 61.614 61.614 62.483 -0.869 RESID 76 (P): CB 34.982 34.982 32.944 2.038 RESID 77 (H): N 122.039 122.039 118.429 3.610 RESID 77 (H): HA 4.559 4.559 4.930 -0.371 RESID 77 (H): C 173.137 173.137 174.396 -1.259 RESID 77 (H): CA 56.231 56.231 55.593 0.638 RESID 77 (H): CB 32.909 32.909 33.896 -0.987 RESID 77 (H): H 9.384 9.384 8.266 1.118 RESID 78 (K): N 125.607 125.607 123.276 2.331 RESID 78 (K): HA 4.939 4.939 5.199 -0.260 RESID 78 (K): C 174.858 174.858 174.858 0.000 RESID 78 (K): CA 54.755 54.755 55.496 -0.741 RESID 78 (K): CB 33.475 33.475 34.571 -1.096 RESID 78 (K): H 8.485 8.485 8.673 -0.188 RESID 79 (V): N 124.596 124.596 125.767 -1.171 RESID 79 (V): HA 3.955 3.955 4.031 -0.076 RESID 79 (V): C 176.295 176.295 175.455 0.840 RESID 79 (V): CA 60.737 60.737 61.399 -0.662 RESID 79 (V): CB 33.249 33.249 33.119 0.130 RESID 79 (V): H 8.581 8.581 8.230 0.351 RESID 80 (D): N 128.668 128.668 126.177 2.491 RESID 80 (D): HA 4.228 4.228 4.321 -0.093 RESID 80 (D): C 175.744 175.744 176.277 -0.533 RESID 80 (D): CA 55.882 55.882 54.966 0.916 RESID 80 (D): CB 39.692 39.692 40.325 -0.632 RESID 80 (D): H 9.553 9.553 9.228 0.325 RESID 81 (G): N 101.527 101.527 103.772 -2.245 RESID 81 (G): C 173.560 173.560 173.756 -0.196 RESID 81 (G): CA 45.445 45.445 45.514 -0.069 RESID 81 (G): H 8.488 8.488 8.560 -0.072 RESID 82 (R): N 120.493 120.493 119.613 0.880 RESID 82 (R): HA 4.640 4.640 4.641 -0.001 RESID 82 (R): C 174.512 174.512 174.515 -0.003 RESID 82 (R): CA 53.161 53.161 54.571 -1.409 RESID 82 (R): CB 32.507 32.507 33.522 -1.015 RESID 82 (R): H 7.555 7.555 7.448 0.107 RESID 83 (V): N 124.855 124.855 126.131 -1.276 RESID 83 (V): HA 4.501 4.501 4.368 0.133 RESID 83 (V): C 176.701 176.701 175.354 1.347 RESID 83 (V): CA 63.290 63.290 62.964 0.326 RESID 83 (V): CB 30.867 30.867 31.832 -0.965 RESID 83 (V): H 8.633 8.633 8.561 0.072 RESID 84 (V): N 122.944 122.944 124.499 -1.555 RESID 84 (V): HA 4.667 4.667 5.020 -0.353 RESID 84 (V): C 174.969 174.969 174.452 0.517 RESID 84 (V): CA 59.499 59.499 59.102 0.397 RESID 84 (V): CB 32.761 32.761 34.483 -1.722 RESID 84 (V): H 8.391 8.391 8.611 -0.220 RESID 85 (E): N 120.907 120.907 124.619 -3.712 RESID 85 (E): HA 5.087 5.087 4.940 0.147 RESID 85 (E): CA 52.949 52.949 52.410 0.539 RESID 85 (E): CB 31.367 31.367 32.275 -0.908 RESID 85 (E): H 8.681 8.681 9.051 -0.370 RESID 86 (P): HA 5.383 5.383 4.913 0.470 RESID 86 (P): C 175.908 175.908 175.880 0.028 RESID 86 (P): CA 61.444 61.444 62.508 -1.064 RESID 86 (P): CB 32.657 32.657 32.233 0.423 RESID 87 (K): N 121.252 121.252 122.191 -0.939 RESID 87 (K): HA 4.688 4.688 5.081 -0.393 RESID 87 (K): C 175.676 175.676 175.661 0.015 RESID 87 (K): CA 55.101 55.101 54.467 0.634 RESID 87 (K): CB 36.608 36.608 36.612 -0.004 RESID 87 (K): H 9.397 9.397 8.857 0.540 RESID 88 (R): N 123.272 123.272 120.745 2.527 RESID 88 (R): HA 4.375 4.375 4.439 -0.064 RESID 88 (R): C 177.011 177.011 176.475 0.536 RESID 88 (R): CA 57.209 57.209 55.918 1.291 RESID 88 (R): CB 30.452 30.452 30.862 -0.410 RESID 88 (R): H 8.940 8.940 8.833 0.107 RESID 89 (A): N 126.260 126.260 131.176 -4.916 RESID 89 (A): HA 4.259 4.259 4.536 -0.277 RESID 89 (A): C 177.452 177.452 176.821 0.631 RESID 89 (A): CA 53.712 53.712 51.811 1.901 RESID 89 (A): CB 18.824 18.824 18.808 0.016 RESID 89 (A): H 8.424 8.424 8.199 0.225 RESID 90 (V): N 115.835 115.835 122.341 -6.506 RESID 90 (V): HA 4.182 4.182 4.010 0.172 RESID 90 (V): C 175.397 175.397 177.431 -2.034 RESID 90 (V): CA 61.516 61.516 62.576 -1.060 RESID 90 (V): CB 33.448 33.448 31.706 1.742 RESID 90 (V): H 7.892 7.892 7.644 0.248 RESID 91 (S): N 119.224 119.224 118.430 0.794 RESID 91 (S): HA 4.420 4.420 4.366 0.054 RESID 91 (S): CA 57.888 57.888 59.295 -1.407 RESID 91 (S): CB 63.788 63.788 63.971 -0.183 RESID 91 (S): H 8.327 8.327 8.688 -0.361 RESID 92 (R): HA 4.231 4.231 3.987 0.244 RESID 92 (R): C 176.651 176.651 178.702 -2.051 RESID 92 (R): CA 56.671 56.671 59.375 -2.704 RESID 92 (R): CB 30.776 30.776 30.224 0.552 RESID 92 (R): H 8.425 8.425 8.804 -0.379 RESID 93 (E): N 121.483 121.483 117.912 3.571 RESID 93 (E): HA 4.181 4.181 4.128 0.053 RESID 93 (E): C 176.605 176.605 178.418 -1.813 RESID 93 (E): CA 57.185 57.185 58.691 -1.506 RESID 93 (E): CB 30.015 30.015 29.220 0.795 RESID 93 (E): H 8.503 8.503 8.573 -0.070 RESID 94 (D): N 121.305 121.305 119.499 1.806 RESID 94 (D): HA 4.540 4.540 4.574 -0.034 RESID 94 (D): C 176.744 176.744 178.667 -1.923 RESID 94 (D): CA 54.678 54.678 56.552 -1.874 RESID 94 (D): CB 41.183 41.183 41.086 0.097 RESID 94 (D): H 8.229 8.229 7.860 0.369 RESID 95 (S): N 115.787 115.787 115.184 0.603 RESID 95 (S): HA 4.286 4.286 3.965 0.321 RESID 95 (S): C 174.602 174.602 175.162 -0.560 RESID 95 (S): CA 58.957 58.957 60.553 -1.596 RESID 95 (S): CB 64.524 64.524 62.963 1.561 RESID 95 (S): H 8.109 8.109 8.364 -0.255 RESID 96 (Q): N 120.796 120.796 118.744 2.052 RESID 96 (Q): HA 4.297 4.297 4.279 0.018 RESID 96 (Q): C 175.742 175.742 175.551 0.191 RESID 96 (Q): CA 55.721 55.721 56.081 -0.360 RESID 96 (Q): CB 29.313 29.313 29.195 0.117 RESID 96 (Q): H 8.161 8.161 7.751 0.410 RESID 97 (R): N 122.462 122.462 120.620 1.842 RESID 97 (R): HA 4.552 4.552 4.651 -0.099 RESID 97 (R): CA 54.096 54.096 52.440 1.656 RESID 97 (R): CB 30.115 30.115 28.909 1.206 RESID 97 (R): H 8.029 8.029 7.436 0.593 RESID 98 (P): HA 4.362 4.362 4.314 0.048 RESID 98 (P): C 177.715 177.715 177.556 0.159 RESID 98 (P): CA 63.592 63.592 63.616 -0.024 RESID 98 (P): CB 31.955 31.955 31.452 0.503 RESID 99 (G): N 109.572 109.572 111.758 -2.186 RESID 99 (G): C 174.356 174.356 174.178 0.178 RESID 99 (G): CA 45.395 45.395 44.830 0.566 RESID 99 (G): H 8.516 8.516 8.406 0.110 RESID 100 (A): N 123.418 123.418 123.030 0.388 RESID 100 (A): HA 4.141 4.141 3.937 0.204 RESID 100 (A): CA 53.160 53.160 53.740 -0.580 RESID 100 (A): CB 19.185 19.185 19.452 -0.267 RESID 100 (A): H 8.015 8.015 7.407 0.608 RESID 101 (H): HA 4.502 4.502 4.466 0.036 RESID 101 (H): C 175.102 175.102 174.654 0.448 RESID 101 (H): CA 56.309 56.309 55.000 1.309 RESID 101 (H): CB 30.450 30.450 28.945 1.505 RESID 102 (L): N 122.495 122.495 119.479 3.016 RESID 102 (L): HA 4.263 4.263 4.374 -0.111 RESID 102 (L): C 177.020 177.020 176.977 0.043 RESID 102 (L): CA 54.934 54.934 54.852 0.082 RESID 102 (L): CB 42.414 42.414 42.974 -0.560 RESID 102 (L): H 7.774 7.774 7.690 0.084 RESID 103 (T): N 115.720 115.720 118.509 -2.789 RESID 103 (T): HA 4.220 4.220 3.904 0.316 RESID 103 (T): C 174.185 174.185 173.877 0.308 RESID 103 (T): CA 60.917 60.917 62.602 -1.685 RESID 103 (T): CB 69.340 69.340 67.918 1.422 RESID 103 (T): H 8.001 8.001 8.316 -0.315 RESID 104 (V): N 122.004 122.004 126.825 -4.821 RESID 104 (V): HA 4.330 4.330 4.265 0.065 RESID 104 (V): C 175.294 175.294 175.366 -0.072 RESID 104 (V): CA 61.877 61.877 61.581 0.296 RESID 104 (V): CB 34.220 34.220 32.895 1.325 RESID 104 (V): H 8.191 8.191 7.896 0.295 RESID 105 (K): N 121.406 121.406 125.753 -4.347 RESID 105 (K): HA 4.498 4.498 4.487 0.011 RESID 105 (K): C 173.482 173.482 175.493 -2.011 RESID 105 (K): CA 56.433 56.433 56.026 0.407 RESID 105 (K): CB 33.245 33.245 32.777 0.468 RESID 105 (K): H 8.672 8.672 8.778 -0.106 RESID 106 (K): N 121.756 121.756 119.197 2.559 RESID 106 (K): HA 5.623 5.623 5.342 0.281 RESID 106 (K): C 175.153 175.153 175.461 -0.308 RESID 106 (K): CA 54.537 54.537 54.839 -0.302 RESID 106 (K): CB 37.407 37.407 36.051 1.356 RESID 106 (K): H 7.134 7.134 7.699 -0.566 RESID 107 (I): N 115.982 115.982 118.642 -2.660 RESID 107 (I): HA 5.110 5.110 5.157 -0.047 RESID 107 (I): C 174.525 174.525 173.946 0.579 RESID 107 (I): CA 59.009 59.009 59.202 -0.193 RESID 107 (I): CB 40.552 40.552 41.456 -0.905 RESID 107 (I): H 8.948 8.948 8.296 0.652 RESID 108 (F): N 124.182 124.182 124.460 -0.278 RESID 108 (F): HA 4.696 4.696 4.713 -0.017 RESID 108 (F): C 173.422 173.422 173.230 0.192 RESID 108 (F): CA 56.567 56.567 55.843 0.724 RESID 108 (F): CB 41.596 41.596 41.904 -0.308 RESID 108 (F): H 9.103 9.103 9.080 0.023 RESID 109 (V): N 126.956 126.956 127.594 -0.638 RESID 109 (V): HA 4.497 4.497 4.781 -0.284 RESID 109 (V): C 174.097 174.097 174.347 -0.250 RESID 109 (V): CA 60.493 60.493 60.257 0.236 RESID 109 (V): CB 33.266 33.266 32.684 0.582 RESID 109 (V): H 8.338 8.338 8.326 0.012 RESID 110 (G): N 113.617 113.617 113.292 0.325 RESID 110 (G): C 174.325 174.325 173.540 0.785 RESID 110 (G): CA 44.011 44.011 43.217 0.794 RESID 110 (G): H 9.173 9.173 8.501 0.672 RESID 111 (G): N 106.411 106.411 108.884 -2.473 RESID 111 (G): CA 46.359 46.359 45.205 1.154 RESID 111 (G): H 8.221 8.221 8.251 -0.030 RESID 116 (T): HA 4.322 4.322 4.958 -0.636 RESID 116 (T): C 173.380 173.380 174.089 -0.709 RESID 116 (T): CA 63.000 63.000 61.713 1.287 RESID 117 (E): N 130.298 130.298 125.762 4.536 RESID 117 (E): HA 4.632 4.632 4.657 -0.025 RESID 117 (E): C 177.632 177.632 176.364 1.268 RESID 117 (E): CA 53.853 53.853 54.169 -0.316 RESID 117 (E): CB 32.977 32.977 31.227 1.750 RESID 117 (E): H 11.190 11.190 8.303 2.887 RESID 118 (E): N 122.126 122.126 120.408 1.718 RESID 118 (E): HA 3.627 3.627 3.957 -0.330 RESID 118 (E): C 179.294 179.294 177.861 1.433 RESID 118 (E): CA 61.689 61.689 60.542 1.147 RESID 118 (E): CB 29.075 29.075 29.533 -0.458 RESID 118 (E): H 9.339 9.339 8.804 0.535 RESID 119 (H): N 113.514 113.514 118.656 -5.142 RESID 119 (H): HA 4.265 4.265 4.305 -0.040 RESID 119 (H): C 176.566 176.566 177.827 -1.261 RESID 119 (H): CA 58.917 58.917 59.851 -0.934 RESID 119 (H): CB 28.187 28.187 29.716 -1.529 RESID 119 (H): H 8.240 8.240 8.641 -0.401 RESID 120 (H): N 118.629 118.629 117.242 1.387 RESID 120 (H): HA 4.332 4.332 4.189 0.143 RESID 120 (H): C 179.713 179.713 177.621 2.092 RESID 120 (H): CA 60.310 60.310 58.949 1.361 RESID 120 (H): CB 32.233 32.233 29.881 2.352 RESID 120 (H): H 6.474 6.474 8.215 -1.741 RESID 121 (L): N 117.249 117.249 115.858 1.391 RESID 121 (L): HA 4.179 4.179 4.363 -0.184 RESID 121 (L): C 178.020 178.020 178.518 -0.498 RESID 121 (L): CA 57.924 57.924 57.595 0.329 RESID 121 (L): CB 42.577 42.577 41.596 0.981 RESID 121 (L): H 7.132 7.132 7.670 -0.538 RESID 122 (R): N 121.766 121.766 121.432 0.334 RESID 122 (R): HA 3.741 3.741 4.039 -0.298 RESID 122 (R): C 177.023 177.023 178.031 -1.008 RESID 122 (R): CA 60.508 60.508 59.947 0.561 RESID 122 (R): CB 30.256 30.256 29.810 0.446 RESID 122 (R): H 8.759 8.759 8.903 -0.144 RESID 123 (D): N 116.299 116.299 117.452 -1.153 RESID 123 (D): HA 4.294 4.294 4.383 -0.089 RESID 123 (D): C 178.057 178.057 177.858 0.199 RESID 123 (D): CA 57.076 57.076 56.648 0.428 RESID 123 (D): CB 40.572 40.572 40.602 -0.030 RESID 123 (D): H 8.423 8.423 7.920 0.503 RESID 124 (Y): N 115.172 115.172 119.780 -4.608 RESID 124 (Y): HA 4.338 4.338 4.193 0.145 RESID 124 (Y): C 177.688 177.688 177.685 0.003 RESID 124 (Y): CA 61.660 61.660 61.231 0.429 RESID 124 (Y): CB 39.847 39.847 38.888 0.959 RESID 124 (Y): H 7.212 7.212 7.371 -0.159 RESID 125 (F): N 113.932 113.932 117.852 -3.920 RESID 125 (F): HA 4.515 4.515 4.328 0.187 RESID 125 (F): C 178.209 178.209 178.341 -0.132 RESID 125 (F): CA 63.404 63.404 61.300 2.104 RESID 125 (F): CB 38.614 38.614 38.562 0.052 RESID 125 (F): H 8.802 8.802 8.968 -0.166 RESID 126 (E): N 120.515 120.515 118.925 1.590 RESID 126 (E): HA 4.884 4.884 4.501 0.383 RESID 126 (E): C 177.936 177.936 177.303 0.633 RESID 126 (E): CA 58.560 58.560 57.891 0.670 RESID 126 (E): CB 28.516 28.516 29.254 -0.738 RESID 126 (E): H 8.869 8.869 8.184 0.685 RESID 127 (Q): N 115.855 115.855 116.094 -0.239 RESID 127 (Q): HA 4.055 4.055 3.968 0.087 RESID 127 (Q): C 176.656 176.656 177.513 -0.857 RESID 127 (Q): CA 57.566 57.566 57.760 -0.194 RESID 127 (Q): CB 29.047 29.047 28.737 0.310 RESID 127 (Q): H 7.105 7.105 7.615 -0.510 RESID 128 (Y): N 116.626 116.626 116.291 0.335 RESID 128 (Y): HA 4.328 4.328 4.443 -0.115 RESID 128 (Y): C 175.596 175.596 175.263 0.333 RESID 128 (Y): CA 59.492 59.492 59.516 -0.024 RESID 128 (Y): CB 39.539 39.539 40.049 -0.510 RESID 128 (Y): H 7.950 7.950 7.943 0.007 RESID 129 (G): N 107.386 107.386 102.491 4.895 RESID 129 (G): C 170.407 170.407 171.960 -1.553 RESID 129 (G): CA 44.819 44.819 45.305 -0.486 RESID 129 (G): H 7.492 7.492 7.629 -0.137 RESID 130 (K): N 117.786 117.786 120.912 -3.126 RESID 130 (K): HA 4.315 4.315 4.407 -0.092 RESID 130 (K): C 177.097 177.097 175.258 1.839 RESID 130 (K): CA 56.938 56.938 56.374 0.564 RESID 130 (K): CB 33.199 33.199 33.381 -0.182 RESID 130 (K): H 8.135 8.135 8.616 -0.481 RESID 131 (I): N 127.829 127.829 126.301 1.528 RESID 131 (I): HA 3.681 3.681 3.864 -0.183 RESID 131 (I): C 175.841 175.841 175.982 -0.141 RESID 131 (I): CA 61.625 61.625 60.460 1.165 RESID 131 (I): CB 40.441 40.441 39.658 0.783 RESID 131 (I): H 8.917 8.917 8.478 0.439 RESID 132 (E): N 128.437 128.437 127.656 0.781 RESID 132 (E): HA 4.320 4.320 4.300 0.020 RESID 132 (E): C 176.192 176.192 175.852 0.340 RESID 132 (E): CA 57.816 57.816 58.383 -0.567 RESID 132 (E): CB 31.670 31.670 31.061 0.609 RESID 132 (E): H 9.136 9.136 8.583 0.553 RESID 133 (V): N 115.096 115.096 116.154 -1.058 RESID 133 (V): HA 4.316 4.316 4.228 0.088 RESID 133 (V): C 172.860 172.860 173.614 -0.754 RESID 133 (V): CA 61.258 61.258 61.322 -0.064 RESID 133 (V): CB 35.526 35.526 35.113 0.413 RESID 133 (V): H 7.272 7.272 7.436 -0.164 RESID 134 (I): N 126.870 126.870 123.637 3.233 RESID 134 (I): HA 4.464 4.464 4.377 0.087 RESID 134 (I): C 174.004 174.004 174.719 -0.715 RESID 134 (I): CA 60.904 60.904 60.490 0.414 RESID 134 (I): CB 40.408 40.408 40.298 0.110 RESID 134 (I): H 8.566 8.566 8.435 0.131 RESID 135 (E): N 128.037 128.037 128.475 -0.438 RESID 135 (E): HA 4.642 4.642 4.662 -0.020 RESID 135 (E): C 174.883 174.883 175.018 -0.135 RESID 135 (E): CA 54.640 54.640 55.346 -0.706 RESID 135 (E): CB 33.259 33.259 29.906 3.353 RESID 135 (E): H 9.019 9.019 8.726 0.293 RESID 136 (I): N 126.668 126.668 125.478 1.190 RESID 136 (I): HA 3.898 3.898 4.257 -0.359 RESID 136 (I): C 176.157 176.157 175.123 1.034 RESID 136 (I): CA 61.336 61.336 59.998 1.339 RESID 136 (I): CB 37.397 37.397 37.427 -0.030 RESID 136 (I): H 8.967 8.967 8.554 0.413 RESID 137 (M): N 126.115 126.115 129.006 -2.891 RESID 137 (M): HA 4.679 4.679 4.682 -0.003 RESID 137 (M): C 176.723 176.723 175.268 1.455 RESID 137 (M): CA 55.163 55.163 53.210 1.953 RESID 137 (M): CB 30.841 30.841 31.749 -0.908 RESID 137 (M): H 7.656 7.656 8.262 -0.606 RESID 138 (T): N 116.735 116.735 117.857 -1.122 RESID 138 (T): HA 4.746 4.746 4.487 0.259 RESID 138 (T): C 173.642 173.642 173.691 -0.049 RESID 138 (T): CA 60.385 60.385 60.886 -0.501 RESID 138 (T): CB 72.028 72.028 70.735 1.293 RESID 138 (T): H 8.551 8.551 8.380 0.171 RESID 139 (D): N 123.899 123.899 124.259 -0.360 RESID 139 (D): HA 4.677 4.677 4.637 0.040 RESID 139 (D): CA 53.728 53.728 53.890 -0.162 RESID 139 (D): CB 42.270 42.270 41.716 0.554 RESID 139 (D): H 8.818 8.818 8.597 0.221 RESID 140 (R): HA 4.037 4.037 4.194 -0.157 RESID 140 (R): C 177.886 177.886 177.521 0.365 RESID 140 (R): CB 29.886 29.886 30.226 -0.340 RESID 141 (G): N 107.951 107.951 107.064 0.887 RESID 141 (G): C 174.861 174.861 175.791 -0.930 RESID 141 (G): CA 46.490 46.490 45.850 0.640 RESID 141 (G): H 8.635 8.635 8.180 0.455 RESID 142 (S): N 114.044 114.044 116.028 -1.984 RESID 142 (S): HA 4.533 4.533 4.561 -0.028 RESID 142 (S): C 176.080 176.080 174.869 1.211 RESID 142 (S): CA 58.429 58.429 58.636 -0.207 RESID 142 (S): CB 65.439 65.439 64.362 1.077 RESID 142 (S): H 8.034 8.034 8.641 -0.607 RESID 143 (G): N 112.348 112.348 108.739 3.609 RESID 143 (G): C 173.949 173.949 174.119 -0.170 RESID 143 (G): CA 45.703 45.703 45.454 0.249 RESID 143 (G): H 8.363 8.363 8.132 0.231 RESID 144 (K): N 119.966 119.966 120.286 -0.320 RESID 144 (K): HA 4.273 4.273 4.522 -0.249 RESID 144 (K): C 176.969 176.969 175.492 1.477 RESID 144 (K): CA 56.145 56.145 53.943 2.202 RESID 144 (K): CB 33.378 33.378 33.526 -0.148 RESID 144 (K): H 7.786 7.786 7.435 0.351 RESID 145 (K): N 123.668 123.668 126.183 -2.515 RESID 145 (K): HA 4.187 4.187 4.290 -0.103 RESID 145 (K): C 177.498 177.498 174.998 2.500 RESID 145 (K): CA 57.392 57.392 56.043 1.349 RESID 145 (K): CB 32.577 32.577 32.004 0.573 RESID 145 (K): H 8.968 8.968 9.015 -0.047 RESID 146 (R): N 119.700 119.700 121.673 -1.973 RESID 146 (R): HA 4.294 4.294 4.294 0.000 RESID 146 (R): CA 56.365 56.365 55.790 0.575 RESID 146 (R): CB 30.786 30.786 31.459 -0.673 RESID 146 (R): H 8.095 8.095 7.883 0.212 RESID 147 (G): N 110.572 110.572 107.518 3.054 RESID 147 (G): C 173.384 173.384 172.353 1.031 RESID 147 (G): CA 45.440 45.440 45.645 -0.206 RESID 147 (G): H 8.401 8.401 8.886 -0.485 RESID 148 (F): N 114.199 114.199 116.392 -2.193 RESID 148 (F): HA 5.194 5.194 5.319 -0.125 RESID 148 (F): C 172.409 172.409 172.724 -0.315 RESID 148 (F): CA 55.282 55.282 55.431 -0.149 RESID 148 (F): CB 41.869 41.869 40.959 0.910 RESID 148 (F): H 7.255 7.255 7.010 0.245 RESID 149 (A): N 121.427 121.427 120.587 0.840 RESID 149 (A): HA 4.966 4.966 4.715 0.251 RESID 149 (A): C 174.084 174.084 174.302 -0.218 RESID 149 (A): CA 49.755 49.755 51.022 -1.267 RESID 149 (A): CB 25.094 25.094 22.656 2.438 RESID 149 (A): H 8.786 8.786 8.771 0.015 RESID 150 (F): N 114.425 114.425 116.066 -1.641 RESID 150 (F): HA 5.874 5.874 5.564 0.310 RESID 150 (F): C 176.196 176.196 174.329 1.867 RESID 150 (F): CA 56.070 56.070 56.998 -0.928 RESID 150 (F): CB 43.251 43.251 44.447 -1.196 RESID 150 (F): H 8.689 8.689 9.091 -0.402 RESID 151 (V): N 122.489 122.489 120.792 1.697 RESID 151 (V): HA 4.375 4.375 4.536 -0.161 RESID 151 (V): C 173.932 173.932 173.913 0.019 RESID 151 (V): CA 61.454 61.454 60.555 0.899 RESID 151 (V): CB 33.869 33.869 35.700 -1.831 RESID 151 (V): H 8.559 8.559 8.484 0.075 RESID 152 (T): N 123.112 123.112 125.535 -2.423 RESID 152 (T): HA 4.995 4.995 4.755 0.240 RESID 152 (T): C 174.047 174.047 173.928 0.119 RESID 152 (T): CA 61.931 61.931 62.602 -0.671 RESID 152 (T): CB 69.689 69.689 69.106 0.583 RESID 152 (T): H 8.723 8.723 8.703 0.020 RESID 153 (F): N 127.746 127.746 126.502 1.244 RESID 153 (F): HA 4.840 4.840 4.625 0.215 RESID 153 (F): C 174.720 174.720 175.372 -0.652 RESID 153 (F): CA 58.098 58.098 58.327 -0.229 RESID 153 (F): CB 41.706 41.706 41.565 0.141 RESID 153 (F): H 9.368 9.368 9.200 0.168 RESID 154 (D): N 118.371 118.371 120.357 -1.986 RESID 154 (D): HA 4.486 4.486 4.584 -0.098 RESID 154 (D): C 175.668 175.668 175.314 0.354 RESID 154 (D): CA 56.114 56.114 56.086 0.028 RESID 154 (D): CB 42.576 42.576 42.747 -0.171 RESID 154 (D): H 8.196 8.196 8.956 -0.760 RESID 155 (D): N 117.144 117.144 115.507 1.637 RESID 155 (D): HA 4.909 4.909 4.922 -0.013 RESID 155 (D): C 176.392 176.392 175.933 0.459 RESID 155 (D): CA 52.615 52.615 52.562 0.053 RESID 155 (D): CB 44.471 44.471 44.422 0.049 RESID 155 (D): H 8.323 8.323 7.742 0.581 RESID 156 (H): N 121.508 121.508 121.098 0.410 RESID 156 (H): HA 4.336 4.336 4.565 -0.229 RESID 156 (H): C 176.855 176.855 176.139 0.716 RESID 156 (H): CA 58.593 58.593 57.468 1.125 RESID 156 (H): CB 29.703 29.703 29.801 -0.098 RESID 156 (H): H 8.492 8.492 8.613 -0.121 RESID 157 (D): N 122.539 122.539 119.590 2.949 RESID 157 (D): HA 4.254 4.254 4.254 0.000 RESID 157 (D): C 178.233 178.233 178.043 0.190 RESID 157 (D): CA 57.047 57.047 57.330 -0.283 RESID 157 (D): CB 40.875 40.875 40.437 0.438 RESID 157 (D): H 8.345 8.345 8.068 0.277 RESID 158 (S): N 113.623 113.623 114.051 -0.428 RESID 158 (S): HA 3.899 3.899 4.148 -0.249 RESID 158 (S): C 174.750 174.750 175.914 -1.164 RESID 158 (S): CA 61.914 61.914 61.396 0.518 RESID 158 (S): CB 63.088 63.088 62.529 0.559 RESID 158 (S): H 7.424 7.424 8.262 -0.838 RESID 159 (V): N 118.448 118.448 121.890 -3.442 RESID 159 (V): HA 2.913 2.913 3.289 -0.376 RESID 159 (V): C 177.269 177.269 177.219 0.050 RESID 159 (V): CA 66.512 66.512 65.832 0.680 RESID 159 (V): CB 31.395 31.395 31.755 -0.360 RESID 159 (V): H 6.484 6.484 6.951 -0.467 RESID 160 (D): N 119.064 119.064 119.832 -0.768 RESID 160 (D): HA 4.275 4.275 4.358 -0.083 RESID 160 (D): C 178.284 178.284 178.488 -0.204 RESID 160 (D): CA 57.798 57.798 57.485 0.313 RESID 160 (D): CB 40.288 40.288 40.942 -0.654 RESID 160 (D): H 7.663 7.663 7.833 -0.170 RESID 161 (K): N 116.568 116.568 118.882 -2.314 RESID 161 (K): HA 4.030 4.030 4.022 0.008 RESID 161 (K): C 178.205 178.205 178.551 -0.346 RESID 161 (K): CA 58.796 58.796 59.473 -0.677 RESID 161 (K): CB 33.298 33.298 32.486 0.812 RESID 161 (K): H 7.465 7.465 7.747 -0.282 RESID 162 (I): N 119.457 119.457 117.411 2.046 RESID 162 (I): HA 3.241 3.241 3.669 -0.428 RESID 162 (I): C 179.129 179.129 178.119 1.010 RESID 162 (I): CA 65.201 65.201 64.484 0.716 RESID 162 (I): CB 39.170 39.170 38.528 0.642 RESID 162 (I): H 7.367 7.367 7.159 0.208 RESID 163 (V): N 109.705 109.705 117.384 -7.679 RESID 163 (V): HA 4.093 4.093 3.962 0.131 RESID 163 (V): C 176.685 176.685 176.776 -0.091 RESID 163 (V): CA 64.137 64.137 64.754 -0.617 RESID 163 (V): CB 30.720 30.720 31.439 -0.720 RESID 163 (V): H 7.814 7.814 7.663 0.151 RESID 164 (I): N 118.885 118.885 118.693 0.192 RESID 164 (I): HA 3.968 3.968 3.807 0.161 RESID 164 (I): C 176.006 176.006 176.178 -0.172 RESID 164 (I): CA 63.328 63.328 63.684 -0.356 RESID 164 (I): CB 38.136 38.136 38.151 -0.014 RESID 164 (I): H 6.979 6.979 7.326 -0.347 RESID 165 (Q): N 120.509 120.509 118.091 2.418 RESID 165 (Q): HA 4.472 4.472 4.441 0.031 RESID 165 (Q): C 174.808 174.808 174.830 -0.022 RESID 165 (Q): CA 54.743 54.743 54.499 0.244 RESID 165 (Q): CB 30.183 30.183 28.757 1.426 RESID 165 (Q): H 7.490 7.490 7.801 -0.311 RESID 166 (K): N 122.953 122.953 123.660 -0.707 RESID 166 (K): HA 3.992 3.992 4.101 -0.109 RESID 166 (K): C 175.496 175.496 175.633 -0.137 RESID 166 (K): CA 59.718 59.718 58.977 0.741 RESID 166 (K): CB 33.115 33.115 33.063 0.052 RESID 166 (K): H 8.085 8.085 8.687 -0.602 RESID 167 (Y): N 114.210 114.210 114.752 -0.542 RESID 167 (Y): HA 5.457 5.457 5.360 0.097 RESID 167 (Y): C 175.593 175.593 175.731 -0.138 RESID 167 (Y): CA 56.417 56.417 56.906 -0.489 RESID 167 (Y): CB 40.057 40.057 40.694 -0.637 RESID 167 (Y): H 7.740 7.740 7.644 0.096 RESID 168 (H): N 122.617 122.617 122.461 0.156 RESID 168 (H): HA 4.526 4.526 5.029 -0.503 RESID 168 (H): C 174.213 174.213 174.503 -0.290 RESID 168 (H): CA 55.233 55.233 55.015 0.218 RESID 168 (H): CB 34.906 34.906 34.190 0.716 RESID 168 (H): H 9.035 9.035 9.307 -0.272 RESID 169 (T): N 121.981 121.981 119.446 2.535 RESID 169 (T): HA 4.722 4.722 4.575 0.147 RESID 169 (T): C 172.973 172.973 173.954 -0.981 RESID 169 (T): CA 61.620 61.620 62.149 -0.529 RESID 169 (T): CB 68.692 68.692 68.498 0.194 RESID 169 (T): H 8.784 8.784 8.675 0.109 RESID 170 (V): N 125.540 125.540 126.217 -0.677 RESID 170 (V): HA 3.751 3.751 3.780 -0.029 RESID 170 (V): C 175.997 175.997 176.044 -0.047 RESID 170 (V): CA 60.770 60.770 59.379 1.391 RESID 170 (V): CB 34.216 34.216 33.504 0.712 RESID 170 (V): H 8.268 8.268 8.665 -0.398 RESID 171 (N): N 126.811 126.811 126.527 0.284 RESID 171 (N): HA 4.065 4.065 4.210 -0.145 RESID 171 (N): C 174.266 174.266 175.285 -1.019 RESID 171 (N): CA 53.184 53.184 53.798 -0.615 RESID 171 (N): CB 37.436 37.436 37.633 -0.197 RESID 171 (N): H 9.437 9.437 8.983 0.454 RESID 172 (G): N 100.629 100.629 103.704 -3.075 RESID 172 (G): C 173.335 173.335 173.704 -0.369 RESID 172 (G): CA 45.154 45.154 45.471 -0.317 RESID 172 (G): H 8.194 8.194 8.428 -0.234 RESID 173 (H): N 119.555 119.555 121.033 -1.478 RESID 173 (H): HA 4.860 4.860 4.732 0.128 RESID 173 (H): CA 53.723 53.723 54.347 -0.624 RESID 173 (H): CB 31.589 31.589 31.550 0.039 RESID 173 (H): H 7.657 7.657 7.826 -0.169 RESID 174 (N): N 122.936 122.936 127.336 -4.400 RESID 174 (N): HA 4.794 4.794 5.001 -0.207 RESID 174 (N): C 174.918 174.918 174.631 0.287 RESID 174 (N): CA 53.748 53.748 54.324 -0.576 RESID 174 (N): CB 38.185 38.185 38.322 -0.137 RESID 174 (N): H 8.828 8.828 8.456 0.372 RESID 175 (C): N 126.425 126.425 122.738 3.687 RESID 175 (C): HA 4.872 4.872 4.751 0.121 RESID 175 (C): C 173.853 173.853 173.528 0.325 RESID 175 (C): CA 59.380 59.380 56.823 2.557 RESID 175 (C): CB 29.966 29.966 30.561 -0.595 RESID 175 (C): H 9.078 9.078 8.997 0.081 RESID 176 (E): N 124.488 124.488 121.836 2.652 RESID 176 (E): HA 4.661 4.661 4.664 -0.003 RESID 176 (E): C 175.343 175.343 175.170 0.173 RESID 176 (E): CA 55.296 55.296 55.679 -0.383 RESID 176 (E): CB 31.550 31.550 31.066 0.484 RESID 176 (E): H 8.161 8.161 8.933 -0.772 RESID 177 (V): N 122.521 122.521 126.039 -3.518 RESID 177 (V): HA 5.628 5.628 5.537 0.091 RESID 177 (V): C 175.720 175.720 174.552 1.168 RESID 177 (V): CA 59.713 59.713 60.268 -0.555 RESID 177 (V): CB 34.523 34.523 34.242 0.281 RESID 177 (V): H 8.684 8.684 8.893 -0.209 RESID 178 (R): N 119.915 119.915 124.136 -4.221 RESID 178 (R): HA 4.746 4.746 4.693 0.053 RESID 178 (R): C 175.689 175.689 174.453 1.236 RESID 178 (R): CA 54.212 54.212 54.312 -0.100 RESID 178 (R): CB 34.184 34.184 33.050 1.133 RESID 178 (R): H 8.701 8.701 8.537 0.164 RESID 179 (K): N 121.001 121.001 121.380 -0.379 RESID 179 (K): HA 4.098 4.098 4.249 -0.151 RESID 179 (K): C 176.026 176.026 176.231 -0.205 RESID 179 (K): CA 59.027 59.027 56.934 2.093 RESID 179 (K): CB 33.377 33.377 31.646 1.731 RESID 179 (K): H 8.990 8.990 8.546 0.444 RESID 180 (A): N 126.810 126.810 128.771 -1.961 RESID 180 (A): HA 4.565 4.565 4.687 -0.122 RESID 180 (A): C 175.318 175.318 176.050 -0.732 RESID 180 (A): CA 51.432 51.432 51.018 0.414 RESID 180 (A): CB 19.201 19.201 20.184 -0.983 RESID 180 (A): H 8.378 8.378 8.485 -0.107 RESID 181 (L): N 122.300 122.300 124.351 -2.051 RESID 181 (L): HA 4.401 4.401 4.482 -0.081 RESID 181 (L): CA 54.737 54.737 53.836 0.901 RESID 181 (L): CB 43.199 43.199 43.307 -0.108 RESID 181 (L): H 8.001 8.001 8.372 -0.371 RESID 182 (S): HA 4.406 4.406 4.389 0.017 RESID 182 (S): CA 58.100 58.100 58.303 -0.203 RESID 182 (S): CB 64.440 64.440 63.975 0.465 RESID 183 (K): HA 4.101 4.101 3.935 0.166 RESID 183 (K): C 177.343 177.343 178.687 -1.344 RESID 183 (K): CA 57.744 57.744 59.709 -1.965 RESID 183 (K): CB 32.586 32.586 32.016 0.570 RESID 184 (Q): N 120.056 120.056 116.397 3.659 RESID 184 (Q): HA 4.167 4.167 4.039 0.128 RESID 184 (Q): C 176.718 176.718 177.546 -0.828 RESID 184 (Q): CA 56.981 56.981 58.870 -1.889 RESID 184 (Q): CB 28.990 28.990 28.582 0.408 RESID 184 (Q): H 8.320 8.320 8.362 -0.042 RESID 185 (E): N 121.610 121.610 118.374 3.236 RESID 185 (E): HA 4.132 4.132 4.181 -0.049 RESID 185 (E): C 177.117 177.117 178.975 -1.858 RESID 185 (E): CA 57.234 57.234 57.877 -0.643 RESID 185 (E): CB 30.235 30.235 29.493 0.742 RESID 185 (E): H 8.143 8.143 7.722 0.421 RESID 186 (M): N 120.092 120.092 118.337 1.755 RESID 186 (M): HA 4.289 4.289 4.341 -0.052 RESID 186 (M): C 176.438 176.438 177.645 -1.207 RESID 186 (M): CA 56.069 56.069 57.754 -1.685 RESID 186 (M): CB 32.847 32.847 32.358 0.490 RESID 186 (M): H 8.195 8.195 8.391 -0.196 RESID 187 (A): N 124.104 124.104 121.362 2.742 RESID 187 (A): HA 4.297 4.297 4.257 0.040 RESID 187 (A): C 178.107 178.107 177.635 0.472 RESID 187 (A): CA 52.912 52.912 53.208 -0.296 RESID 187 (A): CB 19.060 19.060 19.122 -0.062 RESID 187 (A): H 8.060 8.060 7.773 0.287 RESID 188 (S): N 114.374 114.374 110.128 4.246 RESID 188 (S): HA 4.357 4.357 3.999 0.358 RESID 188 (S): C 174.757 174.757 173.953 0.804 RESID 188 (S): CA 58.598 58.598 59.367 -0.769 RESID 188 (S): CB 63.734 63.734 61.401 2.333 RESID 188 (S): H 8.173 8.173 7.903 0.270 RESID 189 (A): N 125.637 125.637 122.714 2.923 RESID 189 (A): HA 4.246 4.246 4.508 -0.262 RESID 189 (A): CA 53.015 53.015 51.173 1.842 RESID 189 (A): CB 19.069 19.069 21.441 -2.372 RESID 189 (A): H 8.207 8.207 7.510 0.697 N HA C CA CB H RESID 6 (S): 0.224 -0.470 ----- 0.380 -0.172 0.157 RESID 7 (P): ----- -0.148 0.604 0.491 -0.378 ----- RESID 8 (K): -0.834 -0.156 0.696 -0.780 0.496 -0.204 RESID 9 (E): -0.039 -0.067 ----- 0.811 0.358 0.357 RESID 10 (P): ----- -0.041 -0.109 0.926 -0.465 ----- RESID 11 (E): 3.395 -0.196 0.114 0.317 0.735 -0.098 RESID 12 (Q): -0.014 -0.215 -0.109 0.350 -0.136 0.285 RESID 13 (L): -2.988 -0.112 0.539 -0.540 -0.300 -0.194 RESID 14 (R): 4.803 -0.125 -2.280 0.861 -0.708 0.276 RESID 15 (K): -2.007 0.082 ----- 0.081 0.422 -0.526 RESID 16 (L): 2.958 -0.272 0.689 0.256 -0.394 0.579 RESID 17 (F): -1.517 -0.580 0.400 1.181 -0.498 -0.338 RESID 18 (I): -1.240 -0.222 -0.993 1.249 0.161 -0.120 RESID 19 (G): 0.365 ----- 0.647 0.547 ----- -0.708 RESID 20 (G): -3.059 ----- 1.231 1.433 ----- 0.475 RESID 21 (L): -4.699 -0.167 2.677 0.004 0.027 -0.409 RESID 22 (S): 1.082 -0.373 2.335 0.281 -2.074 1.076 RESID 23 (F): 9.876 -0.204 -0.348 0.562 -1.056 0.024 RESID 24 (E): -1.362 -0.267 1.359 1.291 -0.655 0.669 RESID 25 (T): -0.205 -0.177 -0.277 1.092 -0.366 -0.037 RESID 26 (T): 2.519 -0.138 -0.624 -0.076 1.417 0.178 RESID 27 (D): -2.375 -0.401 0.965 0.918 -0.745 -0.108 RESID 28 (E): -2.536 -0.210 -0.021 1.461 0.583 -0.296 RESID 29 (S): 4.993 -0.037 1.743 1.078 ----- 1.067 RESID 30 (L): 2.892 -0.071 0.540 0.052 0.808 0.156 RESID 31 (R): 2.254 0.002 -0.445 -0.687 0.608 -0.583 RESID 32 (S): 0.142 -0.072 0.116 -0.016 -0.093 0.332 RESID 33 (H): -5.661 0.042 -0.166 0.506 0.802 -0.510 RESID 34 (F): -5.305 -0.357 0.565 2.106 -0.769 -0.385 RESID 35 (E): 3.799 0.542 -1.278 -0.465 -0.638 0.524 RESID 36 (Q): -0.856 -0.233 -0.902 0.454 -0.451 -0.520 RESID 37 (W): -2.386 -0.378 -2.750 3.139 -2.125 -0.854 RESID 38 (G): 0.786 ----- -0.835 0.616 ----- -0.352 RESID 39 (T): -1.135 -0.008 -0.403 -1.558 0.974 0.269 RESID 40 (L): -1.477 0.429 0.520 -1.582 -0.644 0.332 RESID 41 (T): 2.912 -0.193 0.333 0.181 -2.860 0.043 RESID 42 (D): -1.468 -0.207 0.812 0.280 0.360 -0.210 RESID 43 (C): 0.466 -0.619 -0.409 1.492 -3.897 -0.220 RESID 44 (V): 0.196 0.026 -0.116 -0.424 0.425 -0.090 RESID 45 (V): -1.691 -0.352 2.118 1.001 -0.040 -0.155 RESID 46 (M): -0.215 0.073 0.278 -0.724 -1.725 0.098 RESID 47 (R): -1.227 -0.161 ----- -0.089 -0.123 -0.051 RESID 48 (D): 2.477 -0.198 -0.025 -0.143 0.699 -0.018 RESID 49 (P): ----- 0.015 -0.760 -0.276 -0.053 ----- RESID 50 (N): -1.989 0.052 -0.463 -0.140 -0.085 0.329 RESID 51 (T): -3.995 -0.175 1.744 -0.841 0.884 -0.345 RESID 52 (K): -2.285 -0.287 0.014 0.697 -1.240 0.178 RESID 53 (R): 3.455 -0.369 1.019 2.629 -0.372 0.210 RESID 54 (S): 1.236 -0.381 0.360 0.461 0.260 0.676 RESID 55 (R): -3.199 -0.034 1.203 0.467 0.918 0.348 RESID 56 (G): 0.409 ----- -1.398 0.532 ----- 1.388 RESID 57 (F): -1.986 -0.124 -0.232 -0.061 0.914 0.028 RESID 58 (G): 0.625 ----- -1.225 0.830 ----- 0.047 RESID 59 (F): -0.151 0.073 0.734 0.210 0.195 0.154 RESID 60 (V): -0.775 -0.348 -1.671 -0.699 0.527 -0.407 RESID 61 (T): -2.749 0.173 0.171 -0.499 0.216 -0.764 RESID 62 (Y): -0.639 0.542 0.038 -0.157 1.944 -0.648 RESID 63 (A): -3.239 -0.167 1.208 0.535 -0.139 0.030 RESID 64 (T): -5.360 0.376 0.228 -1.772 0.867 0.578 RESID 65 (V): -2.418 -0.117 0.493 0.359 -0.483 0.420 RESID 66 (E): 1.852 0.080 1.136 0.360 0.405 -0.103 RESID 67 (E): 2.028 -0.168 -1.562 0.077 0.621 -0.202 RESID 68 (V): -0.873 0.015 0.942 -0.588 -0.697 -0.240 RESID 69 (D): -0.624 -0.022 0.746 -0.268 -0.906 0.401 RESID 70 (A): 2.548 0.076 1.068 0.050 -0.152 -0.421 RESID 71 (A): 2.169 -0.768 2.695 0.674 -0.439 0.612 RESID 72 (M): 0.494 0.260 1.034 -2.063 -1.273 1.162 RESID 73 (N): 0.901 0.069 -2.234 -1.681 0.162 -0.250 RESID 74 (A): 0.129 0.220 -1.689 -0.957 0.289 -0.412 RESID 75 (R): -2.894 -0.598 ----- -0.333 0.187 -0.417 RESID 76 (P): ----- -0.071 -0.072 -0.869 2.038 ----- RESID 77 (H): 3.610 -0.371 -1.259 0.638 -0.987 1.118 RESID 78 (K): 2.331 -0.260 0.000 -0.741 -1.096 -0.188 RESID 79 (V): -1.171 -0.076 0.840 -0.662 0.130 0.351 RESID 80 (D): 2.491 -0.093 -0.533 0.916 -0.632 0.325 RESID 81 (G): -2.245 ----- -0.196 -0.069 ----- -0.072 RESID 82 (R): 0.880 -0.001 -0.003 -1.409 -1.015 0.107 RESID 83 (V): -1.276 0.133 1.347 0.326 -0.965 0.072 RESID 84 (V): -1.555 -0.353 0.517 0.397 -1.722 -0.220 RESID 85 (E): -3.712 0.147 ----- 0.539 -0.908 -0.370 RESID 86 (P): ----- 0.470 0.028 -1.064 0.423 ----- RESID 87 (K): -0.939 -0.393 0.015 0.634 -0.004 0.540 RESID 88 (R): 2.527 -0.064 0.536 1.291 -0.410 0.107 RESID 89 (A): -4.916 -0.277 0.631 1.901 0.016 0.225 RESID 90 (V): -6.506 0.172 -2.034 -1.060 1.742 0.248 RESID 91 (S): 0.794 0.054 ----- -1.407 -0.183 -0.361 RESID 92 (R): ----- 0.244 -2.051 -2.704 0.552 -0.379 RESID 93 (E): 3.571 0.053 -1.813 -1.506 0.795 -0.070 RESID 94 (D): 1.806 -0.034 -1.923 -1.874 0.097 0.369 RESID 95 (S): 0.603 0.321 -0.560 -1.596 1.561 -0.255 RESID 96 (Q): 2.052 0.018 0.191 -0.360 0.117 0.410 RESID 97 (R): 1.842 -0.099 ----- 1.656 1.206 0.593 RESID 98 (P): ----- 0.048 0.159 -0.024 0.503 ----- RESID 99 (G): -2.186 ----- 0.178 0.566 ----- 0.110 RESID 100 (A): 0.388 0.204 ----- -0.580 -0.267 0.608 RESID 101 (H): ----- 0.036 0.448 1.309 1.505 ----- RESID 102 (L): 3.016 -0.111 0.043 0.082 -0.560 0.084 RESID 103 (T): -2.789 0.316 0.308 -1.685 1.422 -0.315 RESID 104 (V): -4.821 0.065 -0.072 0.296 1.325 0.295 RESID 105 (K): -4.347 0.011 -2.011 0.407 0.468 -0.106 RESID 106 (K): 2.559 0.281 -0.308 -0.302 1.356 -0.566 RESID 107 (I): -2.660 -0.047 0.579 -0.193 -0.905 0.652 RESID 108 (F): -0.278 -0.017 0.192 0.724 -0.308 0.023 RESID 109 (V): -0.638 -0.284 -0.250 0.236 0.582 0.012 RESID 110 (G): 0.325 ----- 0.785 0.794 ----- 0.672 RESID 111 (G): -2.473 ----- ----- 1.154 ----- -0.030 RESID 116 (T): ----- -0.636 -0.709 1.287 ----- ----- RESID 117 (E): 4.536 -0.025 1.268 -0.316 1.750 2.887 RESID 118 (E): 1.718 -0.330 1.433 1.147 -0.458 0.535 RESID 119 (H): -5.142 -0.040 -1.261 -0.934 -1.529 -0.401 RESID 120 (H): 1.387 0.143 2.092 1.361 2.352 -1.741 RESID 121 (L): 1.391 -0.184 -0.498 0.329 0.981 -0.538 RESID 122 (R): 0.334 -0.298 -1.008 0.561 0.446 -0.144 RESID 123 (D): -1.153 -0.089 0.199 0.428 -0.030 0.503 RESID 124 (Y): -4.608 0.145 0.003 0.429 0.959 -0.159 RESID 125 (F): -3.920 0.187 -0.132 2.104 0.052 -0.166 RESID 126 (E): 1.590 0.383 0.633 0.670 -0.738 0.685 RESID 127 (Q): -0.239 0.087 -0.857 -0.194 0.310 -0.510 RESID 128 (Y): 0.335 -0.115 0.333 -0.024 -0.510 0.007 RESID 129 (G): 4.895 ----- -1.553 -0.486 ----- -0.137 RESID 130 (K): -3.126 -0.092 1.839 0.564 -0.182 -0.481 RESID 131 (I): 1.528 -0.183 -0.141 1.165 0.783 0.439 RESID 132 (E): 0.781 0.020 0.340 -0.567 0.609 0.553 RESID 133 (V): -1.058 0.088 -0.754 -0.064 0.413 -0.164 RESID 134 (I): 3.233 0.087 -0.715 0.414 0.110 0.131 RESID 135 (E): -0.438 -0.020 -0.135 -0.706 3.353 0.293 RESID 136 (I): 1.190 -0.359 1.034 1.339 -0.030 0.413 RESID 137 (M): -2.891 -0.003 1.455 1.953 -0.908 -0.606 RESID 138 (T): -1.122 0.259 -0.049 -0.501 1.293 0.171 RESID 139 (D): -0.360 0.040 ----- -0.162 0.554 0.221 RESID 140 (R): ----- -0.157 0.365 ----- -0.340 ----- RESID 141 (G): 0.887 ----- -0.930 0.640 ----- 0.455 RESID 142 (S): -1.984 -0.028 1.211 -0.207 1.077 -0.607 RESID 143 (G): 3.609 ----- -0.170 0.249 ----- 0.231 RESID 144 (K): -0.320 -0.249 1.477 2.202 -0.148 0.351 RESID 145 (K): -2.515 -0.103 2.500 1.349 0.573 -0.047 RESID 146 (R): -1.973 0.000 ----- 0.575 -0.673 0.212 RESID 147 (G): 3.054 ----- 1.031 -0.206 ----- -0.485 RESID 148 (F): -2.193 -0.125 -0.315 -0.149 0.910 0.245 RESID 149 (A): 0.840 0.251 -0.218 -1.267 2.438 0.015 RESID 150 (F): -1.641 0.310 1.867 -0.928 -1.196 -0.402 RESID 151 (V): 1.697 -0.161 0.019 0.899 -1.831 0.075 RESID 152 (T): -2.423 0.240 0.119 -0.671 0.583 0.020 RESID 153 (F): 1.244 0.215 -0.652 -0.229 0.141 0.168 RESID 154 (D): -1.986 -0.098 0.354 0.028 -0.171 -0.760 RESID 155 (D): 1.637 -0.013 0.459 0.053 0.049 0.581 RESID 156 (H): 0.410 -0.229 0.716 1.125 -0.098 -0.121 RESID 157 (D): 2.949 0.000 0.190 -0.283 0.438 0.277 RESID 158 (S): -0.428 -0.249 -1.164 0.518 0.559 -0.838 RESID 159 (V): -3.442 -0.376 0.050 0.680 -0.360 -0.467 RESID 160 (D): -0.768 -0.083 -0.204 0.313 -0.654 -0.170 RESID 161 (K): -2.314 0.008 -0.346 -0.677 0.812 -0.282 RESID 162 (I): 2.046 -0.428 1.010 0.716 0.642 0.208 RESID 163 (V): -7.679 0.131 -0.091 -0.617 -0.720 0.151 RESID 164 (I): 0.192 0.161 -0.172 -0.356 -0.014 -0.347 RESID 165 (Q): 2.418 0.031 -0.022 0.244 1.426 -0.311 RESID 166 (K): -0.707 -0.109 -0.137 0.741 0.052 -0.602 RESID 167 (Y): -0.542 0.097 -0.138 -0.489 -0.637 0.096 RESID 168 (H): 0.156 -0.503 -0.290 0.218 0.716 -0.272 RESID 169 (T): 2.535 0.147 -0.981 -0.529 0.194 0.109 RESID 170 (V): -0.677 -0.029 -0.047 1.391 0.712 -0.398 RESID 171 (N): 0.284 -0.145 -1.019 -0.615 -0.197 0.454 RESID 172 (G): -3.075 ----- -0.369 -0.317 ----- -0.234 RESID 173 (H): -1.478 0.128 ----- -0.624 0.039 -0.169 RESID 174 (N): -4.400 -0.207 0.287 -0.576 -0.137 0.372 RESID 175 (C): 3.687 0.121 0.325 2.557 -0.595 0.081 RESID 176 (E): 2.652 -0.003 0.173 -0.383 0.484 -0.772 RESID 177 (V): -3.518 0.091 1.168 -0.555 0.281 -0.209 RESID 178 (R): -4.221 0.053 1.236 -0.100 1.133 0.164 RESID 179 (K): -0.379 -0.151 -0.205 2.093 1.731 0.444 RESID 180 (A): -1.961 -0.122 -0.732 0.414 -0.983 -0.107 RESID 181 (L): -2.051 -0.081 ----- 0.901 -0.108 -0.371 RESID 182 (S): ----- 0.017 ----- -0.203 0.465 ----- RESID 183 (K): ----- 0.166 -1.344 -1.965 0.570 ----- RESID 184 (Q): 3.659 0.128 -0.828 -1.889 0.408 -0.042 RESID 185 (E): 3.236 -0.049 -1.858 -0.643 0.742 0.421 RESID 186 (M): 1.755 -0.052 -1.207 -1.685 0.490 -0.196 RESID 187 (A): 2.742 0.040 0.472 -0.296 -0.062 0.287 RESID 188 (S): 4.246 0.358 0.804 -0.769 2.333 0.270 RESID 189 (A): 2.923 -0.262 ----- 1.842 -2.372 0.697 DATA CS_STAT_INFO N RMS: 2.661 ppm Count: 169 Average Difference: 0.199 +/- 2.662 ppm DATA CS_STAT_INFO HA RMS: 0.258 ppm Count: 195 Average Difference: 0.040 +/- 0.255 ppm DATA CS_STAT_INFO C RMS: 1.010 ppm Count: 165 Average Difference: -0.065 +/- 1.011 ppm DATA CS_STAT_INFO CA RMS: 0.983 ppm Count: 180 Average Difference: -0.129 +/- 0.977 ppm DATA CS_STAT_INFO CB RMS: 0.983 ppm Count: 165 Average Difference: -0.088 +/- 0.982 ppm DATA CS_STAT_INFO HN RMS: 0.494 ppm Count: 170 Average Difference: -0.042 +/- 0.494 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 5 (E): N 122.509 122.509 124.866 -2.357 RESID 5 (E): HA 4.345 4.345 4.656 -0.311 RESID 5 (E): C 176.240 176.240 175.295 0.945 RESID 5 (E): CA 56.190 56.190 55.872 0.318 RESID 5 (E): CB 30.611 30.611 32.125 -1.514 RESID 5 (E): H 8.321 8.321 8.391 -0.070 RESID 6 (S): N 118.728 118.728 118.649 0.079 RESID 6 (S): HA 4.342 4.342 4.821 -0.479 RESID 6 (S): CA 56.305 56.305 56.435 -0.130 RESID 6 (S): CB 63.241 63.241 63.764 -0.523 RESID 6 (S): H 8.349 8.349 8.303 0.046 RESID 7 (P): HA 4.427 4.427 4.652 -0.225 RESID 7 (P): C 177.027 177.027 176.090 0.937 RESID 7 (P): CA 63.271 63.271 62.547 0.724 RESID 7 (P): CB 32.111 32.111 33.091 -0.980 RESID 8 (K): N 121.819 121.819 119.548 2.271 RESID 8 (K): HA 4.290 4.290 4.512 -0.222 RESID 8 (K): C 177.015 177.015 175.807 1.208 RESID 8 (K): CA 56.455 56.455 56.212 0.243 RESID 8 (K): CB 33.341 33.341 32.756 0.585 RESID 8 (K): H 8.445 8.445 8.456 -0.011 RESID 9 (E): N 121.243 121.243 121.505 -0.262 RESID 9 (E): HA 4.606 4.606 4.803 -0.197 RESID 9 (E): CA 54.480 54.480 53.465 1.015 RESID 9 (E): CB 29.572 29.572 29.542 0.030 RESID 9 (E): H 8.313 8.313 7.887 0.426 RESID 10 (P): HA 4.335 4.335 4.401 -0.066 RESID 10 (P): C 177.491 177.491 177.973 -0.482 RESID 10 (P): CA 63.587 63.587 62.439 1.148 RESID 10 (P): CB 32.374 32.374 32.510 -0.136 RESID 11 (E): N 123.071 123.071 120.747 2.324 RESID 11 (E): HA 3.686 3.686 3.905 -0.219 RESID 11 (E): C 177.984 177.984 177.928 0.056 RESID 11 (E): CA 59.651 59.651 59.663 -0.012 RESID 11 (E): CB 29.819 29.819 29.125 0.694 RESID 11 (E): H 8.692 8.692 8.983 -0.291 RESID 12 (Q): N 116.079 116.079 118.289 -2.210 RESID 12 (Q): HA 3.979 3.979 4.179 -0.200 RESID 12 (Q): C 177.579 177.579 177.294 0.285 RESID 12 (Q): CA 58.526 58.526 57.646 0.880 RESID 12 (Q): CB 28.112 28.112 28.163 -0.051 RESID 12 (Q): H 8.647 8.647 8.328 0.319 RESID 13 (L): N 116.530 116.530 118.922 -2.392 RESID 13 (L): HA 4.264 4.264 4.377 -0.113 RESID 13 (L): C 177.080 177.080 176.876 0.204 RESID 13 (L): CA 55.945 55.945 56.250 -0.305 RESID 13 (L): CB 42.317 42.317 42.375 -0.058 RESID 13 (L): H 7.471 7.471 7.878 -0.407 RESID 14 (R): N 116.981 116.981 113.809 3.172 RESID 14 (R): HA 4.417 4.417 4.557 -0.140 RESID 14 (R): C 172.996 172.996 175.846 -2.850 RESID 14 (R): CA 56.067 56.067 55.699 0.368 RESID 14 (R): CB 29.944 29.944 31.594 -1.650 RESID 14 (R): H 7.576 7.576 7.602 -0.026 RESID 15 (K): N 119.990 119.990 122.466 -2.476 RESID 15 (K): HA 5.198 5.198 5.253 -0.055 RESID 15 (K): CA 55.301 55.301 55.241 0.060 RESID 15 (K): CB 35.888 35.888 35.436 0.452 RESID 15 (K): H 6.946 6.946 8.315 -1.369 RESID 16 (L): N 126.081 126.081 124.464 1.617 RESID 16 (L): HA 5.016 5.016 5.100 -0.084 RESID 16 (L): C 176.309 176.309 175.446 0.863 RESID 16 (L): CA 53.334 53.334 53.244 0.090 RESID 16 (L): CB 45.062 45.062 45.942 -0.880 RESID 16 (L): H 9.605 9.605 8.988 0.617 RESID 17 (F): N 123.569 123.569 124.757 -1.188 RESID 17 (F): HA 4.585 4.585 5.184 -0.599 RESID 17 (F): C 174.362 174.362 174.252 0.110 RESID 17 (F): CA 57.153 57.153 55.926 1.227 RESID 17 (F): CB 40.603 40.603 40.791 -0.188 RESID 17 (F): H 9.023 9.023 9.285 -0.262 RESID 18 (I): N 126.932 126.932 128.540 -1.608 RESID 18 (I): HA 4.029 4.029 4.270 -0.241 RESID 18 (I): C 173.832 173.832 175.016 -1.184 RESID 18 (I): CA 59.156 59.156 58.125 1.031 RESID 18 (I): CB 36.909 36.909 36.584 0.325 RESID 18 (I): H 8.486 8.486 8.681 -0.195 RESID 19 (G): N 112.953 112.953 112.743 0.210 RESID 19 (G): C 174.426 174.426 173.816 0.610 RESID 19 (G): CA 43.611 43.611 43.126 0.485 RESID 19 (G): H 7.948 7.948 8.789 -0.841 RESID 20 (G): N 107.584 107.584 110.611 -3.027 RESID 20 (G): C 175.563 175.563 174.515 1.048 RESID 20 (G): CA 46.530 46.530 45.128 1.402 RESID 20 (G): H 8.542 8.542 8.115 0.427 RESID 21 (L): N 115.232 115.232 119.645 -4.413 RESID 21 (L): HA 4.025 4.025 4.255 -0.230 RESID 21 (L): C 179.121 179.121 176.728 2.393 RESID 21 (L): CA 54.192 54.192 54.571 -0.379 RESID 21 (L): CB 42.892 42.892 42.630 0.262 RESID 21 (L): H 7.472 7.472 8.066 -0.594 RESID 22 (S): N 114.737 114.737 114.419 0.318 RESID 22 (S): HA 4.125 4.125 4.476 -0.351 RESID 22 (S): C 177.842 177.842 175.461 2.381 RESID 22 (S): CA 57.635 57.635 57.879 -0.244 RESID 22 (S): CB 63.106 63.106 65.322 -2.216 RESID 22 (S): H 9.136 9.136 8.098 1.038 RESID 23 (F): N 128.194 128.194 120.828 7.366 RESID 23 (F): HA 4.307 4.307 4.584 -0.277 RESID 23 (F): C 175.626 175.626 175.785 -0.159 RESID 23 (F): CA 60.205 60.205 59.485 0.720 RESID 23 (F): CB 37.570 37.570 39.586 -2.016 RESID 23 (F): H 9.034 9.034 8.944 0.090 RESID 24 (E): N 116.093 116.093 115.877 0.216 RESID 24 (E): HA 4.255 4.255 4.481 -0.226 RESID 24 (E): C 177.429 177.429 175.910 1.519 RESID 24 (E): CA 56.522 56.522 55.252 1.270 RESID 24 (E): CB 29.980 29.980 31.081 -1.101 RESID 24 (E): H 8.295 8.295 7.730 0.565 RESID 25 (T): N 118.836 118.836 118.557 0.279 RESID 25 (T): HA 4.091 4.091 4.615 -0.524 RESID 25 (T): C 174.238 174.238 174.767 -0.529 RESID 25 (T): CA 64.862 64.862 63.670 1.192 RESID 25 (T): CB 68.584 68.584 69.141 -0.557 RESID 25 (T): H 7.280 7.280 7.370 -0.090 RESID 26 (T): N 119.434 119.434 117.488 1.946 RESID 26 (T): HA 4.484 4.484 4.539 -0.055 RESID 26 (T): C 174.563 174.563 174.841 -0.278 RESID 26 (T): CA 59.361 59.361 59.788 -0.427 RESID 26 (T): CB 72.727 72.727 71.010 1.717 RESID 26 (T): H 8.447 8.447 8.191 0.256 RESID 27 (D): N 120.342 120.342 121.398 -1.056 RESID 27 (D): HA 3.920 3.920 4.338 -0.418 RESID 27 (D): C 178.347 178.347 177.591 0.756 RESID 27 (D): CA 58.148 58.148 57.025 1.123 RESID 27 (D): CB 39.954 39.954 40.639 -0.685 RESID 27 (D): H 8.794 8.794 8.851 -0.057 RESID 28 (E): N 116.494 116.494 118.849 -2.355 RESID 28 (E): HA 3.993 3.993 4.088 -0.095 RESID 28 (E): C 178.987 178.987 178.553 0.434 RESID 28 (E): CA 60.281 60.281 59.119 1.162 RESID 28 (E): CB 29.193 29.193 29.113 0.080 RESID 28 (E): H 8.444 8.444 8.804 -0.360 RESID 29 (S): N 120.532 120.532 116.899 3.633 RESID 29 (S): HA 4.333 4.333 4.347 -0.014 RESID 29 (S): C 178.125 178.125 176.499 1.626 RESID 29 (S): CA 61.720 61.720 61.438 0.282 RESID 29 (S): H 8.384 8.384 7.617 0.767 RESID 30 (L): N 126.754 126.754 123.263 3.491 RESID 30 (L): HA 4.080 4.080 4.141 -0.061 RESID 30 (L): C 178.341 178.341 177.843 0.498 RESID 30 (L): CA 58.073 58.073 57.794 0.279 RESID 30 (L): CB 42.524 42.524 41.773 0.751 RESID 30 (L): H 8.487 8.487 8.109 0.378 RESID 31 (R): N 121.192 121.192 118.799 2.393 RESID 31 (R): HA 3.863 3.863 3.866 -0.003 RESID 31 (R): C 177.765 177.765 178.380 -0.615 RESID 31 (R): CA 59.706 59.706 60.191 -0.485 RESID 31 (R): CB 30.648 30.648 30.020 0.628 RESID 31 (R): H 7.980 7.980 8.336 -0.356 RESID 32 (S): N 112.868 112.868 113.169 -0.301 RESID 32 (S): HA 4.104 4.104 4.336 -0.232 RESID 32 (S): C 176.416 176.416 176.506 -0.090 RESID 32 (S): CA 61.437 61.437 61.414 0.022 RESID 32 (S): CB 62.933 62.933 62.959 -0.026 RESID 32 (S): H 8.295 8.295 8.127 0.168 RESID 33 (H): N 115.910 115.910 121.345 -5.435 RESID 33 (H): HA 4.346 4.346 4.346 -0.000 RESID 33 (H): C 177.510 177.510 177.765 -0.255 RESID 33 (H): CA 60.373 60.373 59.724 0.649 RESID 33 (H): CB 30.776 30.776 29.914 0.862 RESID 33 (H): H 7.406 7.406 7.824 -0.418 RESID 34 (F): N 113.562 113.562 118.611 -5.049 RESID 34 (F): HA 4.526 4.526 4.795 -0.269 RESID 34 (F): C 179.061 179.061 178.254 0.807 RESID 34 (F): CA 64.104 64.104 61.471 2.633 RESID 34 (F): CB 38.379 38.379 39.117 -0.738 RESID 34 (F): H 8.227 8.227 8.165 0.062 RESID 35 (E): N 124.490 124.490 119.927 4.563 RESID 35 (E): HA 4.962 4.962 4.458 0.504 RESID 35 (E): C 176.476 176.476 177.934 -1.458 RESID 35 (E): CA 57.950 57.950 58.632 -0.681 RESID 35 (E): CB 28.690 28.690 29.129 -0.439 RESID 35 (E): H 9.219 9.219 8.776 0.443 RESID 36 (Q): N 116.596 116.596 117.361 -0.765 RESID 36 (Q): HA 3.706 3.706 4.013 -0.307 RESID 36 (Q): C 176.486 176.486 177.228 -0.742 RESID 36 (Q): CA 58.206 58.206 57.715 0.492 RESID 36 (Q): CB 27.731 27.731 28.408 -0.677 RESID 36 (Q): H 7.011 7.011 7.527 -0.516 RESID 37 (W): N 114.690 114.690 117.629 -2.939 RESID 37 (W): HA 4.481 4.481 4.843 -0.362 RESID 37 (W): C 173.662 173.662 176.811 -3.149 RESID 37 (W): CA 61.557 61.557 58.540 3.017 RESID 37 (W): CB 29.074 29.074 31.485 -2.411 RESID 37 (W): H 7.017 7.017 7.808 -0.791 RESID 38 (G): N 105.060 105.060 104.830 0.230 RESID 38 (G): C 171.596 171.596 172.463 -0.867 RESID 38 (G): CA 45.545 45.545 45.581 -0.036 RESID 38 (G): H 7.294 7.294 7.988 -0.694 RESID 39 (T): N 117.179 117.179 120.042 -2.863 RESID 39 (T): HA 4.231 4.231 4.273 -0.042 RESID 39 (T): C 173.760 173.760 174.218 -0.458 RESID 39 (T): CA 62.904 62.904 64.248 -1.344 RESID 39 (T): CB 69.813 69.813 69.282 0.531 RESID 39 (T): H 8.770 8.770 8.742 0.028 RESID 40 (L): N 126.702 126.702 127.864 -1.162 RESID 40 (L): HA 4.943 4.943 4.505 0.438 RESID 40 (L): C 178.358 178.358 177.762 0.596 RESID 40 (L): CA 52.969 52.969 54.480 -1.511 RESID 40 (L): CB 41.893 41.893 42.818 -0.924 RESID 40 (L): H 8.831 8.831 8.758 0.073 RESID 41 (T): N 117.175 117.175 113.366 3.809 RESID 41 (T): HA 4.197 4.197 4.472 -0.275 RESID 41 (T): C 175.050 175.050 174.457 0.593 RESID 41 (T): CA 62.668 62.668 62.139 0.529 RESID 41 (T): CB 67.618 67.618 70.399 -2.781 RESID 41 (T): H 8.926 8.926 9.003 -0.077 RESID 42 (D): N 118.764 118.764 120.979 -2.215 RESID 42 (D): HA 4.620 4.620 4.864 -0.244 RESID 42 (D): C 174.637 174.637 173.607 1.030 RESID 42 (D): CA 54.235 54.235 54.003 0.232 RESID 42 (D): CB 44.253 44.253 43.841 0.412 RESID 42 (D): H 7.513 7.513 7.827 -0.314 RESID 43 (C): N 123.632 123.632 121.697 1.935 RESID 43 (C): HA 4.842 4.842 5.141 -0.299 RESID 43 (C): C 171.885 171.885 172.312 -0.427 RESID 43 (C): CA 59.376 59.376 57.974 1.402 RESID 43 (C): CB 26.377 26.377 30.198 -3.821 RESID 43 (C): H 8.436 8.436 8.617 -0.181 RESID 44 (V): N 126.787 126.787 126.417 0.370 RESID 44 (V): HA 4.576 4.576 4.548 0.028 RESID 44 (V): C 173.371 173.371 173.523 -0.152 RESID 44 (V): CA 60.151 60.151 61.040 -0.889 RESID 44 (V): CB 36.424 36.424 35.824 0.600 RESID 44 (V): H 8.737 8.737 8.764 -0.027 RESID 45 (V): N 125.522 125.522 128.285 -2.763 RESID 45 (V): HA 3.711 3.711 4.113 -0.402 RESID 45 (V): C 176.674 176.674 174.755 1.919 RESID 45 (V): CA 62.509 62.509 62.218 0.291 RESID 45 (V): CB 33.175 33.175 33.008 0.167 RESID 45 (V): H 8.269 8.269 8.537 -0.268 RESID 46 (M): N 126.833 126.833 128.944 -2.111 RESID 46 (M): HA 4.441 4.441 4.432 0.009 RESID 46 (M): C 175.413 175.413 174.753 0.660 RESID 46 (M): CA 54.852 54.852 54.137 0.715 RESID 46 (M): CB 30.454 30.454 29.863 0.591 RESID 46 (M): H 8.445 8.445 8.224 0.221 RESID 47 (R): N 120.697 120.697 123.292 -2.595 RESID 47 (R): HA 4.838 4.838 4.591 0.247 RESID 47 (R): CA 54.308 54.308 54.609 -0.301 RESID 47 (R): CB 34.048 34.048 32.368 1.680 RESID 47 (R): H 8.308 8.308 7.861 0.447 RESID 48 (D): N 125.146 125.146 121.749 3.397 RESID 48 (D): HA 4.686 4.686 4.871 -0.185 RESID 48 (D): C 176.046 176.046 175.890 0.156 RESID 48 (D): CA 52.106 52.106 51.404 0.702 RESID 48 (D): CB 42.878 42.878 41.834 1.044 RESID 48 (D): H 8.577 8.577 8.460 0.117 RESID 49 (P): HA 4.310 4.310 4.349 -0.039 RESID 49 (P): C 177.166 177.166 176.470 0.696 RESID 49 (P): CA 64.584 64.584 64.247 0.337 RESID 49 (P): CB 32.136 32.136 31.761 0.375 RESID 50 (N): N 115.474 115.474 117.047 -1.573 RESID 50 (N): HA 4.723 4.723 4.650 0.073 RESID 50 (N): C 176.642 176.642 176.579 0.063 RESID 50 (N): CA 55.444 55.444 55.214 0.230 RESID 50 (N): CB 39.455 39.455 39.538 -0.083 RESID 50 (N): H 8.560 8.560 8.216 0.344 RESID 51 (T): N 108.788 108.788 113.632 -4.844 RESID 51 (T): HA 4.264 4.264 4.506 -0.242 RESID 51 (T): C 176.018 176.018 173.734 2.284 RESID 51 (T): CA 62.063 62.063 62.410 -0.347 RESID 51 (T): CB 70.768 70.768 70.152 0.616 RESID 51 (T): H 8.277 8.277 8.525 -0.248 RESID 52 (K): N 114.615 114.615 116.687 -2.072 RESID 52 (K): HA 3.917 3.917 4.012 -0.095 RESID 52 (K): C 175.376 175.376 174.935 0.441 RESID 52 (K): CA 57.902 57.902 56.840 1.062 RESID 52 (K): CB 29.293 29.293 29.663 -0.370 RESID 52 (K): H 8.091 8.091 8.054 0.037 RESID 53 (R): N 120.395 120.395 116.620 3.775 RESID 53 (R): HA 4.169 4.169 4.388 -0.219 RESID 53 (R): C 176.619 176.619 175.613 1.006 RESID 53 (R): CA 56.233 56.233 52.921 3.312 RESID 53 (R): CB 31.045 31.045 32.377 -1.332 RESID 53 (R): H 7.847 7.847 7.364 0.483 RESID 54 (S): N 116.987 116.987 115.696 1.291 RESID 54 (S): HA 4.186 4.186 4.162 0.024 RESID 54 (S): C 175.755 175.755 175.417 0.338 RESID 54 (S): CA 58.559 58.559 58.721 -0.162 RESID 54 (S): CB 63.922 63.922 63.687 0.235 RESID 54 (S): H 8.810 8.810 7.802 1.008 RESID 55 (R): N 123.427 123.427 127.650 -4.223 RESID 55 (R): HA 4.403 4.403 4.291 0.112 RESID 55 (R): C 177.962 177.962 176.881 1.081 RESID 55 (R): CA 56.096 56.096 56.114 -0.017 RESID 55 (R): CB 31.294 31.294 30.265 1.029 RESID 55 (R): H 8.976 8.976 8.527 0.449 RESID 56 (G): N 107.308 107.308 106.760 0.548 RESID 56 (G): C 171.856 171.856 173.290 -1.434 RESID 56 (G): CA 45.669 45.669 45.223 0.446 RESID 56 (G): H 9.375 9.375 8.112 1.263 RESID 57 (F): N 112.537 112.537 115.156 -2.619 RESID 57 (F): HA 5.201 5.201 5.446 -0.245 RESID 57 (F): C 172.646 172.646 172.949 -0.303 RESID 57 (F): CA 54.918 54.918 54.897 0.021 RESID 57 (F): CB 41.743 41.743 40.979 0.764 RESID 57 (F): H 7.044 7.044 7.131 -0.087 RESID 58 (G): N 106.816 106.816 106.341 0.475 RESID 58 (G): C 169.931 169.931 171.147 -1.216 RESID 58 (G): CA 45.304 45.304 44.505 0.799 RESID 58 (G): H 8.345 8.345 8.257 0.088 RESID 59 (F): N 115.179 115.179 115.708 -0.529 RESID 59 (F): HA 5.645 5.645 5.650 -0.005 RESID 59 (F): C 174.929 174.929 174.394 0.535 RESID 59 (F): CA 56.541 56.541 56.269 0.272 RESID 59 (F): CB 43.984 43.984 43.957 0.027 RESID 59 (F): H 8.903 8.903 8.372 0.531 RESID 60 (V): N 115.310 115.310 116.575 -1.265 RESID 60 (V): HA 4.540 4.540 4.712 -0.172 RESID 60 (V): C 173.246 173.246 175.276 -2.030 RESID 60 (V): CA 59.421 59.421 60.436 -1.015 RESID 60 (V): CB 34.678 34.678 33.666 1.012 RESID 60 (V): H 8.569 8.569 8.885 -0.316 RESID 61 (T): N 120.158 120.158 123.453 -3.295 RESID 61 (T): HA 5.068 5.068 4.801 0.267 RESID 61 (T): C 173.985 173.985 174.008 -0.023 RESID 61 (T): CA 61.033 61.033 61.913 -0.880 RESID 61 (T): CB 70.114 70.114 69.192 0.922 RESID 61 (T): H 8.180 8.180 8.835 -0.655 RESID 62 (Y): N 125.280 125.280 126.457 -1.177 RESID 62 (Y): HA 5.357 5.357 4.795 0.562 RESID 62 (Y): C 176.696 176.696 176.425 0.271 RESID 62 (Y): CA 58.297 58.297 58.948 -0.651 RESID 62 (Y): CB 42.217 42.217 40.120 2.097 RESID 62 (Y): H 8.407 8.407 9.297 -0.890 RESID 63 (A): N 121.648 121.648 122.759 -1.111 RESID 63 (A): HA 4.052 4.052 4.308 -0.256 RESID 63 (A): C 178.252 178.252 177.232 1.020 RESID 63 (A): CA 55.269 55.269 54.036 1.233 RESID 63 (A): CB 19.068 19.068 19.424 -0.356 RESID 63 (A): H 8.749 8.749 8.804 -0.055 RESID 64 (T): N 105.238 105.238 110.653 -5.415 RESID 64 (T): HA 4.902 4.902 4.631 0.271 RESID 64 (T): C 174.667 174.667 174.566 0.101 RESID 64 (T): CA 59.184 59.184 60.899 -1.715 RESID 64 (T): CB 73.193 73.193 72.612 0.581 RESID 64 (T): H 7.992 7.992 7.449 0.543 RESID 65 (V): N 120.939 120.939 123.510 -2.571 RESID 65 (V): HA 3.670 3.670 3.783 -0.113 RESID 65 (V): C 177.446 177.446 177.080 0.366 RESID 65 (V): CA 65.535 65.535 65.001 0.534 RESID 65 (V): CB 31.538 31.538 32.345 -0.807 RESID 65 (V): H 8.968 8.968 8.529 0.439 RESID 66 (E): N 120.818 120.818 118.725 2.093 RESID 66 (E): HA 4.045 4.045 3.901 0.144 RESID 66 (E): C 180.056 180.056 178.683 1.373 RESID 66 (E): CA 60.430 60.430 60.167 0.263 RESID 66 (E): CB 28.909 28.909 28.717 0.192 RESID 66 (E): H 8.686 8.686 8.835 -0.149 RESID 67 (E): N 120.729 120.729 117.879 2.850 RESID 67 (E): HA 3.853 3.853 4.026 -0.173 RESID 67 (E): C 177.040 177.040 178.545 -1.505 RESID 67 (E): CA 59.391 59.391 58.812 0.579 RESID 67 (E): CB 29.590 29.590 29.014 0.576 RESID 67 (E): H 7.487 7.487 7.548 -0.061 RESID 68 (V): N 118.408 118.408 119.804 -1.396 RESID 68 (V): HA 3.165 3.165 3.145 0.020 RESID 68 (V): C 178.293 178.293 177.449 0.844 RESID 68 (V): CA 66.391 66.391 66.392 -0.001 RESID 68 (V): CB 31.092 31.092 31.482 -0.390 RESID 68 (V): H 6.882 6.882 7.155 -0.273 RESID 69 (D): N 119.356 119.356 120.350 -0.994 RESID 69 (D): HA 4.128 4.128 4.170 -0.042 RESID 69 (D): C 178.765 178.765 178.249 0.516 RESID 69 (D): CA 57.394 57.394 57.848 -0.454 RESID 69 (D): CB 39.879 39.879 40.903 -1.024 RESID 69 (D): H 8.109 8.109 7.884 0.225 RESID 70 (A): N 123.031 123.031 121.123 1.908 RESID 70 (A): HA 4.070 4.070 4.042 0.028 RESID 70 (A): C 180.518 180.518 179.428 1.090 RESID 70 (A): CA 55.209 55.209 55.160 0.049 RESID 70 (A): CB 18.104 18.104 18.304 -0.200 RESID 70 (A): H 7.736 7.736 7.884 -0.148 RESID 71 (A): N 121.446 121.446 119.971 1.475 RESID 71 (A): HA 3.034 3.034 3.883 -0.849 RESID 71 (A): C 182.248 182.248 179.777 2.471 RESID 71 (A): CA 55.251 55.251 54.611 0.640 RESID 71 (A): CB 17.976 17.976 18.392 -0.416 RESID 71 (A): H 8.101 8.101 7.190 0.911 RESID 72 (M): N 118.027 118.027 117.907 0.120 RESID 72 (M): HA 4.430 4.430 4.128 0.302 RESID 72 (M): C 179.409 179.409 178.559 0.850 RESID 72 (M): CA 56.379 56.379 58.656 -2.277 RESID 72 (M): CB 30.498 30.498 31.814 -1.316 RESID 72 (M): H 8.681 8.681 8.042 0.639 RESID 73 (N): N 119.415 119.415 117.675 1.740 RESID 73 (N): HA 4.627 4.627 4.531 0.096 RESID 73 (N): C 175.014 175.014 177.367 -2.353 RESID 73 (N): CA 54.323 54.323 55.997 -1.674 RESID 73 (N): CB 38.468 38.468 38.522 -0.054 RESID 73 (N): H 8.096 8.096 8.238 -0.142 RESID 74 (A): N 122.253 122.253 121.786 0.467 RESID 74 (A): HA 4.299 4.299 4.131 0.168 RESID 74 (A): C 175.305 175.305 177.245 -1.940 RESID 74 (A): CA 51.273 51.273 52.319 -1.046 RESID 74 (A): CB 18.922 18.922 18.801 0.121 RESID 74 (A): H 6.966 6.966 7.532 -0.566 RESID 75 (R): N 116.833 116.833 119.863 -3.030 RESID 75 (R): HA 3.608 3.608 4.102 -0.494 RESID 75 (R): CA 55.086 55.086 55.068 0.018 RESID 75 (R): CB 30.199 30.199 29.788 0.411 RESID 75 (R): H 6.749 6.749 7.206 -0.457 RESID 76 (P): HA 4.434 4.434 4.557 -0.123 RESID 76 (P): C 175.590 175.590 175.714 -0.124 RESID 76 (P): CA 61.614 61.614 62.417 -0.803 RESID 76 (P): CB 34.982 34.982 33.786 1.196 RESID 77 (H): N 122.039 122.039 116.754 5.285 RESID 77 (H): HA 4.559 4.559 4.916 -0.357 RESID 77 (H): C 173.137 173.137 173.622 -0.485 RESID 77 (H): CA 56.231 56.231 55.317 0.914 RESID 77 (H): CB 32.909 32.909 34.099 -1.190 RESID 77 (H): H 9.384 9.384 8.192 1.192 RESID 78 (K): N 125.607 125.607 122.876 2.731 RESID 78 (K): HA 4.939 4.939 5.223 -0.284 RESID 78 (K): C 174.858 174.858 174.869 -0.011 RESID 78 (K): CA 54.755 54.755 55.495 -0.739 RESID 78 (K): CB 33.475 33.475 34.871 -1.396 RESID 78 (K): H 8.485 8.485 8.579 -0.094 RESID 79 (V): N 124.596 124.596 125.850 -1.254 RESID 79 (V): HA 3.955 3.955 4.075 -0.120 RESID 79 (V): C 176.295 176.295 175.310 0.985 RESID 79 (V): CA 60.737 60.737 61.154 -0.417 RESID 79 (V): CB 33.249 33.249 33.748 -0.499 RESID 79 (V): H 8.581 8.581 8.265 0.316 RESID 80 (D): N 128.668 128.668 126.458 2.210 RESID 80 (D): HA 4.228 4.228 4.361 -0.133 RESID 80 (D): C 175.744 175.744 176.195 -0.451 RESID 80 (D): CA 55.882 55.882 55.184 0.698 RESID 80 (D): CB 39.692 39.692 39.916 -0.224 RESID 80 (D): H 9.553 9.553 9.321 0.232 RESID 81 (G): N 101.527 101.527 104.234 -2.707 RESID 81 (G): C 173.560 173.560 173.582 -0.022 RESID 81 (G): CA 45.445 45.445 45.321 0.124 RESID 81 (G): H 8.488 8.488 8.585 -0.097 RESID 82 (R): N 120.493 120.493 119.511 0.982 RESID 82 (R): HA 4.640 4.640 4.635 0.005 RESID 82 (R): C 174.512 174.512 174.222 0.290 RESID 82 (R): CA 53.161 53.161 54.705 -1.544 RESID 82 (R): CB 32.507 32.507 33.627 -1.119 RESID 82 (R): H 7.555 7.555 7.402 0.153 RESID 83 (V): N 124.855 124.855 125.857 -1.002 RESID 83 (V): HA 4.501 4.501 4.526 -0.025 RESID 83 (V): C 176.701 176.701 174.824 1.877 RESID 83 (V): CA 63.290 63.290 61.540 1.750 RESID 83 (V): CB 30.867 30.867 33.013 -2.146 RESID 83 (V): H 8.633 8.633 8.541 0.092 RESID 84 (V): N 122.944 122.944 126.200 -3.256 RESID 84 (V): HA 4.667 4.667 4.993 -0.326 RESID 84 (V): C 174.969 174.969 174.415 0.554 RESID 84 (V): CA 59.499 59.499 59.152 0.347 RESID 84 (V): CB 32.761 32.761 34.326 -1.565 RESID 84 (V): H 8.391 8.391 8.790 -0.399 RESID 85 (E): N 120.907 120.907 123.846 -2.939 RESID 85 (E): HA 5.087 5.087 5.001 0.086 RESID 85 (E): CA 52.949 52.949 52.346 0.603 RESID 85 (E): CB 31.367 31.367 31.078 0.289 RESID 85 (E): H 8.681 8.681 9.177 -0.496 RESID 86 (P): HA 5.383 5.383 4.729 0.654 RESID 86 (P): C 175.908 175.908 176.079 -0.171 RESID 86 (P): CA 61.444 61.444 62.688 -1.244 RESID 86 (P): CB 32.657 32.657 32.197 0.460 RESID 87 (K): N 121.252 121.252 120.848 0.404 RESID 87 (K): HA 4.688 4.688 5.103 -0.415 RESID 87 (K): C 175.676 175.676 175.859 -0.183 RESID 87 (K): CA 55.101 55.101 53.867 1.234 RESID 87 (K): CB 36.608 36.608 36.749 -0.141 RESID 87 (K): H 9.397 9.397 8.819 0.578 RESID 88 (R): N 123.272 123.272 121.224 2.048 RESID 88 (R): HA 4.375 4.375 4.538 -0.163 RESID 88 (R): C 177.011 177.011 176.168 0.843 RESID 88 (R): CA 57.209 57.209 55.974 1.235 RESID 88 (R): CB 30.452 30.452 31.579 -1.127 RESID 88 (R): H 8.940 8.940 8.851 0.089 RESID 89 (A): N 126.260 126.260 130.975 -4.715 RESID 89 (A): HA 4.259 4.259 4.553 -0.294 RESID 89 (A): C 177.452 177.452 176.728 0.724 RESID 89 (A): CA 53.712 53.712 52.283 1.429 RESID 89 (A): CB 18.824 18.824 18.717 0.107 RESID 89 (A): H 8.424 8.424 8.259 0.165 RESID 90 (V): N 115.835 115.835 123.272 -7.437 RESID 90 (V): HA 4.182 4.182 3.860 0.322 RESID 90 (V): C 175.397 175.397 176.088 -0.691 RESID 90 (V): CA 61.516 61.516 63.025 -1.509 RESID 90 (V): CB 33.448 33.448 31.375 2.073 RESID 90 (V): H 7.892 7.892 7.940 -0.048 RESID 91 (S): N 119.224 119.224 121.663 -2.439 RESID 91 (S): HA 4.420 4.420 4.467 -0.047 RESID 91 (S): CA 57.888 57.888 57.319 0.569 RESID 91 (S): CB 63.788 63.788 64.490 -0.702 RESID 91 (S): H 8.327 8.327 8.871 -0.544 RESID 92 (R): HA 4.231 4.231 4.044 0.187 RESID 92 (R): C 176.651 176.651 177.792 -1.141 RESID 92 (R): CA 56.671 56.671 59.365 -2.694 RESID 92 (R): CB 30.776 30.776 29.976 0.800 RESID 92 (R): H 8.425 8.425 8.832 -0.407 RESID 93 (E): N 121.483 121.483 117.083 4.400 RESID 93 (E): HA 4.181 4.181 4.221 -0.040 RESID 93 (E): C 176.605 176.605 177.998 -1.393 RESID 93 (E): CA 57.185 57.185 58.891 -1.706 RESID 93 (E): CB 30.015 30.015 29.456 0.559 RESID 93 (E): H 8.503 8.503 8.808 -0.305 RESID 94 (D): N 121.305 121.305 117.580 3.725 RESID 94 (D): HA 4.540 4.540 4.510 0.030 RESID 94 (D): C 176.744 176.744 177.283 -0.539 RESID 94 (D): CA 54.678 54.678 55.802 -1.124 RESID 94 (D): CB 41.183 41.183 39.904 1.279 RESID 94 (D): H 8.229 8.229 8.544 -0.315 RESID 95 (S): N 115.787 115.787 113.192 2.595 RESID 95 (S): HA 4.286 4.286 4.296 -0.010 RESID 95 (S): C 174.602 174.602 174.687 -0.085 RESID 95 (S): CA 58.957 58.957 58.774 0.183 RESID 95 (S): CB 64.524 64.524 63.848 0.676 RESID 95 (S): H 8.109 8.109 7.931 0.178 RESID 96 (Q): N 120.796 120.796 121.134 -0.338 RESID 96 (Q): HA 4.297 4.297 4.080 0.216 RESID 96 (Q): C 175.742 175.742 176.159 -0.417 RESID 96 (Q): CA 55.721 55.721 58.000 -2.279 RESID 96 (Q): CB 29.313 29.313 29.191 0.122 RESID 96 (Q): H 8.161 8.161 7.322 0.839 RESID 97 (R): N 122.462 122.462 119.724 2.738 RESID 97 (R): HA 4.552 4.552 4.726 -0.174 RESID 97 (R): CA 54.096 54.096 52.257 1.839 RESID 97 (R): CB 30.115 30.115 28.958 1.157 RESID 97 (R): H 8.029 8.029 8.136 -0.107 RESID 98 (P): HA 4.362 4.362 4.412 -0.050 RESID 98 (P): C 177.715 177.715 177.816 -0.101 RESID 98 (P): CA 63.592 63.592 63.225 0.367 RESID 98 (P): CB 31.955 31.955 31.991 -0.036 RESID 99 (G): N 109.572 109.572 109.487 0.085 RESID 99 (G): C 174.356 174.356 173.960 0.396 RESID 99 (G): CA 45.395 45.395 45.084 0.311 RESID 99 (G): H 8.516 8.516 8.579 -0.063 RESID 100 (A): N 123.418 123.418 121.890 1.528 RESID 100 (A): HA 4.141 4.141 3.943 0.198 RESID 100 (A): CA 53.160 53.160 53.882 -0.722 RESID 100 (A): CB 19.185 19.185 19.649 -0.464 RESID 100 (A): H 8.015 8.015 7.688 0.327 RESID 101 (H): HA 4.502 4.502 4.364 0.138 RESID 101 (H): C 175.102 175.102 174.696 0.406 RESID 101 (H): CA 56.309 56.309 55.615 0.694 RESID 101 (H): CB 30.450 30.450 29.174 1.276 RESID 102 (L): N 122.495 122.495 118.732 3.763 RESID 102 (L): HA 4.263 4.263 4.397 -0.134 RESID 102 (L): C 177.020 177.020 176.630 0.390 RESID 102 (L): CA 54.934 54.934 54.558 0.376 RESID 102 (L): CB 42.414 42.414 43.252 -0.838 RESID 102 (L): H 7.774 7.774 7.405 0.369 RESID 103 (T): N 115.720 115.720 118.443 -2.723 RESID 103 (T): HA 4.220 4.220 3.944 0.276 RESID 103 (T): C 174.185 174.185 173.872 0.313 RESID 103 (T): CA 60.917 60.917 63.052 -2.135 RESID 103 (T): CB 69.340 69.340 67.891 1.449 RESID 103 (T): H 8.001 8.001 8.548 -0.547 RESID 104 (V): N 122.004 122.004 126.538 -4.534 RESID 104 (V): HA 4.330 4.330 4.282 0.048 RESID 104 (V): C 175.294 175.294 175.262 0.032 RESID 104 (V): CA 61.877 61.877 61.199 0.678 RESID 104 (V): CB 34.220 34.220 32.540 1.680 RESID 104 (V): H 8.191 8.191 7.871 0.320 RESID 105 (K): N 121.406 121.406 125.003 -3.597 RESID 105 (K): HA 4.498 4.498 4.504 -0.006 RESID 105 (K): C 173.482 173.482 175.835 -2.353 RESID 105 (K): CA 56.433 56.433 56.025 0.408 RESID 105 (K): CB 33.245 33.245 32.994 0.251 RESID 105 (K): H 8.672 8.672 8.748 -0.076 RESID 106 (K): N 121.756 121.756 119.308 2.448 RESID 106 (K): HA 5.623 5.623 5.372 0.251 RESID 106 (K): C 175.153 175.153 175.284 -0.131 RESID 106 (K): CA 54.537 54.537 54.720 -0.183 RESID 106 (K): CB 37.407 37.407 36.229 1.178 RESID 106 (K): H 7.134 7.134 7.657 -0.523 RESID 107 (I): N 115.982 115.982 118.629 -2.647 RESID 107 (I): HA 5.110 5.110 5.194 -0.084 RESID 107 (I): C 174.525 174.525 174.215 0.310 RESID 107 (I): CA 59.009 59.009 59.102 -0.093 RESID 107 (I): CB 40.552 40.552 41.152 -0.600 RESID 107 (I): H 8.948 8.948 8.660 0.288 RESID 108 (F): N 124.182 124.182 124.984 -0.802 RESID 108 (F): HA 4.696 4.696 4.668 0.028 RESID 108 (F): C 173.422 173.422 173.335 0.087 RESID 108 (F): CA 56.567 56.567 56.007 0.560 RESID 108 (F): CB 41.596 41.596 41.809 -0.213 RESID 108 (F): H 9.103 9.103 9.001 0.102 RESID 109 (V): N 126.956 126.956 127.513 -0.557 RESID 109 (V): HA 4.497 4.497 4.853 -0.356 RESID 109 (V): C 174.097 174.097 174.336 -0.239 RESID 109 (V): CA 60.493 60.493 60.300 0.193 RESID 109 (V): CB 33.266 33.266 32.989 0.277 RESID 109 (V): H 8.338 8.338 8.299 0.039 RESID 110 (G): N 113.617 113.617 113.637 -0.020 RESID 110 (G): C 174.325 174.325 173.588 0.737 RESID 110 (G): CA 44.011 44.011 43.218 0.793 RESID 110 (G): H 9.173 9.173 8.731 0.442 RESID 111 (G): N 106.411 106.411 110.761 -4.350 RESID 111 (G): CA 46.359 46.359 44.905 1.454 RESID 111 (G): H 8.221 8.221 8.224 -0.003 RESID 116 (T): HA 4.322 4.322 4.623 -0.301 RESID 116 (T): C 173.380 173.380 173.567 -0.187 RESID 116 (T): CA 63.000 63.000 61.690 1.310 RESID 117 (E): N 130.298 130.298 124.860 5.438 RESID 117 (E): HA 4.632 4.632 4.729 -0.097 RESID 117 (E): C 177.632 177.632 176.817 0.815 RESID 117 (E): CA 53.853 53.853 54.560 -0.707 RESID 117 (E): CB 32.977 32.977 32.031 0.946 RESID 117 (E): H 11.190 11.190 9.002 2.188 RESID 118 (E): N 122.126 122.126 121.985 0.141 RESID 118 (E): HA 3.627 3.627 3.980 -0.353 RESID 118 (E): C 179.294 179.294 178.318 0.976 RESID 118 (E): CA 61.689 61.689 60.601 1.088 RESID 118 (E): CB 29.075 29.075 29.462 -0.387 RESID 118 (E): H 9.339 9.339 8.946 0.393 RESID 119 (H): N 113.514 113.514 115.036 -1.522 RESID 119 (H): HA 4.265 4.265 4.308 -0.043 RESID 119 (H): C 176.566 176.566 178.105 -1.539 RESID 119 (H): CA 58.917 58.917 59.608 -0.691 RESID 119 (H): CB 28.187 28.187 28.867 -0.680 RESID 119 (H): H 8.240 8.240 8.528 -0.288 RESID 120 (H): N 118.629 118.629 118.328 0.301 RESID 120 (H): HA 4.332 4.332 4.278 0.054 RESID 120 (H): C 179.713 179.713 177.300 2.413 RESID 120 (H): CA 60.310 60.310 60.135 0.175 RESID 120 (H): CB 32.233 32.233 29.927 2.306 RESID 120 (H): H 6.474 6.474 7.556 -1.082 RESID 121 (L): N 117.249 117.249 115.870 1.379 RESID 121 (L): HA 4.179 4.179 4.390 -0.211 RESID 121 (L): C 178.020 178.020 178.463 -0.443 RESID 121 (L): CA 57.924 57.924 57.650 0.274 RESID 121 (L): CB 42.577 42.577 41.072 1.505 RESID 121 (L): H 7.132 7.132 7.654 -0.522 RESID 122 (R): N 121.766 121.766 121.505 0.261 RESID 122 (R): HA 3.741 3.741 4.027 -0.286 RESID 122 (R): C 177.023 177.023 177.962 -0.939 RESID 122 (R): CA 60.508 60.508 60.023 0.485 RESID 122 (R): CB 30.256 30.256 29.776 0.480 RESID 122 (R): H 8.759 8.759 8.944 -0.185 RESID 123 (D): N 116.299 116.299 117.817 -1.518 RESID 123 (D): HA 4.294 4.294 4.416 -0.122 RESID 123 (D): C 178.057 178.057 178.396 -0.339 RESID 123 (D): CA 57.076 57.076 57.265 -0.189 RESID 123 (D): CB 40.572 40.572 40.868 -0.296 RESID 123 (D): H 8.423 8.423 7.848 0.575 RESID 124 (Y): N 115.172 115.172 119.937 -4.765 RESID 124 (Y): HA 4.338 4.338 4.210 0.128 RESID 124 (Y): C 177.688 177.688 177.828 -0.140 RESID 124 (Y): CA 61.660 61.660 61.394 0.266 RESID 124 (Y): CB 39.847 39.847 38.836 1.011 RESID 124 (Y): H 7.212 7.212 7.480 -0.268 RESID 125 (F): N 113.932 113.932 117.615 -3.683 RESID 125 (F): HA 4.515 4.515 4.402 0.113 RESID 125 (F): C 178.209 178.209 178.420 -0.211 RESID 125 (F): CA 63.404 63.404 61.090 2.314 RESID 125 (F): CB 38.614 38.614 38.504 0.110 RESID 125 (F): H 8.802 8.802 8.903 -0.101 RESID 126 (E): N 120.515 120.515 119.171 1.344 RESID 126 (E): HA 4.884 4.884 4.491 0.393 RESID 126 (E): C 177.936 177.936 177.364 0.572 RESID 126 (E): CA 58.560 58.560 58.627 -0.067 RESID 126 (E): CB 28.516 28.516 29.065 -0.549 RESID 126 (E): H 8.869 8.869 8.295 0.574 RESID 127 (Q): N 115.855 115.855 115.940 -0.085 RESID 127 (Q): HA 4.055 4.055 4.001 0.054 RESID 127 (Q): C 176.656 176.656 177.438 -0.782 RESID 127 (Q): CA 57.566 57.566 57.505 0.061 RESID 127 (Q): CB 29.047 29.047 28.830 0.217 RESID 127 (Q): H 7.105 7.105 7.602 -0.497 RESID 128 (Y): N 116.626 116.626 116.190 0.436 RESID 128 (Y): HA 4.328 4.328 4.412 -0.084 RESID 128 (Y): C 175.596 175.596 175.398 0.198 RESID 128 (Y): CA 59.492 59.492 59.654 -0.162 RESID 128 (Y): CB 39.539 39.539 39.840 -0.301 RESID 128 (Y): H 7.950 7.950 7.936 0.014 RESID 129 (G): N 107.386 107.386 102.760 4.626 RESID 129 (G): C 170.407 170.407 172.041 -1.634 RESID 129 (G): CA 44.819 44.819 45.293 -0.474 RESID 129 (G): H 7.492 7.492 7.609 -0.117 RESID 130 (K): N 117.786 117.786 121.987 -4.201 RESID 130 (K): HA 4.315 4.315 4.682 -0.367 RESID 130 (K): C 177.097 177.097 175.994 1.103 RESID 130 (K): CA 56.938 56.938 56.393 0.545 RESID 130 (K): CB 33.199 33.199 33.287 -0.088 RESID 130 (K): H 8.135 8.135 8.619 -0.484 RESID 131 (I): N 127.829 127.829 127.746 0.083 RESID 131 (I): HA 3.681 3.681 3.841 -0.160 RESID 131 (I): C 175.841 175.841 176.153 -0.312 RESID 131 (I): CA 61.625 61.625 60.779 0.847 RESID 131 (I): CB 40.441 40.441 38.700 1.741 RESID 131 (I): H 8.917 8.917 9.302 -0.385 RESID 132 (E): N 128.437 128.437 128.308 0.129 RESID 132 (E): HA 4.320 4.320 4.237 0.083 RESID 132 (E): C 176.192 176.192 175.848 0.344 RESID 132 (E): CA 57.816 57.816 58.463 -0.647 RESID 132 (E): CB 31.670 31.670 30.830 0.840 RESID 132 (E): H 9.136 9.136 8.658 0.478 RESID 133 (V): N 115.096 115.096 116.429 -1.333 RESID 133 (V): HA 4.316 4.316 4.180 0.136 RESID 133 (V): C 172.860 172.860 173.689 -0.829 RESID 133 (V): CA 61.258 61.258 61.156 0.102 RESID 133 (V): CB 35.526 35.526 35.395 0.131 RESID 133 (V): H 7.272 7.272 7.438 -0.166 RESID 134 (I): N 126.870 126.870 124.422 2.448 RESID 134 (I): HA 4.464 4.464 4.334 0.130 RESID 134 (I): C 174.004 174.004 175.082 -1.078 RESID 134 (I): CA 60.904 60.904 60.362 0.542 RESID 134 (I): CB 40.408 40.408 39.678 0.730 RESID 134 (I): H 8.566 8.566 8.481 0.085 RESID 135 (E): N 128.037 128.037 128.860 -0.823 RESID 135 (E): HA 4.642 4.642 4.622 0.020 RESID 135 (E): C 174.883 174.883 174.892 -0.009 RESID 135 (E): CA 54.640 54.640 55.283 -0.643 RESID 135 (E): CB 33.259 33.259 30.765 2.494 RESID 135 (E): H 9.019 9.019 8.806 0.213 RESID 136 (I): N 126.668 126.668 125.539 1.129 RESID 136 (I): HA 3.898 3.898 4.414 -0.516 RESID 136 (I): C 176.157 176.157 175.627 0.530 RESID 136 (I): CA 61.336 61.336 59.642 1.694 RESID 136 (I): CB 37.397 37.397 37.806 -0.409 RESID 136 (I): H 8.967 8.967 8.490 0.477 RESID 137 (M): N 126.115 126.115 127.492 -1.377 RESID 137 (M): HA 4.679 4.679 4.756 -0.077 RESID 137 (M): C 176.723 176.723 175.621 1.102 RESID 137 (M): CA 55.163 55.163 52.837 2.326 RESID 137 (M): CB 30.841 30.841 32.598 -1.757 RESID 137 (M): H 7.656 7.656 8.200 -0.544 RESID 138 (T): N 116.735 116.735 117.151 -0.416 RESID 138 (T): HA 4.746 4.746 4.495 0.251 RESID 138 (T): C 173.642 173.642 174.249 -0.607 RESID 138 (T): CA 60.385 60.385 61.453 -1.068 RESID 138 (T): CB 72.028 72.028 70.070 1.958 RESID 138 (T): H 8.551 8.551 8.214 0.337 RESID 139 (D): N 123.899 123.899 122.690 1.209 RESID 139 (D): HA 4.677 4.677 4.540 0.137 RESID 139 (D): CA 53.728 53.728 54.039 -0.311 RESID 139 (D): CB 42.270 42.270 42.457 -0.187 RESID 139 (D): H 8.818 8.818 8.523 0.295 RESID 140 (R): HA 4.037 4.037 4.122 -0.085 RESID 140 (R): C 177.886 177.886 177.537 0.349 RESID 140 (R): CB 29.886 29.886 30.243 -0.357 RESID 141 (G): N 107.951 107.951 105.608 2.343 RESID 141 (G): C 174.861 174.861 175.909 -1.048 RESID 141 (G): CA 46.490 46.490 45.319 1.171 RESID 141 (G): H 8.635 8.635 8.172 0.463 RESID 142 (S): N 114.044 114.044 116.495 -2.451 RESID 142 (S): HA 4.533 4.533 4.346 0.187 RESID 142 (S): C 176.080 176.080 175.836 0.244 RESID 142 (S): CA 58.429 58.429 58.890 -0.461 RESID 142 (S): CB 65.439 65.439 64.201 1.238 RESID 142 (S): H 8.034 8.034 8.579 -0.545 RESID 143 (G): N 112.348 112.348 111.034 1.314 RESID 143 (G): C 173.949 173.949 173.611 0.338 RESID 143 (G): CA 45.703 45.703 45.551 0.152 RESID 143 (G): H 8.363 8.363 8.272 0.091 RESID 144 (K): N 119.966 119.966 119.335 0.631 RESID 144 (K): HA 4.273 4.273 4.562 -0.289 RESID 144 (K): C 176.969 176.969 176.424 0.545 RESID 144 (K): CA 56.145 56.145 53.683 2.462 RESID 144 (K): CB 33.378 33.378 33.085 0.293 RESID 144 (K): H 7.786 7.786 7.276 0.510 RESID 145 (K): N 123.668 123.668 122.095 1.573 RESID 145 (K): HA 4.187 4.187 4.399 -0.212 RESID 145 (K): C 177.498 177.498 175.368 2.130 RESID 145 (K): CA 57.392 57.392 54.898 2.494 RESID 145 (K): CB 32.577 32.577 30.785 1.792 RESID 145 (K): H 8.968 8.968 8.929 0.039 RESID 146 (R): N 119.700 119.700 120.227 -0.527 RESID 146 (R): HA 4.294 4.294 4.354 -0.060 RESID 146 (R): CA 56.365 56.365 55.165 1.200 RESID 146 (R): CB 30.786 30.786 32.662 -1.876 RESID 146 (R): H 8.095 8.095 7.939 0.156 RESID 147 (G): N 110.572 110.572 108.199 2.373 RESID 147 (G): C 173.384 173.384 172.639 0.745 RESID 147 (G): CA 45.440 45.440 45.528 -0.088 RESID 147 (G): H 8.401 8.401 8.481 -0.080 RESID 148 (F): N 114.199 114.199 116.843 -2.644 RESID 148 (F): HA 5.194 5.194 5.310 -0.116 RESID 148 (F): C 172.409 172.409 172.707 -0.298 RESID 148 (F): CA 55.282 55.282 55.448 -0.166 RESID 148 (F): CB 41.869 41.869 40.722 1.147 RESID 148 (F): H 7.255 7.255 6.963 0.292 RESID 149 (A): N 121.427 121.427 121.551 -0.124 RESID 149 (A): HA 4.966 4.966 4.742 0.224 RESID 149 (A): C 174.084 174.084 174.461 -0.377 RESID 149 (A): CA 49.755 49.755 50.330 -0.575 RESID 149 (A): CB 25.094 25.094 22.688 2.406 RESID 149 (A): H 8.786 8.786 8.817 -0.031 RESID 150 (F): N 114.425 114.425 116.230 -1.805 RESID 150 (F): HA 5.874 5.874 5.438 0.436 RESID 150 (F): C 176.196 176.196 174.376 1.820 RESID 150 (F): CA 56.070 56.070 56.847 -0.777 RESID 150 (F): CB 43.251 43.251 44.200 -0.949 RESID 150 (F): H 8.689 8.689 9.118 -0.429 RESID 151 (V): N 122.489 122.489 121.925 0.564 RESID 151 (V): HA 4.375 4.375 4.391 -0.016 RESID 151 (V): C 173.932 173.932 174.875 -0.943 RESID 151 (V): CA 61.454 61.454 61.065 0.390 RESID 151 (V): CB 33.869 33.869 33.980 -0.111 RESID 151 (V): H 8.559 8.559 8.774 -0.215 RESID 152 (T): N 123.112 123.112 124.521 -1.409 RESID 152 (T): HA 4.995 4.995 4.640 0.355 RESID 152 (T): C 174.047 174.047 173.570 0.477 RESID 152 (T): CA 61.931 61.931 63.085 -1.154 RESID 152 (T): CB 69.689 69.689 69.187 0.502 RESID 152 (T): H 8.723 8.723 8.577 0.146 RESID 153 (F): N 127.746 127.746 127.045 0.701 RESID 153 (F): HA 4.840 4.840 4.724 0.116 RESID 153 (F): C 174.720 174.720 175.702 -0.982 RESID 153 (F): CA 58.098 58.098 58.032 0.066 RESID 153 (F): CB 41.706 41.706 41.885 -0.179 RESID 153 (F): H 9.368 9.368 9.190 0.178 RESID 154 (D): N 118.371 118.371 120.557 -2.186 RESID 154 (D): HA 4.486 4.486 4.683 -0.197 RESID 154 (D): C 175.668 175.668 175.507 0.161 RESID 154 (D): CA 56.114 56.114 56.815 -0.701 RESID 154 (D): CB 42.576 42.576 42.226 0.350 RESID 154 (D): H 8.196 8.196 8.813 -0.617 RESID 155 (D): N 117.144 117.144 115.206 1.938 RESID 155 (D): HA 4.909 4.909 4.863 0.046 RESID 155 (D): C 176.392 176.392 176.204 0.188 RESID 155 (D): CA 52.615 52.615 52.501 0.114 RESID 155 (D): CB 44.471 44.471 44.275 0.196 RESID 155 (D): H 8.323 8.323 7.843 0.480 RESID 156 (H): N 121.508 121.508 118.465 3.043 RESID 156 (H): HA 4.336 4.336 4.613 -0.277 RESID 156 (H): C 176.855 176.855 176.226 0.629 RESID 156 (H): CA 58.593 58.593 57.789 0.804 RESID 156 (H): CB 29.703 29.703 30.361 -0.658 RESID 156 (H): H 8.492 8.492 8.680 -0.188 RESID 157 (D): N 122.539 122.539 119.232 3.307 RESID 157 (D): HA 4.254 4.254 4.089 0.165 RESID 157 (D): C 178.233 178.233 177.510 0.723 RESID 157 (D): CA 57.047 57.047 57.236 -0.189 RESID 157 (D): CB 40.875 40.875 39.881 0.994 RESID 157 (D): H 8.345 8.345 7.675 0.670 RESID 158 (S): N 113.623 113.623 115.093 -1.470 RESID 158 (S): HA 3.899 3.899 4.195 -0.296 RESID 158 (S): C 174.750 174.750 175.926 -1.176 RESID 158 (S): CA 61.914 61.914 60.478 1.436 RESID 158 (S): CB 63.088 63.088 62.438 0.650 RESID 158 (S): H 7.424 7.424 7.573 -0.149 RESID 159 (V): N 118.448 118.448 122.863 -4.415 RESID 159 (V): HA 2.913 2.913 3.429 -0.516 RESID 159 (V): C 177.269 177.269 177.333 -0.064 RESID 159 (V): CA 66.512 66.512 66.159 0.353 RESID 159 (V): CB 31.395 31.395 31.174 0.221 RESID 159 (V): H 6.484 6.484 6.904 -0.420 RESID 160 (D): N 119.064 119.064 119.520 -0.456 RESID 160 (D): HA 4.275 4.275 4.400 -0.125 RESID 160 (D): C 178.284 178.284 178.641 -0.357 RESID 160 (D): CA 57.798 57.798 57.556 0.242 RESID 160 (D): CB 40.288 40.288 40.953 -0.665 RESID 160 (D): H 7.663 7.663 8.083 -0.420 RESID 161 (K): N 116.568 116.568 118.792 -2.224 RESID 161 (K): HA 4.030 4.030 4.124 -0.094 RESID 161 (K): C 178.205 178.205 178.257 -0.052 RESID 161 (K): CA 58.796 58.796 59.028 -0.232 RESID 161 (K): CB 33.298 33.298 32.553 0.745 RESID 161 (K): H 7.465 7.465 7.334 0.131 RESID 162 (I): N 119.457 119.457 117.520 1.937 RESID 162 (I): HA 3.241 3.241 3.544 -0.303 RESID 162 (I): C 179.129 179.129 177.884 1.245 RESID 162 (I): CA 65.201 65.201 64.460 0.741 RESID 162 (I): CB 39.170 39.170 38.644 0.526 RESID 162 (I): H 7.367 7.367 7.258 0.109 RESID 163 (V): N 109.705 109.705 116.578 -6.873 RESID 163 (V): HA 4.093 4.093 3.990 0.103 RESID 163 (V): C 176.685 176.685 176.575 0.110 RESID 163 (V): CA 64.137 64.137 64.543 -0.406 RESID 163 (V): CB 30.720 30.720 31.012 -0.292 RESID 163 (V): H 7.814 7.814 7.898 -0.084 RESID 164 (I): N 118.885 118.885 118.518 0.367 RESID 164 (I): HA 3.968 3.968 3.782 0.186 RESID 164 (I): C 176.006 176.006 176.227 -0.221 RESID 164 (I): CA 63.328 63.328 63.818 -0.490 RESID 164 (I): CB 38.136 38.136 38.023 0.113 RESID 164 (I): H 6.979 6.979 7.375 -0.396 RESID 165 (Q): N 120.509 120.509 117.384 3.125 RESID 165 (Q): HA 4.472 4.472 4.443 0.029 RESID 165 (Q): C 174.808 174.808 175.080 -0.272 RESID 165 (Q): CA 54.743 54.743 54.346 0.397 RESID 165 (Q): CB 30.183 30.183 28.715 1.468 RESID 165 (Q): H 7.490 7.490 7.853 -0.363 RESID 166 (K): N 122.953 122.953 123.902 -0.949 RESID 166 (K): HA 3.992 3.992 4.064 -0.072 RESID 166 (K): C 175.496 175.496 175.575 -0.079 RESID 166 (K): CA 59.718 59.718 58.965 0.752 RESID 166 (K): CB 33.115 33.115 33.026 0.089 RESID 166 (K): H 8.085 8.085 8.709 -0.624 RESID 167 (Y): N 114.210 114.210 114.581 -0.371 RESID 167 (Y): HA 5.457 5.457 5.400 0.057 RESID 167 (Y): C 175.593 175.593 175.669 -0.076 RESID 167 (Y): CA 56.417 56.417 56.825 -0.408 RESID 167 (Y): CB 40.057 40.057 41.177 -1.120 RESID 167 (Y): H 7.740 7.740 7.634 0.106 RESID 168 (H): N 122.617 122.617 122.437 0.180 RESID 168 (H): HA 4.526 4.526 5.056 -0.530 RESID 168 (H): C 174.213 174.213 174.240 -0.027 RESID 168 (H): CA 55.233 55.233 55.105 0.128 RESID 168 (H): CB 34.906 34.906 33.871 1.035 RESID 168 (H): H 9.035 9.035 9.490 -0.455 RESID 169 (T): N 121.981 121.981 119.829 2.152 RESID 169 (T): HA 4.722 4.722 4.927 -0.205 RESID 169 (T): C 172.973 172.973 173.459 -0.486 RESID 169 (T): CA 61.620 61.620 61.832 -0.212 RESID 169 (T): CB 68.692 68.692 68.985 -0.293 RESID 169 (T): H 8.784 8.784 8.769 0.015 RESID 170 (V): N 125.540 125.540 127.491 -1.951 RESID 170 (V): HA 3.751 3.751 4.100 -0.349 RESID 170 (V): C 175.997 175.997 174.933 1.064 RESID 170 (V): CA 60.770 60.770 59.881 0.889 RESID 170 (V): CB 34.216 34.216 33.478 0.738 RESID 170 (V): H 8.268 8.268 8.634 -0.366 RESID 171 (N): N 126.811 126.811 127.932 -1.121 RESID 171 (N): HA 4.065 4.065 4.372 -0.307 RESID 171 (N): C 174.266 174.266 174.980 -0.714 RESID 171 (N): CA 53.184 53.184 53.317 -0.133 RESID 171 (N): CB 37.436 37.436 37.933 -0.497 RESID 171 (N): H 9.437 9.437 9.140 0.297 RESID 172 (G): N 100.629 100.629 101.337 -0.708 RESID 172 (G): C 173.335 173.335 173.760 -0.425 RESID 172 (G): CA 45.154 45.154 45.066 0.088 RESID 172 (G): H 8.194 8.194 8.321 -0.127 RESID 173 (H): N 119.555 119.555 120.513 -0.958 RESID 173 (H): HA 4.860 4.860 4.635 0.225 RESID 173 (H): CA 53.723 53.723 54.357 -0.634 RESID 173 (H): CB 31.589 31.589 30.476 1.113 RESID 173 (H): H 7.657 7.657 7.639 0.018 RESID 174 (N): N 122.936 122.936 125.261 -2.325 RESID 174 (N): HA 4.794 4.794 5.284 -0.490 RESID 174 (N): C 174.918 174.918 174.954 -0.036 RESID 174 (N): CA 53.748 53.748 52.668 1.080 RESID 174 (N): CB 38.185 38.185 39.066 -0.881 RESID 174 (N): H 8.828 8.828 8.740 0.088 RESID 175 (C): N 126.425 126.425 124.071 2.354 RESID 175 (C): HA 4.872 4.872 4.977 -0.105 RESID 175 (C): C 173.853 173.853 173.373 0.480 RESID 175 (C): CA 59.380 59.380 55.794 3.586 RESID 175 (C): CB 29.966 29.966 31.456 -1.490 RESID 175 (C): H 9.078 9.078 9.139 -0.061 RESID 176 (E): N 124.488 124.488 121.341 3.147 RESID 176 (E): HA 4.661 4.661 4.846 -0.185 RESID 176 (E): C 175.343 175.343 175.221 0.122 RESID 176 (E): CA 55.296 55.296 55.656 -0.360 RESID 176 (E): CB 31.550 31.550 31.300 0.250 RESID 176 (E): H 8.161 8.161 9.063 -0.902 RESID 177 (V): N 122.521 122.521 125.862 -3.341 RESID 177 (V): HA 5.628 5.628 5.442 0.186 RESID 177 (V): C 175.720 175.720 174.371 1.349 RESID 177 (V): CA 59.713 59.713 60.795 -1.083 RESID 177 (V): CB 34.523 34.523 34.898 -0.375 RESID 177 (V): H 8.684 8.684 8.942 -0.258 RESID 178 (R): N 119.915 119.915 124.446 -4.531 RESID 178 (R): HA 4.746 4.746 4.741 0.005 RESID 178 (R): C 175.689 175.689 174.547 1.142 RESID 178 (R): CA 54.212 54.212 53.898 0.314 RESID 178 (R): CB 34.184 34.184 33.477 0.707 RESID 178 (R): H 8.701 8.701 8.848 -0.147 RESID 179 (K): N 121.001 121.001 121.582 -0.581 RESID 179 (K): HA 4.098 4.098 4.308 -0.210 RESID 179 (K): C 176.026 176.026 175.904 0.122 RESID 179 (K): CA 59.027 59.027 56.939 2.088 RESID 179 (K): CB 33.377 33.377 31.792 1.585 RESID 179 (K): H 8.990 8.990 8.519 0.471 RESID 180 (A): N 126.810 126.810 128.047 -1.237 RESID 180 (A): HA 4.565 4.565 4.772 -0.207 RESID 180 (A): C 175.318 175.318 175.870 -0.552 RESID 180 (A): CA 51.432 51.432 50.717 0.715 RESID 180 (A): CB 19.201 19.201 21.332 -2.131 RESID 180 (A): H 8.378 8.378 8.689 -0.311 RESID 181 (L): N 122.300 122.300 124.728 -2.428 RESID 181 (L): HA 4.401 4.401 4.413 -0.012 RESID 181 (L): CA 54.737 54.737 54.172 0.565 RESID 181 (L): CB 43.199 43.199 42.463 0.736 RESID 181 (L): H 8.001 8.001 8.481 -0.480 RESID 182 (S): HA 4.406 4.406 4.520 -0.114 RESID 182 (S): CA 58.100 58.100 57.811 0.289 RESID 182 (S): CB 64.440 64.440 64.785 -0.345 RESID 183 (K): HA 4.101 4.101 3.959 0.142 RESID 183 (K): C 177.343 177.343 178.349 -1.006 RESID 183 (K): CA 57.744 57.744 59.107 -1.363 RESID 183 (K): CB 32.586 32.586 32.152 0.434 RESID 184 (Q): N 120.056 120.056 118.349 1.707 RESID 184 (Q): HA 4.167 4.167 3.991 0.176 RESID 184 (Q): C 176.718 176.718 177.810 -1.092 RESID 184 (Q): CA 56.981 56.981 59.356 -2.375 RESID 184 (Q): CB 28.990 28.990 28.616 0.374 RESID 184 (Q): H 8.320 8.320 7.779 0.541 RESID 185 (E): N 121.610 121.610 118.779 2.831 RESID 185 (E): HA 4.132 4.132 4.159 -0.027 RESID 185 (E): C 177.117 177.117 178.510 -1.393 RESID 185 (E): CA 57.234 57.234 58.420 -1.186 RESID 185 (E): CB 30.235 30.235 29.519 0.716 RESID 185 (E): H 8.143 8.143 7.755 0.389 RESID 186 (M): N 120.092 120.092 118.009 2.083 RESID 186 (M): HA 4.289 4.289 4.256 0.033 RESID 186 (M): C 176.438 176.438 178.129 -1.691 RESID 186 (M): CA 56.069 56.069 58.189 -2.120 RESID 186 (M): CB 32.847 32.847 32.988 -0.141 RESID 186 (M): H 8.195 8.195 8.448 -0.253 RESID 187 (A): N 124.104 124.104 119.746 4.358 RESID 187 (A): HA 4.297 4.297 4.331 -0.034 RESID 187 (A): C 178.107 178.107 177.090 1.017 RESID 187 (A): CA 52.912 52.912 52.055 0.857 RESID 187 (A): CB 19.060 19.060 19.038 0.022 RESID 187 (A): H 8.060 8.060 7.814 0.246 RESID 188 (S): N 114.374 114.374 111.917 2.457 RESID 188 (S): HA 4.357 4.357 4.158 0.199 RESID 188 (S): C 174.757 174.757 173.780 0.977 RESID 188 (S): CA 58.598 58.598 58.924 -0.326 RESID 188 (S): CB 63.734 63.734 60.440 3.294 RESID 188 (S): H 8.173 8.173 7.841 0.332 RESID 189 (A): N 125.637 125.637 123.081 2.556 RESID 189 (A): HA 4.246 4.246 4.620 -0.374 RESID 189 (A): CA 53.015 53.015 50.903 2.112 RESID 189 (A): CB 19.069 19.069 21.851 -2.782 RESID 189 (A): H 8.207 8.207 7.868 0.339 N HA C CA CB H RESID 6 (S): 0.079 -0.479 ----- -0.130 -0.523 0.046 RESID 7 (P): ----- -0.225 0.937 0.724 -0.980 ----- RESID 8 (K): 2.271 -0.222 1.208 0.243 0.585 -0.011 RESID 9 (E): -0.262 -0.197 ----- 1.015 0.030 0.426 RESID 10 (P): ----- -0.066 -0.482 1.148 -0.136 ----- RESID 11 (E): 2.324 -0.219 0.056 -0.012 0.694 -0.291 RESID 12 (Q): -2.210 -0.200 0.285 0.880 -0.051 0.319 RESID 13 (L): -2.392 -0.113 0.204 -0.305 -0.058 -0.407 RESID 14 (R): 3.172 -0.140 -2.850 0.368 -1.650 -0.026 RESID 15 (K): -2.476 -0.055 ----- 0.060 0.452 -1.369 RESID 16 (L): 1.617 -0.084 0.863 0.090 -0.880 0.617 RESID 17 (F): -1.188 -0.599 0.110 1.227 -0.188 -0.262 RESID 18 (I): -1.608 -0.241 -1.184 1.031 0.325 -0.195 RESID 19 (G): 0.210 ----- 0.610 0.485 ----- -0.841 RESID 20 (G): -3.027 ----- 1.048 1.402 ----- 0.427 RESID 21 (L): -4.413 -0.230 2.393 -0.379 0.262 -0.594 RESID 22 (S): 0.318 -0.351 2.381 -0.244 -2.216 1.038 RESID 23 (F): 7.366 -0.277 -0.159 0.720 -2.016 0.090 RESID 24 (E): 0.216 -0.226 1.519 1.270 -1.101 0.565 RESID 25 (T): 0.279 -0.524 -0.529 1.192 -0.557 -0.090 RESID 26 (T): 1.946 -0.055 -0.278 -0.427 1.717 0.256 RESID 27 (D): -1.056 -0.418 0.756 1.123 -0.685 -0.057 RESID 28 (E): -2.355 -0.095 0.434 1.162 0.080 -0.360 RESID 29 (S): 3.633 -0.014 1.626 0.282 ----- 0.767 RESID 30 (L): 3.491 -0.061 0.498 0.279 0.751 0.378 RESID 31 (R): 2.393 -0.003 -0.615 -0.485 0.628 -0.356 RESID 32 (S): -0.301 -0.232 -0.090 0.022 -0.026 0.168 RESID 33 (H): -5.435 -0.000 -0.255 0.649 0.862 -0.418 RESID 34 (F): -5.049 -0.269 0.807 2.633 -0.738 0.062 RESID 35 (E): 4.563 0.504 -1.458 -0.681 -0.439 0.443 RESID 36 (Q): -0.765 -0.307 -0.742 0.492 -0.677 -0.516 RESID 37 (W): -2.939 -0.362 -3.149 3.017 -2.411 -0.791 RESID 38 (G): 0.230 ----- -0.867 -0.036 ----- -0.694 RESID 39 (T): -2.863 -0.042 -0.458 -1.344 0.531 0.028 RESID 40 (L): -1.162 0.438 0.596 -1.511 -0.924 0.073 RESID 41 (T): 3.809 -0.275 0.593 0.529 -2.781 -0.077 RESID 42 (D): -2.215 -0.244 1.030 0.232 0.412 -0.314 RESID 43 (C): 1.935 -0.299 -0.427 1.402 -3.821 -0.181 RESID 44 (V): 0.370 0.028 -0.152 -0.889 0.600 -0.027 RESID 45 (V): -2.763 -0.402 1.919 0.291 0.167 -0.268 RESID 46 (M): -2.111 0.009 0.660 0.715 0.591 0.221 RESID 47 (R): -2.595 0.247 ----- -0.301 1.680 0.447 RESID 48 (D): 3.397 -0.185 0.156 0.702 1.044 0.117 RESID 49 (P): ----- -0.039 0.696 0.337 0.375 ----- RESID 50 (N): -1.573 0.073 0.063 0.230 -0.083 0.344 RESID 51 (T): -4.844 -0.242 2.284 -0.347 0.616 -0.248 RESID 52 (K): -2.072 -0.095 0.441 1.062 -0.370 0.037 RESID 53 (R): 3.775 -0.219 1.006 3.312 -1.332 0.483 RESID 54 (S): 1.291 0.024 0.338 -0.162 0.235 1.008 RESID 55 (R): -4.223 0.112 1.081 -0.017 1.029 0.449 RESID 56 (G): 0.548 ----- -1.434 0.446 ----- 1.263 RESID 57 (F): -2.619 -0.245 -0.303 0.021 0.764 -0.087 RESID 58 (G): 0.475 ----- -1.216 0.799 ----- 0.088 RESID 59 (F): -0.529 -0.005 0.535 0.272 0.027 0.531 RESID 60 (V): -1.265 -0.172 -2.030 -1.015 1.012 -0.316 RESID 61 (T): -3.295 0.267 -0.023 -0.880 0.922 -0.655 RESID 62 (Y): -1.177 0.562 0.271 -0.651 2.097 -0.890 RESID 63 (A): -1.111 -0.256 1.020 1.233 -0.356 -0.055 RESID 64 (T): -5.415 0.271 0.101 -1.715 0.581 0.543 RESID 65 (V): -2.571 -0.113 0.366 0.534 -0.807 0.439 RESID 66 (E): 2.093 0.144 1.373 0.263 0.192 -0.149 RESID 67 (E): 2.850 -0.173 -1.505 0.579 0.576 -0.061 RESID 68 (V): -1.396 0.020 0.844 -0.001 -0.390 -0.273 RESID 69 (D): -0.994 -0.042 0.516 -0.454 -1.024 0.225 RESID 70 (A): 1.908 0.028 1.090 0.049 -0.200 -0.148 RESID 71 (A): 1.475 -0.849 2.471 0.640 -0.416 0.911 RESID 72 (M): 0.120 0.302 0.850 -2.277 -1.316 0.639 RESID 73 (N): 1.740 0.096 -2.353 -1.674 -0.054 -0.142 RESID 74 (A): 0.467 0.168 -1.940 -1.046 0.121 -0.566 RESID 75 (R): -3.030 -0.494 ----- 0.018 0.411 -0.457 RESID 76 (P): ----- -0.123 -0.124 -0.803 1.196 ----- RESID 77 (H): 5.285 -0.357 -0.485 0.914 -1.190 1.192 RESID 78 (K): 2.731 -0.284 -0.011 -0.739 -1.396 -0.094 RESID 79 (V): -1.254 -0.120 0.985 -0.417 -0.499 0.316 RESID 80 (D): 2.210 -0.133 -0.451 0.698 -0.224 0.232 RESID 81 (G): -2.707 ----- -0.022 0.124 ----- -0.097 RESID 82 (R): 0.982 0.005 0.290 -1.544 -1.119 0.153 RESID 83 (V): -1.002 -0.025 1.877 1.750 -2.146 0.092 RESID 84 (V): -3.256 -0.326 0.554 0.347 -1.565 -0.399 RESID 85 (E): -2.939 0.086 ----- 0.603 0.289 -0.496 RESID 86 (P): ----- 0.654 -0.171 -1.244 0.460 ----- RESID 87 (K): 0.404 -0.415 -0.183 1.234 -0.141 0.578 RESID 88 (R): 2.048 -0.163 0.843 1.235 -1.127 0.089 RESID 89 (A): -4.715 -0.294 0.724 1.429 0.107 0.165 RESID 90 (V): -7.437 0.322 -0.691 -1.509 2.073 -0.048 RESID 91 (S): -2.439 -0.047 ----- 0.569 -0.702 -0.544 RESID 92 (R): ----- 0.187 -1.141 -2.694 0.800 -0.407 RESID 93 (E): 4.400 -0.040 -1.393 -1.706 0.559 -0.305 RESID 94 (D): 3.725 0.030 -0.539 -1.124 1.279 -0.315 RESID 95 (S): 2.595 -0.010 -0.085 0.183 0.676 0.178 RESID 96 (Q): -0.338 0.216 -0.417 -2.279 0.122 0.839 RESID 97 (R): 2.738 -0.174 ----- 1.839 1.157 -0.107 RESID 98 (P): ----- -0.050 -0.101 0.367 -0.036 ----- RESID 99 (G): 0.085 ----- 0.396 0.311 ----- -0.063 RESID 100 (A): 1.528 0.198 ----- -0.722 -0.464 0.327 RESID 101 (H): ----- 0.138 0.406 0.694 1.276 ----- RESID 102 (L): 3.763 -0.134 0.390 0.376 -0.838 0.369 RESID 103 (T): -2.723 0.276 0.313 -2.135 1.449 -0.547 RESID 104 (V): -4.534 0.048 0.032 0.678 1.680 0.320 RESID 105 (K): -3.597 -0.006 -2.353 0.408 0.251 -0.076 RESID 106 (K): 2.448 0.251 -0.131 -0.183 1.178 -0.523 RESID 107 (I): -2.647 -0.084 0.310 -0.093 -0.600 0.288 RESID 108 (F): -0.802 0.028 0.087 0.560 -0.213 0.102 RESID 109 (V): -0.557 -0.356 -0.239 0.193 0.277 0.039 RESID 110 (G): -0.020 ----- 0.737 0.793 ----- 0.442 RESID 111 (G): -4.350 ----- ----- 1.454 ----- -0.003 RESID 116 (T): ----- -0.301 -0.187 1.310 ----- ----- RESID 117 (E): 5.438 -0.097 0.815 -0.707 0.946 2.188 RESID 118 (E): 0.141 -0.353 0.976 1.088 -0.387 0.393 RESID 119 (H): -1.522 -0.043 -1.539 -0.691 -0.680 -0.288 RESID 120 (H): 0.301 0.054 2.413 0.175 2.306 -1.082 RESID 121 (L): 1.379 -0.211 -0.443 0.274 1.505 -0.522 RESID 122 (R): 0.261 -0.286 -0.939 0.485 0.480 -0.185 RESID 123 (D): -1.518 -0.122 -0.339 -0.189 -0.296 0.575 RESID 124 (Y): -4.765 0.128 -0.140 0.266 1.011 -0.268 RESID 125 (F): -3.683 0.113 -0.211 2.314 0.110 -0.101 RESID 126 (E): 1.344 0.393 0.572 -0.067 -0.549 0.574 RESID 127 (Q): -0.085 0.054 -0.782 0.061 0.217 -0.497 RESID 128 (Y): 0.436 -0.084 0.198 -0.162 -0.301 0.014 RESID 129 (G): 4.626 ----- -1.634 -0.474 ----- -0.117 RESID 130 (K): -4.201 -0.367 1.103 0.545 -0.088 -0.484 RESID 131 (I): 0.083 -0.160 -0.312 0.847 1.741 -0.385 RESID 132 (E): 0.129 0.083 0.344 -0.647 0.840 0.478 RESID 133 (V): -1.333 0.136 -0.829 0.102 0.131 -0.166 RESID 134 (I): 2.448 0.130 -1.078 0.542 0.730 0.085 RESID 135 (E): -0.823 0.020 -0.009 -0.643 2.494 0.213 RESID 136 (I): 1.129 -0.516 0.530 1.694 -0.409 0.477 RESID 137 (M): -1.377 -0.077 1.102 2.326 -1.757 -0.544 RESID 138 (T): -0.416 0.251 -0.607 -1.068 1.958 0.337 RESID 139 (D): 1.209 0.137 ----- -0.311 -0.187 0.295 RESID 140 (R): ----- -0.085 0.349 ----- -0.357 ----- RESID 141 (G): 2.343 ----- -1.048 1.171 ----- 0.463 RESID 142 (S): -2.451 0.187 0.244 -0.461 1.238 -0.545 RESID 143 (G): 1.314 ----- 0.338 0.152 ----- 0.091 RESID 144 (K): 0.631 -0.289 0.545 2.462 0.293 0.510 RESID 145 (K): 1.573 -0.212 2.130 2.494 1.792 0.039 RESID 146 (R): -0.527 -0.060 ----- 1.200 -1.876 0.156 RESID 147 (G): 2.373 ----- 0.745 -0.088 ----- -0.080 RESID 148 (F): -2.644 -0.116 -0.298 -0.166 1.147 0.292 RESID 149 (A): -0.124 0.224 -0.377 -0.575 2.406 -0.031 RESID 150 (F): -1.805 0.436 1.820 -0.777 -0.949 -0.429 RESID 151 (V): 0.564 -0.016 -0.943 0.390 -0.111 -0.215 RESID 152 (T): -1.409 0.355 0.477 -1.154 0.502 0.146 RESID 153 (F): 0.701 0.116 -0.982 0.066 -0.179 0.178 RESID 154 (D): -2.186 -0.197 0.161 -0.701 0.350 -0.617 RESID 155 (D): 1.938 0.046 0.188 0.114 0.196 0.480 RESID 156 (H): 3.043 -0.277 0.629 0.804 -0.658 -0.188 RESID 157 (D): 3.307 0.165 0.723 -0.189 0.994 0.670 RESID 158 (S): -1.470 -0.296 -1.176 1.436 0.650 -0.149 RESID 159 (V): -4.415 -0.516 -0.064 0.353 0.221 -0.420 RESID 160 (D): -0.456 -0.125 -0.357 0.242 -0.665 -0.420 RESID 161 (K): -2.224 -0.094 -0.052 -0.232 0.745 0.131 RESID 162 (I): 1.937 -0.303 1.245 0.741 0.526 0.109 RESID 163 (V): -6.873 0.103 0.110 -0.406 -0.292 -0.084 RESID 164 (I): 0.367 0.186 -0.221 -0.490 0.113 -0.396 RESID 165 (Q): 3.125 0.029 -0.272 0.397 1.468 -0.363 RESID 166 (K): -0.949 -0.072 -0.079 0.752 0.089 -0.624 RESID 167 (Y): -0.371 0.057 -0.076 -0.408 -1.120 0.106 RESID 168 (H): 0.180 -0.530 -0.027 0.128 1.035 -0.455 RESID 169 (T): 2.152 -0.205 -0.486 -0.212 -0.293 0.015 RESID 170 (V): -1.951 -0.349 1.064 0.889 0.738 -0.366 RESID 171 (N): -1.121 -0.307 -0.714 -0.133 -0.497 0.297 RESID 172 (G): -0.708 ----- -0.425 0.088 ----- -0.127 RESID 173 (H): -0.958 0.225 ----- -0.634 1.113 0.018 RESID 174 (N): -2.325 -0.490 -0.036 1.080 -0.881 0.088 RESID 175 (C): 2.354 -0.105 0.480 3.586 -1.490 -0.061 RESID 176 (E): 3.147 -0.185 0.122 -0.360 0.250 -0.902 RESID 177 (V): -3.341 0.186 1.349 -1.083 -0.375 -0.258 RESID 178 (R): -4.531 0.005 1.142 0.314 0.707 -0.147 RESID 179 (K): -0.581 -0.210 0.122 2.088 1.585 0.471 RESID 180 (A): -1.237 -0.207 -0.552 0.715 -2.131 -0.311 RESID 181 (L): -2.428 -0.012 ----- 0.565 0.736 -0.480 RESID 182 (S): ----- -0.114 ----- 0.289 -0.345 ----- RESID 183 (K): ----- 0.142 -1.006 -1.363 0.434 ----- RESID 184 (Q): 1.707 0.176 -1.092 -2.375 0.374 0.541 RESID 185 (E): 2.831 -0.027 -1.393 -1.186 0.716 0.389 RESID 186 (M): 2.083 0.033 -1.691 -2.120 -0.141 -0.253 RESID 187 (A): 4.358 -0.034 1.017 0.857 0.022 0.246 RESID 188 (S): 2.457 0.199 0.977 -0.326 3.294 0.332 RESID 189 (A): 2.556 -0.374 ----- 2.112 -2.782 0.339 DATA CS_STAT_INFO N RMS: 2.634 ppm Count: 169 Average Difference: 0.228 +/- 2.632 ppm DATA CS_STAT_INFO HA RMS: 0.271 ppm Count: 195 Average Difference: 0.059 +/- 0.265 ppm DATA CS_STAT_INFO C RMS: 0.993 ppm Count: 165 Average Difference: -0.082 +/- 0.993 ppm DATA CS_STAT_INFO CA RMS: 1.066 ppm Count: 180 Average Difference: -0.196 +/- 1.051 ppm DATA CS_STAT_INFO CB RMS: 1.085 ppm Count: 165 Average Difference: -0.064 +/- 1.086 ppm DATA CS_STAT_INFO HN RMS: 0.461 ppm Count: 170 Average Difference: -0.012 +/- 0.463 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 5 (E): N 122.509 122.509 125.815 -3.306 RESID 5 (E): HA 4.345 4.345 4.280 0.065 RESID 5 (E): C 176.240 176.240 176.614 -0.374 RESID 5 (E): CA 56.190 56.190 56.565 -0.375 RESID 5 (E): CB 30.611 30.611 28.693 1.918 RESID 5 (E): H 8.321 8.321 8.789 -0.468 RESID 6 (S): N 118.728 118.728 120.613 -1.885 RESID 6 (S): HA 4.342 4.342 4.511 -0.169 RESID 6 (S): CA 56.305 56.305 59.494 -3.189 RESID 6 (S): CB 63.241 63.241 61.864 1.377 RESID 6 (S): H 8.349 8.349 8.253 0.096 RESID 7 (P): HA 4.427 4.427 4.419 0.008 RESID 7 (P): C 177.027 177.027 175.675 1.352 RESID 7 (P): CA 63.271 63.271 63.298 -0.027 RESID 7 (P): CB 32.111 32.111 32.441 -0.330 RESID 8 (K): N 121.819 121.819 119.087 2.732 RESID 8 (K): HA 4.290 4.290 4.479 -0.189 RESID 8 (K): C 177.015 177.015 176.403 0.612 RESID 8 (K): CA 56.455 56.455 54.946 1.509 RESID 8 (K): CB 33.341 33.341 32.282 1.059 RESID 8 (K): H 8.445 8.445 8.390 0.055 RESID 9 (E): N 121.243 121.243 121.661 -0.418 RESID 9 (E): HA 4.606 4.606 4.581 0.025 RESID 9 (E): CA 54.480 54.480 54.137 0.343 RESID 9 (E): CB 29.572 29.572 29.503 0.069 RESID 9 (E): H 8.313 8.313 7.931 0.382 RESID 10 (P): HA 4.335 4.335 4.398 -0.063 RESID 10 (P): C 177.491 177.491 177.556 -0.065 RESID 10 (P): CA 63.587 63.587 62.277 1.310 RESID 10 (P): CB 32.374 32.374 32.869 -0.495 RESID 11 (E): N 123.071 123.071 121.403 1.668 RESID 11 (E): HA 3.686 3.686 3.919 -0.233 RESID 11 (E): C 177.984 177.984 177.886 0.098 RESID 11 (E): CA 59.651 59.651 60.013 -0.362 RESID 11 (E): CB 29.819 29.819 28.522 1.297 RESID 11 (E): H 8.692 8.692 8.877 -0.185 RESID 12 (Q): N 116.079 116.079 114.921 1.158 RESID 12 (Q): HA 3.979 3.979 4.183 -0.204 RESID 12 (Q): C 177.579 177.579 177.449 0.130 RESID 12 (Q): CA 58.526 58.526 58.234 0.292 RESID 12 (Q): CB 28.112 28.112 28.227 -0.115 RESID 12 (Q): H 8.647 8.647 8.368 0.279 RESID 13 (L): N 116.530 116.530 118.587 -2.057 RESID 13 (L): HA 4.264 4.264 4.401 -0.137 RESID 13 (L): C 177.080 177.080 177.137 -0.057 RESID 13 (L): CA 55.945 55.945 55.839 0.106 RESID 13 (L): CB 42.317 42.317 42.181 0.137 RESID 13 (L): H 7.471 7.471 7.681 -0.210 RESID 14 (R): N 116.981 116.981 114.194 2.787 RESID 14 (R): HA 4.417 4.417 4.539 -0.122 RESID 14 (R): C 172.996 172.996 175.510 -2.514 RESID 14 (R): CA 56.067 56.067 55.655 0.412 RESID 14 (R): CB 29.944 29.944 31.254 -1.310 RESID 14 (R): H 7.576 7.576 7.605 -0.029 RESID 15 (K): N 119.990 119.990 122.369 -2.379 RESID 15 (K): HA 5.198 5.198 5.137 0.061 RESID 15 (K): CA 55.301 55.301 55.325 -0.024 RESID 15 (K): CB 35.888 35.888 35.301 0.587 RESID 15 (K): H 6.946 6.946 7.708 -0.762 RESID 16 (L): N 126.081 126.081 123.374 2.707 RESID 16 (L): HA 5.016 5.016 5.114 -0.098 RESID 16 (L): C 176.309 176.309 175.685 0.624 RESID 16 (L): CA 53.334 53.334 53.044 0.290 RESID 16 (L): CB 45.062 45.062 45.284 -0.222 RESID 16 (L): H 9.605 9.605 9.006 0.599 RESID 17 (F): N 123.569 123.569 124.985 -1.416 RESID 17 (F): HA 4.585 4.585 5.141 -0.556 RESID 17 (F): C 174.362 174.362 174.076 0.286 RESID 17 (F): CA 57.153 57.153 56.007 1.146 RESID 17 (F): CB 40.603 40.603 41.008 -0.404 RESID 17 (F): H 9.023 9.023 9.221 -0.198 RESID 18 (I): N 126.932 126.932 128.192 -1.260 RESID 18 (I): HA 4.029 4.029 4.311 -0.282 RESID 18 (I): C 173.832 173.832 174.925 -1.093 RESID 18 (I): CA 59.156 59.156 57.916 1.240 RESID 18 (I): CB 36.909 36.909 36.723 0.186 RESID 18 (I): H 8.486 8.486 8.636 -0.150 RESID 19 (G): N 112.953 112.953 112.612 0.341 RESID 19 (G): C 174.426 174.426 173.783 0.643 RESID 19 (G): CA 43.611 43.611 43.124 0.487 RESID 19 (G): H 7.948 7.948 8.745 -0.797 RESID 20 (G): N 107.584 107.584 110.788 -3.204 RESID 20 (G): C 175.563 175.563 174.493 1.070 RESID 20 (G): CA 46.530 46.530 45.151 1.379 RESID 20 (G): H 8.542 8.542 8.123 0.419 RESID 21 (L): N 115.232 115.232 120.518 -5.286 RESID 21 (L): HA 4.025 4.025 4.247 -0.222 RESID 21 (L): C 179.121 179.121 177.328 1.793 RESID 21 (L): CA 54.192 54.192 54.490 -0.298 RESID 21 (L): CB 42.892 42.892 42.581 0.311 RESID 21 (L): H 7.472 7.472 8.010 -0.538 RESID 22 (S): N 114.737 114.737 115.143 -0.406 RESID 22 (S): HA 4.125 4.125 4.544 -0.419 RESID 22 (S): C 177.842 177.842 175.535 2.307 RESID 22 (S): CA 57.635 57.635 57.503 0.132 RESID 22 (S): CB 63.106 63.106 64.774 -1.668 RESID 22 (S): H 9.136 9.136 8.257 0.879 RESID 23 (F): N 128.194 128.194 120.290 7.904 RESID 23 (F): HA 4.307 4.307 4.662 -0.355 RESID 23 (F): C 175.626 175.626 175.465 0.161 RESID 23 (F): CA 60.205 60.205 58.724 1.481 RESID 23 (F): CB 37.570 37.570 39.563 -1.993 RESID 23 (F): H 9.034 9.034 8.913 0.121 RESID 24 (E): N 116.093 116.093 117.137 -1.044 RESID 24 (E): HA 4.255 4.255 4.475 -0.220 RESID 24 (E): C 177.429 177.429 175.188 2.241 RESID 24 (E): CA 56.522 56.522 54.971 1.551 RESID 24 (E): CB 29.980 29.980 30.319 -0.339 RESID 24 (E): H 8.295 8.295 7.636 0.659 RESID 25 (T): N 118.836 118.836 119.417 -0.581 RESID 25 (T): HA 4.091 4.091 4.270 -0.179 RESID 25 (T): C 174.238 174.238 174.143 0.095 RESID 25 (T): CA 64.862 64.862 62.998 1.864 RESID 25 (T): CB 68.584 68.584 68.944 -0.360 RESID 25 (T): H 7.280 7.280 7.509 -0.229 RESID 26 (T): N 119.434 119.434 118.088 1.346 RESID 26 (T): HA 4.484 4.484 4.536 -0.052 RESID 26 (T): C 174.563 174.563 175.085 -0.522 RESID 26 (T): CA 59.361 59.361 59.327 0.034 RESID 26 (T): CB 72.727 72.727 71.422 1.305 RESID 26 (T): H 8.447 8.447 8.143 0.304 RESID 27 (D): N 120.342 120.342 122.862 -2.520 RESID 27 (D): HA 3.920 3.920 4.206 -0.286 RESID 27 (D): C 178.347 178.347 177.983 0.364 RESID 27 (D): CA 58.148 58.148 58.246 -0.098 RESID 27 (D): CB 39.954 39.954 40.843 -0.889 RESID 27 (D): H 8.794 8.794 8.916 -0.122 RESID 28 (E): N 116.494 116.494 116.809 -0.315 RESID 28 (E): HA 3.993 3.993 4.029 -0.036 RESID 28 (E): C 178.987 178.987 178.850 0.137 RESID 28 (E): CA 60.281 60.281 59.255 1.026 RESID 28 (E): CB 29.193 29.193 29.155 0.038 RESID 28 (E): H 8.444 8.444 8.838 -0.394 RESID 29 (S): N 120.532 120.532 116.628 3.904 RESID 29 (S): HA 4.333 4.333 4.343 -0.010 RESID 29 (S): C 178.125 178.125 176.552 1.573 RESID 29 (S): CA 61.720 61.720 61.267 0.453 RESID 29 (S): H 8.384 8.384 7.648 0.736 RESID 30 (L): N 126.754 126.754 124.535 2.219 RESID 30 (L): HA 4.080 4.080 4.166 -0.086 RESID 30 (L): C 178.341 178.341 177.738 0.603 RESID 30 (L): CA 58.073 58.073 57.961 0.112 RESID 30 (L): CB 42.524 42.524 41.775 0.749 RESID 30 (L): H 8.487 8.487 8.228 0.259 RESID 31 (R): N 121.192 121.192 119.315 1.877 RESID 31 (R): HA 3.863 3.863 3.863 0.000 RESID 31 (R): C 177.765 177.765 178.333 -0.568 RESID 31 (R): CA 59.706 59.706 60.227 -0.521 RESID 31 (R): CB 30.648 30.648 30.030 0.618 RESID 31 (R): H 7.980 7.980 8.585 -0.605 RESID 32 (S): N 112.868 112.868 113.587 -0.719 RESID 32 (S): HA 4.104 4.104 4.212 -0.108 RESID 32 (S): C 176.416 176.416 176.100 0.316 RESID 32 (S): CA 61.437 61.437 61.583 -0.146 RESID 32 (S): CB 62.933 62.933 62.961 -0.028 RESID 32 (S): H 8.295 8.295 7.996 0.299 RESID 33 (H): N 115.910 115.910 120.109 -4.199 RESID 33 (H): HA 4.346 4.346 4.411 -0.065 RESID 33 (H): C 177.510 177.510 178.395 -0.885 RESID 33 (H): CA 60.373 60.373 59.856 0.517 RESID 33 (H): CB 30.776 30.776 30.431 0.344 RESID 33 (H): H 7.406 7.406 7.573 -0.167 RESID 34 (F): N 113.562 113.562 119.465 -5.903 RESID 34 (F): HA 4.526 4.526 4.887 -0.361 RESID 34 (F): C 179.061 179.061 178.384 0.677 RESID 34 (F): CA 64.104 64.104 61.931 2.173 RESID 34 (F): CB 38.379 38.379 39.072 -0.693 RESID 34 (F): H 8.227 8.227 8.505 -0.278 RESID 35 (E): N 124.490 124.490 120.403 4.087 RESID 35 (E): HA 4.962 4.962 4.352 0.610 RESID 35 (E): C 176.476 176.476 177.647 -1.171 RESID 35 (E): CA 57.950 57.950 58.643 -0.693 RESID 35 (E): CB 28.690 28.690 29.284 -0.594 RESID 35 (E): H 9.219 9.219 8.659 0.560 RESID 36 (Q): N 116.596 116.596 117.168 -0.572 RESID 36 (Q): HA 3.706 3.706 3.957 -0.251 RESID 36 (Q): C 176.486 176.486 177.555 -1.069 RESID 36 (Q): CA 58.206 58.206 57.785 0.421 RESID 36 (Q): CB 27.731 27.731 28.197 -0.466 RESID 36 (Q): H 7.011 7.011 7.498 -0.487 RESID 37 (W): N 114.690 114.690 117.189 -2.499 RESID 37 (W): HA 4.481 4.481 4.846 -0.365 RESID 37 (W): C 173.662 173.662 176.460 -2.798 RESID 37 (W): CA 61.557 61.557 58.620 2.937 RESID 37 (W): CB 29.074 29.074 31.246 -2.172 RESID 37 (W): H 7.017 7.017 7.998 -0.981 RESID 38 (G): N 105.060 105.060 104.330 0.730 RESID 38 (G): C 171.596 171.596 172.216 -0.620 RESID 38 (G): CA 45.545 45.545 45.371 0.174 RESID 38 (G): H 7.294 7.294 7.668 -0.374 RESID 39 (T): N 117.179 117.179 118.435 -1.256 RESID 39 (T): HA 4.231 4.231 4.212 0.019 RESID 39 (T): C 173.760 173.760 173.988 -0.228 RESID 39 (T): CA 62.904 62.904 64.370 -1.466 RESID 39 (T): CB 69.813 69.813 69.112 0.701 RESID 39 (T): H 8.770 8.770 8.495 0.275 RESID 40 (L): N 126.702 126.702 129.158 -2.456 RESID 40 (L): HA 4.943 4.943 4.582 0.361 RESID 40 (L): C 178.358 178.358 177.824 0.534 RESID 40 (L): CA 52.969 52.969 54.298 -1.329 RESID 40 (L): CB 41.893 41.893 41.754 0.139 RESID 40 (L): H 8.831 8.831 8.668 0.163 RESID 41 (T): N 117.175 117.175 115.409 1.766 RESID 41 (T): HA 4.197 4.197 4.242 -0.045 RESID 41 (T): C 175.050 175.050 174.927 0.123 RESID 41 (T): CA 62.668 62.668 63.113 -0.445 RESID 41 (T): CB 67.618 67.618 69.724 -2.106 RESID 41 (T): H 8.926 8.926 8.668 0.258 RESID 42 (D): N 118.764 118.764 120.471 -1.707 RESID 42 (D): HA 4.620 4.620 4.797 -0.177 RESID 42 (D): C 174.637 174.637 173.831 0.806 RESID 42 (D): CA 54.235 54.235 54.185 0.050 RESID 42 (D): CB 44.253 44.253 43.940 0.313 RESID 42 (D): H 7.513 7.513 7.782 -0.269 RESID 43 (C): N 123.632 123.632 122.382 1.250 RESID 43 (C): HA 4.842 4.842 5.356 -0.514 RESID 43 (C): C 171.885 171.885 172.404 -0.519 RESID 43 (C): CA 59.376 59.376 57.907 1.469 RESID 43 (C): CB 26.377 26.377 30.418 -4.041 RESID 43 (C): H 8.436 8.436 8.557 -0.121 RESID 44 (V): N 126.787 126.787 127.269 -0.482 RESID 44 (V): HA 4.576 4.576 5.053 -0.477 RESID 44 (V): C 173.371 173.371 173.621 -0.250 RESID 44 (V): CA 60.151 60.151 60.371 -0.220 RESID 44 (V): CB 36.424 36.424 35.150 1.274 RESID 44 (V): H 8.737 8.737 8.910 -0.173 RESID 45 (V): N 125.522 125.522 128.240 -2.718 RESID 45 (V): HA 3.711 3.711 4.029 -0.318 RESID 45 (V): C 176.674 176.674 174.834 1.840 RESID 45 (V): CA 62.509 62.509 61.382 1.127 RESID 45 (V): CB 33.175 33.175 33.360 -0.185 RESID 45 (V): H 8.269 8.269 8.241 0.028 RESID 46 (M): N 126.833 126.833 128.195 -1.362 RESID 46 (M): HA 4.441 4.441 4.380 0.061 RESID 46 (M): C 175.413 175.413 174.738 0.675 RESID 46 (M): CA 54.852 54.852 54.259 0.593 RESID 46 (M): CB 30.454 30.454 29.757 0.697 RESID 46 (M): H 8.445 8.445 8.308 0.137 RESID 47 (R): N 120.697 120.697 123.593 -2.896 RESID 47 (R): HA 4.838 4.838 4.768 0.070 RESID 47 (R): CA 54.308 54.308 54.578 -0.270 RESID 47 (R): CB 34.048 34.048 32.368 1.680 RESID 47 (R): H 8.308 8.308 7.920 0.388 RESID 48 (D): N 125.146 125.146 122.013 3.133 RESID 48 (D): HA 4.686 4.686 4.909 -0.223 RESID 48 (D): C 176.046 176.046 176.038 0.008 RESID 48 (D): CA 52.106 52.106 52.112 -0.006 RESID 48 (D): CB 42.878 42.878 42.249 0.628 RESID 48 (D): H 8.577 8.577 8.351 0.226 RESID 49 (P): HA 4.310 4.310 4.209 0.101 RESID 49 (P): C 177.166 177.166 178.043 -0.877 RESID 49 (P): CA 64.584 64.584 65.068 -0.484 RESID 49 (P): CB 32.136 32.136 32.114 0.023 RESID 50 (N): N 115.474 115.474 116.594 -1.120 RESID 50 (N): HA 4.723 4.723 4.709 0.014 RESID 50 (N): C 176.642 176.642 177.154 -0.512 RESID 50 (N): CA 55.444 55.444 56.004 -0.560 RESID 50 (N): CB 39.455 39.455 39.454 0.001 RESID 50 (N): H 8.560 8.560 9.039 -0.479 RESID 51 (T): N 108.788 108.788 110.824 -2.036 RESID 51 (T): HA 4.264 4.264 4.400 -0.136 RESID 51 (T): C 176.018 176.018 174.904 1.114 RESID 51 (T): CA 62.063 62.063 62.572 -0.509 RESID 51 (T): CB 70.768 70.768 69.813 0.955 RESID 51 (T): H 8.277 8.277 7.794 0.483 RESID 52 (K): N 114.615 114.615 115.741 -1.126 RESID 52 (K): HA 3.917 3.917 3.991 -0.074 RESID 52 (K): C 175.376 175.376 175.012 0.364 RESID 52 (K): CA 57.902 57.902 57.209 0.693 RESID 52 (K): CB 29.293 29.293 29.649 -0.356 RESID 52 (K): H 8.091 8.091 8.117 -0.026 RESID 53 (R): N 120.395 120.395 117.901 2.494 RESID 53 (R): HA 4.169 4.169 4.363 -0.194 RESID 53 (R): C 176.619 176.619 175.869 0.750 RESID 53 (R): CA 56.233 56.233 52.839 3.394 RESID 53 (R): CB 31.045 31.045 31.574 -0.529 RESID 53 (R): H 7.847 7.847 7.304 0.543 RESID 54 (S): N 116.987 116.987 117.248 -0.261 RESID 54 (S): HA 4.186 4.186 4.267 -0.081 RESID 54 (S): C 175.755 175.755 175.282 0.473 RESID 54 (S): CA 58.559 58.559 59.715 -1.156 RESID 54 (S): CB 63.922 63.922 63.186 0.736 RESID 54 (S): H 8.810 8.810 7.863 0.947 RESID 55 (R): N 123.427 123.427 125.644 -2.217 RESID 55 (R): HA 4.403 4.403 4.386 0.017 RESID 55 (R): C 177.962 177.962 176.874 1.088 RESID 55 (R): CA 56.096 56.096 56.275 -0.179 RESID 55 (R): CB 31.294 31.294 30.308 0.987 RESID 55 (R): H 8.976 8.976 8.864 0.112 RESID 56 (G): N 107.308 107.308 106.225 1.083 RESID 56 (G): C 171.856 171.856 173.707 -1.851 RESID 56 (G): CA 45.669 45.669 45.180 0.489 RESID 56 (G): H 9.375 9.375 8.549 0.826 RESID 57 (F): N 112.537 112.537 115.905 -3.368 RESID 57 (F): HA 5.201 5.201 5.481 -0.280 RESID 57 (F): C 172.646 172.646 173.032 -0.386 RESID 57 (F): CA 54.918 54.918 54.984 -0.066 RESID 57 (F): CB 41.743 41.743 41.068 0.675 RESID 57 (F): H 7.044 7.044 7.218 -0.174 RESID 58 (G): N 106.816 106.816 106.521 0.295 RESID 58 (G): C 169.931 169.931 171.056 -1.125 RESID 58 (G): CA 45.304 45.304 44.436 0.868 RESID 58 (G): H 8.345 8.345 8.206 0.139 RESID 59 (F): N 115.179 115.179 115.466 -0.287 RESID 59 (F): HA 5.645 5.645 5.568 0.077 RESID 59 (F): C 174.929 174.929 174.134 0.795 RESID 59 (F): CA 56.541 56.541 56.313 0.228 RESID 59 (F): CB 43.984 43.984 43.639 0.345 RESID 59 (F): H 8.903 8.903 8.514 0.389 RESID 60 (V): N 115.310 115.310 117.296 -1.986 RESID 60 (V): HA 4.540 4.540 4.756 -0.216 RESID 60 (V): C 173.246 173.246 175.044 -1.798 RESID 60 (V): CA 59.421 59.421 60.339 -0.918 RESID 60 (V): CB 34.678 34.678 33.299 1.379 RESID 60 (V): H 8.569 8.569 8.932 -0.363 RESID 61 (T): N 120.158 120.158 123.393 -3.235 RESID 61 (T): HA 5.068 5.068 4.890 0.178 RESID 61 (T): C 173.985 173.985 173.908 0.077 RESID 61 (T): CA 61.033 61.033 62.117 -1.084 RESID 61 (T): CB 70.114 70.114 69.728 0.386 RESID 61 (T): H 8.180 8.180 8.972 -0.792 RESID 62 (Y): N 125.280 125.280 127.000 -1.720 RESID 62 (Y): HA 5.357 5.357 4.760 0.597 RESID 62 (Y): C 176.696 176.696 176.325 0.371 RESID 62 (Y): CA 58.297 58.297 58.652 -0.355 RESID 62 (Y): CB 42.217 42.217 40.132 2.085 RESID 62 (Y): H 8.407 8.407 8.856 -0.449 RESID 63 (A): N 121.648 121.648 122.432 -0.784 RESID 63 (A): HA 4.052 4.052 4.186 -0.134 RESID 63 (A): C 178.252 178.252 176.960 1.292 RESID 63 (A): CA 55.269 55.269 54.581 0.688 RESID 63 (A): CB 19.068 19.068 19.594 -0.526 RESID 63 (A): H 8.749 8.749 8.886 -0.137 RESID 64 (T): N 105.238 105.238 110.269 -5.031 RESID 64 (T): HA 4.902 4.902 4.631 0.271 RESID 64 (T): C 174.667 174.667 174.290 0.377 RESID 64 (T): CA 59.184 59.184 61.120 -1.936 RESID 64 (T): CB 73.193 73.193 72.540 0.653 RESID 64 (T): H 7.992 7.992 7.468 0.524 RESID 65 (V): N 120.939 120.939 123.927 -2.988 RESID 65 (V): HA 3.670 3.670 3.715 -0.045 RESID 65 (V): C 177.446 177.446 176.837 0.609 RESID 65 (V): CA 65.535 65.535 66.115 -0.580 RESID 65 (V): CB 31.538 31.538 32.082 -0.544 RESID 65 (V): H 8.968 8.968 8.606 0.362 RESID 66 (E): N 120.818 120.818 119.724 1.094 RESID 66 (E): HA 4.045 4.045 3.872 0.173 RESID 66 (E): C 180.056 180.056 178.708 1.348 RESID 66 (E): CA 60.430 60.430 59.883 0.548 RESID 66 (E): CB 28.909 28.909 28.751 0.158 RESID 66 (E): H 8.686 8.686 8.859 -0.173 RESID 67 (E): N 120.729 120.729 118.149 2.580 RESID 67 (E): HA 3.853 3.853 4.008 -0.155 RESID 67 (E): C 177.040 177.040 178.425 -1.385 RESID 67 (E): CA 59.391 59.391 58.850 0.541 RESID 67 (E): CB 29.590 29.590 28.768 0.822 RESID 67 (E): H 7.487 7.487 8.329 -0.842 RESID 68 (V): N 118.408 118.408 119.665 -1.257 RESID 68 (V): HA 3.165 3.165 3.043 0.122 RESID 68 (V): C 178.293 178.293 177.549 0.744 RESID 68 (V): CA 66.391 66.391 66.971 -0.580 RESID 68 (V): CB 31.092 31.092 31.736 -0.644 RESID 68 (V): H 6.882 6.882 7.156 -0.274 RESID 69 (D): N 119.356 119.356 119.910 -0.554 RESID 69 (D): HA 4.128 4.128 4.224 -0.096 RESID 69 (D): C 178.765 178.765 178.109 0.656 RESID 69 (D): CA 57.394 57.394 57.740 -0.346 RESID 69 (D): CB 39.879 39.879 40.724 -0.845 RESID 69 (D): H 8.109 8.109 7.892 0.217 RESID 70 (A): N 123.031 123.031 120.944 2.087 RESID 70 (A): HA 4.070 4.070 4.049 0.021 RESID 70 (A): C 180.518 180.518 179.369 1.149 RESID 70 (A): CA 55.209 55.209 55.222 -0.014 RESID 70 (A): CB 18.104 18.104 18.293 -0.189 RESID 70 (A): H 7.736 7.736 7.966 -0.230 RESID 71 (A): N 121.446 121.446 120.111 1.335 RESID 71 (A): HA 3.034 3.034 3.650 -0.616 RESID 71 (A): C 182.248 182.248 179.780 2.468 RESID 71 (A): CA 55.251 55.251 54.453 0.798 RESID 71 (A): CB 17.976 17.976 18.319 -0.343 RESID 71 (A): H 8.101 8.101 7.221 0.880 RESID 72 (M): N 118.027 118.027 117.774 0.253 RESID 72 (M): HA 4.430 4.430 4.125 0.305 RESID 72 (M): C 179.409 179.409 178.373 1.036 RESID 72 (M): CA 56.379 56.379 58.497 -2.118 RESID 72 (M): CB 30.498 30.498 31.995 -1.497 RESID 72 (M): H 8.681 8.681 8.358 0.323 RESID 73 (N): N 119.415 119.415 117.955 1.460 RESID 73 (N): HA 4.627 4.627 4.583 0.044 RESID 73 (N): C 175.014 175.014 177.053 -2.039 RESID 73 (N): CA 54.323 54.323 55.416 -1.093 RESID 73 (N): CB 38.468 38.468 38.426 0.042 RESID 73 (N): H 8.096 8.096 8.270 -0.174 RESID 74 (A): N 122.253 122.253 121.634 0.619 RESID 74 (A): HA 4.299 4.299 4.184 0.115 RESID 74 (A): C 175.305 175.305 177.315 -2.010 RESID 74 (A): CA 51.273 51.273 52.257 -0.984 RESID 74 (A): CB 18.922 18.922 18.733 0.189 RESID 74 (A): H 6.966 6.966 7.420 -0.454 RESID 75 (R): N 116.833 116.833 120.117 -3.284 RESID 75 (R): HA 3.608 3.608 4.375 -0.767 RESID 75 (R): CA 55.086 55.086 55.516 -0.430 RESID 75 (R): CB 30.199 30.199 29.965 0.234 RESID 75 (R): H 6.749 6.749 7.323 -0.574 RESID 76 (P): HA 4.434 4.434 4.491 -0.057 RESID 76 (P): C 175.590 175.590 175.954 -0.364 RESID 76 (P): CA 61.614 61.614 62.630 -1.016 RESID 76 (P): CB 34.982 34.982 32.530 2.452 RESID 77 (H): N 122.039 122.039 120.140 1.899 RESID 77 (H): HA 4.559 4.559 4.842 -0.283 RESID 77 (H): C 173.137 173.137 174.564 -1.427 RESID 77 (H): CA 56.231 56.231 55.753 0.478 RESID 77 (H): CB 32.909 32.909 33.543 -0.634 RESID 77 (H): H 9.384 9.384 8.403 0.981 RESID 78 (K): N 125.607 125.607 123.805 1.802 RESID 78 (K): HA 4.939 4.939 5.196 -0.257 RESID 78 (K): C 174.858 174.858 174.825 0.033 RESID 78 (K): CA 54.755 54.755 55.569 -0.814 RESID 78 (K): CB 33.475 33.475 34.169 -0.694 RESID 78 (K): H 8.485 8.485 8.634 -0.149 RESID 79 (V): N 124.596 124.596 125.322 -0.726 RESID 79 (V): HA 3.955 3.955 3.651 0.304 RESID 79 (V): C 176.295 176.295 175.241 1.054 RESID 79 (V): CA 60.737 60.737 61.203 -0.466 RESID 79 (V): CB 33.249 33.249 33.260 -0.011 RESID 79 (V): H 8.581 8.581 8.243 0.338 RESID 80 (D): N 128.668 128.668 125.773 2.895 RESID 80 (D): HA 4.228 4.228 4.276 -0.048 RESID 80 (D): C 175.744 175.744 176.200 -0.456 RESID 80 (D): CA 55.882 55.882 54.872 1.010 RESID 80 (D): CB 39.692 39.692 40.404 -0.711 RESID 80 (D): H 9.553 9.553 9.170 0.383 RESID 81 (G): N 101.527 101.527 103.401 -1.874 RESID 81 (G): C 173.560 173.560 173.766 -0.206 RESID 81 (G): CA 45.445 45.445 45.629 -0.184 RESID 81 (G): H 8.488 8.488 8.545 -0.057 RESID 82 (R): N 120.493 120.493 119.838 0.655 RESID 82 (R): HA 4.640 4.640 4.637 0.003 RESID 82 (R): C 174.512 174.512 174.774 -0.262 RESID 82 (R): CA 53.161 53.161 54.132 -0.971 RESID 82 (R): CB 32.507 32.507 33.101 -0.594 RESID 82 (R): H 7.555 7.555 7.525 0.030 RESID 83 (V): N 124.855 124.855 127.410 -2.555 RESID 83 (V): HA 4.501 4.501 4.507 -0.006 RESID 83 (V): C 176.701 176.701 174.906 1.795 RESID 83 (V): CA 63.290 63.290 61.737 1.553 RESID 83 (V): CB 30.867 30.867 32.158 -1.291 RESID 83 (V): H 8.633 8.633 8.642 -0.009 RESID 84 (V): N 122.944 122.944 123.694 -0.750 RESID 84 (V): HA 4.667 4.667 4.866 -0.199 RESID 84 (V): C 174.969 174.969 174.364 0.605 RESID 84 (V): CA 59.499 59.499 59.545 -0.046 RESID 84 (V): CB 32.761 32.761 34.744 -1.983 RESID 84 (V): H 8.391 8.391 8.324 0.067 RESID 85 (E): N 120.907 120.907 123.434 -2.527 RESID 85 (E): HA 5.087 5.087 4.968 0.119 RESID 85 (E): CA 52.949 52.949 52.407 0.542 RESID 85 (E): CB 31.367 31.367 31.104 0.263 RESID 85 (E): H 8.681 8.681 9.038 -0.357 RESID 86 (P): HA 5.383 5.383 4.759 0.624 RESID 86 (P): C 175.908 175.908 175.985 -0.077 RESID 86 (P): CA 61.444 61.444 62.576 -1.132 RESID 86 (P): CB 32.657 32.657 32.282 0.374 RESID 87 (K): N 121.252 121.252 120.565 0.687 RESID 87 (K): HA 4.688 4.688 5.050 -0.362 RESID 87 (K): C 175.676 175.676 176.320 -0.644 RESID 87 (K): CA 55.101 55.101 53.869 1.232 RESID 87 (K): CB 36.608 36.608 36.580 0.028 RESID 87 (K): H 9.397 9.397 8.701 0.696 RESID 88 (R): N 123.272 123.272 120.515 2.757 RESID 88 (R): HA 4.375 4.375 4.532 -0.157 RESID 88 (R): C 177.011 177.011 176.433 0.578 RESID 88 (R): CA 57.209 57.209 55.744 1.465 RESID 88 (R): CB 30.452 30.452 31.186 -0.734 RESID 88 (R): H 8.940 8.940 8.899 0.041 RESID 89 (A): N 126.260 126.260 126.911 -0.651 RESID 89 (A): HA 4.259 4.259 4.744 -0.485 RESID 89 (A): C 177.452 177.452 176.019 1.433 RESID 89 (A): CA 53.712 53.712 51.092 2.620 RESID 89 (A): CB 18.824 18.824 19.001 -0.177 RESID 89 (A): H 8.424 8.424 8.082 0.342 RESID 90 (V): N 115.835 115.835 123.260 -7.425 RESID 90 (V): HA 4.182 4.182 4.065 0.117 RESID 90 (V): C 175.397 175.397 175.898 -0.501 RESID 90 (V): CA 61.516 61.516 62.194 -0.678 RESID 90 (V): CB 33.448 33.448 32.925 0.523 RESID 90 (V): H 7.892 7.892 7.974 -0.082 RESID 91 (S): N 119.224 119.224 120.874 -1.650 RESID 91 (S): HA 4.420 4.420 4.371 0.049 RESID 91 (S): CA 57.888 57.888 59.261 -1.373 RESID 91 (S): CB 63.788 63.788 64.048 -0.260 RESID 91 (S): H 8.327 8.327 8.567 -0.240 RESID 92 (R): HA 4.231 4.231 4.037 0.194 RESID 92 (R): C 176.651 176.651 177.067 -0.416 RESID 92 (R): CA 56.671 56.671 58.031 -1.360 RESID 92 (R): CB 30.776 30.776 30.179 0.597 RESID 92 (R): H 8.425 8.425 8.759 -0.334 RESID 93 (E): N 121.483 121.483 117.213 4.270 RESID 93 (E): HA 4.181 4.181 4.110 0.071 RESID 93 (E): C 176.605 176.605 178.098 -1.493 RESID 93 (E): CA 57.185 57.185 58.683 -1.498 RESID 93 (E): CB 30.015 30.015 29.282 0.733 RESID 93 (E): H 8.503 8.503 8.264 0.239 RESID 94 (D): N 121.305 121.305 119.359 1.946 RESID 94 (D): HA 4.540 4.540 4.513 0.027 RESID 94 (D): C 176.744 176.744 178.047 -1.303 RESID 94 (D): CA 54.678 54.678 56.046 -1.368 RESID 94 (D): CB 41.183 41.183 41.039 0.144 RESID 94 (D): H 8.229 8.229 7.782 0.447 RESID 95 (S): N 115.787 115.787 114.560 1.227 RESID 95 (S): HA 4.286 4.286 4.117 0.169 RESID 95 (S): C 174.602 174.602 175.251 -0.649 RESID 95 (S): CA 58.957 58.957 59.761 -0.804 RESID 95 (S): CB 64.524 64.524 62.718 1.806 RESID 95 (S): H 8.109 8.109 7.423 0.686 RESID 96 (Q): N 120.796 120.796 119.924 0.872 RESID 96 (Q): HA 4.297 4.297 4.141 0.156 RESID 96 (Q): C 175.742 175.742 176.182 -0.440 RESID 96 (Q): CA 55.721 55.721 57.119 -1.398 RESID 96 (Q): CB 29.313 29.313 29.218 0.095 RESID 96 (Q): H 8.161 8.161 7.220 0.941 RESID 97 (R): N 122.462 122.462 120.506 1.956 RESID 97 (R): HA 4.552 4.552 4.561 -0.009 RESID 97 (R): CA 54.096 54.096 52.715 1.381 RESID 97 (R): CB 30.115 30.115 28.885 1.230 RESID 97 (R): H 8.029 8.029 7.638 0.391 RESID 98 (P): HA 4.362 4.362 4.310 0.052 RESID 98 (P): C 177.715 177.715 177.314 0.401 RESID 98 (P): CA 63.592 63.592 63.217 0.375 RESID 98 (P): CB 31.955 31.955 31.523 0.432 RESID 99 (G): N 109.572 109.572 112.375 -2.803 RESID 99 (G): C 174.356 174.356 175.458 -1.102 RESID 99 (G): CA 45.395 45.395 44.981 0.414 RESID 99 (G): H 8.516 8.516 8.525 -0.009 RESID 100 (A): N 123.418 123.418 122.388 1.030 RESID 100 (A): HA 4.141 4.141 3.943 0.198 RESID 100 (A): CA 53.160 53.160 54.021 -0.861 RESID 100 (A): CB 19.185 19.185 18.918 0.267 RESID 100 (A): H 8.015 8.015 7.550 0.465 RESID 101 (H): HA 4.502 4.502 4.503 -0.001 RESID 101 (H): C 175.102 175.102 174.618 0.484 RESID 101 (H): CA 56.309 56.309 54.005 2.304 RESID 101 (H): CB 30.450 30.450 29.016 1.434 RESID 102 (L): N 122.495 122.495 121.138 1.357 RESID 102 (L): HA 4.263 4.263 4.385 -0.122 RESID 102 (L): C 177.020 177.020 176.997 0.023 RESID 102 (L): CA 54.934 54.934 54.000 0.934 RESID 102 (L): CB 42.414 42.414 42.760 -0.346 RESID 102 (L): H 7.774 7.774 7.284 0.490 RESID 103 (T): N 115.720 115.720 118.171 -2.451 RESID 103 (T): HA 4.220 4.220 4.099 0.121 RESID 103 (T): C 174.185 174.185 173.761 0.424 RESID 103 (T): CA 60.917 60.917 62.744 -1.827 RESID 103 (T): CB 69.340 69.340 68.364 0.976 RESID 103 (T): H 8.001 8.001 8.331 -0.330 RESID 104 (V): N 122.004 122.004 126.734 -4.730 RESID 104 (V): HA 4.330 4.330 4.329 0.001 RESID 104 (V): C 175.294 175.294 175.453 -0.159 RESID 104 (V): CA 61.877 61.877 61.141 0.736 RESID 104 (V): CB 34.220 34.220 32.530 1.690 RESID 104 (V): H 8.191 8.191 8.052 0.139 RESID 105 (K): N 121.406 121.406 125.720 -4.314 RESID 105 (K): HA 4.498 4.498 4.591 -0.093 RESID 105 (K): C 173.482 173.482 175.456 -1.974 RESID 105 (K): CA 56.433 56.433 55.885 0.548 RESID 105 (K): CB 33.245 33.245 32.919 0.326 RESID 105 (K): H 8.672 8.672 8.792 -0.120 RESID 106 (K): N 121.756 121.756 119.454 2.302 RESID 106 (K): HA 5.623 5.623 5.508 0.115 RESID 106 (K): C 175.153 175.153 175.349 -0.196 RESID 106 (K): CA 54.537 54.537 54.812 -0.275 RESID 106 (K): CB 37.407 37.407 36.493 0.914 RESID 106 (K): H 7.134 7.134 7.788 -0.654 RESID 107 (I): N 115.982 115.982 118.379 -2.397 RESID 107 (I): HA 5.110 5.110 5.308 -0.198 RESID 107 (I): C 174.525 174.525 174.100 0.425 RESID 107 (I): CA 59.009 59.009 59.035 -0.026 RESID 107 (I): CB 40.552 40.552 41.703 -1.151 RESID 107 (I): H 8.948 8.948 8.742 0.206 RESID 108 (F): N 124.182 124.182 123.897 0.285 RESID 108 (F): HA 4.696 4.696 4.657 0.039 RESID 108 (F): C 173.422 173.422 173.410 0.012 RESID 108 (F): CA 56.567 56.567 55.946 0.621 RESID 108 (F): CB 41.596 41.596 41.816 -0.220 RESID 108 (F): H 9.103 9.103 8.995 0.108 RESID 109 (V): N 126.956 126.956 126.087 0.869 RESID 109 (V): HA 4.497 4.497 4.832 -0.335 RESID 109 (V): C 174.097 174.097 174.034 0.063 RESID 109 (V): CA 60.493 60.493 60.114 0.380 RESID 109 (V): CB 33.266 33.266 33.595 -0.329 RESID 109 (V): H 8.338 8.338 8.237 0.101 RESID 110 (G): N 113.617 113.617 113.136 0.481 RESID 110 (G): C 174.325 174.325 173.271 1.054 RESID 110 (G): CA 44.011 44.011 43.395 0.616 RESID 110 (G): H 9.173 9.173 8.601 0.573 RESID 111 (G): N 106.411 106.411 108.561 -2.150 RESID 111 (G): CA 46.359 46.359 44.996 1.363 RESID 111 (G): H 8.221 8.221 8.168 0.053 RESID 116 (T): HA 4.322 4.322 4.566 -0.244 RESID 116 (T): C 173.380 173.380 173.694 -0.314 RESID 116 (T): CA 63.000 63.000 63.022 -0.022 RESID 117 (E): N 130.298 130.298 124.856 5.442 RESID 117 (E): HA 4.632 4.632 4.509 0.123 RESID 117 (E): C 177.632 177.632 176.739 0.893 RESID 117 (E): CA 53.853 53.853 53.808 0.045 RESID 117 (E): CB 32.977 32.977 31.464 1.513 RESID 117 (E): H 11.190 11.190 8.202 2.988 RESID 118 (E): N 122.126 122.126 122.825 -0.699 RESID 118 (E): HA 3.627 3.627 4.010 -0.383 RESID 118 (E): C 179.294 179.294 178.009 1.285 RESID 118 (E): CA 61.689 61.689 60.769 0.920 RESID 118 (E): CB 29.075 29.075 29.513 -0.438 RESID 118 (E): H 9.339 9.339 8.931 0.408 RESID 119 (H): N 113.514 113.514 114.877 -1.363 RESID 119 (H): HA 4.265 4.265 4.273 -0.008 RESID 119 (H): C 176.566 176.566 177.881 -1.315 RESID 119 (H): CA 58.917 58.917 59.733 -0.816 RESID 119 (H): CB 28.187 28.187 29.529 -1.342 RESID 119 (H): H 8.240 8.240 8.847 -0.607 RESID 120 (H): N 118.629 118.629 117.900 0.729 RESID 120 (H): HA 4.332 4.332 4.477 -0.145 RESID 120 (H): C 179.713 179.713 177.878 1.835 RESID 120 (H): CA 60.310 60.310 58.428 1.882 RESID 120 (H): CB 32.233 32.233 30.378 1.855 RESID 120 (H): H 6.474 6.474 7.349 -0.875 RESID 121 (L): N 117.249 117.249 116.035 1.214 RESID 121 (L): HA 4.179 4.179 4.538 -0.359 RESID 121 (L): C 178.020 178.020 178.535 -0.515 RESID 121 (L): CA 57.924 57.924 57.673 0.251 RESID 121 (L): CB 42.577 42.577 41.288 1.289 RESID 121 (L): H 7.132 7.132 7.719 -0.587 RESID 122 (R): N 121.766 121.766 121.314 0.452 RESID 122 (R): HA 3.741 3.741 4.033 -0.292 RESID 122 (R): C 177.023 177.023 178.003 -0.980 RESID 122 (R): CA 60.508 60.508 59.921 0.587 RESID 122 (R): CB 30.256 30.256 29.715 0.541 RESID 122 (R): H 8.759 8.759 8.967 -0.208 RESID 123 (D): N 116.299 116.299 117.548 -1.249 RESID 123 (D): HA 4.294 4.294 4.445 -0.151 RESID 123 (D): C 178.057 178.057 177.757 0.300 RESID 123 (D): CA 57.076 57.076 57.302 -0.226 RESID 123 (D): CB 40.572 40.572 40.835 -0.263 RESID 123 (D): H 8.423 8.423 7.900 0.523 RESID 124 (Y): N 115.172 115.172 119.274 -4.102 RESID 124 (Y): HA 4.338 4.338 4.280 0.058 RESID 124 (Y): C 177.688 177.688 177.649 0.039 RESID 124 (Y): CA 61.660 61.660 60.979 0.681 RESID 124 (Y): CB 39.847 39.847 39.093 0.754 RESID 124 (Y): H 7.212 7.212 7.472 -0.260 RESID 125 (F): N 113.932 113.932 118.165 -4.233 RESID 125 (F): HA 4.515 4.515 4.277 0.238 RESID 125 (F): C 178.209 178.209 178.319 -0.110 RESID 125 (F): CA 63.404 63.404 61.280 2.124 RESID 125 (F): CB 38.614 38.614 38.599 0.015 RESID 125 (F): H 8.802 8.802 8.967 -0.165 RESID 126 (E): N 120.515 120.515 118.888 1.627 RESID 126 (E): HA 4.884 4.884 4.560 0.324 RESID 126 (E): C 177.936 177.936 177.238 0.698 RESID 126 (E): CA 58.560 58.560 58.311 0.249 RESID 126 (E): CB 28.516 28.516 29.360 -0.844 RESID 126 (E): H 8.869 8.869 8.202 0.667 RESID 127 (Q): N 115.855 115.855 115.668 0.187 RESID 127 (Q): HA 4.055 4.055 4.001 0.054 RESID 127 (Q): C 176.656 176.656 177.653 -0.997 RESID 127 (Q): CA 57.566 57.566 57.622 -0.056 RESID 127 (Q): CB 29.047 29.047 28.768 0.279 RESID 127 (Q): H 7.105 7.105 7.613 -0.508 RESID 128 (Y): N 116.626 116.626 116.910 -0.284 RESID 128 (Y): HA 4.328 4.328 4.342 -0.014 RESID 128 (Y): C 175.596 175.596 175.307 0.289 RESID 128 (Y): CA 59.492 59.492 59.710 -0.218 RESID 128 (Y): CB 39.539 39.539 39.644 -0.105 RESID 128 (Y): H 7.950 7.950 7.751 0.199 RESID 129 (G): N 107.386 107.386 102.136 5.250 RESID 129 (G): C 170.407 170.407 172.214 -1.807 RESID 129 (G): CA 44.819 44.819 44.621 0.198 RESID 129 (G): H 7.492 7.492 7.329 0.163 RESID 130 (K): N 117.786 117.786 120.818 -3.032 RESID 130 (K): HA 4.315 4.315 4.390 -0.075 RESID 130 (K): C 177.097 177.097 175.620 1.477 RESID 130 (K): CA 56.938 56.938 56.615 0.323 RESID 130 (K): CB 33.199 33.199 33.286 -0.087 RESID 130 (K): H 8.135 8.135 8.476 -0.341 RESID 131 (I): N 127.829 127.829 126.340 1.489 RESID 131 (I): HA 3.681 3.681 4.195 -0.514 RESID 131 (I): C 175.841 175.841 176.056 -0.215 RESID 131 (I): CA 61.625 61.625 60.594 1.031 RESID 131 (I): CB 40.441 40.441 39.787 0.654 RESID 131 (I): H 8.917 8.917 8.573 0.344 RESID 132 (E): N 128.437 128.437 127.587 0.850 RESID 132 (E): HA 4.320 4.320 4.305 0.015 RESID 132 (E): C 176.192 176.192 175.900 0.292 RESID 132 (E): CA 57.816 57.816 58.330 -0.514 RESID 132 (E): CB 31.670 31.670 30.964 0.706 RESID 132 (E): H 9.136 9.136 8.674 0.462 RESID 133 (V): N 115.096 115.096 116.657 -1.561 RESID 133 (V): HA 4.316 4.316 4.211 0.105 RESID 133 (V): C 172.860 172.860 173.635 -0.775 RESID 133 (V): CA 61.258 61.258 60.797 0.461 RESID 133 (V): CB 35.526 35.526 35.331 0.195 RESID 133 (V): H 7.272 7.272 7.386 -0.114 RESID 134 (I): N 126.870 126.870 124.576 2.294 RESID 134 (I): HA 4.464 4.464 4.299 0.165 RESID 134 (I): C 174.004 174.004 175.041 -1.037 RESID 134 (I): CA 60.904 60.904 60.189 0.715 RESID 134 (I): CB 40.408 40.408 39.749 0.659 RESID 134 (I): H 8.566 8.566 8.309 0.257 RESID 135 (E): N 128.037 128.037 128.007 0.030 RESID 135 (E): HA 4.642 4.642 4.601 0.041 RESID 135 (E): C 174.883 174.883 174.781 0.102 RESID 135 (E): CA 54.640 54.640 55.597 -0.957 RESID 135 (E): CB 33.259 33.259 31.506 1.753 RESID 135 (E): H 9.019 9.019 8.895 0.124 RESID 136 (I): N 126.668 126.668 124.866 1.802 RESID 136 (I): HA 3.898 3.898 4.325 -0.427 RESID 136 (I): C 176.157 176.157 174.677 1.480 RESID 136 (I): CA 61.336 61.336 59.502 1.834 RESID 136 (I): CB 37.397 37.397 38.244 -0.847 RESID 136 (I): H 8.967 8.967 8.687 0.280 RESID 137 (M): N 126.115 126.115 128.127 -2.012 RESID 137 (M): HA 4.679 4.679 4.597 0.082 RESID 137 (M): C 176.723 176.723 175.409 1.314 RESID 137 (M): CA 55.163 55.163 53.062 2.101 RESID 137 (M): CB 30.841 30.841 31.714 -0.873 RESID 137 (M): H 7.656 7.656 8.148 -0.492 RESID 138 (T): N 116.735 116.735 115.348 1.387 RESID 138 (T): HA 4.746 4.746 4.681 0.065 RESID 138 (T): C 173.642 173.642 174.356 -0.714 RESID 138 (T): CA 60.385 60.385 60.300 0.085 RESID 138 (T): CB 72.028 72.028 70.012 2.016 RESID 138 (T): H 8.551 8.551 8.323 0.228 RESID 139 (D): N 123.899 123.899 124.629 -0.730 RESID 139 (D): HA 4.677 4.677 4.465 0.212 RESID 139 (D): CA 53.728 53.728 55.009 -1.281 RESID 139 (D): CB 42.270 42.270 42.234 0.036 RESID 139 (D): H 8.818 8.818 8.563 0.255 RESID 140 (R): HA 4.037 4.037 4.163 -0.126 RESID 140 (R): C 177.886 177.886 177.606 0.280 RESID 140 (R): CB 29.886 29.886 30.351 -0.465 RESID 141 (G): N 107.951 107.951 106.448 1.503 RESID 141 (G): C 174.861 174.861 175.539 -0.678 RESID 141 (G): CA 46.490 46.490 45.763 0.727 RESID 141 (G): H 8.635 8.635 8.267 0.368 RESID 142 (S): N 114.044 114.044 116.246 -2.202 RESID 142 (S): HA 4.533 4.533 4.537 -0.004 RESID 142 (S): C 176.080 176.080 174.836 1.244 RESID 142 (S): CA 58.429 58.429 58.867 -0.438 RESID 142 (S): CB 65.439 65.439 64.303 1.136 RESID 142 (S): H 8.034 8.034 8.644 -0.610 RESID 143 (G): N 112.348 112.348 108.203 4.145 RESID 143 (G): C 173.949 173.949 173.907 0.042 RESID 143 (G): CA 45.703 45.703 45.598 0.105 RESID 143 (G): H 8.363 8.363 7.850 0.513 RESID 144 (K): N 119.966 119.966 118.053 1.913 RESID 144 (K): HA 4.273 4.273 4.564 -0.291 RESID 144 (K): C 176.969 176.969 175.659 1.310 RESID 144 (K): CA 56.145 56.145 53.736 2.409 RESID 144 (K): CB 33.378 33.378 34.430 -1.052 RESID 144 (K): H 7.786 7.786 7.538 0.248 RESID 145 (K): N 123.668 123.668 121.578 2.090 RESID 145 (K): HA 4.187 4.187 4.495 -0.308 RESID 145 (K): C 177.498 177.498 175.094 2.404 RESID 145 (K): CA 57.392 57.392 55.743 1.649 RESID 145 (K): CB 32.577 32.577 31.254 1.323 RESID 145 (K): H 8.968 8.968 9.301 -0.333 RESID 146 (R): N 119.700 119.700 119.444 0.256 RESID 146 (R): HA 4.294 4.294 4.612 -0.318 RESID 146 (R): CA 56.365 56.365 54.762 1.603 RESID 146 (R): CB 30.786 30.786 33.271 -2.485 RESID 146 (R): H 8.095 8.095 7.726 0.369 RESID 147 (G): N 110.572 110.572 108.214 2.358 RESID 147 (G): C 173.384 173.384 173.166 0.218 RESID 147 (G): CA 45.440 45.440 46.522 -1.082 RESID 147 (G): H 8.401 8.401 9.042 -0.641 RESID 148 (F): N 114.199 114.199 116.409 -2.210 RESID 148 (F): HA 5.194 5.194 5.219 -0.025 RESID 148 (F): C 172.409 172.409 172.670 -0.261 RESID 148 (F): CA 55.282 55.282 55.835 -0.553 RESID 148 (F): CB 41.869 41.869 40.318 1.551 RESID 148 (F): H 7.255 7.255 7.454 -0.199 RESID 149 (A): N 121.427 121.427 120.484 0.943 RESID 149 (A): HA 4.966 4.966 4.610 0.356 RESID 149 (A): C 174.084 174.084 174.105 -0.021 RESID 149 (A): CA 49.755 49.755 51.180 -1.425 RESID 149 (A): CB 25.094 25.094 22.302 2.792 RESID 149 (A): H 8.786 8.786 8.746 0.040 RESID 150 (F): N 114.425 114.425 116.092 -1.667 RESID 150 (F): HA 5.874 5.874 5.329 0.545 RESID 150 (F): C 176.196 176.196 174.193 2.003 RESID 150 (F): CA 56.070 56.070 57.080 -1.010 RESID 150 (F): CB 43.251 43.251 44.258 -1.007 RESID 150 (F): H 8.689 8.689 8.813 -0.124 RESID 151 (V): N 122.489 122.489 121.643 0.846 RESID 151 (V): HA 4.375 4.375 4.306 0.069 RESID 151 (V): C 173.932 173.932 174.706 -0.774 RESID 151 (V): CA 61.454 61.454 60.942 0.512 RESID 151 (V): CB 33.869 33.869 34.097 -0.228 RESID 151 (V): H 8.559 8.559 8.760 -0.201 RESID 152 (T): N 123.112 123.112 123.529 -0.417 RESID 152 (T): HA 4.995 4.995 4.884 0.111 RESID 152 (T): C 174.047 174.047 173.653 0.394 RESID 152 (T): CA 61.931 61.931 61.846 0.085 RESID 152 (T): CB 69.689 69.689 69.542 0.147 RESID 152 (T): H 8.723 8.723 8.230 0.493 RESID 153 (F): N 127.746 127.746 127.192 0.554 RESID 153 (F): HA 4.840 4.840 4.690 0.150 RESID 153 (F): C 174.720 174.720 175.950 -1.230 RESID 153 (F): CA 58.098 58.098 57.345 0.753 RESID 153 (F): CB 41.706 41.706 41.741 -0.035 RESID 153 (F): H 9.368 9.368 9.343 0.025 RESID 154 (D): N 118.371 118.371 120.608 -2.237 RESID 154 (D): HA 4.486 4.486 4.610 -0.124 RESID 154 (D): C 175.668 175.668 175.129 0.539 RESID 154 (D): CA 56.114 56.114 56.169 -0.055 RESID 154 (D): CB 42.576 42.576 42.421 0.155 RESID 154 (D): H 8.196 8.196 9.023 -0.827 RESID 155 (D): N 117.144 117.144 117.850 -0.706 RESID 155 (D): HA 4.909 4.909 4.852 0.057 RESID 155 (D): C 176.392 176.392 175.594 0.798 RESID 155 (D): CA 52.615 52.615 52.462 0.153 RESID 155 (D): CB 44.471 44.471 44.117 0.354 RESID 155 (D): H 8.323 8.323 7.493 0.830 RESID 156 (H): N 121.508 121.508 119.661 1.847 RESID 156 (H): HA 4.336 4.336 4.633 -0.297 RESID 156 (H): C 176.855 176.855 176.122 0.733 RESID 156 (H): CA 58.593 58.593 57.216 1.377 RESID 156 (H): CB 29.703 29.703 29.834 -0.131 RESID 156 (H): H 8.492 8.492 8.178 0.314 RESID 157 (D): N 122.539 122.539 120.250 2.289 RESID 157 (D): HA 4.254 4.254 4.332 -0.078 RESID 157 (D): C 178.233 178.233 178.316 -0.083 RESID 157 (D): CA 57.047 57.047 57.804 -0.757 RESID 157 (D): CB 40.875 40.875 40.335 0.540 RESID 157 (D): H 8.345 8.345 8.026 0.319 RESID 158 (S): N 113.623 113.623 112.890 0.733 RESID 158 (S): HA 3.899 3.899 4.043 -0.144 RESID 158 (S): C 174.750 174.750 175.989 -1.239 RESID 158 (S): CA 61.914 61.914 61.096 0.818 RESID 158 (S): CB 63.088 63.088 62.450 0.638 RESID 158 (S): H 7.424 7.424 7.961 -0.537 RESID 159 (V): N 118.448 118.448 121.490 -3.042 RESID 159 (V): HA 2.913 2.913 3.489 -0.576 RESID 159 (V): C 177.269 177.269 177.520 -0.251 RESID 159 (V): CA 66.512 66.512 65.882 0.630 RESID 159 (V): CB 31.395 31.395 31.519 -0.124 RESID 159 (V): H 6.484 6.484 7.211 -0.727 RESID 160 (D): N 119.064 119.064 119.996 -0.932 RESID 160 (D): HA 4.275 4.275 4.366 -0.091 RESID 160 (D): C 178.284 178.284 178.451 -0.167 RESID 160 (D): CA 57.798 57.798 57.586 0.213 RESID 160 (D): CB 40.288 40.288 40.870 -0.582 RESID 160 (D): H 7.663 7.663 7.989 -0.326 RESID 161 (K): N 116.568 116.568 118.835 -2.267 RESID 161 (K): HA 4.030 4.030 4.036 -0.006 RESID 161 (K): C 178.205 178.205 178.529 -0.324 RESID 161 (K): CA 58.796 58.796 59.549 -0.753 RESID 161 (K): CB 33.298 33.298 32.624 0.674 RESID 161 (K): H 7.465 7.465 7.713 -0.248 RESID 162 (I): N 119.457 119.457 117.039 2.418 RESID 162 (I): HA 3.241 3.241 3.768 -0.527 RESID 162 (I): C 179.129 179.129 178.007 1.122 RESID 162 (I): CA 65.201 65.201 64.518 0.683 RESID 162 (I): CB 39.170 39.170 38.053 1.117 RESID 162 (I): H 7.367 7.367 7.081 0.286 RESID 163 (V): N 109.705 109.705 116.750 -7.045 RESID 163 (V): HA 4.093 4.093 4.025 0.068 RESID 163 (V): C 176.685 176.685 176.704 -0.019 RESID 163 (V): CA 64.137 64.137 64.777 -0.640 RESID 163 (V): CB 30.720 30.720 31.152 -0.432 RESID 163 (V): H 7.814 7.814 7.787 0.027 RESID 164 (I): N 118.885 118.885 118.639 0.246 RESID 164 (I): HA 3.968 3.968 3.846 0.122 RESID 164 (I): C 176.006 176.006 176.097 -0.091 RESID 164 (I): CA 63.328 63.328 63.676 -0.348 RESID 164 (I): CB 38.136 38.136 38.156 -0.020 RESID 164 (I): H 6.979 6.979 7.257 -0.278 RESID 165 (Q): N 120.509 120.509 117.407 3.102 RESID 165 (Q): HA 4.472 4.472 4.480 -0.008 RESID 165 (Q): C 174.808 174.808 175.117 -0.309 RESID 165 (Q): CA 54.743 54.743 54.342 0.401 RESID 165 (Q): CB 30.183 30.183 29.085 1.098 RESID 165 (Q): H 7.490 7.490 7.717 -0.227 RESID 166 (K): N 122.953 122.953 124.209 -1.256 RESID 166 (K): HA 3.992 3.992 3.934 0.058 RESID 166 (K): C 175.496 175.496 175.504 -0.008 RESID 166 (K): CA 59.718 59.718 59.169 0.548 RESID 166 (K): CB 33.115 33.115 33.050 0.065 RESID 166 (K): H 8.085 8.085 8.788 -0.703 RESID 167 (Y): N 114.210 114.210 114.034 0.176 RESID 167 (Y): HA 5.457 5.457 5.343 0.114 RESID 167 (Y): C 175.593 175.593 175.660 -0.067 RESID 167 (Y): CA 56.417 56.417 57.121 -0.704 RESID 167 (Y): CB 40.057 40.057 41.654 -1.597 RESID 167 (Y): H 7.740 7.740 7.600 0.140 RESID 168 (H): N 122.617 122.617 120.487 2.130 RESID 168 (H): HA 4.526 4.526 5.006 -0.480 RESID 168 (H): C 174.213 174.213 174.090 0.123 RESID 168 (H): CA 55.233 55.233 55.069 0.164 RESID 168 (H): CB 34.906 34.906 34.366 0.540 RESID 168 (H): H 9.035 9.035 9.455 -0.420 RESID 169 (T): N 121.981 121.981 118.018 3.963 RESID 169 (T): HA 4.722 4.722 4.912 -0.190 RESID 169 (T): C 172.973 172.973 172.753 0.220 RESID 169 (T): CA 61.620 61.620 61.621 -0.001 RESID 169 (T): CB 68.692 68.692 69.644 -0.952 RESID 169 (T): H 8.784 8.784 8.771 0.013 RESID 170 (V): N 125.540 125.540 123.771 1.769 RESID 170 (V): HA 3.751 3.751 3.972 -0.221 RESID 170 (V): C 175.997 175.997 173.518 2.479 RESID 170 (V): CA 60.770 60.770 59.970 0.800 RESID 170 (V): CB 34.216 34.216 34.551 -0.335 RESID 170 (V): H 8.268 8.268 8.618 -0.350 RESID 171 (N): N 126.811 126.811 124.903 1.908 RESID 171 (N): HA 4.065 4.065 4.264 -0.199 RESID 171 (N): C 174.266 174.266 175.018 -0.752 RESID 171 (N): CA 53.184 53.184 53.982 -0.798 RESID 171 (N): CB 37.436 37.436 37.540 -0.104 RESID 171 (N): H 9.437 9.437 8.923 0.514 RESID 172 (G): N 100.629 100.629 102.233 -1.604 RESID 172 (G): C 173.335 173.335 173.547 -0.212 RESID 172 (G): CA 45.154 45.154 45.163 -0.009 RESID 172 (G): H 8.194 8.194 8.088 0.106 RESID 173 (H): N 119.555 119.555 118.262 1.293 RESID 173 (H): HA 4.860 4.860 4.751 0.109 RESID 173 (H): CA 53.723 53.723 53.832 -0.109 RESID 173 (H): CB 31.589 31.589 31.295 0.294 RESID 173 (H): H 7.657 7.657 7.696 -0.039 RESID 174 (N): N 122.936 122.936 122.351 0.585 RESID 174 (N): HA 4.794 4.794 5.286 -0.492 RESID 174 (N): C 174.918 174.918 174.917 0.001 RESID 174 (N): CA 53.748 53.748 52.759 0.989 RESID 174 (N): CB 38.185 38.185 39.453 -1.268 RESID 174 (N): H 8.828 8.828 8.691 0.137 RESID 175 (C): N 126.425 126.425 124.459 1.966 RESID 175 (C): HA 4.872 4.872 4.834 0.038 RESID 175 (C): C 173.853 173.853 173.309 0.544 RESID 175 (C): CA 59.380 59.380 56.761 2.619 RESID 175 (C): CB 29.966 29.966 31.808 -1.841 RESID 175 (C): H 9.078 9.078 9.173 -0.095 RESID 176 (E): N 124.488 124.488 121.404 3.084 RESID 176 (E): HA 4.661 4.661 4.680 -0.019 RESID 176 (E): C 175.343 175.343 175.432 -0.089 RESID 176 (E): CA 55.296 55.296 55.563 -0.267 RESID 176 (E): CB 31.550 31.550 31.407 0.143 RESID 176 (E): H 8.161 8.161 8.971 -0.810 RESID 177 (V): N 122.521 122.521 120.103 2.418 RESID 177 (V): HA 5.628 5.628 5.651 -0.023 RESID 177 (V): C 175.720 175.720 174.267 1.453 RESID 177 (V): CA 59.713 59.713 59.018 0.695 RESID 177 (V): CB 34.523 34.523 36.433 -1.910 RESID 177 (V): H 8.684 8.684 8.936 -0.252 RESID 178 (R): N 119.915 119.915 117.096 2.819 RESID 178 (R): HA 4.746 4.746 4.611 0.135 RESID 178 (R): C 175.689 175.689 174.770 0.919 RESID 178 (R): CA 54.212 54.212 55.272 -1.060 RESID 178 (R): CB 34.184 34.184 32.530 1.654 RESID 178 (R): H 8.701 8.701 8.205 0.496 RESID 179 (K): N 121.001 121.001 120.975 0.026 RESID 179 (K): HA 4.098 4.098 4.281 -0.183 RESID 179 (K): C 176.026 176.026 176.202 -0.176 RESID 179 (K): CA 59.027 59.027 56.574 2.453 RESID 179 (K): CB 33.377 33.377 31.907 1.470 RESID 179 (K): H 8.990 8.990 8.320 0.670 RESID 180 (A): N 126.810 126.810 129.042 -2.232 RESID 180 (A): HA 4.565 4.565 4.751 -0.186 RESID 180 (A): C 175.318 175.318 175.495 -0.177 RESID 180 (A): CA 51.432 51.432 51.000 0.432 RESID 180 (A): CB 19.201 19.201 20.755 -1.554 RESID 180 (A): H 8.378 8.378 8.656 -0.278 RESID 181 (L): N 122.300 122.300 122.068 0.232 RESID 181 (L): HA 4.401 4.401 4.563 -0.162 RESID 181 (L): CA 54.737 54.737 53.575 1.162 RESID 181 (L): CB 43.199 43.199 43.128 0.071 RESID 181 (L): H 8.001 8.001 8.371 -0.370 RESID 182 (S): HA 4.406 4.406 4.362 0.044 RESID 182 (S): CA 58.100 58.100 57.889 0.211 RESID 182 (S): CB 64.440 64.440 64.602 -0.162 RESID 183 (K): HA 4.101 4.101 4.001 0.100 RESID 183 (K): C 177.343 177.343 178.383 -1.040 RESID 183 (K): CA 57.744 57.744 58.682 -0.938 RESID 183 (K): CB 32.586 32.586 32.294 0.291 RESID 184 (Q): N 120.056 120.056 117.793 2.263 RESID 184 (Q): HA 4.167 4.167 4.024 0.143 RESID 184 (Q): C 176.718 176.718 177.940 -1.222 RESID 184 (Q): CA 56.981 56.981 59.218 -2.237 RESID 184 (Q): CB 28.990 28.990 28.490 0.500 RESID 184 (Q): H 8.320 8.320 7.696 0.624 RESID 185 (E): N 121.610 121.610 119.761 1.849 RESID 185 (E): HA 4.132 4.132 4.076 0.056 RESID 185 (E): C 177.117 177.117 178.944 -1.827 RESID 185 (E): CA 57.234 57.234 59.069 -1.835 RESID 185 (E): CB 30.235 30.235 29.058 1.177 RESID 185 (E): H 8.143 8.143 7.555 0.588 RESID 186 (M): N 120.092 120.092 117.536 2.556 RESID 186 (M): HA 4.289 4.289 4.148 0.141 RESID 186 (M): C 176.438 176.438 178.397 -1.959 RESID 186 (M): CA 56.069 56.069 58.792 -2.723 RESID 186 (M): CB 32.847 32.847 32.536 0.311 RESID 186 (M): H 8.195 8.195 8.530 -0.335 RESID 187 (A): N 124.104 124.104 119.223 4.881 RESID 187 (A): HA 4.297 4.297 4.179 0.118 RESID 187 (A): C 178.107 178.107 178.722 -0.615 RESID 187 (A): CA 52.912 52.912 54.311 -1.399 RESID 187 (A): CB 19.060 19.060 19.576 -0.516 RESID 187 (A): H 8.060 8.060 8.057 0.003 RESID 188 (S): N 114.374 114.374 110.996 3.378 RESID 188 (S): HA 4.357 4.357 3.959 0.398 RESID 188 (S): C 174.757 174.757 175.069 -0.312 RESID 188 (S): CA 58.598 58.598 61.356 -2.759 RESID 188 (S): CB 63.734 63.734 61.425 2.309 RESID 188 (S): H 8.173 8.173 8.477 -0.304 RESID 189 (A): N 125.637 125.637 124.445 1.192 RESID 189 (A): HA 4.246 4.246 4.076 0.170 RESID 189 (A): CA 53.015 53.015 53.901 -0.886 RESID 189 (A): CB 19.069 19.069 19.158 -0.089 RESID 189 (A): H 8.207 8.207 7.973 0.234 N HA C CA CB H RESID 6 (S): -1.885 -0.169 ----- -3.189 1.377 0.096 RESID 7 (P): ----- 0.008 1.352 -0.027 -0.330 ----- RESID 8 (K): 2.732 -0.189 0.612 1.509 1.059 0.055 RESID 9 (E): -0.418 0.025 ----- 0.343 0.069 0.382 RESID 10 (P): ----- -0.063 -0.065 1.310 -0.495 ----- RESID 11 (E): 1.668 -0.233 0.098 -0.362 1.297 -0.185 RESID 12 (Q): 1.158 -0.204 0.130 0.292 -0.115 0.279 RESID 13 (L): -2.057 -0.137 -0.057 0.106 0.137 -0.210 RESID 14 (R): 2.787 -0.122 -2.514 0.412 -1.310 -0.029 RESID 15 (K): -2.379 0.061 ----- -0.024 0.587 -0.762 RESID 16 (L): 2.707 -0.098 0.624 0.290 -0.222 0.599 RESID 17 (F): -1.416 -0.556 0.286 1.146 -0.404 -0.198 RESID 18 (I): -1.260 -0.282 -1.093 1.240 0.186 -0.150 RESID 19 (G): 0.341 ----- 0.643 0.487 ----- -0.797 RESID 20 (G): -3.204 ----- 1.070 1.379 ----- 0.419 RESID 21 (L): -5.286 -0.222 1.793 -0.298 0.311 -0.538 RESID 22 (S): -0.406 -0.419 2.307 0.132 -1.668 0.879 RESID 23 (F): 7.904 -0.355 0.161 1.481 -1.993 0.121 RESID 24 (E): -1.044 -0.220 2.241 1.551 -0.339 0.659 RESID 25 (T): -0.581 -0.179 0.095 1.864 -0.360 -0.229 RESID 26 (T): 1.346 -0.052 -0.522 0.034 1.305 0.304 RESID 27 (D): -2.520 -0.286 0.364 -0.098 -0.889 -0.122 RESID 28 (E): -0.315 -0.036 0.137 1.026 0.038 -0.394 RESID 29 (S): 3.904 -0.010 1.573 0.453 ----- 0.736 RESID 30 (L): 2.219 -0.086 0.603 0.112 0.749 0.259 RESID 31 (R): 1.877 0.000 -0.568 -0.521 0.618 -0.605 RESID 32 (S): -0.719 -0.108 0.316 -0.146 -0.028 0.299 RESID 33 (H): -4.199 -0.065 -0.885 0.517 0.344 -0.167 RESID 34 (F): -5.903 -0.361 0.677 2.173 -0.693 -0.278 RESID 35 (E): 4.087 0.610 -1.171 -0.693 -0.594 0.560 RESID 36 (Q): -0.572 -0.251 -1.069 0.421 -0.466 -0.487 RESID 37 (W): -2.499 -0.365 -2.798 2.937 -2.172 -0.981 RESID 38 (G): 0.730 ----- -0.620 0.174 ----- -0.374 RESID 39 (T): -1.256 0.019 -0.228 -1.466 0.701 0.275 RESID 40 (L): -2.456 0.361 0.534 -1.329 0.139 0.163 RESID 41 (T): 1.766 -0.045 0.123 -0.445 -2.106 0.258 RESID 42 (D): -1.707 -0.177 0.806 0.050 0.313 -0.269 RESID 43 (C): 1.250 -0.514 -0.519 1.469 -4.041 -0.121 RESID 44 (V): -0.482 -0.477 -0.250 -0.220 1.274 -0.173 RESID 45 (V): -2.718 -0.318 1.840 1.127 -0.185 0.028 RESID 46 (M): -1.362 0.061 0.675 0.593 0.697 0.137 RESID 47 (R): -2.896 0.070 ----- -0.270 1.680 0.388 RESID 48 (D): 3.133 -0.223 0.008 -0.006 0.628 0.226 RESID 49 (P): ----- 0.101 -0.877 -0.484 0.023 ----- RESID 50 (N): -1.120 0.014 -0.512 -0.560 0.001 -0.479 RESID 51 (T): -2.036 -0.136 1.114 -0.509 0.955 0.483 RESID 52 (K): -1.126 -0.074 0.364 0.693 -0.356 -0.026 RESID 53 (R): 2.494 -0.194 0.750 3.394 -0.529 0.543 RESID 54 (S): -0.261 -0.081 0.473 -1.156 0.736 0.947 RESID 55 (R): -2.217 0.017 1.088 -0.179 0.987 0.112 RESID 56 (G): 1.083 ----- -1.851 0.489 ----- 0.826 RESID 57 (F): -3.368 -0.280 -0.386 -0.066 0.675 -0.174 RESID 58 (G): 0.295 ----- -1.125 0.868 ----- 0.139 RESID 59 (F): -0.287 0.077 0.795 0.228 0.345 0.389 RESID 60 (V): -1.986 -0.216 -1.798 -0.918 1.379 -0.363 RESID 61 (T): -3.235 0.178 0.077 -1.084 0.386 -0.792 RESID 62 (Y): -1.720 0.597 0.371 -0.355 2.085 -0.449 RESID 63 (A): -0.784 -0.134 1.292 0.688 -0.526 -0.137 RESID 64 (T): -5.031 0.271 0.377 -1.936 0.653 0.524 RESID 65 (V): -2.988 -0.045 0.609 -0.580 -0.544 0.362 RESID 66 (E): 1.094 0.173 1.348 0.548 0.158 -0.173 RESID 67 (E): 2.580 -0.155 -1.385 0.541 0.822 -0.842 RESID 68 (V): -1.257 0.122 0.744 -0.580 -0.644 -0.274 RESID 69 (D): -0.554 -0.096 0.656 -0.346 -0.845 0.217 RESID 70 (A): 2.087 0.021 1.149 -0.014 -0.189 -0.230 RESID 71 (A): 1.335 -0.616 2.468 0.798 -0.343 0.880 RESID 72 (M): 0.253 0.305 1.036 -2.118 -1.497 0.323 RESID 73 (N): 1.460 0.044 -2.039 -1.093 0.042 -0.174 RESID 74 (A): 0.619 0.115 -2.010 -0.984 0.189 -0.454 RESID 75 (R): -3.284 -0.767 ----- -0.430 0.234 -0.574 RESID 76 (P): ----- -0.057 -0.364 -1.016 2.452 ----- RESID 77 (H): 1.899 -0.283 -1.427 0.478 -0.634 0.981 RESID 78 (K): 1.802 -0.257 0.033 -0.814 -0.694 -0.149 RESID 79 (V): -0.726 0.304 1.054 -0.466 -0.011 0.338 RESID 80 (D): 2.895 -0.048 -0.456 1.010 -0.711 0.383 RESID 81 (G): -1.874 ----- -0.206 -0.184 ----- -0.057 RESID 82 (R): 0.655 0.003 -0.262 -0.971 -0.594 0.030 RESID 83 (V): -2.555 -0.006 1.795 1.553 -1.291 -0.009 RESID 84 (V): -0.750 -0.199 0.605 -0.046 -1.983 0.067 RESID 85 (E): -2.527 0.119 ----- 0.542 0.263 -0.357 RESID 86 (P): ----- 0.624 -0.077 -1.132 0.374 ----- RESID 87 (K): 0.687 -0.362 -0.644 1.232 0.028 0.696 RESID 88 (R): 2.757 -0.157 0.578 1.465 -0.734 0.041 RESID 89 (A): -0.651 -0.485 1.433 2.620 -0.177 0.342 RESID 90 (V): -7.425 0.117 -0.501 -0.678 0.523 -0.082 RESID 91 (S): -1.650 0.049 ----- -1.373 -0.260 -0.240 RESID 92 (R): ----- 0.194 -0.416 -1.360 0.597 -0.334 RESID 93 (E): 4.270 0.071 -1.493 -1.498 0.733 0.239 RESID 94 (D): 1.946 0.027 -1.303 -1.368 0.144 0.447 RESID 95 (S): 1.227 0.169 -0.649 -0.804 1.806 0.686 RESID 96 (Q): 0.872 0.156 -0.440 -1.398 0.095 0.941 RESID 97 (R): 1.956 -0.009 ----- 1.381 1.230 0.391 RESID 98 (P): ----- 0.052 0.401 0.375 0.432 ----- RESID 99 (G): -2.803 ----- -1.102 0.414 ----- -0.009 RESID 100 (A): 1.030 0.198 ----- -0.861 0.267 0.465 RESID 101 (H): ----- -0.001 0.484 2.304 1.434 ----- RESID 102 (L): 1.357 -0.122 0.023 0.934 -0.346 0.490 RESID 103 (T): -2.451 0.121 0.424 -1.827 0.976 -0.330 RESID 104 (V): -4.730 0.001 -0.159 0.736 1.690 0.139 RESID 105 (K): -4.314 -0.093 -1.974 0.548 0.326 -0.120 RESID 106 (K): 2.302 0.115 -0.196 -0.275 0.914 -0.654 RESID 107 (I): -2.397 -0.198 0.425 -0.026 -1.151 0.206 RESID 108 (F): 0.285 0.039 0.012 0.621 -0.220 0.108 RESID 109 (V): 0.869 -0.335 0.063 0.380 -0.329 0.101 RESID 110 (G): 0.481 ----- 1.054 0.616 ----- 0.573 RESID 111 (G): -2.150 ----- ----- 1.363 ----- 0.053 RESID 116 (T): ----- -0.244 -0.314 -0.022 ----- ----- RESID 117 (E): 5.442 0.123 0.893 0.045 1.513 2.988 RESID 118 (E): -0.699 -0.383 1.285 0.920 -0.438 0.408 RESID 119 (H): -1.363 -0.008 -1.315 -0.816 -1.342 -0.607 RESID 120 (H): 0.729 -0.145 1.835 1.882 1.855 -0.875 RESID 121 (L): 1.214 -0.359 -0.515 0.251 1.289 -0.587 RESID 122 (R): 0.452 -0.292 -0.980 0.587 0.541 -0.208 RESID 123 (D): -1.249 -0.151 0.300 -0.226 -0.263 0.523 RESID 124 (Y): -4.102 0.058 0.039 0.681 0.754 -0.260 RESID 125 (F): -4.233 0.238 -0.110 2.124 0.015 -0.165 RESID 126 (E): 1.627 0.324 0.698 0.249 -0.844 0.667 RESID 127 (Q): 0.187 0.054 -0.997 -0.056 0.279 -0.508 RESID 128 (Y): -0.284 -0.014 0.289 -0.218 -0.105 0.199 RESID 129 (G): 5.250 ----- -1.807 0.198 ----- 0.163 RESID 130 (K): -3.032 -0.075 1.477 0.323 -0.087 -0.341 RESID 131 (I): 1.489 -0.514 -0.215 1.031 0.654 0.344 RESID 132 (E): 0.850 0.015 0.292 -0.514 0.706 0.462 RESID 133 (V): -1.561 0.105 -0.775 0.461 0.195 -0.114 RESID 134 (I): 2.294 0.165 -1.037 0.715 0.659 0.257 RESID 135 (E): 0.030 0.041 0.102 -0.957 1.753 0.124 RESID 136 (I): 1.802 -0.427 1.480 1.834 -0.847 0.280 RESID 137 (M): -2.012 0.082 1.314 2.101 -0.873 -0.492 RESID 138 (T): 1.387 0.065 -0.714 0.085 2.016 0.228 RESID 139 (D): -0.730 0.212 ----- -1.281 0.036 0.255 RESID 140 (R): ----- -0.126 0.280 ----- -0.465 ----- RESID 141 (G): 1.503 ----- -0.678 0.727 ----- 0.368 RESID 142 (S): -2.202 -0.004 1.244 -0.438 1.136 -0.610 RESID 143 (G): 4.145 ----- 0.042 0.105 ----- 0.513 RESID 144 (K): 1.913 -0.291 1.310 2.409 -1.052 0.248 RESID 145 (K): 2.090 -0.308 2.404 1.649 1.323 -0.333 RESID 146 (R): 0.256 -0.318 ----- 1.603 -2.485 0.369 RESID 147 (G): 2.358 ----- 0.218 -1.082 ----- -0.641 RESID 148 (F): -2.210 -0.025 -0.261 -0.553 1.551 -0.199 RESID 149 (A): 0.943 0.356 -0.021 -1.425 2.792 0.040 RESID 150 (F): -1.667 0.545 2.003 -1.010 -1.007 -0.124 RESID 151 (V): 0.846 0.069 -0.774 0.512 -0.228 -0.201 RESID 152 (T): -0.417 0.111 0.394 0.085 0.147 0.493 RESID 153 (F): 0.554 0.150 -1.230 0.753 -0.035 0.025 RESID 154 (D): -2.237 -0.124 0.539 -0.055 0.155 -0.827 RESID 155 (D): -0.706 0.057 0.798 0.153 0.354 0.830 RESID 156 (H): 1.847 -0.297 0.733 1.377 -0.131 0.314 RESID 157 (D): 2.289 -0.078 -0.083 -0.757 0.540 0.319 RESID 158 (S): 0.733 -0.144 -1.239 0.818 0.638 -0.537 RESID 159 (V): -3.042 -0.576 -0.251 0.630 -0.124 -0.727 RESID 160 (D): -0.932 -0.091 -0.167 0.213 -0.582 -0.326 RESID 161 (K): -2.267 -0.006 -0.324 -0.753 0.674 -0.248 RESID 162 (I): 2.418 -0.527 1.122 0.683 1.117 0.286 RESID 163 (V): -7.045 0.068 -0.019 -0.640 -0.432 0.027 RESID 164 (I): 0.246 0.122 -0.091 -0.348 -0.020 -0.278 RESID 165 (Q): 3.102 -0.008 -0.309 0.401 1.098 -0.227 RESID 166 (K): -1.256 0.058 -0.008 0.548 0.065 -0.703 RESID 167 (Y): 0.176 0.114 -0.067 -0.704 -1.597 0.140 RESID 168 (H): 2.130 -0.480 0.123 0.164 0.540 -0.420 RESID 169 (T): 3.963 -0.190 0.220 -0.001 -0.952 0.013 RESID 170 (V): 1.769 -0.221 2.479 0.800 -0.335 -0.350 RESID 171 (N): 1.908 -0.199 -0.752 -0.798 -0.104 0.514 RESID 172 (G): -1.604 ----- -0.212 -0.009 ----- 0.106 RESID 173 (H): 1.293 0.109 ----- -0.109 0.294 -0.039 RESID 174 (N): 0.585 -0.492 0.001 0.989 -1.268 0.137 RESID 175 (C): 1.966 0.038 0.544 2.619 -1.841 -0.095 RESID 176 (E): 3.084 -0.019 -0.089 -0.267 0.143 -0.810 RESID 177 (V): 2.418 -0.023 1.453 0.695 -1.910 -0.252 RESID 178 (R): 2.819 0.135 0.919 -1.060 1.654 0.496 RESID 179 (K): 0.026 -0.183 -0.176 2.453 1.470 0.670 RESID 180 (A): -2.232 -0.186 -0.177 0.432 -1.554 -0.278 RESID 181 (L): 0.232 -0.162 ----- 1.162 0.071 -0.370 RESID 182 (S): ----- 0.044 ----- 0.211 -0.162 ----- RESID 183 (K): ----- 0.100 -1.040 -0.938 0.291 ----- RESID 184 (Q): 2.263 0.143 -1.222 -2.237 0.500 0.624 RESID 185 (E): 1.849 0.056 -1.827 -1.835 1.177 0.588 RESID 186 (M): 2.556 0.141 -1.959 -2.723 0.311 -0.335 RESID 187 (A): 4.881 0.118 -0.615 -1.399 -0.516 0.003 RESID 188 (S): 3.378 0.398 -0.312 -2.759 2.309 -0.304 RESID 189 (A): 1.192 0.170 ----- -0.886 -0.089 0.234 DATA CS_STAT_INFO N RMS: 2.449 ppm Count: 169 Average Difference: 0.009 +/- 2.456 ppm DATA CS_STAT_INFO HA RMS: 0.263 ppm Count: 195 Average Difference: 0.041 +/- 0.260 ppm DATA CS_STAT_INFO C RMS: 1.010 ppm Count: 165 Average Difference: -0.060 +/- 1.011 ppm DATA CS_STAT_INFO CA RMS: 1.106 ppm Count: 180 Average Difference: -0.118 +/- 1.102 ppm DATA CS_STAT_INFO CB RMS: 1.024 ppm Count: 165 Average Difference: -0.105 +/- 1.021 ppm DATA CS_STAT_INFO HN RMS: 0.486 ppm Count: 170 Average Difference: -0.038 +/- 0.486 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 5 (E): N 122.509 122.509 124.647 -2.138 RESID 5 (E): HA 4.345 4.345 4.538 -0.193 RESID 5 (E): C 176.240 176.240 175.528 0.712 RESID 5 (E): CA 56.190 56.190 56.032 0.158 RESID 5 (E): CB 30.611 30.611 31.516 -0.905 RESID 5 (E): H 8.321 8.321 8.641 -0.320 RESID 6 (S): N 118.728 118.728 120.531 -1.803 RESID 6 (S): HA 4.342 4.342 4.913 -0.571 RESID 6 (S): CA 56.305 56.305 56.473 -0.168 RESID 6 (S): CB 63.241 63.241 63.469 -0.228 RESID 6 (S): H 8.349 8.349 8.511 -0.162 RESID 7 (P): HA 4.427 4.427 4.548 -0.121 RESID 7 (P): C 177.027 177.027 176.589 0.438 RESID 7 (P): CA 63.271 63.271 62.271 1.000 RESID 7 (P): CB 32.111 32.111 32.988 -0.877 RESID 8 (K): N 121.819 121.819 117.623 4.196 RESID 8 (K): HA 4.290 4.290 4.323 -0.033 RESID 8 (K): C 177.015 177.015 176.112 0.903 RESID 8 (K): CA 56.455 56.455 56.882 -0.427 RESID 8 (K): CB 33.341 33.341 32.250 1.091 RESID 8 (K): H 8.445 8.445 8.653 -0.208 RESID 9 (E): N 121.243 121.243 121.948 -0.705 RESID 9 (E): HA 4.606 4.606 4.579 0.027 RESID 9 (E): CA 54.480 54.480 54.408 0.072 RESID 9 (E): CB 29.572 29.572 29.326 0.246 RESID 9 (E): H 8.313 8.313 7.999 0.314 RESID 10 (P): HA 4.335 4.335 4.417 -0.082 RESID 10 (P): C 177.491 177.491 177.852 -0.361 RESID 10 (P): CA 63.587 63.587 62.464 1.123 RESID 10 (P): CB 32.374 32.374 33.053 -0.680 RESID 11 (E): N 123.071 123.071 120.523 2.548 RESID 11 (E): HA 3.686 3.686 3.895 -0.209 RESID 11 (E): C 177.984 177.984 177.951 0.033 RESID 11 (E): CA 59.651 59.651 59.576 0.075 RESID 11 (E): CB 29.819 29.819 28.956 0.863 RESID 11 (E): H 8.692 8.692 8.791 -0.099 RESID 12 (Q): N 116.079 116.079 115.054 1.025 RESID 12 (Q): HA 3.979 3.979 4.196 -0.217 RESID 12 (Q): C 177.579 177.579 176.702 0.877 RESID 12 (Q): CA 58.526 58.526 58.071 0.455 RESID 12 (Q): CB 28.112 28.112 28.382 -0.270 RESID 12 (Q): H 8.647 8.647 8.319 0.328 RESID 13 (L): N 116.530 116.530 118.193 -1.663 RESID 13 (L): HA 4.264 4.264 4.454 -0.190 RESID 13 (L): C 177.080 177.080 177.216 -0.136 RESID 13 (L): CA 55.945 55.945 55.524 0.421 RESID 13 (L): CB 42.317 42.317 42.694 -0.377 RESID 13 (L): H 7.471 7.471 7.689 -0.218 RESID 14 (R): N 116.981 116.981 114.080 2.901 RESID 14 (R): HA 4.417 4.417 4.549 -0.132 RESID 14 (R): C 172.996 172.996 175.818 -2.822 RESID 14 (R): CA 56.067 56.067 55.645 0.422 RESID 14 (R): CB 29.944 29.944 31.357 -1.413 RESID 14 (R): H 7.576 7.576 7.493 0.083 RESID 15 (K): N 119.990 119.990 122.308 -2.318 RESID 15 (K): HA 5.198 5.198 5.129 0.069 RESID 15 (K): CA 55.301 55.301 55.619 -0.318 RESID 15 (K): CB 35.888 35.888 35.377 0.511 RESID 15 (K): H 6.946 6.946 7.771 -0.825 RESID 16 (L): N 126.081 126.081 124.323 1.758 RESID 16 (L): HA 5.016 5.016 5.299 -0.283 RESID 16 (L): C 176.309 176.309 175.420 0.889 RESID 16 (L): CA 53.334 53.334 53.347 -0.013 RESID 16 (L): CB 45.062 45.062 45.925 -0.862 RESID 16 (L): H 9.605 9.605 8.983 0.622 RESID 17 (F): N 123.569 123.569 125.904 -2.335 RESID 17 (F): HA 4.585 4.585 5.223 -0.638 RESID 17 (F): C 174.362 174.362 174.143 0.219 RESID 17 (F): CA 57.153 57.153 55.690 1.463 RESID 17 (F): CB 40.603 40.603 40.728 -0.125 RESID 17 (F): H 9.023 9.023 9.436 -0.413 RESID 18 (I): N 126.932 126.932 128.651 -1.719 RESID 18 (I): HA 4.029 4.029 4.146 -0.117 RESID 18 (I): C 173.832 173.832 174.847 -1.015 RESID 18 (I): CA 59.156 59.156 58.227 0.929 RESID 18 (I): CB 36.909 36.909 36.304 0.605 RESID 18 (I): H 8.486 8.486 8.565 -0.079 RESID 19 (G): N 112.953 112.953 112.704 0.249 RESID 19 (G): C 174.426 174.426 173.858 0.568 RESID 19 (G): CA 43.611 43.611 43.100 0.511 RESID 19 (G): H 7.948 7.948 8.647 -0.699 RESID 20 (G): N 107.584 107.584 110.480 -2.896 RESID 20 (G): C 175.563 175.563 174.461 1.102 RESID 20 (G): CA 46.530 46.530 45.109 1.421 RESID 20 (G): H 8.542 8.542 8.118 0.424 RESID 21 (L): N 115.232 115.232 120.303 -5.071 RESID 21 (L): HA 4.025 4.025 4.138 -0.113 RESID 21 (L): C 179.121 179.121 176.559 2.562 RESID 21 (L): CA 54.192 54.192 54.578 -0.386 RESID 21 (L): CB 42.892 42.892 42.570 0.322 RESID 21 (L): H 7.472 7.472 7.812 -0.340 RESID 22 (S): N 114.737 114.737 114.234 0.503 RESID 22 (S): HA 4.125 4.125 4.338 -0.213 RESID 22 (S): C 177.842 177.842 175.437 2.405 RESID 22 (S): CA 57.635 57.635 57.123 0.512 RESID 22 (S): CB 63.106 63.106 64.667 -1.561 RESID 22 (S): H 9.136 9.136 8.095 1.041 RESID 23 (F): N 128.194 128.194 118.405 9.789 RESID 23 (F): HA 4.307 4.307 4.550 -0.243 RESID 23 (F): C 175.626 175.626 176.658 -1.032 RESID 23 (F): CA 60.205 60.205 59.463 0.742 RESID 23 (F): CB 37.570 37.570 38.834 -1.264 RESID 23 (F): H 9.034 9.034 8.665 0.369 RESID 24 (E): N 116.093 116.093 115.729 0.364 RESID 24 (E): HA 4.255 4.255 4.609 -0.354 RESID 24 (E): C 177.429 177.429 175.295 2.134 RESID 24 (E): CA 56.522 56.522 55.180 1.342 RESID 24 (E): CB 29.980 29.980 30.538 -0.558 RESID 24 (E): H 8.295 8.295 8.494 -0.199 RESID 25 (T): N 118.836 118.836 118.560 0.276 RESID 25 (T): HA 4.091 4.091 4.245 -0.154 RESID 25 (T): C 174.238 174.238 173.984 0.254 RESID 25 (T): CA 64.862 64.862 63.538 1.323 RESID 25 (T): CB 68.584 68.584 69.130 -0.546 RESID 25 (T): H 7.280 7.280 7.414 -0.134 RESID 26 (T): N 119.434 119.434 117.428 2.006 RESID 26 (T): HA 4.484 4.484 4.548 -0.064 RESID 26 (T): C 174.563 174.563 175.508 -0.945 RESID 26 (T): CA 59.361 59.361 59.492 -0.131 RESID 26 (T): CB 72.727 72.727 71.233 1.494 RESID 26 (T): H 8.447 8.447 8.231 0.216 RESID 27 (D): N 120.342 120.342 123.230 -2.888 RESID 27 (D): HA 3.920 3.920 4.258 -0.338 RESID 27 (D): C 178.347 178.347 177.869 0.478 RESID 27 (D): CA 58.148 58.148 57.328 0.820 RESID 27 (D): CB 39.954 39.954 40.332 -0.378 RESID 27 (D): H 8.794 8.794 8.943 -0.149 RESID 28 (E): N 116.494 116.494 119.116 -2.622 RESID 28 (E): HA 3.993 3.993 4.104 -0.111 RESID 28 (E): C 178.987 178.987 178.805 0.182 RESID 28 (E): CA 60.281 60.281 59.258 1.023 RESID 28 (E): CB 29.193 29.193 28.982 0.211 RESID 28 (E): H 8.444 8.444 8.857 -0.413 RESID 29 (S): N 120.532 120.532 116.698 3.834 RESID 29 (S): HA 4.333 4.333 4.336 -0.003 RESID 29 (S): C 178.125 178.125 176.532 1.593 RESID 29 (S): CA 61.720 61.720 61.514 0.206 RESID 29 (S): H 8.384 8.384 7.638 0.746 RESID 30 (L): N 126.754 126.754 124.354 2.400 RESID 30 (L): HA 4.080 4.080 4.210 -0.130 RESID 30 (L): C 178.341 178.341 177.652 0.689 RESID 30 (L): CA 58.073 58.073 57.865 0.208 RESID 30 (L): CB 42.524 42.524 41.713 0.811 RESID 30 (L): H 8.487 8.487 8.360 0.127 RESID 31 (R): N 121.192 121.192 119.601 1.591 RESID 31 (R): HA 3.863 3.863 3.867 -0.004 RESID 31 (R): C 177.765 177.765 178.304 -0.539 RESID 31 (R): CA 59.706 59.706 60.088 -0.382 RESID 31 (R): CB 30.648 30.648 30.056 0.592 RESID 31 (R): H 7.980 7.980 8.540 -0.560 RESID 32 (S): N 112.868 112.868 113.529 -0.661 RESID 32 (S): HA 4.104 4.104 4.223 -0.119 RESID 32 (S): C 176.416 176.416 176.067 0.349 RESID 32 (S): CA 61.437 61.437 61.797 -0.360 RESID 32 (S): CB 62.933 62.933 62.846 0.086 RESID 32 (S): H 8.295 8.295 8.131 0.164 RESID 33 (H): N 115.910 115.910 120.914 -5.004 RESID 33 (H): HA 4.346 4.346 4.374 -0.028 RESID 33 (H): C 177.510 177.510 177.931 -0.421 RESID 33 (H): CA 60.373 60.373 59.745 0.628 RESID 33 (H): CB 30.776 30.776 30.461 0.315 RESID 33 (H): H 7.406 7.406 7.833 -0.427 RESID 34 (F): N 113.562 113.562 118.968 -5.406 RESID 34 (F): HA 4.526 4.526 4.772 -0.246 RESID 34 (F): C 179.061 179.061 178.447 0.614 RESID 34 (F): CA 64.104 64.104 61.755 2.349 RESID 34 (F): CB 38.379 38.379 39.092 -0.713 RESID 34 (F): H 8.227 8.227 8.469 -0.242 RESID 35 (E): N 124.490 124.490 120.405 4.085 RESID 35 (E): HA 4.962 4.962 4.498 0.464 RESID 35 (E): C 176.476 176.476 177.608 -1.132 RESID 35 (E): CA 57.950 57.950 58.304 -0.354 RESID 35 (E): CB 28.690 28.690 29.301 -0.611 RESID 35 (E): H 9.219 9.219 8.629 0.590 RESID 36 (Q): N 116.596 116.596 117.324 -0.728 RESID 36 (Q): HA 3.706 3.706 3.939 -0.233 RESID 36 (Q): C 176.486 176.486 177.403 -0.917 RESID 36 (Q): CA 58.206 58.206 57.766 0.440 RESID 36 (Q): CB 27.731 27.731 28.158 -0.427 RESID 36 (Q): H 7.011 7.011 7.500 -0.489 RESID 37 (W): N 114.690 114.690 117.060 -2.370 RESID 37 (W): HA 4.481 4.481 4.862 -0.381 RESID 37 (W): C 173.662 173.662 176.508 -2.846 RESID 37 (W): CA 61.557 61.557 58.323 3.234 RESID 37 (W): CB 29.074 29.074 31.400 -2.326 RESID 37 (W): H 7.017 7.017 7.810 -0.793 RESID 38 (G): N 105.060 105.060 105.372 -0.312 RESID 38 (G): C 171.596 171.596 172.514 -0.918 RESID 38 (G): CA 45.545 45.545 45.622 -0.077 RESID 38 (G): H 7.294 7.294 7.750 -0.456 RESID 39 (T): N 117.179 117.179 120.335 -3.156 RESID 39 (T): HA 4.231 4.231 4.321 -0.090 RESID 39 (T): C 173.760 173.760 174.408 -0.648 RESID 39 (T): CA 62.904 62.904 64.518 -1.614 RESID 39 (T): CB 69.813 69.813 69.145 0.668 RESID 39 (T): H 8.770 8.770 8.642 0.128 RESID 40 (L): N 126.702 126.702 128.921 -2.219 RESID 40 (L): HA 4.943 4.943 4.539 0.404 RESID 40 (L): C 178.358 178.358 177.777 0.581 RESID 40 (L): CA 52.969 52.969 54.465 -1.496 RESID 40 (L): CB 41.893 41.893 42.556 -0.663 RESID 40 (L): H 8.831 8.831 8.769 0.062 RESID 41 (T): N 117.175 117.175 114.324 2.851 RESID 41 (T): HA 4.197 4.197 4.354 -0.157 RESID 41 (T): C 175.050 175.050 174.925 0.125 RESID 41 (T): CA 62.668 62.668 62.946 -0.278 RESID 41 (T): CB 67.618 67.618 69.929 -2.311 RESID 41 (T): H 8.926 8.926 9.088 -0.162 RESID 42 (D): N 118.764 118.764 121.408 -2.644 RESID 42 (D): HA 4.620 4.620 4.831 -0.211 RESID 42 (D): C 174.637 174.637 173.619 1.018 RESID 42 (D): CA 54.235 54.235 54.467 -0.232 RESID 42 (D): CB 44.253 44.253 44.052 0.201 RESID 42 (D): H 7.513 7.513 7.962 -0.449 RESID 43 (C): N 123.632 123.632 122.042 1.590 RESID 43 (C): HA 4.842 4.842 5.355 -0.513 RESID 43 (C): C 171.885 171.885 172.558 -0.673 RESID 43 (C): CA 59.376 59.376 57.718 1.658 RESID 43 (C): CB 26.377 26.377 30.225 -3.848 RESID 43 (C): H 8.436 8.436 8.548 -0.112 RESID 44 (V): N 126.787 126.787 127.063 -0.276 RESID 44 (V): HA 4.576 4.576 4.426 0.150 RESID 44 (V): C 173.371 173.371 173.593 -0.222 RESID 44 (V): CA 60.151 60.151 61.120 -0.969 RESID 44 (V): CB 36.424 36.424 36.220 0.204 RESID 44 (V): H 8.737 8.737 8.968 -0.231 RESID 45 (V): N 125.522 125.522 128.498 -2.976 RESID 45 (V): HA 3.711 3.711 4.027 -0.316 RESID 45 (V): C 176.674 176.674 175.221 1.453 RESID 45 (V): CA 62.509 62.509 62.599 -0.090 RESID 45 (V): CB 33.175 33.175 32.124 1.051 RESID 45 (V): H 8.269 8.269 8.521 -0.252 RESID 46 (M): N 126.833 126.833 128.184 -1.351 RESID 46 (M): HA 4.441 4.441 4.380 0.061 RESID 46 (M): C 175.413 175.413 174.873 0.540 RESID 46 (M): CA 54.852 54.852 54.217 0.635 RESID 46 (M): CB 30.454 30.454 29.703 0.751 RESID 46 (M): H 8.445 8.445 8.270 0.175 RESID 47 (R): N 120.697 120.697 123.313 -2.616 RESID 47 (R): HA 4.838 4.838 4.722 0.116 RESID 47 (R): CA 54.308 54.308 54.479 -0.171 RESID 47 (R): CB 34.048 34.048 32.269 1.779 RESID 47 (R): H 8.308 8.308 7.908 0.400 RESID 48 (D): N 125.146 125.146 121.286 3.860 RESID 48 (D): HA 4.686 4.686 4.874 -0.188 RESID 48 (D): C 176.046 176.046 176.361 -0.315 RESID 48 (D): CA 52.106 52.106 51.797 0.309 RESID 48 (D): CB 42.878 42.878 41.920 0.958 RESID 48 (D): H 8.577 8.577 8.320 0.257 RESID 49 (P): HA 4.310 4.310 4.213 0.097 RESID 49 (P): C 177.166 177.166 178.045 -0.879 RESID 49 (P): CA 64.584 64.584 65.077 -0.493 RESID 49 (P): CB 32.136 32.136 32.079 0.057 RESID 50 (N): N 115.474 115.474 117.087 -1.613 RESID 50 (N): HA 4.723 4.723 4.707 0.016 RESID 50 (N): C 176.642 176.642 177.374 -0.732 RESID 50 (N): CA 55.444 55.444 55.902 -0.458 RESID 50 (N): CB 39.455 39.455 39.483 -0.027 RESID 50 (N): H 8.560 8.560 8.315 0.245 RESID 51 (T): N 108.788 108.788 114.004 -5.216 RESID 51 (T): HA 4.264 4.264 4.409 -0.145 RESID 51 (T): C 176.018 176.018 174.518 1.500 RESID 51 (T): CA 62.063 62.063 62.807 -0.744 RESID 51 (T): CB 70.768 70.768 69.752 1.016 RESID 51 (T): H 8.277 8.277 8.954 -0.677 RESID 52 (K): N 114.615 114.615 117.246 -2.631 RESID 52 (K): HA 3.917 3.917 4.048 -0.131 RESID 52 (K): C 175.376 175.376 174.986 0.390 RESID 52 (K): CA 57.902 57.902 56.916 0.986 RESID 52 (K): CB 29.293 29.293 29.776 -0.483 RESID 52 (K): H 8.091 8.091 8.064 0.027 RESID 53 (R): N 120.395 120.395 117.644 2.751 RESID 53 (R): HA 4.169 4.169 4.580 -0.411 RESID 53 (R): C 176.619 176.619 176.762 -0.143 RESID 53 (R): CA 56.233 56.233 53.605 2.628 RESID 53 (R): CB 31.045 31.045 31.274 -0.229 RESID 53 (R): H 7.847 7.847 7.609 0.238 RESID 54 (S): N 116.987 116.987 117.709 -0.722 RESID 54 (S): HA 4.186 4.186 4.348 -0.162 RESID 54 (S): C 175.755 175.755 175.527 0.228 RESID 54 (S): CA 58.559 58.559 58.551 0.008 RESID 54 (S): CB 63.922 63.922 63.751 0.171 RESID 54 (S): H 8.810 8.810 8.284 0.526 RESID 55 (R): N 123.427 123.427 128.307 -4.880 RESID 55 (R): HA 4.403 4.403 4.326 0.077 RESID 55 (R): C 177.962 177.962 176.897 1.065 RESID 55 (R): CA 56.096 56.096 56.207 -0.111 RESID 55 (R): CB 31.294 31.294 30.184 1.110 RESID 55 (R): H 8.976 8.976 8.620 0.356 RESID 56 (G): N 107.308 107.308 106.744 0.564 RESID 56 (G): C 171.856 171.856 173.560 -1.704 RESID 56 (G): CA 45.669 45.669 45.049 0.620 RESID 56 (G): H 9.375 9.375 7.968 1.407 RESID 57 (F): N 112.537 112.537 115.148 -2.611 RESID 57 (F): HA 5.201 5.201 5.401 -0.200 RESID 57 (F): C 172.646 172.646 173.005 -0.359 RESID 57 (F): CA 54.918 54.918 55.439 -0.521 RESID 57 (F): CB 41.743 41.743 40.928 0.815 RESID 57 (F): H 7.044 7.044 7.076 -0.032 RESID 58 (G): N 106.816 106.816 106.265 0.551 RESID 58 (G): C 169.931 169.931 171.188 -1.257 RESID 58 (G): CA 45.304 45.304 44.501 0.803 RESID 58 (G): H 8.345 8.345 8.194 0.151 RESID 59 (F): N 115.179 115.179 115.318 -0.139 RESID 59 (F): HA 5.645 5.645 5.601 0.044 RESID 59 (F): C 174.929 174.929 174.174 0.755 RESID 59 (F): CA 56.541 56.541 56.228 0.313 RESID 59 (F): CB 43.984 43.984 43.889 0.095 RESID 59 (F): H 8.903 8.903 8.619 0.284 RESID 60 (V): N 115.310 115.310 116.650 -1.340 RESID 60 (V): HA 4.540 4.540 4.784 -0.244 RESID 60 (V): C 173.246 173.246 175.052 -1.806 RESID 60 (V): CA 59.421 59.421 60.440 -1.019 RESID 60 (V): CB 34.678 34.678 33.300 1.379 RESID 60 (V): H 8.569 8.569 9.086 -0.517 RESID 61 (T): N 120.158 120.158 123.979 -3.821 RESID 61 (T): HA 5.068 5.068 4.805 0.263 RESID 61 (T): C 173.985 173.985 174.028 -0.043 RESID 61 (T): CA 61.033 61.033 62.310 -1.277 RESID 61 (T): CB 70.114 70.114 69.340 0.774 RESID 61 (T): H 8.180 8.180 8.938 -0.758 RESID 62 (Y): N 125.280 125.280 127.266 -1.986 RESID 62 (Y): HA 5.357 5.357 4.713 0.644 RESID 62 (Y): C 176.696 176.696 177.025 -0.329 RESID 62 (Y): CA 58.297 58.297 59.121 -0.824 RESID 62 (Y): CB 42.217 42.217 39.967 2.250 RESID 62 (Y): H 8.407 8.407 8.992 -0.585 RESID 63 (A): N 121.648 121.648 122.806 -1.158 RESID 63 (A): HA 4.052 4.052 4.265 -0.213 RESID 63 (A): C 178.252 178.252 177.288 0.964 RESID 63 (A): CA 55.269 55.269 54.575 0.694 RESID 63 (A): CB 19.068 19.068 19.419 -0.351 RESID 63 (A): H 8.749 8.749 9.040 -0.291 RESID 64 (T): N 105.238 105.238 110.945 -5.707 RESID 64 (T): HA 4.902 4.902 4.748 0.154 RESID 64 (T): C 174.667 174.667 174.629 0.038 RESID 64 (T): CA 59.184 59.184 60.858 -1.674 RESID 64 (T): CB 73.193 73.193 72.459 0.734 RESID 64 (T): H 7.992 7.992 7.456 0.536 RESID 65 (V): N 120.939 120.939 123.046 -2.107 RESID 65 (V): HA 3.670 3.670 3.783 -0.113 RESID 65 (V): C 177.446 177.446 177.031 0.415 RESID 65 (V): CA 65.535 65.535 65.140 0.395 RESID 65 (V): CB 31.538 31.538 32.097 -0.559 RESID 65 (V): H 8.968 8.968 9.291 -0.323 RESID 66 (E): N 120.818 120.818 118.936 1.882 RESID 66 (E): HA 4.045 4.045 3.931 0.114 RESID 66 (E): C 180.056 180.056 178.622 1.434 RESID 66 (E): CA 60.430 60.430 60.020 0.410 RESID 66 (E): CB 28.909 28.909 28.850 0.059 RESID 66 (E): H 8.686 8.686 8.770 -0.084 RESID 67 (E): N 120.729 120.729 118.156 2.573 RESID 67 (E): HA 3.853 3.853 4.025 -0.172 RESID 67 (E): C 177.040 177.040 178.706 -1.666 RESID 67 (E): CA 59.391 59.391 58.778 0.613 RESID 67 (E): CB 29.590 29.590 28.957 0.633 RESID 67 (E): H 7.487 7.487 7.462 0.025 RESID 68 (V): N 118.408 118.408 119.587 -1.179 RESID 68 (V): HA 3.165 3.165 3.109 0.056 RESID 68 (V): C 178.293 178.293 177.620 0.673 RESID 68 (V): CA 66.391 66.391 66.517 -0.126 RESID 68 (V): CB 31.092 31.092 31.743 -0.651 RESID 68 (V): H 6.882 6.882 7.045 -0.163 RESID 69 (D): N 119.356 119.356 119.939 -0.583 RESID 69 (D): HA 4.128 4.128 4.268 -0.140 RESID 69 (D): C 178.765 178.765 178.014 0.751 RESID 69 (D): CA 57.394 57.394 57.351 0.043 RESID 69 (D): CB 39.879 39.879 40.644 -0.765 RESID 69 (D): H 8.109 8.109 7.680 0.429 RESID 70 (A): N 123.031 123.031 121.350 1.681 RESID 70 (A): HA 4.070 4.070 4.030 0.040 RESID 70 (A): C 180.518 180.518 179.394 1.124 RESID 70 (A): CA 55.209 55.209 55.224 -0.015 RESID 70 (A): CB 18.104 18.104 18.294 -0.190 RESID 70 (A): H 7.736 7.736 7.811 -0.075 RESID 71 (A): N 121.446 121.446 119.004 2.442 RESID 71 (A): HA 3.034 3.034 3.862 -0.828 RESID 71 (A): C 182.248 182.248 179.754 2.494 RESID 71 (A): CA 55.251 55.251 54.485 0.766 RESID 71 (A): CB 17.976 17.976 18.422 -0.446 RESID 71 (A): H 8.101 8.101 7.119 0.982 RESID 72 (M): N 118.027 118.027 117.554 0.473 RESID 72 (M): HA 4.430 4.430 4.296 0.134 RESID 72 (M): C 179.409 179.409 178.610 0.799 RESID 72 (M): CA 56.379 56.379 57.203 -0.824 RESID 72 (M): CB 30.498 30.498 31.980 -1.482 RESID 72 (M): H 8.681 8.681 8.209 0.472 RESID 73 (N): N 119.415 119.415 116.910 2.505 RESID 73 (N): HA 4.627 4.627 4.614 0.013 RESID 73 (N): C 175.014 175.014 176.304 -1.290 RESID 73 (N): CA 54.323 54.323 55.024 -0.701 RESID 73 (N): CB 38.468 38.468 38.383 0.085 RESID 73 (N): H 8.096 8.096 8.558 -0.462 RESID 74 (A): N 122.253 122.253 121.488 0.765 RESID 74 (A): HA 4.299 4.299 4.223 0.076 RESID 74 (A): C 175.305 175.305 177.194 -1.889 RESID 74 (A): CA 51.273 51.273 51.592 -0.319 RESID 74 (A): CB 18.922 18.922 18.804 0.118 RESID 74 (A): H 6.966 6.966 7.288 -0.322 RESID 75 (R): N 116.833 116.833 120.106 -3.273 RESID 75 (R): HA 3.608 3.608 4.095 -0.487 RESID 75 (R): CA 55.086 55.086 55.550 -0.464 RESID 75 (R): CB 30.199 30.199 29.946 0.253 RESID 75 (R): H 6.749 6.749 7.149 -0.400 RESID 76 (P): HA 4.434 4.434 4.499 -0.065 RESID 76 (P): C 175.590 175.590 175.710 -0.120 RESID 76 (P): CA 61.614 61.614 62.391 -0.777 RESID 76 (P): CB 34.982 34.982 32.850 2.132 RESID 77 (H): N 122.039 122.039 118.076 3.963 RESID 77 (H): HA 4.559 4.559 4.851 -0.292 RESID 77 (H): C 173.137 173.137 174.218 -1.081 RESID 77 (H): CA 56.231 56.231 55.638 0.593 RESID 77 (H): CB 32.909 32.909 33.751 -0.842 RESID 77 (H): H 9.384 9.384 8.401 0.983 RESID 78 (K): N 125.607 125.607 123.827 1.780 RESID 78 (K): HA 4.939 4.939 5.217 -0.278 RESID 78 (K): C 174.858 174.858 174.012 0.846 RESID 78 (K): CA 54.755 54.755 55.595 -0.840 RESID 78 (K): CB 33.475 33.475 34.412 -0.937 RESID 78 (K): H 8.485 8.485 8.709 -0.224 RESID 79 (V): N 124.596 124.596 124.617 -0.021 RESID 79 (V): HA 3.955 3.955 3.979 -0.024 RESID 79 (V): C 176.295 176.295 175.240 1.055 RESID 79 (V): CA 60.737 60.737 60.225 0.512 RESID 79 (V): CB 33.249 33.249 34.423 -1.174 RESID 79 (V): H 8.581 8.581 8.059 0.522 RESID 80 (D): N 128.668 128.668 127.247 1.421 RESID 80 (D): HA 4.228 4.228 4.315 -0.087 RESID 80 (D): C 175.744 175.744 175.928 -0.184 RESID 80 (D): CA 55.882 55.882 54.963 0.919 RESID 80 (D): CB 39.692 39.692 40.518 -0.826 RESID 80 (D): H 9.553 9.553 9.032 0.521 RESID 81 (G): N 101.527 101.527 103.687 -2.160 RESID 81 (G): C 173.560 173.560 173.752 -0.192 RESID 81 (G): CA 45.445 45.445 45.432 0.013 RESID 81 (G): H 8.488 8.488 8.480 0.008 RESID 82 (R): N 120.493 120.493 119.822 0.671 RESID 82 (R): HA 4.640 4.640 4.629 0.011 RESID 82 (R): C 174.512 174.512 174.405 0.107 RESID 82 (R): CA 53.161 53.161 54.542 -1.381 RESID 82 (R): CB 32.507 32.507 33.292 -0.785 RESID 82 (R): H 7.555 7.555 7.472 0.083 RESID 83 (V): N 124.855 124.855 126.823 -1.968 RESID 83 (V): HA 4.501 4.501 4.734 -0.233 RESID 83 (V): C 176.701 176.701 174.809 1.892 RESID 83 (V): CA 63.290 63.290 61.467 1.823 RESID 83 (V): CB 30.867 30.867 33.285 -2.417 RESID 83 (V): H 8.633 8.633 8.572 0.061 RESID 84 (V): N 122.944 122.944 125.431 -2.487 RESID 84 (V): HA 4.667 4.667 4.858 -0.191 RESID 84 (V): C 174.969 174.969 174.421 0.548 RESID 84 (V): CA 59.499 59.499 58.913 0.586 RESID 84 (V): CB 32.761 32.761 34.477 -1.716 RESID 84 (V): H 8.391 8.391 8.639 -0.248 RESID 85 (E): N 120.907 120.907 122.676 -1.769 RESID 85 (E): HA 5.087 5.087 4.972 0.115 RESID 85 (E): CA 52.949 52.949 52.445 0.504 RESID 85 (E): CB 31.367 31.367 30.927 0.440 RESID 85 (E): H 8.681 8.681 9.027 -0.346 RESID 86 (P): HA 5.383 5.383 4.792 0.591 RESID 86 (P): C 175.908 175.908 176.566 -0.658 RESID 86 (P): CA 61.444 61.444 62.202 -0.758 RESID 86 (P): CB 32.657 32.657 32.383 0.274 RESID 87 (K): N 121.252 121.252 121.978 -0.726 RESID 87 (K): HA 4.688 4.688 5.039 -0.351 RESID 87 (K): C 175.676 175.676 175.965 -0.289 RESID 87 (K): CA 55.101 55.101 54.008 1.093 RESID 87 (K): CB 36.608 36.608 36.465 0.143 RESID 87 (K): H 9.397 9.397 8.801 0.596 RESID 88 (R): N 123.272 123.272 121.485 1.787 RESID 88 (R): HA 4.375 4.375 4.470 -0.095 RESID 88 (R): C 177.011 177.011 176.764 0.247 RESID 88 (R): CA 57.209 57.209 55.929 1.280 RESID 88 (R): CB 30.452 30.452 30.569 -0.117 RESID 88 (R): H 8.940 8.940 8.988 -0.048 RESID 89 (A): N 126.260 126.260 131.930 -5.670 RESID 89 (A): HA 4.259 4.259 4.625 -0.366 RESID 89 (A): C 177.452 177.452 176.435 1.017 RESID 89 (A): CA 53.712 53.712 52.285 1.427 RESID 89 (A): CB 18.824 18.824 18.423 0.401 RESID 89 (A): H 8.424 8.424 8.241 0.183 RESID 90 (V): N 115.835 115.835 124.769 -8.934 RESID 90 (V): HA 4.182 4.182 3.989 0.193 RESID 90 (V): C 175.397 175.397 176.025 -0.628 RESID 90 (V): CA 61.516 61.516 62.116 -0.600 RESID 90 (V): CB 33.448 33.448 33.395 0.053 RESID 90 (V): H 7.892 7.892 7.537 0.355 RESID 91 (S): N 119.224 119.224 120.774 -1.550 RESID 91 (S): HA 4.420 4.420 4.299 0.121 RESID 91 (S): CA 57.888 57.888 59.720 -1.832 RESID 91 (S): CB 63.788 63.788 63.670 0.118 RESID 91 (S): H 8.327 8.327 8.632 -0.305 RESID 92 (R): HA 4.231 4.231 4.027 0.204 RESID 92 (R): C 176.651 176.651 178.326 -1.675 RESID 92 (R): CA 56.671 56.671 58.797 -2.126 RESID 92 (R): CB 30.776 30.776 29.849 0.927 RESID 92 (R): H 8.425 8.425 8.910 -0.485 RESID 93 (E): N 121.483 121.483 117.958 3.525 RESID 93 (E): HA 4.181 4.181 4.046 0.135 RESID 93 (E): C 176.605 176.605 177.675 -1.070 RESID 93 (E): CA 57.185 57.185 58.952 -1.767 RESID 93 (E): CB 30.015 30.015 28.902 1.113 RESID 93 (E): H 8.503 8.503 8.539 -0.036 RESID 94 (D): N 121.305 121.305 119.226 2.079 RESID 94 (D): HA 4.540 4.540 4.508 0.032 RESID 94 (D): C 176.744 176.744 178.823 -2.079 RESID 94 (D): CA 54.678 54.678 56.245 -1.567 RESID 94 (D): CB 41.183 41.183 41.238 -0.055 RESID 94 (D): H 8.229 8.229 7.791 0.438 RESID 95 (S): N 115.787 115.787 115.756 0.031 RESID 95 (S): HA 4.286 4.286 3.939 0.347 RESID 95 (S): C 174.602 174.602 175.904 -1.302 RESID 95 (S): CA 58.957 58.957 60.590 -1.633 RESID 95 (S): CB 64.524 64.524 63.223 1.301 RESID 95 (S): H 8.109 8.109 7.792 0.317 RESID 96 (Q): N 120.796 120.796 119.162 1.634 RESID 96 (Q): HA 4.297 4.297 4.135 0.162 RESID 96 (Q): C 175.742 175.742 176.145 -0.403 RESID 96 (Q): CA 55.721 55.721 57.038 -1.317 RESID 96 (Q): CB 29.313 29.313 29.213 0.100 RESID 96 (Q): H 8.161 8.161 7.472 0.689 RESID 97 (R): N 122.462 122.462 120.121 2.341 RESID 97 (R): HA 4.552 4.552 4.678 -0.126 RESID 97 (R): CA 54.096 54.096 52.383 1.713 RESID 97 (R): CB 30.115 30.115 28.800 1.315 RESID 97 (R): H 8.029 8.029 7.782 0.247 RESID 98 (P): HA 4.362 4.362 4.369 -0.007 RESID 98 (P): C 177.715 177.715 177.823 -0.108 RESID 98 (P): CA 63.592 63.592 63.597 -0.005 RESID 98 (P): CB 31.955 31.955 31.395 0.560 RESID 99 (G): N 109.572 109.572 113.444 -3.872 RESID 99 (G): C 174.356 174.356 174.850 -0.494 RESID 99 (G): CA 45.395 45.395 44.810 0.585 RESID 99 (G): H 8.516 8.516 8.733 -0.217 RESID 100 (A): N 123.418 123.418 123.956 -0.538 RESID 100 (A): HA 4.141 4.141 4.061 0.080 RESID 100 (A): CA 53.160 53.160 53.622 -0.462 RESID 100 (A): CB 19.185 19.185 19.498 -0.314 RESID 100 (A): H 8.015 8.015 7.421 0.594 RESID 101 (H): HA 4.502 4.502 4.431 0.071 RESID 101 (H): C 175.102 175.102 174.323 0.779 RESID 101 (H): CA 56.309 56.309 54.269 2.040 RESID 101 (H): CB 30.450 30.450 29.000 1.450 RESID 102 (L): N 122.495 122.495 120.288 2.207 RESID 102 (L): HA 4.263 4.263 4.446 -0.183 RESID 102 (L): C 177.020 177.020 177.090 -0.070 RESID 102 (L): CA 54.934 54.934 53.892 1.042 RESID 102 (L): CB 42.414 42.414 42.472 -0.058 RESID 102 (L): H 7.774 7.774 7.240 0.534 RESID 103 (T): N 115.720 115.720 117.413 -1.693 RESID 103 (T): HA 4.220 4.220 4.016 0.204 RESID 103 (T): C 174.185 174.185 173.892 0.293 RESID 103 (T): CA 60.917 60.917 63.061 -2.144 RESID 103 (T): CB 69.340 69.340 68.221 1.119 RESID 103 (T): H 8.001 8.001 8.270 -0.269 RESID 104 (V): N 122.004 122.004 126.797 -4.793 RESID 104 (V): HA 4.330 4.330 4.303 0.027 RESID 104 (V): C 175.294 175.294 175.208 0.086 RESID 104 (V): CA 61.877 61.877 61.309 0.568 RESID 104 (V): CB 34.220 34.220 33.118 1.102 RESID 104 (V): H 8.191 8.191 7.962 0.229 RESID 105 (K): N 121.406 121.406 125.096 -3.690 RESID 105 (K): HA 4.498 4.498 4.527 -0.029 RESID 105 (K): C 173.482 173.482 175.639 -2.157 RESID 105 (K): CA 56.433 56.433 55.909 0.524 RESID 105 (K): CB 33.245 33.245 33.169 0.076 RESID 105 (K): H 8.672 8.672 8.705 -0.033 RESID 106 (K): N 121.756 121.756 119.518 2.238 RESID 106 (K): HA 5.623 5.623 5.260 0.363 RESID 106 (K): C 175.153 175.153 175.189 -0.036 RESID 106 (K): CA 54.537 54.537 54.846 -0.309 RESID 106 (K): CB 37.407 37.407 36.024 1.383 RESID 106 (K): H 7.134 7.134 7.768 -0.634 RESID 107 (I): N 115.982 115.982 118.557 -2.575 RESID 107 (I): HA 5.110 5.110 5.148 -0.038 RESID 107 (I): C 174.525 174.525 173.821 0.704 RESID 107 (I): CA 59.009 59.009 59.269 -0.260 RESID 107 (I): CB 40.552 40.552 41.621 -1.069 RESID 107 (I): H 8.948 8.948 8.438 0.510 RESID 108 (F): N 124.182 124.182 123.914 0.268 RESID 108 (F): HA 4.696 4.696 4.703 -0.007 RESID 108 (F): C 173.422 173.422 173.449 -0.027 RESID 108 (F): CA 56.567 56.567 56.064 0.503 RESID 108 (F): CB 41.596 41.596 41.708 -0.112 RESID 108 (F): H 9.103 9.103 8.878 0.225 RESID 109 (V): N 126.956 126.956 125.799 1.157 RESID 109 (V): HA 4.497 4.497 4.725 -0.228 RESID 109 (V): C 174.097 174.097 174.007 0.090 RESID 109 (V): CA 60.493 60.493 60.236 0.257 RESID 109 (V): CB 33.266 33.266 33.256 0.010 RESID 109 (V): H 8.338 8.338 8.166 0.172 RESID 110 (G): N 113.617 113.617 113.056 0.561 RESID 110 (G): C 174.325 174.325 173.337 0.988 RESID 110 (G): CA 44.011 44.011 43.297 0.714 RESID 110 (G): H 9.173 9.173 8.668 0.505 RESID 111 (G): N 106.411 106.411 108.374 -1.963 RESID 111 (G): CA 46.359 46.359 45.338 1.021 RESID 111 (G): H 8.221 8.221 8.467 -0.246 RESID 116 (T): HA 4.322 4.322 4.827 -0.505 RESID 116 (T): C 173.380 173.380 173.140 0.240 RESID 116 (T): CA 63.000 63.000 61.114 1.886 RESID 117 (E): N 130.298 130.298 125.456 4.842 RESID 117 (E): HA 4.632 4.632 4.648 -0.016 RESID 117 (E): C 177.632 177.632 176.173 1.459 RESID 117 (E): CA 53.853 53.853 54.270 -0.417 RESID 117 (E): CB 32.977 32.977 31.558 1.419 RESID 117 (E): H 11.190 11.190 8.433 2.757 RESID 118 (E): N 122.126 122.126 120.686 1.440 RESID 118 (E): HA 3.627 3.627 3.996 -0.369 RESID 118 (E): C 179.294 179.294 178.146 1.148 RESID 118 (E): CA 61.689 61.689 60.262 1.427 RESID 118 (E): CB 29.075 29.075 29.528 -0.453 RESID 118 (E): H 9.339 9.339 8.933 0.406 RESID 119 (H): N 113.514 113.514 116.455 -2.941 RESID 119 (H): HA 4.265 4.265 4.318 -0.053 RESID 119 (H): C 176.566 176.566 178.453 -1.887 RESID 119 (H): CA 58.917 58.917 59.724 -0.807 RESID 119 (H): CB 28.187 28.187 29.246 -1.059 RESID 119 (H): H 8.240 8.240 8.724 -0.484 RESID 120 (H): N 118.629 118.629 118.432 0.197 RESID 120 (H): HA 4.332 4.332 4.323 0.009 RESID 120 (H): C 179.713 179.713 177.630 2.083 RESID 120 (H): CA 60.310 60.310 58.544 1.766 RESID 120 (H): CB 32.233 32.233 30.169 2.064 RESID 120 (H): H 6.474 6.474 7.539 -1.065 RESID 121 (L): N 117.249 117.249 116.734 0.515 RESID 121 (L): HA 4.179 4.179 4.472 -0.293 RESID 121 (L): C 178.020 178.020 178.594 -0.574 RESID 121 (L): CA 57.924 57.924 57.338 0.586 RESID 121 (L): CB 42.577 42.577 42.167 0.410 RESID 121 (L): H 7.132 7.132 7.736 -0.604 RESID 122 (R): N 121.766 121.766 121.619 0.147 RESID 122 (R): HA 3.741 3.741 4.020 -0.279 RESID 122 (R): C 177.023 177.023 177.963 -0.940 RESID 122 (R): CA 60.508 60.508 60.094 0.414 RESID 122 (R): CB 30.256 30.256 29.747 0.509 RESID 122 (R): H 8.759 8.759 8.933 -0.174 RESID 123 (D): N 116.299 116.299 117.759 -1.460 RESID 123 (D): HA 4.294 4.294 4.440 -0.146 RESID 123 (D): C 178.057 178.057 178.342 -0.285 RESID 123 (D): CA 57.076 57.076 57.192 -0.116 RESID 123 (D): CB 40.572 40.572 40.897 -0.325 RESID 123 (D): H 8.423 8.423 7.894 0.529 RESID 124 (Y): N 115.172 115.172 119.862 -4.690 RESID 124 (Y): HA 4.338 4.338 4.271 0.067 RESID 124 (Y): C 177.688 177.688 177.780 -0.092 RESID 124 (Y): CA 61.660 61.660 61.211 0.449 RESID 124 (Y): CB 39.847 39.847 38.938 0.909 RESID 124 (Y): H 7.212 7.212 7.518 -0.306 RESID 125 (F): N 113.932 113.932 118.004 -4.072 RESID 125 (F): HA 4.515 4.515 4.363 0.152 RESID 125 (F): C 178.209 178.209 178.328 -0.119 RESID 125 (F): CA 63.404 63.404 61.303 2.101 RESID 125 (F): CB 38.614 38.614 38.550 0.064 RESID 125 (F): H 8.802 8.802 8.949 -0.147 RESID 126 (E): N 120.515 120.515 119.288 1.227 RESID 126 (E): HA 4.884 4.884 4.388 0.496 RESID 126 (E): C 177.936 177.936 177.433 0.503 RESID 126 (E): CA 58.560 58.560 58.578 -0.018 RESID 126 (E): CB 28.516 28.516 29.003 -0.487 RESID 126 (E): H 8.869 8.869 8.366 0.503 RESID 127 (Q): N 115.855 115.855 116.085 -0.230 RESID 127 (Q): HA 4.055 4.055 4.031 0.024 RESID 127 (Q): C 176.656 176.656 178.207 -1.551 RESID 127 (Q): CA 57.566 57.566 57.645 -0.079 RESID 127 (Q): CB 29.047 29.047 28.810 0.237 RESID 127 (Q): H 7.105 7.105 7.606 -0.501 RESID 128 (Y): N 116.626 116.626 117.705 -1.079 RESID 128 (Y): HA 4.328 4.328 4.376 -0.048 RESID 128 (Y): C 175.596 175.596 175.353 0.243 RESID 128 (Y): CA 59.492 59.492 59.602 -0.110 RESID 128 (Y): CB 39.539 39.539 39.903 -0.364 RESID 128 (Y): H 7.950 7.950 7.918 0.032 RESID 129 (G): N 107.386 107.386 102.801 4.585 RESID 129 (G): C 170.407 170.407 171.979 -1.572 RESID 129 (G): CA 44.819 44.819 45.181 -0.362 RESID 129 (G): H 7.492 7.492 7.589 -0.097 RESID 130 (K): N 117.786 117.786 121.595 -3.809 RESID 130 (K): HA 4.315 4.315 4.563 -0.248 RESID 130 (K): C 177.097 177.097 175.865 1.232 RESID 130 (K): CA 56.938 56.938 56.533 0.405 RESID 130 (K): CB 33.199 33.199 33.291 -0.092 RESID 130 (K): H 8.135 8.135 8.607 -0.472 RESID 131 (I): N 127.829 127.829 127.216 0.613 RESID 131 (I): HA 3.681 3.681 3.903 -0.222 RESID 131 (I): C 175.841 175.841 176.082 -0.241 RESID 131 (I): CA 61.625 61.625 60.672 0.953 RESID 131 (I): CB 40.441 40.441 39.196 1.246 RESID 131 (I): H 8.917 8.917 9.227 -0.310 RESID 132 (E): N 128.437 128.437 128.022 0.415 RESID 132 (E): HA 4.320 4.320 4.296 0.024 RESID 132 (E): C 176.192 176.192 175.661 0.531 RESID 132 (E): CA 57.816 57.816 58.034 -0.218 RESID 132 (E): CB 31.670 31.670 31.170 0.500 RESID 132 (E): H 9.136 9.136 8.678 0.458 RESID 133 (V): N 115.096 115.096 117.305 -2.209 RESID 133 (V): HA 4.316 4.316 4.292 0.024 RESID 133 (V): C 172.860 172.860 173.668 -0.808 RESID 133 (V): CA 61.258 61.258 60.980 0.278 RESID 133 (V): CB 35.526 35.526 35.515 0.011 RESID 133 (V): H 7.272 7.272 7.437 -0.165 RESID 134 (I): N 126.870 126.870 125.458 1.412 RESID 134 (I): HA 4.464 4.464 4.347 0.117 RESID 134 (I): C 174.004 174.004 174.821 -0.817 RESID 134 (I): CA 60.904 60.904 60.359 0.545 RESID 134 (I): CB 40.408 40.408 39.459 0.949 RESID 134 (I): H 8.566 8.566 8.533 0.033 RESID 135 (E): N 128.037 128.037 128.681 -0.644 RESID 135 (E): HA 4.642 4.642 4.615 0.027 RESID 135 (E): C 174.883 174.883 175.317 -0.434 RESID 135 (E): CA 54.640 54.640 55.332 -0.692 RESID 135 (E): CB 33.259 33.259 30.526 2.733 RESID 135 (E): H 9.019 9.019 8.621 0.398 RESID 136 (I): N 126.668 126.668 126.036 0.632 RESID 136 (I): HA 3.898 3.898 4.364 -0.466 RESID 136 (I): C 176.157 176.157 175.428 0.729 RESID 136 (I): CA 61.336 61.336 59.577 1.759 RESID 136 (I): CB 37.397 37.397 37.720 -0.323 RESID 136 (I): H 8.967 8.967 8.514 0.453 RESID 137 (M): N 126.115 126.115 128.501 -2.386 RESID 137 (M): HA 4.679 4.679 4.786 -0.107 RESID 137 (M): C 176.723 176.723 175.160 1.563 RESID 137 (M): CA 55.163 55.163 53.767 1.396 RESID 137 (M): CB 30.841 30.841 31.324 -0.483 RESID 137 (M): H 7.656 7.656 8.711 -1.055 RESID 138 (T): N 116.735 116.735 119.264 -2.529 RESID 138 (T): HA 4.746 4.746 4.740 0.006 RESID 138 (T): C 173.642 173.642 173.577 0.065 RESID 138 (T): CA 60.385 60.385 60.855 -0.470 RESID 138 (T): CB 72.028 72.028 71.906 0.122 RESID 138 (T): H 8.551 8.551 8.626 -0.075 RESID 139 (D): N 123.899 123.899 122.113 1.786 RESID 139 (D): HA 4.677 4.677 4.806 -0.129 RESID 139 (D): CA 53.728 53.728 52.948 0.780 RESID 139 (D): CB 42.270 42.270 42.652 -0.382 RESID 139 (D): H 8.818 8.818 8.778 0.040 RESID 140 (R): HA 4.037 4.037 4.261 -0.224 RESID 140 (R): C 177.886 177.886 177.276 0.610 RESID 140 (R): CB 29.886 29.886 30.529 -0.642 RESID 141 (G): N 107.951 107.951 107.891 0.060 RESID 141 (G): C 174.861 174.861 175.866 -1.005 RESID 141 (G): CA 46.490 46.490 46.202 0.288 RESID 141 (G): H 8.635 8.635 7.985 0.650 RESID 142 (S): N 114.044 114.044 114.728 -0.684 RESID 142 (S): HA 4.533 4.533 4.612 -0.079 RESID 142 (S): C 176.080 176.080 174.256 1.824 RESID 142 (S): CA 58.429 58.429 58.105 0.324 RESID 142 (S): CB 65.439 65.439 64.875 0.564 RESID 142 (S): H 8.034 8.034 8.950 -0.916 RESID 143 (G): N 112.348 112.348 108.533 3.815 RESID 143 (G): C 173.949 173.949 173.684 0.265 RESID 143 (G): CA 45.703 45.703 45.507 0.196 RESID 143 (G): H 8.363 8.363 7.695 0.668 RESID 144 (K): N 119.966 119.966 118.904 1.062 RESID 144 (K): HA 4.273 4.273 4.506 -0.233 RESID 144 (K): C 176.969 176.969 176.240 0.729 RESID 144 (K): CA 56.145 56.145 54.236 1.909 RESID 144 (K): CB 33.378 33.378 33.625 -0.247 RESID 144 (K): H 7.786 7.786 7.825 -0.039 RESID 145 (K): N 123.668 123.668 121.291 2.377 RESID 145 (K): HA 4.187 4.187 4.121 0.066 RESID 145 (K): C 177.498 177.498 177.703 -0.205 RESID 145 (K): CA 57.392 57.392 56.675 0.717 RESID 145 (K): CB 32.577 32.577 32.206 0.371 RESID 145 (K): H 8.968 8.968 8.558 0.410 RESID 146 (R): N 119.700 119.700 122.234 -2.534 RESID 146 (R): HA 4.294 4.294 4.131 0.163 RESID 146 (R): CA 56.365 56.365 55.883 0.482 RESID 146 (R): CB 30.786 30.786 29.550 1.236 RESID 146 (R): H 8.095 8.095 8.494 -0.399 RESID 147 (G): N 110.572 110.572 106.207 4.365 RESID 147 (G): C 173.384 173.384 173.023 0.361 RESID 147 (G): CA 45.440 45.440 45.317 0.123 RESID 147 (G): H 8.401 8.401 8.577 -0.176 RESID 148 (F): N 114.199 114.199 113.910 0.289 RESID 148 (F): HA 5.194 5.194 5.374 -0.180 RESID 148 (F): C 172.409 172.409 172.754 -0.345 RESID 148 (F): CA 55.282 55.282 55.004 0.278 RESID 148 (F): CB 41.869 41.869 41.120 0.749 RESID 148 (F): H 7.255 7.255 6.965 0.290 RESID 149 (A): N 121.427 121.427 120.398 1.029 RESID 149 (A): HA 4.966 4.966 4.812 0.154 RESID 149 (A): C 174.084 174.084 174.481 -0.397 RESID 149 (A): CA 49.755 49.755 50.648 -0.893 RESID 149 (A): CB 25.094 25.094 22.605 2.489 RESID 149 (A): H 8.786 8.786 8.851 -0.065 RESID 150 (F): N 114.425 114.425 115.730 -1.305 RESID 150 (F): HA 5.874 5.874 5.412 0.462 RESID 150 (F): C 176.196 176.196 174.233 1.963 RESID 150 (F): CA 56.070 56.070 57.240 -1.170 RESID 150 (F): CB 43.251 43.251 44.437 -1.186 RESID 150 (F): H 8.689 8.689 9.108 -0.419 RESID 151 (V): N 122.489 122.489 121.045 1.444 RESID 151 (V): HA 4.375 4.375 4.559 -0.184 RESID 151 (V): C 173.932 173.932 173.702 0.230 RESID 151 (V): CA 61.454 61.454 60.756 0.698 RESID 151 (V): CB 33.869 33.869 35.488 -1.619 RESID 151 (V): H 8.559 8.559 8.624 -0.065 RESID 152 (T): N 123.112 123.112 125.412 -2.300 RESID 152 (T): HA 4.995 4.995 4.761 0.234 RESID 152 (T): C 174.047 174.047 173.613 0.434 RESID 152 (T): CA 61.931 61.931 62.352 -0.421 RESID 152 (T): CB 69.689 69.689 69.794 -0.105 RESID 152 (T): H 8.723 8.723 8.855 -0.132 RESID 153 (F): N 127.746 127.746 126.795 0.951 RESID 153 (F): HA 4.840 4.840 4.636 0.204 RESID 153 (F): C 174.720 174.720 174.946 -0.226 RESID 153 (F): CA 58.098 58.098 58.442 -0.344 RESID 153 (F): CB 41.706 41.706 41.343 0.363 RESID 153 (F): H 9.368 9.368 9.249 0.119 RESID 154 (D): N 118.371 118.371 120.242 -1.871 RESID 154 (D): HA 4.486 4.486 4.558 -0.072 RESID 154 (D): C 175.668 175.668 175.508 0.160 RESID 154 (D): CA 56.114 56.114 56.279 -0.165 RESID 154 (D): CB 42.576 42.576 42.491 0.085 RESID 154 (D): H 8.196 8.196 8.933 -0.737 RESID 155 (D): N 117.144 117.144 117.441 -0.297 RESID 155 (D): HA 4.909 4.909 4.883 0.026 RESID 155 (D): C 176.392 176.392 176.019 0.373 RESID 155 (D): CA 52.615 52.615 52.714 -0.098 RESID 155 (D): CB 44.471 44.471 44.314 0.157 RESID 155 (D): H 8.323 8.323 7.771 0.552 RESID 156 (H): N 121.508 121.508 120.125 1.383 RESID 156 (H): HA 4.336 4.336 4.660 -0.324 RESID 156 (H): C 176.855 176.855 176.301 0.554 RESID 156 (H): CA 58.593 58.593 57.160 1.433 RESID 156 (H): CB 29.703 29.703 29.856 -0.153 RESID 156 (H): H 8.492 8.492 8.333 0.159 RESID 157 (D): N 122.539 122.539 120.624 1.915 RESID 157 (D): HA 4.254 4.254 4.322 -0.068 RESID 157 (D): C 178.233 178.233 177.995 0.238 RESID 157 (D): CA 57.047 57.047 57.984 -0.937 RESID 157 (D): CB 40.875 40.875 40.499 0.376 RESID 157 (D): H 8.345 8.345 8.239 0.106 RESID 158 (S): N 113.623 113.623 113.272 0.351 RESID 158 (S): HA 3.899 3.899 4.130 -0.231 RESID 158 (S): C 174.750 174.750 176.030 -1.280 RESID 158 (S): CA 61.914 61.914 61.770 0.144 RESID 158 (S): CB 63.088 63.088 62.886 0.202 RESID 158 (S): H 7.424 7.424 8.335 -0.911 RESID 159 (V): N 118.448 118.448 122.688 -4.240 RESID 159 (V): HA 2.913 2.913 3.305 -0.392 RESID 159 (V): C 177.269 177.269 177.156 0.113 RESID 159 (V): CA 66.512 66.512 66.084 0.428 RESID 159 (V): CB 31.395 31.395 31.637 -0.242 RESID 159 (V): H 6.484 6.484 7.031 -0.547 RESID 160 (D): N 119.064 119.064 119.449 -0.385 RESID 160 (D): HA 4.275 4.275 4.355 -0.080 RESID 160 (D): C 178.284 178.284 178.642 -0.358 RESID 160 (D): CA 57.798 57.798 57.347 0.451 RESID 160 (D): CB 40.288 40.288 40.625 -0.337 RESID 160 (D): H 7.663 7.663 8.198 -0.535 RESID 161 (K): N 116.568 116.568 119.173 -2.605 RESID 161 (K): HA 4.030 4.030 4.088 -0.058 RESID 161 (K): C 178.205 178.205 178.503 -0.298 RESID 161 (K): CA 58.796 58.796 59.395 -0.599 RESID 161 (K): CB 33.298 33.298 32.540 0.758 RESID 161 (K): H 7.465 7.465 7.541 -0.076 RESID 162 (I): N 119.457 119.457 117.218 2.239 RESID 162 (I): HA 3.241 3.241 3.653 -0.412 RESID 162 (I): C 179.129 179.129 177.766 1.363 RESID 162 (I): CA 65.201 65.201 64.492 0.709 RESID 162 (I): CB 39.170 39.170 37.970 1.200 RESID 162 (I): H 7.367 7.367 7.003 0.364 RESID 163 (V): N 109.705 109.705 116.030 -6.325 RESID 163 (V): HA 4.093 4.093 4.208 -0.115 RESID 163 (V): C 176.685 176.685 176.532 0.153 RESID 163 (V): CA 64.137 64.137 64.223 -0.086 RESID 163 (V): CB 30.720 30.720 31.198 -0.478 RESID 163 (V): H 7.814 7.814 7.886 -0.072 RESID 164 (I): N 118.885 118.885 119.574 -0.689 RESID 164 (I): HA 3.968 3.968 3.891 0.077 RESID 164 (I): C 176.006 176.006 176.567 -0.561 RESID 164 (I): CA 63.328 63.328 63.013 0.315 RESID 164 (I): CB 38.136 38.136 38.366 -0.230 RESID 164 (I): H 6.979 6.979 7.409 -0.430 RESID 165 (Q): N 120.509 120.509 116.613 3.896 RESID 165 (Q): HA 4.472 4.472 4.516 -0.044 RESID 165 (Q): C 174.808 174.808 175.274 -0.466 RESID 165 (Q): CA 54.743 54.743 54.358 0.386 RESID 165 (Q): CB 30.183 30.183 30.944 -0.761 RESID 165 (Q): H 7.490 7.490 7.717 -0.227 RESID 166 (K): N 122.953 122.953 123.172 -0.219 RESID 166 (K): HA 3.992 3.992 4.246 -0.254 RESID 166 (K): C 175.496 175.496 175.580 -0.084 RESID 166 (K): CA 59.718 59.718 58.021 1.697 RESID 166 (K): CB 33.115 33.115 33.695 -0.580 RESID 166 (K): H 8.085 8.085 8.721 -0.636 RESID 167 (Y): N 114.210 114.210 115.844 -1.634 RESID 167 (Y): HA 5.457 5.457 5.460 -0.003 RESID 167 (Y): C 175.593 175.593 175.612 -0.019 RESID 167 (Y): CA 56.417 56.417 57.170 -0.753 RESID 167 (Y): CB 40.057 40.057 41.574 -1.517 RESID 167 (Y): H 7.740 7.740 7.792 -0.052 RESID 168 (H): N 122.617 122.617 122.039 0.578 RESID 168 (H): HA 4.526 4.526 5.048 -0.522 RESID 168 (H): C 174.213 174.213 174.375 -0.162 RESID 168 (H): CA 55.233 55.233 55.036 0.197 RESID 168 (H): CB 34.906 34.906 34.286 0.620 RESID 168 (H): H 9.035 9.035 9.538 -0.503 RESID 169 (T): N 121.981 121.981 120.487 1.494 RESID 169 (T): HA 4.722 4.722 4.697 0.025 RESID 169 (T): C 172.973 172.973 173.714 -0.741 RESID 169 (T): CA 61.620 61.620 62.540 -0.920 RESID 169 (T): CB 68.692 68.692 68.693 -0.001 RESID 169 (T): H 8.784 8.784 8.545 0.239 RESID 170 (V): N 125.540 125.540 126.097 -0.557 RESID 170 (V): HA 3.751 3.751 3.724 0.027 RESID 170 (V): C 175.997 175.997 175.895 0.102 RESID 170 (V): CA 60.770 60.770 60.424 0.346 RESID 170 (V): CB 34.216 34.216 33.478 0.737 RESID 170 (V): H 8.268 8.268 8.792 -0.524 RESID 171 (N): N 126.811 126.811 127.309 -0.498 RESID 171 (N): HA 4.065 4.065 4.250 -0.185 RESID 171 (N): C 174.266 174.266 175.539 -1.273 RESID 171 (N): CA 53.184 53.184 53.177 0.007 RESID 171 (N): CB 37.436 37.436 37.299 0.137 RESID 171 (N): H 9.437 9.437 9.085 0.352 RESID 172 (G): N 100.629 100.629 104.621 -3.992 RESID 172 (G): C 173.335 173.335 173.878 -0.543 RESID 172 (G): CA 45.154 45.154 45.296 -0.142 RESID 172 (G): H 8.194 8.194 8.458 -0.264 RESID 173 (H): N 119.555 119.555 121.032 -1.477 RESID 173 (H): HA 4.860 4.860 4.627 0.233 RESID 173 (H): CA 53.723 53.723 54.841 -1.118 RESID 173 (H): CB 31.589 31.589 31.281 0.308 RESID 173 (H): H 7.657 7.657 7.888 -0.231 RESID 174 (N): N 122.936 122.936 126.081 -3.145 RESID 174 (N): HA 4.794 4.794 4.821 -0.027 RESID 174 (N): C 174.918 174.918 174.876 0.042 RESID 174 (N): CA 53.748 53.748 52.940 0.808 RESID 174 (N): CB 38.185 38.185 38.611 -0.426 RESID 174 (N): H 8.828 8.828 8.420 0.408 RESID 175 (C): N 126.425 126.425 124.813 1.612 RESID 175 (C): HA 4.872 4.872 4.831 0.041 RESID 175 (C): C 173.853 173.853 173.624 0.229 RESID 175 (C): CA 59.380 59.380 56.766 2.614 RESID 175 (C): CB 29.966 29.966 30.740 -0.774 RESID 175 (C): H 9.078 9.078 9.032 0.046 RESID 176 (E): N 124.488 124.488 121.280 3.208 RESID 176 (E): HA 4.661 4.661 4.508 0.153 RESID 176 (E): C 175.343 175.343 175.530 -0.187 RESID 176 (E): CA 55.296 55.296 55.373 -0.077 RESID 176 (E): CB 31.550 31.550 31.145 0.405 RESID 176 (E): H 8.161 8.161 8.942 -0.781 RESID 177 (V): N 122.521 122.521 119.225 3.296 RESID 177 (V): HA 5.628 5.628 5.555 0.073 RESID 177 (V): C 175.720 175.720 174.214 1.506 RESID 177 (V): CA 59.713 59.713 58.883 0.830 RESID 177 (V): CB 34.523 34.523 35.980 -1.457 RESID 177 (V): H 8.684 8.684 8.867 -0.183 RESID 178 (R): N 119.915 119.915 117.292 2.623 RESID 178 (R): HA 4.746 4.746 4.609 0.137 RESID 178 (R): C 175.689 175.689 174.613 1.076 RESID 178 (R): CA 54.212 54.212 55.236 -1.024 RESID 178 (R): CB 34.184 34.184 32.530 1.654 RESID 178 (R): H 8.701 8.701 8.113 0.588 RESID 179 (K): N 121.001 121.001 121.139 -0.138 RESID 179 (K): HA 4.098 4.098 4.252 -0.154 RESID 179 (K): C 176.026 176.026 176.064 -0.038 RESID 179 (K): CA 59.027 59.027 56.569 2.458 RESID 179 (K): CB 33.377 33.377 31.853 1.524 RESID 179 (K): H 8.990 8.990 8.594 0.396 RESID 180 (A): N 126.810 126.810 129.179 -2.369 RESID 180 (A): HA 4.565 4.565 4.698 -0.133 RESID 180 (A): C 175.318 175.318 175.219 0.099 RESID 180 (A): CA 51.432 51.432 50.908 0.524 RESID 180 (A): CB 19.201 19.201 21.684 -2.483 RESID 180 (A): H 8.378 8.378 8.588 -0.210 RESID 181 (L): N 122.300 122.300 122.425 -0.125 RESID 181 (L): HA 4.401 4.401 4.633 -0.232 RESID 181 (L): CA 54.737 54.737 53.190 1.547 RESID 181 (L): CB 43.199 43.199 44.393 -1.194 RESID 181 (L): H 8.001 8.001 7.848 0.153 RESID 182 (S): HA 4.406 4.406 4.306 0.100 RESID 182 (S): CA 58.100 58.100 58.176 -0.076 RESID 182 (S): CB 64.440 64.440 64.233 0.208 RESID 183 (K): HA 4.101 4.101 4.015 0.086 RESID 183 (K): C 177.343 177.343 178.887 -1.544 RESID 183 (K): CA 57.744 57.744 59.423 -1.679 RESID 183 (K): CB 32.586 32.586 31.954 0.632 RESID 184 (Q): N 120.056 120.056 116.803 3.253 RESID 184 (Q): HA 4.167 4.167 3.987 0.180 RESID 184 (Q): C 176.718 176.718 178.039 -1.321 RESID 184 (Q): CA 56.981 56.981 59.696 -2.715 RESID 184 (Q): CB 28.990 28.990 28.416 0.574 RESID 184 (Q): H 8.320 8.320 8.838 -0.518 RESID 185 (E): N 121.610 121.610 118.793 2.817 RESID 185 (E): HA 4.132 4.132 4.172 -0.040 RESID 185 (E): C 177.117 177.117 178.328 -1.211 RESID 185 (E): CA 57.234 57.234 58.466 -1.232 RESID 185 (E): CB 30.235 30.235 29.802 0.433 RESID 185 (E): H 8.143 8.143 7.707 0.436 RESID 186 (M): N 120.092 120.092 117.838 2.254 RESID 186 (M): HA 4.289 4.289 4.288 0.001 RESID 186 (M): C 176.438 176.438 178.106 -1.668 RESID 186 (M): CA 56.069 56.069 58.148 -2.079 RESID 186 (M): CB 32.847 32.847 33.005 -0.158 RESID 186 (M): H 8.195 8.195 8.392 -0.197 RESID 187 (A): N 124.104 124.104 120.313 3.791 RESID 187 (A): HA 4.297 4.297 4.267 0.030 RESID 187 (A): C 178.107 178.107 178.066 0.041 RESID 187 (A): CA 52.912 52.912 53.172 -0.260 RESID 187 (A): CB 19.060 19.060 19.811 -0.752 RESID 187 (A): H 8.060 8.060 7.829 0.231 RESID 188 (S): N 114.374 114.374 110.575 3.799 RESID 188 (S): HA 4.357 4.357 4.168 0.189 RESID 188 (S): C 174.757 174.757 173.884 0.873 RESID 188 (S): CA 58.598 58.598 59.171 -0.573 RESID 188 (S): CB 63.734 63.734 61.387 2.347 RESID 188 (S): H 8.173 8.173 8.354 -0.181 RESID 189 (A): N 125.637 125.637 122.670 2.967 RESID 189 (A): HA 4.246 4.246 4.564 -0.318 RESID 189 (A): CA 53.015 53.015 51.301 1.714 RESID 189 (A): CB 19.069 19.069 20.863 -1.794 RESID 189 (A): H 8.207 8.207 7.673 0.534 N HA C CA CB H RESID 6 (S): -1.803 -0.571 ----- -0.168 -0.228 -0.162 RESID 7 (P): ----- -0.121 0.438 1.000 -0.877 ----- RESID 8 (K): 4.196 -0.033 0.903 -0.427 1.091 -0.208 RESID 9 (E): -0.705 0.027 ----- 0.072 0.246 0.314 RESID 10 (P): ----- -0.082 -0.361 1.123 -0.680 ----- RESID 11 (E): 2.548 -0.209 0.033 0.075 0.863 -0.099 RESID 12 (Q): 1.025 -0.217 0.877 0.455 -0.270 0.328 RESID 13 (L): -1.663 -0.190 -0.136 0.421 -0.377 -0.218 RESID 14 (R): 2.901 -0.132 -2.822 0.422 -1.413 0.083 RESID 15 (K): -2.318 0.069 ----- -0.318 0.511 -0.825 RESID 16 (L): 1.758 -0.283 0.889 -0.013 -0.862 0.622 RESID 17 (F): -2.335 -0.638 0.219 1.463 -0.125 -0.413 RESID 18 (I): -1.719 -0.117 -1.015 0.929 0.605 -0.079 RESID 19 (G): 0.249 ----- 0.568 0.511 ----- -0.699 RESID 20 (G): -2.896 ----- 1.102 1.421 ----- 0.424 RESID 21 (L): -5.071 -0.113 2.562 -0.386 0.322 -0.340 RESID 22 (S): 0.503 -0.213 2.405 0.512 -1.561 1.041 RESID 23 (F): 9.789 -0.243 -1.032 0.742 -1.264 0.369 RESID 24 (E): 0.364 -0.354 2.134 1.342 -0.558 -0.199 RESID 25 (T): 0.276 -0.154 0.254 1.323 -0.546 -0.134 RESID 26 (T): 2.006 -0.064 -0.945 -0.131 1.494 0.216 RESID 27 (D): -2.888 -0.338 0.478 0.820 -0.378 -0.149 RESID 28 (E): -2.622 -0.111 0.182 1.023 0.211 -0.413 RESID 29 (S): 3.834 -0.003 1.593 0.206 ----- 0.746 RESID 30 (L): 2.400 -0.130 0.689 0.208 0.811 0.127 RESID 31 (R): 1.591 -0.004 -0.539 -0.382 0.592 -0.560 RESID 32 (S): -0.661 -0.119 0.349 -0.360 0.086 0.164 RESID 33 (H): -5.004 -0.028 -0.421 0.628 0.315 -0.427 RESID 34 (F): -5.406 -0.246 0.614 2.349 -0.713 -0.242 RESID 35 (E): 4.085 0.464 -1.132 -0.354 -0.611 0.590 RESID 36 (Q): -0.728 -0.233 -0.917 0.440 -0.427 -0.489 RESID 37 (W): -2.370 -0.381 -2.846 3.234 -2.326 -0.793 RESID 38 (G): -0.312 ----- -0.918 -0.077 ----- -0.456 RESID 39 (T): -3.156 -0.090 -0.648 -1.614 0.668 0.128 RESID 40 (L): -2.219 0.404 0.581 -1.496 -0.663 0.062 RESID 41 (T): 2.851 -0.157 0.125 -0.278 -2.311 -0.162 RESID 42 (D): -2.644 -0.211 1.018 -0.232 0.201 -0.449 RESID 43 (C): 1.590 -0.513 -0.673 1.658 -3.848 -0.112 RESID 44 (V): -0.276 0.150 -0.222 -0.969 0.204 -0.231 RESID 45 (V): -2.976 -0.316 1.453 -0.090 1.051 -0.252 RESID 46 (M): -1.351 0.061 0.540 0.635 0.751 0.175 RESID 47 (R): -2.616 0.116 ----- -0.171 1.779 0.400 RESID 48 (D): 3.860 -0.188 -0.315 0.309 0.958 0.257 RESID 49 (P): ----- 0.097 -0.879 -0.493 0.057 ----- RESID 50 (N): -1.613 0.016 -0.732 -0.458 -0.027 0.245 RESID 51 (T): -5.216 -0.145 1.500 -0.744 1.016 -0.677 RESID 52 (K): -2.631 -0.131 0.390 0.986 -0.483 0.027 RESID 53 (R): 2.751 -0.411 -0.143 2.628 -0.229 0.238 RESID 54 (S): -0.722 -0.162 0.228 0.008 0.171 0.526 RESID 55 (R): -4.880 0.077 1.065 -0.111 1.110 0.356 RESID 56 (G): 0.564 ----- -1.704 0.620 ----- 1.407 RESID 57 (F): -2.611 -0.200 -0.359 -0.521 0.815 -0.032 RESID 58 (G): 0.551 ----- -1.257 0.803 ----- 0.151 RESID 59 (F): -0.139 0.044 0.755 0.313 0.095 0.284 RESID 60 (V): -1.340 -0.244 -1.806 -1.019 1.379 -0.517 RESID 61 (T): -3.821 0.263 -0.043 -1.277 0.774 -0.758 RESID 62 (Y): -1.986 0.644 -0.329 -0.824 2.250 -0.585 RESID 63 (A): -1.158 -0.213 0.964 0.694 -0.351 -0.291 RESID 64 (T): -5.707 0.154 0.038 -1.674 0.734 0.536 RESID 65 (V): -2.107 -0.113 0.415 0.395 -0.559 -0.323 RESID 66 (E): 1.882 0.114 1.434 0.410 0.059 -0.084 RESID 67 (E): 2.573 -0.172 -1.666 0.613 0.633 0.025 RESID 68 (V): -1.179 0.056 0.673 -0.126 -0.651 -0.163 RESID 69 (D): -0.583 -0.140 0.751 0.043 -0.765 0.429 RESID 70 (A): 1.681 0.040 1.124 -0.015 -0.190 -0.075 RESID 71 (A): 2.442 -0.828 2.494 0.766 -0.446 0.982 RESID 72 (M): 0.473 0.134 0.799 -0.824 -1.482 0.472 RESID 73 (N): 2.505 0.013 -1.290 -0.701 0.085 -0.462 RESID 74 (A): 0.765 0.076 -1.889 -0.319 0.118 -0.322 RESID 75 (R): -3.273 -0.487 ----- -0.464 0.253 -0.400 RESID 76 (P): ----- -0.065 -0.120 -0.777 2.132 ----- RESID 77 (H): 3.963 -0.292 -1.081 0.593 -0.842 0.983 RESID 78 (K): 1.780 -0.278 0.846 -0.840 -0.937 -0.224 RESID 79 (V): -0.021 -0.024 1.055 0.512 -1.174 0.522 RESID 80 (D): 1.421 -0.087 -0.184 0.919 -0.826 0.521 RESID 81 (G): -2.160 ----- -0.192 0.013 ----- 0.008 RESID 82 (R): 0.671 0.011 0.107 -1.381 -0.785 0.083 RESID 83 (V): -1.968 -0.233 1.892 1.823 -2.417 0.061 RESID 84 (V): -2.487 -0.191 0.548 0.586 -1.716 -0.248 RESID 85 (E): -1.769 0.115 ----- 0.504 0.440 -0.346 RESID 86 (P): ----- 0.591 -0.658 -0.758 0.274 ----- RESID 87 (K): -0.726 -0.351 -0.289 1.093 0.143 0.596 RESID 88 (R): 1.787 -0.095 0.247 1.280 -0.117 -0.048 RESID 89 (A): -5.670 -0.366 1.017 1.427 0.401 0.183 RESID 90 (V): -8.934 0.193 -0.628 -0.600 0.053 0.355 RESID 91 (S): -1.550 0.121 ----- -1.832 0.118 -0.305 RESID 92 (R): ----- 0.204 -1.675 -2.126 0.927 -0.485 RESID 93 (E): 3.525 0.135 -1.070 -1.767 1.113 -0.036 RESID 94 (D): 2.079 0.032 -2.079 -1.567 -0.055 0.438 RESID 95 (S): 0.031 0.347 -1.302 -1.633 1.301 0.317 RESID 96 (Q): 1.634 0.162 -0.403 -1.317 0.100 0.689 RESID 97 (R): 2.341 -0.126 ----- 1.713 1.315 0.247 RESID 98 (P): ----- -0.007 -0.108 -0.005 0.560 ----- RESID 99 (G): -3.872 ----- -0.494 0.585 ----- -0.217 RESID 100 (A): -0.538 0.080 ----- -0.462 -0.314 0.594 RESID 101 (H): ----- 0.071 0.779 2.040 1.450 ----- RESID 102 (L): 2.207 -0.183 -0.070 1.042 -0.058 0.534 RESID 103 (T): -1.693 0.204 0.293 -2.144 1.119 -0.269 RESID 104 (V): -4.793 0.027 0.086 0.568 1.102 0.229 RESID 105 (K): -3.690 -0.029 -2.157 0.524 0.076 -0.033 RESID 106 (K): 2.238 0.363 -0.036 -0.309 1.383 -0.634 RESID 107 (I): -2.575 -0.038 0.704 -0.260 -1.069 0.510 RESID 108 (F): 0.268 -0.007 -0.027 0.503 -0.112 0.225 RESID 109 (V): 1.157 -0.228 0.090 0.257 0.010 0.172 RESID 110 (G): 0.561 ----- 0.988 0.714 ----- 0.505 RESID 111 (G): -1.963 ----- ----- 1.021 ----- -0.246 RESID 116 (T): ----- -0.505 0.240 1.886 ----- ----- RESID 117 (E): 4.842 -0.016 1.459 -0.417 1.419 2.757 RESID 118 (E): 1.440 -0.369 1.148 1.427 -0.453 0.406 RESID 119 (H): -2.941 -0.053 -1.887 -0.807 -1.059 -0.484 RESID 120 (H): 0.197 0.009 2.083 1.766 2.064 -1.065 RESID 121 (L): 0.515 -0.293 -0.574 0.586 0.410 -0.604 RESID 122 (R): 0.147 -0.279 -0.940 0.414 0.509 -0.174 RESID 123 (D): -1.460 -0.146 -0.285 -0.116 -0.325 0.529 RESID 124 (Y): -4.690 0.067 -0.092 0.449 0.909 -0.306 RESID 125 (F): -4.072 0.152 -0.119 2.101 0.064 -0.147 RESID 126 (E): 1.227 0.496 0.503 -0.018 -0.487 0.503 RESID 127 (Q): -0.230 0.024 -1.551 -0.079 0.237 -0.501 RESID 128 (Y): -1.079 -0.048 0.243 -0.110 -0.364 0.032 RESID 129 (G): 4.585 ----- -1.572 -0.362 ----- -0.097 RESID 130 (K): -3.809 -0.248 1.232 0.405 -0.092 -0.472 RESID 131 (I): 0.613 -0.222 -0.241 0.953 1.246 -0.310 RESID 132 (E): 0.415 0.024 0.531 -0.218 0.500 0.458 RESID 133 (V): -2.209 0.024 -0.808 0.278 0.011 -0.165 RESID 134 (I): 1.412 0.117 -0.817 0.545 0.949 0.033 RESID 135 (E): -0.644 0.027 -0.434 -0.692 2.733 0.398 RESID 136 (I): 0.632 -0.466 0.729 1.759 -0.323 0.453 RESID 137 (M): -2.386 -0.107 1.563 1.396 -0.483 -1.055 RESID 138 (T): -2.529 0.006 0.065 -0.470 0.122 -0.075 RESID 139 (D): 1.786 -0.129 ----- 0.780 -0.382 0.040 RESID 140 (R): ----- -0.224 0.610 ----- -0.642 ----- RESID 141 (G): 0.060 ----- -1.005 0.288 ----- 0.650 RESID 142 (S): -0.684 -0.079 1.824 0.324 0.564 -0.916 RESID 143 (G): 3.815 ----- 0.265 0.196 ----- 0.668 RESID 144 (K): 1.062 -0.233 0.729 1.909 -0.247 -0.039 RESID 145 (K): 2.377 0.066 -0.205 0.717 0.371 0.410 RESID 146 (R): -2.534 0.163 ----- 0.482 1.236 -0.399 RESID 147 (G): 4.365 ----- 0.361 0.123 ----- -0.176 RESID 148 (F): 0.289 -0.180 -0.345 0.278 0.749 0.290 RESID 149 (A): 1.029 0.154 -0.397 -0.893 2.489 -0.065 RESID 150 (F): -1.305 0.462 1.963 -1.170 -1.186 -0.419 RESID 151 (V): 1.444 -0.184 0.230 0.698 -1.619 -0.065 RESID 152 (T): -2.300 0.234 0.434 -0.421 -0.105 -0.132 RESID 153 (F): 0.951 0.204 -0.226 -0.344 0.363 0.119 RESID 154 (D): -1.871 -0.072 0.160 -0.165 0.085 -0.737 RESID 155 (D): -0.297 0.026 0.373 -0.098 0.157 0.552 RESID 156 (H): 1.383 -0.324 0.554 1.433 -0.153 0.159 RESID 157 (D): 1.915 -0.068 0.238 -0.937 0.376 0.106 RESID 158 (S): 0.351 -0.231 -1.280 0.144 0.202 -0.911 RESID 159 (V): -4.240 -0.392 0.113 0.428 -0.242 -0.547 RESID 160 (D): -0.385 -0.080 -0.358 0.451 -0.337 -0.535 RESID 161 (K): -2.605 -0.058 -0.298 -0.599 0.758 -0.076 RESID 162 (I): 2.239 -0.412 1.363 0.709 1.200 0.364 RESID 163 (V): -6.325 -0.115 0.153 -0.086 -0.478 -0.072 RESID 164 (I): -0.689 0.077 -0.561 0.315 -0.230 -0.430 RESID 165 (Q): 3.896 -0.044 -0.466 0.386 -0.761 -0.227 RESID 166 (K): -0.219 -0.254 -0.084 1.697 -0.580 -0.636 RESID 167 (Y): -1.634 -0.003 -0.019 -0.753 -1.517 -0.052 RESID 168 (H): 0.578 -0.522 -0.162 0.197 0.620 -0.503 RESID 169 (T): 1.494 0.025 -0.741 -0.920 -0.001 0.239 RESID 170 (V): -0.557 0.027 0.102 0.346 0.737 -0.524 RESID 171 (N): -0.498 -0.185 -1.273 0.007 0.137 0.352 RESID 172 (G): -3.992 ----- -0.543 -0.142 ----- -0.264 RESID 173 (H): -1.477 0.233 ----- -1.118 0.308 -0.231 RESID 174 (N): -3.145 -0.027 0.042 0.808 -0.426 0.408 RESID 175 (C): 1.612 0.041 0.229 2.614 -0.774 0.046 RESID 176 (E): 3.208 0.153 -0.187 -0.077 0.405 -0.781 RESID 177 (V): 3.296 0.073 1.506 0.830 -1.457 -0.183 RESID 178 (R): 2.623 0.137 1.076 -1.024 1.654 0.588 RESID 179 (K): -0.138 -0.154 -0.038 2.458 1.524 0.396 RESID 180 (A): -2.369 -0.133 0.099 0.524 -2.483 -0.210 RESID 181 (L): -0.125 -0.232 ----- 1.547 -1.194 0.153 RESID 182 (S): ----- 0.100 ----- -0.076 0.208 ----- RESID 183 (K): ----- 0.086 -1.544 -1.679 0.632 ----- RESID 184 (Q): 3.253 0.180 -1.321 -2.715 0.574 -0.518 RESID 185 (E): 2.817 -0.040 -1.211 -1.232 0.433 0.436 RESID 186 (M): 2.254 0.001 -1.668 -2.079 -0.158 -0.197 RESID 187 (A): 3.791 0.030 0.041 -0.260 -0.752 0.231 RESID 188 (S): 3.799 0.189 0.873 -0.573 2.347 -0.181 RESID 189 (A): 2.967 -0.318 ----- 1.714 -1.794 0.534 DATA CS_STAT_INFO N RMS: 2.699 ppm Count: 169 Average Difference: 0.239 +/- 2.696 ppm DATA CS_STAT_INFO HA RMS: 0.258 ppm Count: 195 Average Difference: 0.048 +/- 0.254 ppm DATA CS_STAT_INFO C RMS: 1.006 ppm Count: 165 Average Difference: -0.014 +/- 1.009 ppm DATA CS_STAT_INFO CA RMS: 1.019 ppm Count: 180 Average Difference: -0.169 +/- 1.007 ppm DATA CS_STAT_INFO CB RMS: 0.994 ppm Count: 165 Average Difference: -0.048 +/- 0.996 ppm DATA CS_STAT_INFO HN RMS: 0.486 ppm Count: 170 Average Difference: -0.001 +/- 0.487 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 5 (E): N 122.509 122.509 121.754 0.755 RESID 5 (E): HA 4.345 4.345 3.974 0.371 RESID 5 (E): C 176.240 176.240 175.118 1.122 RESID 5 (E): CA 56.190 56.190 57.619 -1.429 RESID 5 (E): CB 30.611 30.611 28.277 2.334 RESID 5 (E): H 8.321 8.321 9.098 -0.777 RESID 6 (S): N 118.728 118.728 115.103 3.625 RESID 6 (S): HA 4.342 4.342 4.915 -0.573 RESID 6 (S): CA 56.305 56.305 56.514 -0.209 RESID 6 (S): CB 63.241 63.241 64.061 -0.820 RESID 6 (S): H 8.349 8.349 8.060 0.289 RESID 7 (P): HA 4.427 4.427 4.600 -0.173 RESID 7 (P): C 177.027 177.027 176.132 0.895 RESID 7 (P): CA 63.271 63.271 62.632 0.639 RESID 7 (P): CB 32.111 32.111 32.846 -0.735 RESID 8 (K): N 121.819 121.819 119.213 2.606 RESID 8 (K): HA 4.290 4.290 4.505 -0.215 RESID 8 (K): C 177.015 177.015 176.080 0.935 RESID 8 (K): CA 56.455 56.455 55.654 0.801 RESID 8 (K): CB 33.341 33.341 32.409 0.932 RESID 8 (K): H 8.445 8.445 8.503 -0.058 RESID 9 (E): N 121.243 121.243 121.006 0.237 RESID 9 (E): HA 4.606 4.606 4.759 -0.153 RESID 9 (E): CA 54.480 54.480 53.777 0.703 RESID 9 (E): CB 29.572 29.572 30.024 -0.452 RESID 9 (E): H 8.313 8.313 7.825 0.488 RESID 10 (P): HA 4.335 4.335 4.454 -0.119 RESID 10 (P): C 177.491 177.491 177.614 -0.123 RESID 10 (P): CA 63.587 63.587 62.300 1.287 RESID 10 (P): CB 32.374 32.374 33.196 -0.822 RESID 11 (E): N 123.071 123.071 121.794 1.277 RESID 11 (E): HA 3.686 3.686 3.927 -0.241 RESID 11 (E): C 177.984 177.984 177.954 0.030 RESID 11 (E): CA 59.651 59.651 60.112 -0.461 RESID 11 (E): CB 29.819 29.819 28.445 1.374 RESID 11 (E): H 8.692 8.692 8.873 -0.181 RESID 12 (Q): N 116.079 116.079 115.710 0.369 RESID 12 (Q): HA 3.979 3.979 4.186 -0.207 RESID 12 (Q): C 177.579 177.579 177.163 0.416 RESID 12 (Q): CA 58.526 58.526 58.169 0.357 RESID 12 (Q): CB 28.112 28.112 28.055 0.057 RESID 12 (Q): H 8.647 8.647 8.433 0.214 RESID 13 (L): N 116.530 116.530 118.066 -1.536 RESID 13 (L): HA 4.264 4.264 4.311 -0.047 RESID 13 (L): C 177.080 177.080 177.943 -0.863 RESID 13 (L): CA 55.945 55.945 56.494 -0.549 RESID 13 (L): CB 42.317 42.317 42.566 -0.249 RESID 13 (L): H 7.471 7.471 7.624 -0.153 RESID 14 (R): N 116.981 116.981 113.444 3.537 RESID 14 (R): HA 4.417 4.417 4.515 -0.098 RESID 14 (R): C 172.996 172.996 175.922 -2.926 RESID 14 (R): CA 56.067 56.067 55.725 0.342 RESID 14 (R): CB 29.944 29.944 31.243 -1.299 RESID 14 (R): H 7.576 7.576 7.574 0.002 RESID 15 (K): N 119.990 119.990 122.551 -2.561 RESID 15 (K): HA 5.198 5.198 5.068 0.130 RESID 15 (K): CA 55.301 55.301 55.534 -0.233 RESID 15 (K): CB 35.888 35.888 35.133 0.755 RESID 15 (K): H 6.946 6.946 8.193 -1.247 RESID 16 (L): N 126.081 126.081 124.794 1.287 RESID 16 (L): HA 5.016 5.016 5.161 -0.145 RESID 16 (L): C 176.309 176.309 175.559 0.750 RESID 16 (L): CA 53.334 53.334 53.128 0.206 RESID 16 (L): CB 45.062 45.062 45.506 -0.444 RESID 16 (L): H 9.605 9.605 9.092 0.513 RESID 17 (F): N 123.569 123.569 124.273 -0.704 RESID 17 (F): HA 4.585 4.585 5.091 -0.506 RESID 17 (F): C 174.362 174.362 173.742 0.620 RESID 17 (F): CA 57.153 57.153 56.255 0.897 RESID 17 (F): CB 40.603 40.603 41.567 -0.964 RESID 17 (F): H 9.023 9.023 9.157 -0.134 RESID 18 (I): N 126.932 126.932 126.405 0.527 RESID 18 (I): HA 4.029 4.029 4.236 -0.207 RESID 18 (I): C 173.832 173.832 174.471 -0.639 RESID 18 (I): CA 59.156 59.156 57.974 1.182 RESID 18 (I): CB 36.909 36.909 37.467 -0.558 RESID 18 (I): H 8.486 8.486 8.415 0.071 RESID 19 (G): N 112.953 112.953 112.311 0.642 RESID 19 (G): C 174.426 174.426 173.881 0.545 RESID 19 (G): CA 43.611 43.611 43.136 0.475 RESID 19 (G): H 7.948 7.948 8.586 -0.638 RESID 20 (G): N 107.584 107.584 110.251 -2.667 RESID 20 (G): C 175.563 175.563 174.439 1.124 RESID 20 (G): CA 46.530 46.530 45.214 1.316 RESID 20 (G): H 8.542 8.542 8.161 0.381 RESID 21 (L): N 115.232 115.232 119.723 -4.491 RESID 21 (L): HA 4.025 4.025 4.165 -0.140 RESID 21 (L): C 179.121 179.121 176.499 2.622 RESID 21 (L): CA 54.192 54.192 54.828 -0.636 RESID 21 (L): CB 42.892 42.892 42.702 0.190 RESID 21 (L): H 7.472 7.472 7.953 -0.481 RESID 22 (S): N 114.737 114.737 114.436 0.301 RESID 22 (S): HA 4.125 4.125 4.601 -0.476 RESID 22 (S): C 177.842 177.842 175.286 2.556 RESID 22 (S): CA 57.635 57.635 57.981 -0.346 RESID 22 (S): CB 63.106 63.106 65.036 -1.930 RESID 22 (S): H 9.136 9.136 8.117 1.019 RESID 23 (F): N 128.194 128.194 120.731 7.463 RESID 23 (F): HA 4.307 4.307 4.851 -0.544 RESID 23 (F): C 175.626 175.626 175.536 0.090 RESID 23 (F): CA 60.205 60.205 58.522 1.683 RESID 23 (F): CB 37.570 37.570 39.692 -2.122 RESID 23 (F): H 9.034 9.034 9.060 -0.026 RESID 24 (E): N 116.093 116.093 116.936 -0.843 RESID 24 (E): HA 4.255 4.255 4.460 -0.205 RESID 24 (E): C 177.429 177.429 175.241 2.188 RESID 24 (E): CA 56.522 56.522 54.922 1.600 RESID 24 (E): CB 29.980 29.980 30.912 -0.932 RESID 24 (E): H 8.295 8.295 7.603 0.692 RESID 25 (T): N 118.836 118.836 118.080 0.756 RESID 25 (T): HA 4.091 4.091 4.286 -0.195 RESID 25 (T): C 174.238 174.238 173.882 0.356 RESID 25 (T): CA 64.862 64.862 63.608 1.254 RESID 25 (T): CB 68.584 68.584 69.293 -0.709 RESID 25 (T): H 7.280 7.280 7.364 -0.084 RESID 26 (T): N 119.434 119.434 115.463 3.971 RESID 26 (T): HA 4.484 4.484 4.576 -0.092 RESID 26 (T): C 174.563 174.563 175.143 -0.580 RESID 26 (T): CA 59.361 59.361 59.727 -0.366 RESID 26 (T): CB 72.727 72.727 72.387 0.340 RESID 26 (T): H 8.447 8.447 8.011 0.436 RESID 27 (D): N 120.342 120.342 122.122 -1.780 RESID 27 (D): HA 3.920 3.920 4.284 -0.364 RESID 27 (D): C 178.347 178.347 178.153 0.194 RESID 27 (D): CA 58.148 58.148 58.958 -0.810 RESID 27 (D): CB 39.954 39.954 40.587 -0.633 RESID 27 (D): H 8.794 8.794 8.840 -0.046 RESID 28 (E): N 116.494 116.494 118.256 -1.762 RESID 28 (E): HA 3.993 3.993 3.975 0.018 RESID 28 (E): C 178.987 178.987 178.661 0.326 RESID 28 (E): CA 60.281 60.281 59.488 0.793 RESID 28 (E): CB 29.193 29.193 29.120 0.073 RESID 28 (E): H 8.444 8.444 8.836 -0.392 RESID 29 (S): N 120.532 120.532 116.625 3.907 RESID 29 (S): HA 4.333 4.333 4.316 0.017 RESID 29 (S): C 178.125 178.125 176.637 1.488 RESID 29 (S): CA 61.720 61.720 61.376 0.344 RESID 29 (S): H 8.384 8.384 7.586 0.798 RESID 30 (L): N 126.754 126.754 124.088 2.666 RESID 30 (L): HA 4.080 4.080 4.164 -0.084 RESID 30 (L): C 178.341 178.341 177.652 0.689 RESID 30 (L): CA 58.073 58.073 57.801 0.272 RESID 30 (L): CB 42.524 42.524 41.667 0.857 RESID 30 (L): H 8.487 8.487 8.281 0.206 RESID 31 (R): N 121.192 121.192 119.288 1.904 RESID 31 (R): HA 3.863 3.863 3.883 -0.020 RESID 31 (R): C 177.765 177.765 178.242 -0.477 RESID 31 (R): CA 59.706 59.706 60.379 -0.673 RESID 31 (R): CB 30.648 30.648 30.143 0.505 RESID 31 (R): H 7.980 7.980 8.617 -0.637 RESID 32 (S): N 112.868 112.868 113.606 -0.738 RESID 32 (S): HA 4.104 4.104 4.155 -0.051 RESID 32 (S): C 176.416 176.416 176.375 0.041 RESID 32 (S): CA 61.437 61.437 62.407 -0.970 RESID 32 (S): CB 62.933 62.933 63.078 -0.145 RESID 32 (S): H 8.295 8.295 8.071 0.224 RESID 33 (H): N 115.910 115.910 121.748 -5.838 RESID 33 (H): HA 4.346 4.346 4.336 0.010 RESID 33 (H): C 177.510 177.510 177.704 -0.194 RESID 33 (H): CA 60.373 60.373 59.718 0.655 RESID 33 (H): CB 30.776 30.776 29.959 0.817 RESID 33 (H): H 7.406 7.406 7.783 -0.377 RESID 34 (F): N 113.562 113.562 118.833 -5.271 RESID 34 (F): HA 4.526 4.526 4.705 -0.179 RESID 34 (F): C 179.061 179.061 178.378 0.683 RESID 34 (F): CA 64.104 64.104 62.040 2.064 RESID 34 (F): CB 38.379 38.379 39.188 -0.809 RESID 34 (F): H 8.227 8.227 8.258 -0.031 RESID 35 (E): N 124.490 124.490 120.432 4.058 RESID 35 (E): HA 4.962 4.962 4.453 0.509 RESID 35 (E): C 176.476 176.476 177.702 -1.226 RESID 35 (E): CA 57.950 57.950 58.337 -0.387 RESID 35 (E): CB 28.690 28.690 29.317 -0.627 RESID 35 (E): H 9.219 9.219 8.709 0.510 RESID 36 (Q): N 116.596 116.596 117.314 -0.718 RESID 36 (Q): HA 3.706 3.706 3.962 -0.256 RESID 36 (Q): C 176.486 176.486 177.301 -0.815 RESID 36 (Q): CA 58.206 58.206 57.697 0.509 RESID 36 (Q): CB 27.731 27.731 28.268 -0.537 RESID 36 (Q): H 7.011 7.011 7.541 -0.530 RESID 37 (W): N 114.690 114.690 117.273 -2.583 RESID 37 (W): HA 4.481 4.481 4.848 -0.367 RESID 37 (W): C 173.662 173.662 176.697 -3.035 RESID 37 (W): CA 61.557 61.557 58.611 2.946 RESID 37 (W): CB 29.074 29.074 31.321 -2.247 RESID 37 (W): H 7.017 7.017 7.871 -0.854 RESID 38 (G): N 105.060 105.060 104.293 0.767 RESID 38 (G): C 171.596 171.596 172.507 -0.911 RESID 38 (G): CA 45.545 45.545 45.534 0.011 RESID 38 (G): H 7.294 7.294 7.707 -0.413 RESID 39 (T): N 117.179 117.179 118.410 -1.231 RESID 39 (T): HA 4.231 4.231 4.268 -0.037 RESID 39 (T): C 173.760 173.760 173.957 -0.197 RESID 39 (T): CA 62.904 62.904 64.686 -1.782 RESID 39 (T): CB 69.813 69.813 69.530 0.283 RESID 39 (T): H 8.770 8.770 9.157 -0.387 RESID 40 (L): N 126.702 126.702 126.787 -0.085 RESID 40 (L): HA 4.943 4.943 4.828 0.115 RESID 40 (L): C 178.358 178.358 177.538 0.820 RESID 40 (L): CA 52.969 52.969 53.693 -0.724 RESID 40 (L): CB 41.893 41.893 44.026 -2.132 RESID 40 (L): H 8.831 8.831 8.765 0.066 RESID 41 (T): N 117.175 117.175 115.403 1.772 RESID 41 (T): HA 4.197 4.197 4.388 -0.191 RESID 41 (T): C 175.050 175.050 174.647 0.403 RESID 41 (T): CA 62.668 62.668 62.677 -0.009 RESID 41 (T): CB 67.618 67.618 69.718 -2.099 RESID 41 (T): H 8.926 8.926 8.755 0.171 RESID 42 (D): N 118.764 118.764 120.755 -1.991 RESID 42 (D): HA 4.620 4.620 4.765 -0.145 RESID 42 (D): C 174.637 174.637 173.805 0.832 RESID 42 (D): CA 54.235 54.235 54.448 -0.213 RESID 42 (D): CB 44.253 44.253 44.439 -0.186 RESID 42 (D): H 7.513 7.513 7.836 -0.323 RESID 43 (C): N 123.632 123.632 123.547 0.085 RESID 43 (C): HA 4.842 4.842 5.301 -0.459 RESID 43 (C): C 171.885 171.885 172.596 -0.711 RESID 43 (C): CA 59.376 59.376 57.925 1.451 RESID 43 (C): CB 26.377 26.377 30.567 -4.190 RESID 43 (C): H 8.436 8.436 8.503 -0.067 RESID 44 (V): N 126.787 126.787 129.010 -2.223 RESID 44 (V): HA 4.576 4.576 4.855 -0.279 RESID 44 (V): C 173.371 173.371 173.350 0.021 RESID 44 (V): CA 60.151 60.151 60.568 -0.417 RESID 44 (V): CB 36.424 36.424 35.586 0.838 RESID 44 (V): H 8.737 8.737 9.113 -0.376 RESID 45 (V): N 125.522 125.522 128.688 -3.166 RESID 45 (V): HA 3.711 3.711 4.049 -0.338 RESID 45 (V): C 176.674 176.674 174.747 1.927 RESID 45 (V): CA 62.509 62.509 60.955 1.554 RESID 45 (V): CB 33.175 33.175 33.946 -0.771 RESID 45 (V): H 8.269 8.269 9.078 -0.809 RESID 46 (M): N 126.833 126.833 129.227 -2.394 RESID 46 (M): HA 4.441 4.441 4.324 0.117 RESID 46 (M): C 175.413 175.413 174.975 0.438 RESID 46 (M): CA 54.852 54.852 54.367 0.485 RESID 46 (M): CB 30.454 30.454 29.372 1.082 RESID 46 (M): H 8.445 8.445 8.356 0.089 RESID 47 (R): N 120.697 120.697 123.407 -2.710 RESID 47 (R): HA 4.838 4.838 4.646 0.192 RESID 47 (R): CA 54.308 54.308 54.776 -0.468 RESID 47 (R): CB 34.048 34.048 31.973 2.075 RESID 47 (R): H 8.308 8.308 7.914 0.394 RESID 48 (D): N 125.146 125.146 121.912 3.234 RESID 48 (D): HA 4.686 4.686 4.816 -0.130 RESID 48 (D): C 176.046 176.046 176.374 -0.328 RESID 48 (D): CA 52.106 52.106 52.421 -0.315 RESID 48 (D): CB 42.878 42.878 41.768 1.110 RESID 48 (D): H 8.577 8.577 8.394 0.183 RESID 49 (P): HA 4.310 4.310 4.304 0.006 RESID 49 (P): C 177.166 177.166 176.714 0.452 RESID 49 (P): CA 64.584 64.584 64.803 -0.219 RESID 49 (P): CB 32.136 32.136 31.773 0.363 RESID 50 (N): N 115.474 115.474 115.719 -0.245 RESID 50 (N): HA 4.723 4.723 4.694 0.029 RESID 50 (N): C 176.642 176.642 176.442 0.200 RESID 50 (N): CA 55.444 55.444 55.198 0.246 RESID 50 (N): CB 39.455 39.455 39.651 -0.196 RESID 50 (N): H 8.560 8.560 8.040 0.520 RESID 51 (T): N 108.788 108.788 112.231 -3.443 RESID 51 (T): HA 4.264 4.264 4.464 -0.200 RESID 51 (T): C 176.018 176.018 174.167 1.851 RESID 51 (T): CA 62.063 62.063 63.091 -1.028 RESID 51 (T): CB 70.768 70.768 69.901 0.867 RESID 51 (T): H 8.277 8.277 8.770 -0.493 RESID 52 (K): N 114.615 114.615 116.055 -1.440 RESID 52 (K): HA 3.917 3.917 3.958 -0.041 RESID 52 (K): C 175.376 175.376 174.917 0.459 RESID 52 (K): CA 57.902 57.902 57.026 0.876 RESID 52 (K): CB 29.293 29.293 29.765 -0.472 RESID 52 (K): H 8.091 8.091 8.173 -0.082 RESID 53 (R): N 120.395 120.395 116.746 3.649 RESID 53 (R): HA 4.169 4.169 4.307 -0.138 RESID 53 (R): C 176.619 176.619 175.808 0.811 RESID 53 (R): CA 56.233 56.233 52.922 3.311 RESID 53 (R): CB 31.045 31.045 31.424 -0.379 RESID 53 (R): H 7.847 7.847 7.432 0.415 RESID 54 (S): N 116.987 116.987 115.496 1.491 RESID 54 (S): HA 4.186 4.186 4.262 -0.076 RESID 54 (S): C 175.755 175.755 175.334 0.421 RESID 54 (S): CA 58.559 58.559 58.526 0.033 RESID 54 (S): CB 63.922 63.922 63.707 0.215 RESID 54 (S): H 8.810 8.810 7.792 1.018 RESID 55 (R): N 123.427 123.427 128.110 -4.683 RESID 55 (R): HA 4.403 4.403 4.393 0.010 RESID 55 (R): C 177.962 177.962 176.861 1.101 RESID 55 (R): CA 56.096 56.096 55.848 0.248 RESID 55 (R): CB 31.294 31.294 30.316 0.978 RESID 55 (R): H 8.976 8.976 8.670 0.306 RESID 56 (G): N 107.308 107.308 107.148 0.160 RESID 56 (G): C 171.856 171.856 173.693 -1.837 RESID 56 (G): CA 45.669 45.669 45.409 0.260 RESID 56 (G): H 9.375 9.375 8.017 1.358 RESID 57 (F): N 112.537 112.537 115.554 -3.017 RESID 57 (F): HA 5.201 5.201 5.430 -0.229 RESID 57 (F): C 172.646 172.646 173.011 -0.365 RESID 57 (F): CA 54.918 54.918 55.166 -0.248 RESID 57 (F): CB 41.743 41.743 41.014 0.730 RESID 57 (F): H 7.044 7.044 7.206 -0.162 RESID 58 (G): N 106.816 106.816 106.568 0.248 RESID 58 (G): C 169.931 169.931 171.094 -1.163 RESID 58 (G): CA 45.304 45.304 44.477 0.827 RESID 58 (G): H 8.345 8.345 8.299 0.046 RESID 59 (F): N 115.179 115.179 115.666 -0.487 RESID 59 (F): HA 5.645 5.645 5.404 0.241 RESID 59 (F): C 174.929 174.929 174.205 0.724 RESID 59 (F): CA 56.541 56.541 56.505 0.036 RESID 59 (F): CB 43.984 43.984 43.740 0.244 RESID 59 (F): H 8.903 8.903 8.576 0.327 RESID 60 (V): N 115.310 115.310 116.338 -1.028 RESID 60 (V): HA 4.540 4.540 4.836 -0.296 RESID 60 (V): C 173.246 173.246 175.202 -1.956 RESID 60 (V): CA 59.421 59.421 60.288 -0.868 RESID 60 (V): CB 34.678 34.678 33.542 1.136 RESID 60 (V): H 8.569 8.569 8.987 -0.418 RESID 61 (T): N 120.158 120.158 123.569 -3.411 RESID 61 (T): HA 5.068 5.068 4.763 0.305 RESID 61 (T): C 173.985 173.985 174.161 -0.176 RESID 61 (T): CA 61.033 61.033 62.429 -1.397 RESID 61 (T): CB 70.114 70.114 69.705 0.409 RESID 61 (T): H 8.180 8.180 8.801 -0.621 RESID 62 (Y): N 125.280 125.280 126.538 -1.258 RESID 62 (Y): HA 5.357 5.357 4.871 0.486 RESID 62 (Y): C 176.696 176.696 176.963 -0.267 RESID 62 (Y): CA 58.297 58.297 58.837 -0.540 RESID 62 (Y): CB 42.217 42.217 40.065 2.152 RESID 62 (Y): H 8.407 8.407 9.133 -0.726 RESID 63 (A): N 121.648 121.648 122.991 -1.343 RESID 63 (A): HA 4.052 4.052 4.260 -0.208 RESID 63 (A): C 178.252 178.252 177.588 0.664 RESID 63 (A): CA 55.269 55.269 54.351 0.918 RESID 63 (A): CB 19.068 19.068 19.534 -0.466 RESID 63 (A): H 8.749 8.749 8.980 -0.231 RESID 64 (T): N 105.238 105.238 112.535 -7.297 RESID 64 (T): HA 4.902 4.902 4.794 0.108 RESID 64 (T): C 174.667 174.667 174.733 -0.066 RESID 64 (T): CA 59.184 59.184 60.482 -1.298 RESID 64 (T): CB 73.193 73.193 72.117 1.076 RESID 64 (T): H 7.992 7.992 8.132 -0.140 RESID 65 (V): N 120.939 120.939 123.703 -2.764 RESID 65 (V): HA 3.670 3.670 3.766 -0.096 RESID 65 (V): C 177.446 177.446 176.977 0.469 RESID 65 (V): CA 65.535 65.535 65.237 0.298 RESID 65 (V): CB 31.538 31.538 32.063 -0.525 RESID 65 (V): H 8.968 8.968 8.785 0.183 RESID 66 (E): N 120.818 120.818 118.812 2.006 RESID 66 (E): HA 4.045 4.045 3.889 0.156 RESID 66 (E): C 180.056 180.056 178.828 1.228 RESID 66 (E): CA 60.430 60.430 60.080 0.351 RESID 66 (E): CB 28.909 28.909 28.919 -0.010 RESID 66 (E): H 8.686 8.686 8.883 -0.197 RESID 67 (E): N 120.729 120.729 118.516 2.213 RESID 67 (E): HA 3.853 3.853 4.066 -0.213 RESID 67 (E): C 177.040 177.040 178.712 -1.672 RESID 67 (E): CA 59.391 59.391 58.626 0.765 RESID 67 (E): CB 29.590 29.590 29.551 0.039 RESID 67 (E): H 7.487 7.487 7.470 0.017 RESID 68 (V): N 118.408 118.408 119.911 -1.503 RESID 68 (V): HA 3.165 3.165 2.931 0.234 RESID 68 (V): C 178.293 178.293 177.357 0.936 RESID 68 (V): CA 66.391 66.391 66.605 -0.214 RESID 68 (V): CB 31.092 31.092 31.748 -0.656 RESID 68 (V): H 6.882 6.882 7.105 -0.223 RESID 69 (D): N 119.356 119.356 119.904 -0.548 RESID 69 (D): HA 4.128 4.128 4.222 -0.094 RESID 69 (D): C 178.765 178.765 178.037 0.728 RESID 69 (D): CA 57.394 57.394 57.666 -0.272 RESID 69 (D): CB 39.879 39.879 40.784 -0.905 RESID 69 (D): H 8.109 8.109 7.881 0.228 RESID 70 (A): N 123.031 123.031 121.298 1.733 RESID 70 (A): HA 4.070 4.070 4.015 0.055 RESID 70 (A): C 180.518 180.518 179.289 1.229 RESID 70 (A): CA 55.209 55.209 55.204 0.005 RESID 70 (A): CB 18.104 18.104 18.287 -0.183 RESID 70 (A): H 7.736 7.736 7.689 0.047 RESID 71 (A): N 121.446 121.446 119.129 2.317 RESID 71 (A): HA 3.034 3.034 3.868 -0.834 RESID 71 (A): C 182.248 182.248 179.875 2.373 RESID 71 (A): CA 55.251 55.251 54.565 0.686 RESID 71 (A): CB 17.976 17.976 18.479 -0.503 RESID 71 (A): H 8.101 8.101 7.090 1.011 RESID 72 (M): N 118.027 118.027 117.515 0.512 RESID 72 (M): HA 4.430 4.430 4.294 0.136 RESID 72 (M): C 179.409 179.409 178.122 1.287 RESID 72 (M): CA 56.379 56.379 57.806 -1.427 RESID 72 (M): CB 30.498 30.498 32.263 -1.765 RESID 72 (M): H 8.681 8.681 8.349 0.332 RESID 73 (N): N 119.415 119.415 116.387 3.028 RESID 73 (N): HA 4.627 4.627 4.682 -0.055 RESID 73 (N): C 175.014 175.014 176.076 -1.062 RESID 73 (N): CA 54.323 54.323 54.236 0.087 RESID 73 (N): CB 38.468 38.468 38.940 -0.472 RESID 73 (N): H 8.096 8.096 8.392 -0.296 RESID 74 (A): N 122.253 122.253 121.178 1.075 RESID 74 (A): HA 4.299 4.299 4.215 0.084 RESID 74 (A): C 175.305 175.305 177.099 -1.794 RESID 74 (A): CA 51.273 51.273 51.289 -0.016 RESID 74 (A): CB 18.922 18.922 18.942 -0.020 RESID 74 (A): H 6.966 6.966 7.060 -0.094 RESID 75 (R): N 116.833 116.833 120.762 -3.929 RESID 75 (R): HA 3.608 3.608 4.105 -0.497 RESID 75 (R): CA 55.086 55.086 55.663 -0.577 RESID 75 (R): CB 30.199 30.199 30.284 -0.085 RESID 75 (R): H 6.749 6.749 7.233 -0.484 RESID 76 (P): HA 4.434 4.434 4.558 -0.124 RESID 76 (P): C 175.590 175.590 176.078 -0.488 RESID 76 (P): CA 61.614 61.614 62.634 -1.020 RESID 76 (P): CB 34.982 34.982 32.805 2.177 RESID 77 (H): N 122.039 122.039 116.962 5.077 RESID 77 (H): HA 4.559 4.559 4.876 -0.317 RESID 77 (H): C 173.137 173.137 173.647 -0.510 RESID 77 (H): CA 56.231 56.231 55.505 0.726 RESID 77 (H): CB 32.909 32.909 33.900 -0.991 RESID 77 (H): H 9.384 9.384 8.268 1.116 RESID 78 (K): N 125.607 125.607 123.872 1.735 RESID 78 (K): HA 4.939 4.939 5.276 -0.337 RESID 78 (K): C 174.858 174.858 174.869 -0.011 RESID 78 (K): CA 54.755 54.755 55.209 -0.454 RESID 78 (K): CB 33.475 33.475 34.649 -1.174 RESID 78 (K): H 8.485 8.485 8.606 -0.121 RESID 79 (V): N 124.596 124.596 125.648 -1.052 RESID 79 (V): HA 3.955 3.955 4.020 -0.065 RESID 79 (V): C 176.295 176.295 175.941 0.354 RESID 79 (V): CA 60.737 60.737 60.598 0.139 RESID 79 (V): CB 33.249 33.249 32.458 0.791 RESID 79 (V): H 8.581 8.581 8.120 0.461 RESID 80 (D): N 128.668 128.668 126.489 2.179 RESID 80 (D): HA 4.228 4.228 4.321 -0.093 RESID 80 (D): C 175.744 175.744 176.024 -0.280 RESID 80 (D): CA 55.882 55.882 54.995 0.887 RESID 80 (D): CB 39.692 39.692 40.467 -0.775 RESID 80 (D): H 9.553 9.553 9.196 0.357 RESID 81 (G): N 101.527 101.527 103.504 -1.977 RESID 81 (G): C 173.560 173.560 173.554 0.006 RESID 81 (G): CA 45.445 45.445 45.563 -0.118 RESID 81 (G): H 8.488 8.488 8.553 -0.065 RESID 82 (R): N 120.493 120.493 119.580 0.913 RESID 82 (R): HA 4.640 4.640 4.639 0.001 RESID 82 (R): C 174.512 174.512 174.702 -0.190 RESID 82 (R): CA 53.161 53.161 54.325 -1.164 RESID 82 (R): CB 32.507 32.507 33.181 -0.674 RESID 82 (R): H 7.555 7.555 7.220 0.335 RESID 83 (V): N 124.855 124.855 126.841 -1.986 RESID 83 (V): HA 4.501 4.501 4.421 0.080 RESID 83 (V): C 176.701 176.701 175.502 1.199 RESID 83 (V): CA 63.290 63.290 62.305 0.985 RESID 83 (V): CB 30.867 30.867 31.056 -0.189 RESID 83 (V): H 8.633 8.633 8.591 0.042 RESID 84 (V): N 122.944 122.944 124.099 -1.155 RESID 84 (V): HA 4.667 4.667 4.987 -0.320 RESID 84 (V): C 174.969 174.969 174.591 0.378 RESID 84 (V): CA 59.499 59.499 59.081 0.418 RESID 84 (V): CB 32.761 32.761 34.316 -1.555 RESID 84 (V): H 8.391 8.391 8.813 -0.422 RESID 85 (E): N 120.907 120.907 123.711 -2.804 RESID 85 (E): HA 5.087 5.087 4.958 0.129 RESID 85 (E): CA 52.949 52.949 52.384 0.565 RESID 85 (E): CB 31.367 31.367 31.923 -0.556 RESID 85 (E): H 8.681 8.681 9.048 -0.367 RESID 86 (P): HA 5.383 5.383 5.363 0.020 RESID 86 (P): C 175.908 175.908 175.979 -0.071 RESID 86 (P): CA 61.444 61.444 62.534 -1.090 RESID 86 (P): CB 32.657 32.657 33.094 -0.437 RESID 87 (K): N 121.252 121.252 120.235 1.017 RESID 87 (K): HA 4.688 4.688 5.073 -0.385 RESID 87 (K): C 175.676 175.676 176.340 -0.664 RESID 87 (K): CA 55.101 55.101 53.441 1.660 RESID 87 (K): CB 36.608 36.608 36.773 -0.165 RESID 87 (K): H 9.397 9.397 8.927 0.470 RESID 88 (R): N 123.272 123.272 121.170 2.102 RESID 88 (R): HA 4.375 4.375 4.497 -0.122 RESID 88 (R): C 177.011 177.011 176.561 0.450 RESID 88 (R): CA 57.209 57.209 55.431 1.778 RESID 88 (R): CB 30.452 30.452 31.090 -0.638 RESID 88 (R): H 8.940 8.940 8.988 -0.048 RESID 89 (A): N 126.260 126.260 130.540 -4.280 RESID 89 (A): HA 4.259 4.259 4.603 -0.344 RESID 89 (A): C 177.452 177.452 176.485 0.967 RESID 89 (A): CA 53.712 53.712 51.905 1.807 RESID 89 (A): CB 18.824 18.824 18.227 0.597 RESID 89 (A): H 8.424 8.424 8.484 -0.060 RESID 90 (V): N 115.835 115.835 122.893 -7.058 RESID 90 (V): HA 4.182 4.182 4.018 0.165 RESID 90 (V): C 175.397 175.397 175.832 -0.435 RESID 90 (V): CA 61.516 61.516 62.555 -1.039 RESID 90 (V): CB 33.448 33.448 33.129 0.320 RESID 90 (V): H 7.892 7.892 7.736 0.156 RESID 91 (S): N 119.224 119.224 118.921 0.303 RESID 91 (S): HA 4.420 4.420 4.320 0.100 RESID 91 (S): CA 57.888 57.888 59.417 -1.529 RESID 91 (S): CB 63.788 63.788 63.942 -0.154 RESID 91 (S): H 8.327 8.327 8.725 -0.398 RESID 92 (R): HA 4.231 4.231 3.951 0.280 RESID 92 (R): C 176.651 176.651 177.943 -1.292 RESID 92 (R): CA 56.671 56.671 59.633 -2.962 RESID 92 (R): CB 30.776 30.776 30.057 0.719 RESID 92 (R): H 8.425 8.425 8.740 -0.315 RESID 93 (E): N 121.483 121.483 117.815 3.668 RESID 93 (E): HA 4.181 4.181 4.067 0.114 RESID 93 (E): C 176.605 176.605 179.066 -2.461 RESID 93 (E): CA 57.185 57.185 59.133 -1.948 RESID 93 (E): CB 30.015 30.015 29.241 0.774 RESID 93 (E): H 8.503 8.503 8.448 0.055 RESID 94 (D): N 121.305 121.305 119.672 1.633 RESID 94 (D): HA 4.540 4.540 4.431 0.109 RESID 94 (D): C 176.744 176.744 178.777 -2.033 RESID 94 (D): CA 54.678 54.678 56.468 -1.790 RESID 94 (D): CB 41.183 41.183 40.833 0.350 RESID 94 (D): H 8.229 8.229 7.865 0.364 RESID 95 (S): N 115.787 115.787 114.261 1.526 RESID 95 (S): HA 4.286 4.286 3.969 0.317 RESID 95 (S): C 174.602 174.602 175.274 -0.672 RESID 95 (S): CA 58.957 58.957 60.363 -1.406 RESID 95 (S): CB 64.524 64.524 63.018 1.506 RESID 95 (S): H 8.109 8.109 8.061 0.048 RESID 96 (Q): N 120.796 120.796 118.432 2.364 RESID 96 (Q): HA 4.297 4.297 4.294 0.003 RESID 96 (Q): C 175.742 175.742 175.825 -0.083 RESID 96 (Q): CA 55.721 55.721 55.494 0.227 RESID 96 (Q): CB 29.313 29.313 29.609 -0.296 RESID 96 (Q): H 8.161 8.161 7.313 0.848 RESID 97 (R): N 122.462 122.462 120.762 1.700 RESID 97 (R): HA 4.552 4.552 4.661 -0.109 RESID 97 (R): CA 54.096 54.096 52.718 1.378 RESID 97 (R): CB 30.115 30.115 29.099 1.016 RESID 97 (R): H 8.029 8.029 7.683 0.346 RESID 98 (P): HA 4.362 4.362 4.295 0.067 RESID 98 (P): C 177.715 177.715 177.545 0.170 RESID 98 (P): CA 63.592 63.592 63.705 -0.113 RESID 98 (P): CB 31.955 31.955 31.230 0.725 RESID 99 (G): N 109.572 109.572 112.958 -3.386 RESID 99 (G): C 174.356 174.356 175.049 -0.693 RESID 99 (G): CA 45.395 45.395 44.663 0.732 RESID 99 (G): H 8.516 8.516 8.585 -0.069 RESID 100 (A): N 123.418 123.418 123.199 0.219 RESID 100 (A): HA 4.141 4.141 3.958 0.183 RESID 100 (A): CA 53.160 53.160 53.826 -0.666 RESID 100 (A): CB 19.185 19.185 19.079 0.106 RESID 100 (A): H 8.015 8.015 7.330 0.685 RESID 101 (H): HA 4.502 4.502 4.567 -0.065 RESID 101 (H): C 175.102 175.102 174.394 0.708 RESID 101 (H): CA 56.309 56.309 54.019 2.291 RESID 101 (H): CB 30.450 30.450 28.359 2.091 RESID 102 (L): N 122.495 122.495 118.550 3.945 RESID 102 (L): HA 4.263 4.263 4.442 -0.179 RESID 102 (L): C 177.020 177.020 178.175 -1.155 RESID 102 (L): CA 54.934 54.934 53.922 1.012 RESID 102 (L): CB 42.414 42.414 43.227 -0.813 RESID 102 (L): H 7.774 7.774 7.119 0.655 RESID 103 (T): N 115.720 115.720 116.606 -0.886 RESID 103 (T): HA 4.220 4.220 4.229 -0.009 RESID 103 (T): C 174.185 174.185 173.784 0.401 RESID 103 (T): CA 60.917 60.917 61.649 -0.732 RESID 103 (T): CB 69.340 69.340 67.146 2.194 RESID 103 (T): H 8.001 8.001 8.442 -0.441 RESID 104 (V): N 122.004 122.004 123.864 -1.860 RESID 104 (V): HA 4.330 4.330 4.218 0.112 RESID 104 (V): C 175.294 175.294 175.920 -0.626 RESID 104 (V): CA 61.877 61.877 62.615 -0.738 RESID 104 (V): CB 34.220 34.220 31.663 2.557 RESID 104 (V): H 8.191 8.191 7.613 0.578 RESID 105 (K): N 121.406 121.406 126.298 -4.892 RESID 105 (K): HA 4.498 4.498 4.585 -0.087 RESID 105 (K): C 173.482 173.482 175.769 -2.287 RESID 105 (K): CA 56.433 56.433 55.481 0.952 RESID 105 (K): CB 33.245 33.245 32.967 0.278 RESID 105 (K): H 8.672 8.672 8.466 0.206 RESID 106 (K): N 121.756 121.756 119.838 1.918 RESID 106 (K): HA 5.623 5.623 5.576 0.047 RESID 106 (K): C 175.153 175.153 175.345 -0.192 RESID 106 (K): CA 54.537 54.537 54.749 -0.212 RESID 106 (K): CB 37.407 37.407 36.168 1.239 RESID 106 (K): H 7.134 7.134 7.699 -0.565 RESID 107 (I): N 115.982 115.982 118.284 -2.302 RESID 107 (I): HA 5.110 5.110 5.157 -0.047 RESID 107 (I): C 174.525 174.525 174.075 0.450 RESID 107 (I): CA 59.009 59.009 59.068 -0.059 RESID 107 (I): CB 40.552 40.552 41.433 -0.881 RESID 107 (I): H 8.948 8.948 8.684 0.264 RESID 108 (F): N 124.182 124.182 124.999 -0.817 RESID 108 (F): HA 4.696 4.696 4.327 0.369 RESID 108 (F): C 173.422 173.422 173.362 0.060 RESID 108 (F): CA 56.567 56.567 55.863 0.704 RESID 108 (F): CB 41.596 41.596 41.554 0.042 RESID 108 (F): H 9.103 9.103 8.943 0.160 RESID 109 (V): N 126.956 126.956 126.859 0.097 RESID 109 (V): HA 4.497 4.497 4.829 -0.332 RESID 109 (V): C 174.097 174.097 174.214 -0.117 RESID 109 (V): CA 60.493 60.493 59.882 0.611 RESID 109 (V): CB 33.266 33.266 32.879 0.387 RESID 109 (V): H 8.338 8.338 8.265 0.073 RESID 110 (G): N 113.617 113.617 112.772 0.845 RESID 110 (G): C 174.325 174.325 173.236 1.089 RESID 110 (G): CA 44.011 44.011 43.437 0.574 RESID 110 (G): H 9.173 9.173 8.717 0.456 RESID 111 (G): N 106.411 106.411 110.393 -3.982 RESID 111 (G): CA 46.359 46.359 45.075 1.284 RESID 111 (G): H 8.221 8.221 8.798 -0.577 RESID 116 (T): HA 4.322 4.322 4.680 -0.358 RESID 116 (T): C 173.380 173.380 174.290 -0.910 RESID 116 (T): CA 63.000 63.000 61.893 1.107 RESID 117 (E): N 130.298 130.298 126.136 4.162 RESID 117 (E): HA 4.632 4.632 4.564 0.068 RESID 117 (E): C 177.632 177.632 175.926 1.706 RESID 117 (E): CA 53.853 53.853 54.036 -0.183 RESID 117 (E): CB 32.977 32.977 31.408 1.569 RESID 117 (E): H 11.190 11.190 8.613 2.577 RESID 118 (E): N 122.126 122.126 121.711 0.415 RESID 118 (E): HA 3.627 3.627 3.936 -0.309 RESID 118 (E): C 179.294 179.294 178.336 0.958 RESID 118 (E): CA 61.689 61.689 60.031 1.658 RESID 118 (E): CB 29.075 29.075 29.442 -0.367 RESID 118 (E): H 9.339 9.339 8.775 0.564 RESID 119 (H): N 113.514 113.514 115.332 -1.818 RESID 119 (H): HA 4.265 4.265 4.411 -0.146 RESID 119 (H): C 176.566 176.566 178.090 -1.524 RESID 119 (H): CA 58.917 58.917 58.650 0.267 RESID 119 (H): CB 28.187 28.187 29.381 -1.194 RESID 119 (H): H 8.240 8.240 8.404 -0.164 RESID 120 (H): N 118.629 118.629 119.320 -0.691 RESID 120 (H): HA 4.332 4.332 4.285 0.047 RESID 120 (H): C 179.713 179.713 177.504 2.209 RESID 120 (H): CA 60.310 60.310 58.766 1.544 RESID 120 (H): CB 32.233 32.233 30.018 2.215 RESID 120 (H): H 6.474 6.474 7.392 -0.918 RESID 121 (L): N 117.249 117.249 115.885 1.364 RESID 121 (L): HA 4.179 4.179 4.384 -0.205 RESID 121 (L): C 178.020 178.020 178.332 -0.312 RESID 121 (L): CA 57.924 57.924 57.244 0.680 RESID 121 (L): CB 42.577 42.577 41.841 0.736 RESID 121 (L): H 7.132 7.132 7.661 -0.529 RESID 122 (R): N 121.766 121.766 121.492 0.274 RESID 122 (R): HA 3.741 3.741 4.098 -0.357 RESID 122 (R): C 177.023 177.023 177.929 -0.906 RESID 122 (R): CA 60.508 60.508 59.669 0.839 RESID 122 (R): CB 30.256 30.256 29.704 0.552 RESID 122 (R): H 8.759 8.759 8.716 0.043 RESID 123 (D): N 116.299 116.299 118.374 -2.075 RESID 123 (D): HA 4.294 4.294 4.586 -0.292 RESID 123 (D): C 178.057 178.057 178.309 -0.252 RESID 123 (D): CA 57.076 57.076 57.554 -0.478 RESID 123 (D): CB 40.572 40.572 40.813 -0.241 RESID 123 (D): H 8.423 8.423 8.040 0.383 RESID 124 (Y): N 115.172 115.172 120.698 -5.526 RESID 124 (Y): HA 4.338 4.338 4.179 0.159 RESID 124 (Y): C 177.688 177.688 178.187 -0.499 RESID 124 (Y): CA 61.660 61.660 61.438 0.222 RESID 124 (Y): CB 39.847 39.847 38.651 1.196 RESID 124 (Y): H 7.212 7.212 7.500 -0.288 RESID 125 (F): N 113.932 113.932 117.557 -3.625 RESID 125 (F): HA 4.515 4.515 4.321 0.194 RESID 125 (F): C 178.209 178.209 178.367 -0.158 RESID 125 (F): CA 63.404 63.404 61.414 1.990 RESID 125 (F): CB 38.614 38.614 38.440 0.174 RESID 125 (F): H 8.802 8.802 8.723 0.079 RESID 126 (E): N 120.515 120.515 119.256 1.259 RESID 126 (E): HA 4.884 4.884 4.429 0.455 RESID 126 (E): C 177.936 177.936 177.403 0.533 RESID 126 (E): CA 58.560 58.560 58.249 0.311 RESID 126 (E): CB 28.516 28.516 29.260 -0.744 RESID 126 (E): H 8.869 8.869 8.097 0.772 RESID 127 (Q): N 115.855 115.855 115.983 -0.128 RESID 127 (Q): HA 4.055 4.055 3.972 0.083 RESID 127 (Q): C 176.656 176.656 177.713 -1.057 RESID 127 (Q): CA 57.566 57.566 57.875 -0.309 RESID 127 (Q): CB 29.047 29.047 28.716 0.331 RESID 127 (Q): H 7.105 7.105 7.609 -0.504 RESID 128 (Y): N 116.626 116.626 116.388 0.238 RESID 128 (Y): HA 4.328 4.328 4.412 -0.084 RESID 128 (Y): C 175.596 175.596 175.342 0.254 RESID 128 (Y): CA 59.492 59.492 59.583 -0.091 RESID 128 (Y): CB 39.539 39.539 40.031 -0.492 RESID 128 (Y): H 7.950 7.950 7.832 0.118 RESID 129 (G): N 107.386 107.386 102.578 4.808 RESID 129 (G): C 170.407 170.407 172.022 -1.615 RESID 129 (G): CA 44.819 44.819 45.304 -0.485 RESID 129 (G): H 7.492 7.492 7.630 -0.138 RESID 130 (K): N 117.786 117.786 121.283 -3.497 RESID 130 (K): HA 4.315 4.315 4.419 -0.104 RESID 130 (K): C 177.097 177.097 175.330 1.767 RESID 130 (K): CA 56.938 56.938 56.199 0.739 RESID 130 (K): CB 33.199 33.199 33.324 -0.125 RESID 130 (K): H 8.135 8.135 8.620 -0.485 RESID 131 (I): N 127.829 127.829 126.726 1.103 RESID 131 (I): HA 3.681 3.681 3.799 -0.118 RESID 131 (I): C 175.841 175.841 176.016 -0.175 RESID 131 (I): CA 61.625 61.625 60.471 1.154 RESID 131 (I): CB 40.441 40.441 39.293 1.148 RESID 131 (I): H 8.917 8.917 8.535 0.382 RESID 132 (E): N 128.437 128.437 127.996 0.441 RESID 132 (E): HA 4.320 4.320 4.273 0.047 RESID 132 (E): C 176.192 176.192 175.785 0.407 RESID 132 (E): CA 57.816 57.816 58.295 -0.479 RESID 132 (E): CB 31.670 31.670 30.950 0.720 RESID 132 (E): H 9.136 9.136 8.608 0.528 RESID 133 (V): N 115.096 115.096 116.525 -1.429 RESID 133 (V): HA 4.316 4.316 4.252 0.064 RESID 133 (V): C 172.860 172.860 173.756 -0.896 RESID 133 (V): CA 61.258 61.258 61.029 0.229 RESID 133 (V): CB 35.526 35.526 35.474 0.052 RESID 133 (V): H 7.272 7.272 7.450 -0.178 RESID 134 (I): N 126.870 126.870 125.067 1.803 RESID 134 (I): HA 4.464 4.464 4.392 0.072 RESID 134 (I): C 174.004 174.004 175.105 -1.101 RESID 134 (I): CA 60.904 60.904 60.406 0.498 RESID 134 (I): CB 40.408 40.408 39.811 0.597 RESID 134 (I): H 8.566 8.566 8.646 -0.080 RESID 135 (E): N 128.037 128.037 128.810 -0.773 RESID 135 (E): HA 4.642 4.642 4.655 -0.013 RESID 135 (E): C 174.883 174.883 174.888 -0.005 RESID 135 (E): CA 54.640 54.640 55.357 -0.717 RESID 135 (E): CB 33.259 33.259 30.703 2.556 RESID 135 (E): H 9.019 9.019 8.810 0.209 RESID 136 (I): N 126.668 126.668 125.736 0.932 RESID 136 (I): HA 3.898 3.898 4.331 -0.433 RESID 136 (I): C 176.157 176.157 175.468 0.689 RESID 136 (I): CA 61.336 61.336 59.684 1.652 RESID 136 (I): CB 37.397 37.397 37.755 -0.358 RESID 136 (I): H 8.967 8.967 8.566 0.401 RESID 137 (M): N 126.115 126.115 128.678 -2.563 RESID 137 (M): HA 4.679 4.679 4.745 -0.066 RESID 137 (M): C 176.723 176.723 174.988 1.735 RESID 137 (M): CA 55.163 55.163 53.036 2.127 RESID 137 (M): CB 30.841 30.841 31.267 -0.426 RESID 137 (M): H 7.656 7.656 8.445 -0.789 RESID 138 (T): N 116.735 116.735 115.035 1.700 RESID 138 (T): HA 4.746 4.746 4.651 0.095 RESID 138 (T): C 173.642 173.642 173.229 0.413 RESID 138 (T): CA 60.385 60.385 60.141 0.244 RESID 138 (T): CB 72.028 72.028 71.999 0.030 RESID 138 (T): H 8.551 8.551 8.414 0.137 RESID 139 (D): N 123.899 123.899 121.820 2.079 RESID 139 (D): HA 4.677 4.677 4.701 -0.024 RESID 139 (D): CA 53.728 53.728 53.248 0.480 RESID 139 (D): CB 42.270 42.270 42.153 0.117 RESID 139 (D): H 8.818 8.818 8.723 0.095 RESID 140 (R): HA 4.037 4.037 4.174 -0.137 RESID 140 (R): C 177.886 177.886 177.516 0.370 RESID 140 (R): CB 29.886 29.886 29.803 0.083 RESID 141 (G): N 107.951 107.951 106.766 1.185 RESID 141 (G): C 174.861 174.861 175.232 -0.371 RESID 141 (G): CA 46.490 46.490 45.975 0.515 RESID 141 (G): H 8.635 8.635 8.307 0.328 RESID 142 (S): N 114.044 114.044 116.269 -2.225 RESID 142 (S): HA 4.533 4.533 4.546 -0.013 RESID 142 (S): C 176.080 176.080 175.136 0.944 RESID 142 (S): CA 58.429 58.429 58.528 -0.099 RESID 142 (S): CB 65.439 65.439 64.459 0.980 RESID 142 (S): H 8.034 8.034 8.905 -0.871 RESID 143 (G): N 112.348 112.348 109.447 2.901 RESID 143 (G): C 173.949 173.949 173.849 0.100 RESID 143 (G): CA 45.703 45.703 45.266 0.437 RESID 143 (G): H 8.363 8.363 8.342 0.021 RESID 144 (K): N 119.966 119.966 120.665 -0.699 RESID 144 (K): HA 4.273 4.273 4.549 -0.276 RESID 144 (K): C 176.969 176.969 176.422 0.547 RESID 144 (K): CA 56.145 56.145 54.035 2.110 RESID 144 (K): CB 33.378 33.378 33.657 -0.279 RESID 144 (K): H 7.786 7.786 7.568 0.218 RESID 145 (K): N 123.668 123.668 123.788 -0.120 RESID 145 (K): HA 4.187 4.187 4.138 0.049 RESID 145 (K): C 177.498 177.498 177.023 0.475 RESID 145 (K): CA 57.392 57.392 57.385 0.007 RESID 145 (K): CB 32.577 32.577 32.642 -0.065 RESID 145 (K): H 8.968 8.968 8.616 0.352 RESID 146 (R): N 119.700 119.700 124.013 -4.313 RESID 146 (R): HA 4.294 4.294 4.341 -0.047 RESID 146 (R): CA 56.365 56.365 54.599 1.766 RESID 146 (R): CB 30.786 30.786 29.554 1.232 RESID 146 (R): H 8.095 8.095 8.259 -0.164 RESID 147 (G): N 110.572 110.572 107.544 3.028 RESID 147 (G): C 173.384 173.384 173.226 0.158 RESID 147 (G): CA 45.440 45.440 45.581 -0.141 RESID 147 (G): H 8.401 8.401 8.605 -0.204 RESID 148 (F): N 114.199 114.199 114.122 0.077 RESID 148 (F): HA 5.194 5.194 5.509 -0.315 RESID 148 (F): C 172.409 172.409 172.762 -0.353 RESID 148 (F): CA 55.282 55.282 55.147 0.135 RESID 148 (F): CB 41.869 41.869 41.169 0.701 RESID 148 (F): H 7.255 7.255 7.046 0.209 RESID 149 (A): N 121.427 121.427 120.607 0.820 RESID 149 (A): HA 4.966 4.966 4.849 0.117 RESID 149 (A): C 174.084 174.084 174.564 -0.480 RESID 149 (A): CA 49.755 49.755 50.684 -0.930 RESID 149 (A): CB 25.094 25.094 22.657 2.437 RESID 149 (A): H 8.786 8.786 8.884 -0.098 RESID 150 (F): N 114.425 114.425 115.916 -1.491 RESID 150 (F): HA 5.874 5.874 5.578 0.296 RESID 150 (F): C 176.196 176.196 174.578 1.618 RESID 150 (F): CA 56.070 56.070 57.056 -0.986 RESID 150 (F): CB 43.251 43.251 44.513 -1.262 RESID 150 (F): H 8.689 8.689 9.058 -0.369 RESID 151 (V): N 122.489 122.489 120.977 1.512 RESID 151 (V): HA 4.375 4.375 4.461 -0.086 RESID 151 (V): C 173.932 173.932 174.721 -0.789 RESID 151 (V): CA 61.454 61.454 61.373 0.081 RESID 151 (V): CB 33.869 33.869 35.353 -1.484 RESID 151 (V): H 8.559 8.559 8.739 -0.180 RESID 152 (T): N 123.112 123.112 122.659 0.453 RESID 152 (T): HA 4.995 4.995 4.984 0.011 RESID 152 (T): C 174.047 174.047 173.781 0.266 RESID 152 (T): CA 61.931 61.931 62.392 -0.461 RESID 152 (T): CB 69.689 69.689 70.018 -0.329 RESID 152 (T): H 8.723 8.723 8.761 -0.038 RESID 153 (F): N 127.746 127.746 126.662 1.084 RESID 153 (F): HA 4.840 4.840 4.696 0.144 RESID 153 (F): C 174.720 174.720 174.788 -0.068 RESID 153 (F): CA 58.098 58.098 58.118 -0.020 RESID 153 (F): CB 41.706 41.706 41.755 -0.049 RESID 153 (F): H 9.368 9.368 9.261 0.107 RESID 154 (D): N 118.371 118.371 119.288 -0.917 RESID 154 (D): HA 4.486 4.486 4.741 -0.255 RESID 154 (D): C 175.668 175.668 175.473 0.195 RESID 154 (D): CA 56.114 56.114 56.059 0.055 RESID 154 (D): CB 42.576 42.576 42.718 -0.142 RESID 154 (D): H 8.196 8.196 8.714 -0.518 RESID 155 (D): N 117.144 117.144 117.660 -0.516 RESID 155 (D): HA 4.909 4.909 4.928 -0.019 RESID 155 (D): C 176.392 176.392 176.229 0.163 RESID 155 (D): CA 52.615 52.615 52.602 0.013 RESID 155 (D): CB 44.471 44.471 44.104 0.367 RESID 155 (D): H 8.323 8.323 7.846 0.477 RESID 156 (H): N 121.508 121.508 121.921 -0.413 RESID 156 (H): HA 4.336 4.336 4.565 -0.229 RESID 156 (H): C 176.855 176.855 176.342 0.513 RESID 156 (H): CA 58.593 58.593 57.475 1.118 RESID 156 (H): CB 29.703 29.703 29.616 0.087 RESID 156 (H): H 8.492 8.492 8.566 -0.074 RESID 157 (D): N 122.539 122.539 119.966 2.573 RESID 157 (D): HA 4.254 4.254 4.326 -0.072 RESID 157 (D): C 178.233 178.233 178.227 0.006 RESID 157 (D): CA 57.047 57.047 57.573 -0.526 RESID 157 (D): CB 40.875 40.875 40.635 0.240 RESID 157 (D): H 8.345 8.345 8.203 0.142 RESID 158 (S): N 113.623 113.623 113.789 -0.166 RESID 158 (S): HA 3.899 3.899 4.219 -0.320 RESID 158 (S): C 174.750 174.750 175.949 -1.199 RESID 158 (S): CA 61.914 61.914 61.257 0.657 RESID 158 (S): CB 63.088 63.088 62.587 0.501 RESID 158 (S): H 7.424 7.424 7.640 -0.216 RESID 159 (V): N 118.448 118.448 122.669 -4.221 RESID 159 (V): HA 2.913 2.913 3.242 -0.329 RESID 159 (V): C 177.269 177.269 177.084 0.185 RESID 159 (V): CA 66.512 66.512 65.992 0.520 RESID 159 (V): CB 31.395 31.395 31.601 -0.206 RESID 159 (V): H 6.484 6.484 7.134 -0.650 RESID 160 (D): N 119.064 119.064 119.921 -0.857 RESID 160 (D): HA 4.275 4.275 4.307 -0.032 RESID 160 (D): C 178.284 178.284 178.348 -0.064 RESID 160 (D): CA 57.798 57.798 57.783 0.015 RESID 160 (D): CB 40.288 40.288 40.883 -0.595 RESID 160 (D): H 7.663 7.663 8.367 -0.704 RESID 161 (K): N 116.568 116.568 118.676 -2.108 RESID 161 (K): HA 4.030 4.030 4.004 0.026 RESID 161 (K): C 178.205 178.205 178.490 -0.285 RESID 161 (K): CA 58.796 58.796 59.460 -0.664 RESID 161 (K): CB 33.298 33.298 32.490 0.808 RESID 161 (K): H 7.465 7.465 7.538 -0.073 RESID 162 (I): N 119.457 119.457 117.817 1.640 RESID 162 (I): HA 3.241 3.241 3.564 -0.323 RESID 162 (I): C 179.129 179.129 178.157 0.972 RESID 162 (I): CA 65.201 65.201 64.606 0.595 RESID 162 (I): CB 39.170 39.170 38.394 0.776 RESID 162 (I): H 7.367 7.367 7.134 0.233 RESID 163 (V): N 109.705 109.705 116.405 -6.700 RESID 163 (V): HA 4.093 4.093 4.004 0.089 RESID 163 (V): C 176.685 176.685 176.940 -0.255 RESID 163 (V): CA 64.137 64.137 64.835 -0.698 RESID 163 (V): CB 30.720 30.720 31.504 -0.784 RESID 163 (V): H 7.814 7.814 7.806 0.008 RESID 164 (I): N 118.885 118.885 119.047 -0.162 RESID 164 (I): HA 3.968 3.968 3.856 0.112 RESID 164 (I): C 176.006 176.006 176.217 -0.211 RESID 164 (I): CA 63.328 63.328 63.447 -0.119 RESID 164 (I): CB 38.136 38.136 38.312 -0.176 RESID 164 (I): H 6.979 6.979 7.192 -0.213 RESID 165 (Q): N 120.509 120.509 117.922 2.587 RESID 165 (Q): HA 4.472 4.472 4.448 0.024 RESID 165 (Q): C 174.808 174.808 175.133 -0.325 RESID 165 (Q): CA 54.743 54.743 54.608 0.135 RESID 165 (Q): CB 30.183 30.183 28.711 1.472 RESID 165 (Q): H 7.490 7.490 7.801 -0.311 RESID 166 (K): N 122.953 122.953 123.977 -1.024 RESID 166 (K): HA 3.992 3.992 4.079 -0.087 RESID 166 (K): C 175.496 175.496 175.756 -0.260 RESID 166 (K): CA 59.718 59.718 59.188 0.530 RESID 166 (K): CB 33.115 33.115 33.071 0.044 RESID 166 (K): H 8.085 8.085 8.717 -0.632 RESID 167 (Y): N 114.210 114.210 114.486 -0.276 RESID 167 (Y): HA 5.457 5.457 5.381 0.076 RESID 167 (Y): C 175.593 175.593 175.709 -0.116 RESID 167 (Y): CA 56.417 56.417 57.195 -0.778 RESID 167 (Y): CB 40.057 40.057 41.423 -1.366 RESID 167 (Y): H 7.740 7.740 7.645 0.095 RESID 168 (H): N 122.617 122.617 121.538 1.079 RESID 168 (H): HA 4.526 4.526 5.077 -0.551 RESID 168 (H): C 174.213 174.213 174.255 -0.042 RESID 168 (H): CA 55.233 55.233 55.016 0.218 RESID 168 (H): CB 34.906 34.906 34.258 0.647 RESID 168 (H): H 9.035 9.035 9.515 -0.480 RESID 169 (T): N 121.981 121.981 119.841 2.140 RESID 169 (T): HA 4.722 4.722 4.914 -0.192 RESID 169 (T): C 172.973 172.973 173.269 -0.296 RESID 169 (T): CA 61.620 61.620 62.401 -0.781 RESID 169 (T): CB 68.692 68.692 69.168 -0.476 RESID 169 (T): H 8.784 8.784 8.647 0.137 RESID 170 (V): N 125.540 125.540 127.421 -1.881 RESID 170 (V): HA 3.751 3.751 4.263 -0.512 RESID 170 (V): C 175.997 175.997 174.676 1.321 RESID 170 (V): CA 60.770 60.770 59.940 0.830 RESID 170 (V): CB 34.216 34.216 34.581 -0.365 RESID 170 (V): H 8.268 8.268 8.454 -0.186 RESID 171 (N): N 126.811 126.811 125.739 1.072 RESID 171 (N): HA 4.065 4.065 4.234 -0.169 RESID 171 (N): C 174.266 174.266 175.251 -0.985 RESID 171 (N): CA 53.184 53.184 53.691 -0.508 RESID 171 (N): CB 37.436 37.436 37.809 -0.373 RESID 171 (N): H 9.437 9.437 8.968 0.469 RESID 172 (G): N 100.629 100.629 102.037 -1.408 RESID 172 (G): C 173.335 173.335 173.614 -0.279 RESID 172 (G): CA 45.154 45.154 45.244 -0.090 RESID 172 (G): H 8.194 8.194 8.301 -0.107 RESID 173 (H): N 119.555 119.555 119.479 0.076 RESID 173 (H): HA 4.860 4.860 4.662 0.198 RESID 173 (H): CA 53.723 53.723 54.951 -1.228 RESID 173 (H): CB 31.589 31.589 32.355 -0.766 RESID 173 (H): H 7.657 7.657 7.888 -0.231 RESID 174 (N): N 122.936 122.936 123.796 -0.860 RESID 174 (N): HA 4.794 4.794 4.995 -0.201 RESID 174 (N): C 174.918 174.918 175.142 -0.224 RESID 174 (N): CA 53.748 53.748 53.005 0.743 RESID 174 (N): CB 38.185 38.185 38.560 -0.375 RESID 174 (N): H 8.828 8.828 8.703 0.125 RESID 175 (C): N 126.425 126.425 124.492 1.933 RESID 175 (C): HA 4.872 4.872 4.914 -0.042 RESID 175 (C): C 173.853 173.853 173.439 0.414 RESID 175 (C): CA 59.380 59.380 55.690 3.690 RESID 175 (C): CB 29.966 29.966 31.274 -1.308 RESID 175 (C): H 9.078 9.078 9.207 -0.129 RESID 176 (E): N 124.488 124.488 121.329 3.159 RESID 176 (E): HA 4.661 4.661 4.655 0.006 RESID 176 (E): C 175.343 175.343 175.231 0.112 RESID 176 (E): CA 55.296 55.296 55.220 0.076 RESID 176 (E): CB 31.550 31.550 30.856 0.694 RESID 176 (E): H 8.161 8.161 8.960 -0.799 RESID 177 (V): N 122.521 122.521 125.992 -3.471 RESID 177 (V): HA 5.628 5.628 5.431 0.197 RESID 177 (V): C 175.720 175.720 174.296 1.424 RESID 177 (V): CA 59.713 59.713 60.410 -0.697 RESID 177 (V): CB 34.523 34.523 34.473 0.050 RESID 177 (V): H 8.684 8.684 8.889 -0.205 RESID 178 (R): N 119.915 119.915 122.306 -2.391 RESID 178 (R): HA 4.746 4.746 4.746 -0.000 RESID 178 (R): C 175.689 175.689 174.675 1.014 RESID 178 (R): CA 54.212 54.212 54.163 0.049 RESID 178 (R): CB 34.184 34.184 33.385 0.799 RESID 178 (R): H 8.701 8.701 8.884 -0.183 RESID 179 (K): N 121.001 121.001 120.939 0.062 RESID 179 (K): HA 4.098 4.098 4.250 -0.152 RESID 179 (K): C 176.026 176.026 176.019 0.007 RESID 179 (K): CA 59.027 59.027 56.769 2.258 RESID 179 (K): CB 33.377 33.377 32.013 1.364 RESID 179 (K): H 8.990 8.990 8.539 0.451 RESID 180 (A): N 126.810 126.810 127.878 -1.068 RESID 180 (A): HA 4.565 4.565 4.762 -0.197 RESID 180 (A): C 175.318 175.318 175.886 -0.568 RESID 180 (A): CA 51.432 51.432 50.620 0.812 RESID 180 (A): CB 19.201 19.201 21.271 -2.070 RESID 180 (A): H 8.378 8.378 8.611 -0.233 RESID 181 (L): N 122.300 122.300 124.992 -2.692 RESID 181 (L): HA 4.401 4.401 4.395 0.006 RESID 181 (L): CA 54.737 54.737 54.557 0.180 RESID 181 (L): CB 43.199 43.199 42.017 1.182 RESID 181 (L): H 8.001 8.001 8.552 -0.551 RESID 182 (S): HA 4.406 4.406 4.290 0.116 RESID 182 (S): CA 58.100 58.100 57.969 0.131 RESID 182 (S): CB 64.440 64.440 65.350 -0.910 RESID 183 (K): HA 4.101 4.101 3.939 0.162 RESID 183 (K): C 177.343 177.343 178.590 -1.247 RESID 183 (K): CA 57.744 57.744 59.850 -2.107 RESID 183 (K): CB 32.586 32.586 32.317 0.269 RESID 184 (Q): N 120.056 120.056 117.147 2.909 RESID 184 (Q): HA 4.167 4.167 4.281 -0.114 RESID 184 (Q): C 176.718 176.718 178.412 -1.694 RESID 184 (Q): CA 56.981 56.981 58.695 -1.714 RESID 184 (Q): CB 28.990 28.990 28.891 0.099 RESID 184 (Q): H 8.320 8.320 7.806 0.514 RESID 185 (E): N 121.610 121.610 119.639 1.971 RESID 185 (E): HA 4.132 4.132 4.146 -0.014 RESID 185 (E): C 177.117 177.117 179.002 -1.885 RESID 185 (E): CA 57.234 57.234 58.577 -1.343 RESID 185 (E): CB 30.235 30.235 29.658 0.577 RESID 185 (E): H 8.143 8.143 7.762 0.381 RESID 186 (M): N 120.092 120.092 118.860 1.232 RESID 186 (M): HA 4.289 4.289 4.158 0.131 RESID 186 (M): C 176.438 176.438 178.417 -1.979 RESID 186 (M): CA 56.069 56.069 58.943 -2.874 RESID 186 (M): CB 32.847 32.847 32.692 0.155 RESID 186 (M): H 8.195 8.195 8.577 -0.382 RESID 187 (A): N 124.104 124.104 120.087 4.017 RESID 187 (A): HA 4.297 4.297 4.283 0.014 RESID 187 (A): C 178.107 178.107 177.359 0.748 RESID 187 (A): CA 52.912 52.912 52.986 -0.074 RESID 187 (A): CB 19.060 19.060 19.138 -0.078 RESID 187 (A): H 8.060 8.060 7.710 0.350 RESID 188 (S): N 114.374 114.374 110.510 3.864 RESID 188 (S): HA 4.357 4.357 4.168 0.189 RESID 188 (S): C 174.757 174.757 173.699 1.058 RESID 188 (S): CA 58.598 58.598 59.031 -0.432 RESID 188 (S): CB 63.734 63.734 60.844 2.890 RESID 188 (S): H 8.173 8.173 8.265 -0.092 RESID 189 (A): N 125.637 125.637 121.222 4.415 RESID 189 (A): HA 4.246 4.246 4.471 -0.225 RESID 189 (A): CA 53.015 53.015 51.752 1.263 RESID 189 (A): CB 19.069 19.069 21.149 -2.080 RESID 189 (A): H 8.207 8.207 7.505 0.702 N HA C CA CB H RESID 6 (S): 3.625 -0.573 ----- -0.209 -0.820 0.289 RESID 7 (P): ----- -0.173 0.895 0.639 -0.735 ----- RESID 8 (K): 2.606 -0.215 0.935 0.801 0.932 -0.058 RESID 9 (E): 0.237 -0.153 ----- 0.703 -0.452 0.488 RESID 10 (P): ----- -0.119 -0.123 1.287 -0.822 ----- RESID 11 (E): 1.277 -0.241 0.030 -0.461 1.374 -0.181 RESID 12 (Q): 0.369 -0.207 0.416 0.357 0.057 0.214 RESID 13 (L): -1.536 -0.047 -0.863 -0.549 -0.249 -0.153 RESID 14 (R): 3.537 -0.098 -2.926 0.342 -1.299 0.002 RESID 15 (K): -2.561 0.130 ----- -0.233 0.755 -1.247 RESID 16 (L): 1.287 -0.145 0.750 0.206 -0.444 0.513 RESID 17 (F): -0.704 -0.506 0.620 0.897 -0.964 -0.134 RESID 18 (I): 0.527 -0.207 -0.639 1.182 -0.558 0.071 RESID 19 (G): 0.642 ----- 0.545 0.475 ----- -0.638 RESID 20 (G): -2.667 ----- 1.124 1.316 ----- 0.381 RESID 21 (L): -4.491 -0.140 2.622 -0.636 0.190 -0.481 RESID 22 (S): 0.301 -0.476 2.556 -0.346 -1.930 1.019 RESID 23 (F): 7.463 -0.544 0.090 1.683 -2.122 -0.026 RESID 24 (E): -0.843 -0.205 2.188 1.600 -0.932 0.692 RESID 25 (T): 0.756 -0.195 0.356 1.254 -0.709 -0.084 RESID 26 (T): 3.971 -0.092 -0.580 -0.366 0.340 0.436 RESID 27 (D): -1.780 -0.364 0.194 -0.810 -0.633 -0.046 RESID 28 (E): -1.762 0.018 0.326 0.793 0.073 -0.392 RESID 29 (S): 3.907 0.017 1.488 0.344 ----- 0.798 RESID 30 (L): 2.666 -0.084 0.689 0.272 0.857 0.206 RESID 31 (R): 1.904 -0.020 -0.477 -0.673 0.505 -0.637 RESID 32 (S): -0.738 -0.051 0.041 -0.970 -0.145 0.224 RESID 33 (H): -5.838 0.010 -0.194 0.655 0.817 -0.377 RESID 34 (F): -5.271 -0.179 0.683 2.064 -0.809 -0.031 RESID 35 (E): 4.058 0.509 -1.226 -0.387 -0.627 0.510 RESID 36 (Q): -0.718 -0.256 -0.815 0.509 -0.537 -0.530 RESID 37 (W): -2.583 -0.367 -3.035 2.946 -2.247 -0.854 RESID 38 (G): 0.767 ----- -0.911 0.011 ----- -0.413 RESID 39 (T): -1.231 -0.037 -0.197 -1.782 0.283 -0.387 RESID 40 (L): -0.085 0.115 0.820 -0.724 -2.132 0.066 RESID 41 (T): 1.772 -0.191 0.403 -0.009 -2.099 0.171 RESID 42 (D): -1.991 -0.145 0.832 -0.213 -0.186 -0.323 RESID 43 (C): 0.085 -0.459 -0.711 1.451 -4.190 -0.067 RESID 44 (V): -2.223 -0.279 0.021 -0.417 0.838 -0.376 RESID 45 (V): -3.166 -0.338 1.927 1.554 -0.771 -0.809 RESID 46 (M): -2.394 0.117 0.438 0.485 1.082 0.089 RESID 47 (R): -2.710 0.192 ----- -0.468 2.075 0.394 RESID 48 (D): 3.234 -0.130 -0.328 -0.315 1.110 0.183 RESID 49 (P): ----- 0.006 0.452 -0.219 0.363 ----- RESID 50 (N): -0.245 0.029 0.200 0.246 -0.196 0.520 RESID 51 (T): -3.443 -0.200 1.851 -1.028 0.867 -0.493 RESID 52 (K): -1.440 -0.041 0.459 0.876 -0.472 -0.082 RESID 53 (R): 3.649 -0.138 0.811 3.311 -0.379 0.415 RESID 54 (S): 1.491 -0.076 0.421 0.033 0.215 1.018 RESID 55 (R): -4.683 0.010 1.101 0.248 0.978 0.306 RESID 56 (G): 0.160 ----- -1.837 0.260 ----- 1.358 RESID 57 (F): -3.017 -0.229 -0.365 -0.248 0.730 -0.162 RESID 58 (G): 0.248 ----- -1.163 0.827 ----- 0.046 RESID 59 (F): -0.487 0.241 0.724 0.036 0.244 0.327 RESID 60 (V): -1.028 -0.296 -1.956 -0.868 1.136 -0.418 RESID 61 (T): -3.411 0.305 -0.176 -1.397 0.409 -0.621 RESID 62 (Y): -1.258 0.486 -0.267 -0.540 2.152 -0.726 RESID 63 (A): -1.343 -0.208 0.664 0.918 -0.466 -0.231 RESID 64 (T): -7.297 0.108 -0.066 -1.298 1.076 -0.140 RESID 65 (V): -2.764 -0.096 0.469 0.298 -0.525 0.183 RESID 66 (E): 2.006 0.156 1.228 0.351 -0.010 -0.197 RESID 67 (E): 2.213 -0.213 -1.672 0.765 0.039 0.017 RESID 68 (V): -1.503 0.234 0.936 -0.214 -0.656 -0.223 RESID 69 (D): -0.548 -0.094 0.728 -0.272 -0.905 0.228 RESID 70 (A): 1.733 0.055 1.229 0.005 -0.183 0.047 RESID 71 (A): 2.317 -0.834 2.373 0.686 -0.503 1.011 RESID 72 (M): 0.512 0.136 1.287 -1.427 -1.765 0.332 RESID 73 (N): 3.028 -0.055 -1.062 0.087 -0.472 -0.296 RESID 74 (A): 1.075 0.084 -1.794 -0.016 -0.020 -0.094 RESID 75 (R): -3.929 -0.497 ----- -0.577 -0.085 -0.484 RESID 76 (P): ----- -0.124 -0.488 -1.020 2.177 ----- RESID 77 (H): 5.077 -0.317 -0.510 0.726 -0.991 1.116 RESID 78 (K): 1.735 -0.337 -0.011 -0.454 -1.174 -0.121 RESID 79 (V): -1.052 -0.065 0.354 0.139 0.791 0.461 RESID 80 (D): 2.179 -0.093 -0.280 0.887 -0.775 0.357 RESID 81 (G): -1.977 ----- 0.006 -0.118 ----- -0.065 RESID 82 (R): 0.913 0.001 -0.190 -1.164 -0.674 0.335 RESID 83 (V): -1.986 0.080 1.199 0.985 -0.189 0.042 RESID 84 (V): -1.155 -0.320 0.378 0.418 -1.555 -0.422 RESID 85 (E): -2.804 0.129 ----- 0.565 -0.556 -0.367 RESID 86 (P): ----- 0.020 -0.071 -1.090 -0.437 ----- RESID 87 (K): 1.017 -0.385 -0.664 1.660 -0.165 0.470 RESID 88 (R): 2.102 -0.122 0.450 1.778 -0.638 -0.048 RESID 89 (A): -4.280 -0.344 0.967 1.807 0.597 -0.060 RESID 90 (V): -7.058 0.165 -0.435 -1.039 0.320 0.156 RESID 91 (S): 0.303 0.100 ----- -1.529 -0.154 -0.398 RESID 92 (R): ----- 0.280 -1.292 -2.962 0.719 -0.315 RESID 93 (E): 3.668 0.114 -2.461 -1.948 0.774 0.055 RESID 94 (D): 1.633 0.109 -2.033 -1.790 0.350 0.364 RESID 95 (S): 1.526 0.317 -0.672 -1.406 1.506 0.048 RESID 96 (Q): 2.364 0.003 -0.083 0.227 -0.296 0.848 RESID 97 (R): 1.700 -0.109 ----- 1.378 1.016 0.346 RESID 98 (P): ----- 0.067 0.170 -0.113 0.725 ----- RESID 99 (G): -3.386 ----- -0.693 0.732 ----- -0.069 RESID 100 (A): 0.219 0.183 ----- -0.666 0.106 0.685 RESID 101 (H): ----- -0.065 0.708 2.291 2.091 ----- RESID 102 (L): 3.945 -0.179 -1.155 1.012 -0.813 0.655 RESID 103 (T): -0.886 -0.009 0.401 -0.732 2.194 -0.441 RESID 104 (V): -1.860 0.112 -0.626 -0.738 2.557 0.578 RESID 105 (K): -4.892 -0.087 -2.287 0.952 0.278 0.206 RESID 106 (K): 1.918 0.047 -0.192 -0.212 1.239 -0.565 RESID 107 (I): -2.302 -0.047 0.450 -0.059 -0.881 0.264 RESID 108 (F): -0.817 0.369 0.060 0.704 0.042 0.160 RESID 109 (V): 0.097 -0.332 -0.117 0.611 0.387 0.073 RESID 110 (G): 0.845 ----- 1.089 0.574 ----- 0.456 RESID 111 (G): -3.982 ----- ----- 1.284 ----- -0.577 RESID 116 (T): ----- -0.358 -0.910 1.107 ----- ----- RESID 117 (E): 4.162 0.068 1.706 -0.183 1.569 2.577 RESID 118 (E): 0.415 -0.309 0.958 1.658 -0.367 0.564 RESID 119 (H): -1.818 -0.146 -1.524 0.267 -1.194 -0.164 RESID 120 (H): -0.691 0.047 2.209 1.544 2.215 -0.918 RESID 121 (L): 1.364 -0.205 -0.312 0.680 0.736 -0.529 RESID 122 (R): 0.274 -0.357 -0.906 0.839 0.552 0.043 RESID 123 (D): -2.075 -0.292 -0.252 -0.478 -0.241 0.383 RESID 124 (Y): -5.526 0.159 -0.499 0.222 1.196 -0.288 RESID 125 (F): -3.625 0.194 -0.158 1.990 0.174 0.079 RESID 126 (E): 1.259 0.455 0.533 0.311 -0.744 0.772 RESID 127 (Q): -0.128 0.083 -1.057 -0.309 0.331 -0.504 RESID 128 (Y): 0.238 -0.084 0.254 -0.091 -0.492 0.118 RESID 129 (G): 4.808 ----- -1.615 -0.485 ----- -0.138 RESID 130 (K): -3.497 -0.104 1.767 0.739 -0.125 -0.485 RESID 131 (I): 1.103 -0.118 -0.175 1.154 1.148 0.382 RESID 132 (E): 0.441 0.047 0.407 -0.479 0.720 0.528 RESID 133 (V): -1.429 0.064 -0.896 0.229 0.052 -0.178 RESID 134 (I): 1.803 0.072 -1.101 0.498 0.597 -0.080 RESID 135 (E): -0.773 -0.013 -0.005 -0.717 2.556 0.209 RESID 136 (I): 0.932 -0.433 0.689 1.652 -0.358 0.401 RESID 137 (M): -2.563 -0.066 1.735 2.127 -0.426 -0.789 RESID 138 (T): 1.700 0.095 0.413 0.244 0.030 0.137 RESID 139 (D): 2.079 -0.024 ----- 0.480 0.117 0.095 RESID 140 (R): ----- -0.137 0.370 ----- 0.083 ----- RESID 141 (G): 1.185 ----- -0.371 0.515 ----- 0.328 RESID 142 (S): -2.225 -0.013 0.944 -0.099 0.980 -0.871 RESID 143 (G): 2.901 ----- 0.100 0.437 ----- 0.021 RESID 144 (K): -0.699 -0.276 0.547 2.110 -0.279 0.218 RESID 145 (K): -0.120 0.049 0.475 0.007 -0.065 0.352 RESID 146 (R): -4.313 -0.047 ----- 1.766 1.232 -0.164 RESID 147 (G): 3.028 ----- 0.158 -0.141 ----- -0.204 RESID 148 (F): 0.077 -0.315 -0.353 0.135 0.701 0.209 RESID 149 (A): 0.820 0.117 -0.480 -0.930 2.437 -0.098 RESID 150 (F): -1.491 0.296 1.618 -0.986 -1.262 -0.369 RESID 151 (V): 1.512 -0.086 -0.789 0.081 -1.484 -0.180 RESID 152 (T): 0.453 0.011 0.266 -0.461 -0.329 -0.038 RESID 153 (F): 1.084 0.144 -0.068 -0.020 -0.049 0.107 RESID 154 (D): -0.917 -0.255 0.195 0.055 -0.142 -0.518 RESID 155 (D): -0.516 -0.019 0.163 0.013 0.367 0.477 RESID 156 (H): -0.413 -0.229 0.513 1.118 0.087 -0.074 RESID 157 (D): 2.573 -0.072 0.006 -0.526 0.240 0.142 RESID 158 (S): -0.166 -0.320 -1.199 0.657 0.501 -0.216 RESID 159 (V): -4.221 -0.329 0.185 0.520 -0.206 -0.650 RESID 160 (D): -0.857 -0.032 -0.064 0.015 -0.595 -0.704 RESID 161 (K): -2.108 0.026 -0.285 -0.664 0.808 -0.073 RESID 162 (I): 1.640 -0.323 0.972 0.595 0.776 0.233 RESID 163 (V): -6.700 0.089 -0.255 -0.698 -0.784 0.008 RESID 164 (I): -0.162 0.112 -0.211 -0.119 -0.176 -0.213 RESID 165 (Q): 2.587 0.024 -0.325 0.135 1.472 -0.311 RESID 166 (K): -1.024 -0.087 -0.260 0.530 0.044 -0.632 RESID 167 (Y): -0.276 0.076 -0.116 -0.778 -1.366 0.095 RESID 168 (H): 1.079 -0.551 -0.042 0.218 0.647 -0.480 RESID 169 (T): 2.140 -0.192 -0.296 -0.781 -0.476 0.137 RESID 170 (V): -1.881 -0.512 1.321 0.830 -0.365 -0.186 RESID 171 (N): 1.072 -0.169 -0.985 -0.508 -0.373 0.469 RESID 172 (G): -1.408 ----- -0.279 -0.090 ----- -0.107 RESID 173 (H): 0.076 0.198 ----- -1.228 -0.766 -0.231 RESID 174 (N): -0.860 -0.201 -0.224 0.743 -0.375 0.125 RESID 175 (C): 1.933 -0.042 0.414 3.690 -1.308 -0.129 RESID 176 (E): 3.159 0.006 0.112 0.076 0.694 -0.799 RESID 177 (V): -3.471 0.197 1.424 -0.697 0.050 -0.205 RESID 178 (R): -2.391 -0.000 1.014 0.049 0.799 -0.183 RESID 179 (K): 0.062 -0.152 0.007 2.258 1.364 0.451 RESID 180 (A): -1.068 -0.197 -0.568 0.812 -2.070 -0.233 RESID 181 (L): -2.692 0.006 ----- 0.180 1.182 -0.551 RESID 182 (S): ----- 0.116 ----- 0.131 -0.910 ----- RESID 183 (K): ----- 0.162 -1.247 -2.107 0.269 ----- RESID 184 (Q): 2.909 -0.114 -1.694 -1.714 0.099 0.514 RESID 185 (E): 1.971 -0.014 -1.885 -1.343 0.577 0.381 RESID 186 (M): 1.232 0.131 -1.979 -2.874 0.155 -0.382 RESID 187 (A): 4.017 0.014 0.748 -0.074 -0.078 0.350 RESID 188 (S): 3.864 0.189 1.058 -0.432 2.890 -0.092 RESID 189 (A): 4.415 -0.225 ----- 1.263 -2.080 0.702 DATA CS_STAT_INFO N RMS: 2.568 ppm Count: 169 Average Difference: 0.121 +/- 2.573 ppm DATA CS_STAT_INFO HA RMS: 0.258 ppm Count: 195 Average Difference: 0.057 +/- 0.252 ppm DATA CS_STAT_INFO C RMS: 1.019 ppm Count: 165 Average Difference: -0.034 +/- 1.022 ppm DATA CS_STAT_INFO CA RMS: 1.048 ppm Count: 180 Average Difference: -0.167 +/- 1.038 ppm DATA CS_STAT_INFO CB RMS: 1.062 ppm Count: 165 Average Difference: -0.050 +/- 1.064 ppm DATA CS_STAT_INFO HN RMS: 0.481 ppm Count: 170 Average Difference: -0.013 +/- 0.482 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 5 (E): N 122.509 122.509 121.517 0.992 RESID 5 (E): HA 4.345 4.345 4.466 -0.121 RESID 5 (E): C 176.240 176.240 175.406 0.834 RESID 5 (E): CA 56.190 56.190 56.035 0.155 RESID 5 (E): CB 30.611 30.611 30.395 0.216 RESID 5 (E): H 8.321 8.321 7.829 0.492 RESID 6 (S): N 118.728 118.728 115.278 3.450 RESID 6 (S): HA 4.342 4.342 4.758 -0.416 RESID 6 (S): CA 56.305 56.305 55.083 1.222 RESID 6 (S): CB 63.241 63.241 63.534 -0.293 RESID 6 (S): H 8.349 8.349 8.388 -0.039 RESID 7 (P): HA 4.427 4.427 4.876 -0.449 RESID 7 (P): C 177.027 177.027 176.020 1.007 RESID 7 (P): CA 63.271 63.271 62.915 0.356 RESID 7 (P): CB 32.111 32.111 33.037 -0.926 RESID 8 (K): N 121.819 121.819 121.585 0.234 RESID 8 (K): HA 4.290 4.290 4.464 -0.174 RESID 8 (K): C 177.015 177.015 176.285 0.730 RESID 8 (K): CA 56.455 56.455 56.033 0.422 RESID 8 (K): CB 33.341 33.341 32.758 0.583 RESID 8 (K): H 8.445 8.445 8.490 -0.045 RESID 9 (E): N 121.243 121.243 121.807 -0.564 RESID 9 (E): HA 4.606 4.606 4.652 -0.046 RESID 9 (E): CA 54.480 54.480 53.849 0.631 RESID 9 (E): CB 29.572 29.572 29.241 0.331 RESID 9 (E): H 8.313 8.313 7.890 0.423 RESID 10 (P): HA 4.335 4.335 4.353 -0.018 RESID 10 (P): C 177.491 177.491 177.856 -0.365 RESID 10 (P): CA 63.587 63.587 62.302 1.285 RESID 10 (P): CB 32.374 32.374 32.532 -0.159 RESID 11 (E): N 123.071 123.071 121.543 1.528 RESID 11 (E): HA 3.686 3.686 3.908 -0.222 RESID 11 (E): C 177.984 177.984 178.048 -0.064 RESID 11 (E): CA 59.651 59.651 60.013 -0.362 RESID 11 (E): CB 29.819 29.819 28.699 1.120 RESID 11 (E): H 8.692 8.692 8.928 -0.236 RESID 12 (Q): N 116.079 116.079 116.891 -0.812 RESID 12 (Q): HA 3.979 3.979 4.153 -0.174 RESID 12 (Q): C 177.579 177.579 177.907 -0.328 RESID 12 (Q): CA 58.526 58.526 58.371 0.155 RESID 12 (Q): CB 28.112 28.112 28.156 -0.044 RESID 12 (Q): H 8.647 8.647 8.473 0.174 RESID 13 (L): N 116.530 116.530 117.713 -1.183 RESID 13 (L): HA 4.264 4.264 4.318 -0.054 RESID 13 (L): C 177.080 177.080 177.770 -0.690 RESID 13 (L): CA 55.945 55.945 56.056 -0.111 RESID 13 (L): CB 42.317 42.317 42.104 0.213 RESID 13 (L): H 7.471 7.471 7.616 -0.145 RESID 14 (R): N 116.981 116.981 113.793 3.188 RESID 14 (R): HA 4.417 4.417 4.581 -0.164 RESID 14 (R): C 172.996 172.996 175.626 -2.630 RESID 14 (R): CA 56.067 56.067 55.421 0.646 RESID 14 (R): CB 29.944 29.944 31.241 -1.297 RESID 14 (R): H 7.576 7.576 7.605 -0.029 RESID 15 (K): N 119.990 119.990 122.262 -2.272 RESID 15 (K): HA 5.198 5.198 5.213 -0.015 RESID 15 (K): CA 55.301 55.301 55.324 -0.023 RESID 15 (K): CB 35.888 35.888 35.628 0.260 RESID 15 (K): H 6.946 6.946 8.010 -1.064 RESID 16 (L): N 126.081 126.081 123.537 2.544 RESID 16 (L): HA 5.016 5.016 5.045 -0.029 RESID 16 (L): C 176.309 176.309 175.679 0.630 RESID 16 (L): CA 53.334 53.334 53.430 -0.096 RESID 16 (L): CB 45.062 45.062 45.324 -0.262 RESID 16 (L): H 9.605 9.605 8.930 0.675 RESID 17 (F): N 123.569 123.569 125.782 -2.213 RESID 17 (F): HA 4.585 4.585 5.188 -0.603 RESID 17 (F): C 174.362 174.362 174.459 -0.097 RESID 17 (F): CA 57.153 57.153 56.071 1.083 RESID 17 (F): CB 40.603 40.603 40.801 -0.198 RESID 17 (F): H 9.023 9.023 8.788 0.235 RESID 18 (I): N 126.932 126.932 128.674 -1.742 RESID 18 (I): HA 4.029 4.029 4.219 -0.190 RESID 18 (I): C 173.832 173.832 174.953 -1.121 RESID 18 (I): CA 59.156 59.156 58.283 0.873 RESID 18 (I): CB 36.909 36.909 36.442 0.467 RESID 18 (I): H 8.486 8.486 8.622 -0.136 RESID 19 (G): N 112.953 112.953 112.849 0.104 RESID 19 (G): C 174.426 174.426 173.794 0.632 RESID 19 (G): CA 43.611 43.611 43.188 0.423 RESID 19 (G): H 7.948 7.948 8.705 -0.757 RESID 20 (G): N 107.584 107.584 110.352 -2.768 RESID 20 (G): C 175.563 175.563 174.400 1.163 RESID 20 (G): CA 46.530 46.530 45.181 1.349 RESID 20 (G): H 8.542 8.542 8.162 0.380 RESID 21 (L): N 115.232 115.232 120.298 -5.066 RESID 21 (L): HA 4.025 4.025 4.287 -0.262 RESID 21 (L): C 179.121 179.121 176.734 2.387 RESID 21 (L): CA 54.192 54.192 54.479 -0.287 RESID 21 (L): CB 42.892 42.892 42.690 0.202 RESID 21 (L): H 7.472 7.472 7.942 -0.470 RESID 22 (S): N 114.737 114.737 114.196 0.541 RESID 22 (S): HA 4.125 4.125 4.565 -0.440 RESID 22 (S): C 177.842 177.842 176.197 1.645 RESID 22 (S): CA 57.635 57.635 57.543 0.092 RESID 22 (S): CB 63.106 63.106 64.871 -1.765 RESID 22 (S): H 9.136 9.136 8.332 0.804 RESID 23 (F): N 128.194 128.194 121.224 6.970 RESID 23 (F): HA 4.307 4.307 4.531 -0.224 RESID 23 (F): C 175.626 175.626 175.641 -0.015 RESID 23 (F): CA 60.205 60.205 59.326 0.879 RESID 23 (F): CB 37.570 37.570 39.677 -2.107 RESID 23 (F): H 9.034 9.034 8.918 0.116 RESID 24 (E): N 116.093 116.093 115.187 0.906 RESID 24 (E): HA 4.255 4.255 4.417 -0.162 RESID 24 (E): C 177.429 177.429 175.321 2.108 RESID 24 (E): CA 56.522 56.522 55.201 1.321 RESID 24 (E): CB 29.980 29.980 29.627 0.353 RESID 24 (E): H 8.295 8.295 8.375 -0.080 RESID 25 (T): N 118.836 118.836 117.722 1.114 RESID 25 (T): HA 4.091 4.091 4.693 -0.602 RESID 25 (T): C 174.238 174.238 174.561 -0.323 RESID 25 (T): CA 64.862 64.862 64.000 0.862 RESID 25 (T): CB 68.584 68.584 69.016 -0.432 RESID 25 (T): H 7.280 7.280 7.359 -0.078 RESID 26 (T): N 119.434 119.434 118.082 1.352 RESID 26 (T): HA 4.484 4.484 4.680 -0.196 RESID 26 (T): C 174.563 174.563 175.170 -0.607 RESID 26 (T): CA 59.361 59.361 59.366 -0.005 RESID 26 (T): CB 72.727 72.727 72.092 0.635 RESID 26 (T): H 8.447 8.447 7.875 0.572 RESID 27 (D): N 120.342 120.342 122.685 -2.343 RESID 27 (D): HA 3.920 3.920 4.266 -0.346 RESID 27 (D): C 178.347 178.347 178.269 0.078 RESID 27 (D): CA 58.148 58.148 58.532 -0.384 RESID 27 (D): CB 39.954 39.954 40.607 -0.653 RESID 27 (D): H 8.794 8.794 8.849 -0.055 RESID 28 (E): N 116.494 116.494 119.126 -2.632 RESID 28 (E): HA 3.993 3.993 4.076 -0.083 RESID 28 (E): C 178.987 178.987 178.750 0.237 RESID 28 (E): CA 60.281 60.281 59.266 1.015 RESID 28 (E): CB 29.193 29.193 29.222 -0.029 RESID 28 (E): H 8.444 8.444 8.793 -0.349 RESID 29 (S): N 120.532 120.532 116.656 3.876 RESID 29 (S): HA 4.333 4.333 4.371 -0.038 RESID 29 (S): C 178.125 178.125 176.780 1.345 RESID 29 (S): CA 61.720 61.720 61.215 0.505 RESID 29 (S): H 8.384 8.384 7.561 0.823 RESID 30 (L): N 126.754 126.754 124.359 2.395 RESID 30 (L): HA 4.080 4.080 4.226 -0.146 RESID 30 (L): C 178.341 178.341 177.892 0.449 RESID 30 (L): CA 58.073 58.073 57.869 0.204 RESID 30 (L): CB 42.524 42.524 41.785 0.739 RESID 30 (L): H 8.487 8.487 8.379 0.108 RESID 31 (R): N 121.192 121.192 119.338 1.854 RESID 31 (R): HA 3.863 3.863 3.864 -0.001 RESID 31 (R): C 177.765 177.765 178.358 -0.593 RESID 31 (R): CA 59.706 59.706 60.105 -0.399 RESID 31 (R): CB 30.648 30.648 30.024 0.624 RESID 31 (R): H 7.980 7.980 8.498 -0.518 RESID 32 (S): N 112.868 112.868 114.126 -1.258 RESID 32 (S): HA 4.104 4.104 4.209 -0.105 RESID 32 (S): C 176.416 176.416 176.510 -0.094 RESID 32 (S): CA 61.437 61.437 61.610 -0.173 RESID 32 (S): CB 62.933 62.933 62.844 0.089 RESID 32 (S): H 8.295 8.295 8.088 0.207 RESID 33 (H): N 115.910 115.910 120.794 -4.884 RESID 33 (H): HA 4.346 4.346 4.375 -0.029 RESID 33 (H): C 177.510 177.510 178.078 -0.568 RESID 33 (H): CA 60.373 60.373 59.890 0.483 RESID 33 (H): CB 30.776 30.776 30.530 0.246 RESID 33 (H): H 7.406 7.406 8.065 -0.659 RESID 34 (F): N 113.562 113.562 119.228 -5.666 RESID 34 (F): HA 4.526 4.526 4.862 -0.336 RESID 34 (F): C 179.061 179.061 178.357 0.704 RESID 34 (F): CA 64.104 64.104 61.942 2.162 RESID 34 (F): CB 38.379 38.379 39.135 -0.756 RESID 34 (F): H 8.227 8.227 8.560 -0.333 RESID 35 (E): N 124.490 124.490 120.194 4.296 RESID 35 (E): HA 4.962 4.962 4.447 0.515 RESID 35 (E): C 176.476 176.476 177.742 -1.266 RESID 35 (E): CA 57.950 57.950 58.097 -0.147 RESID 35 (E): CB 28.690 28.690 29.271 -0.581 RESID 35 (E): H 9.219 9.219 8.683 0.536 RESID 36 (Q): N 116.596 116.596 117.707 -1.111 RESID 36 (Q): HA 3.706 3.706 3.934 -0.228 RESID 36 (Q): C 176.486 176.486 177.342 -0.856 RESID 36 (Q): CA 58.206 58.206 57.773 0.433 RESID 36 (Q): CB 27.731 27.731 28.161 -0.430 RESID 36 (Q): H 7.011 7.011 7.493 -0.482 RESID 37 (W): N 114.690 114.690 117.099 -2.409 RESID 37 (W): HA 4.481 4.481 4.847 -0.366 RESID 37 (W): C 173.662 173.662 176.603 -2.941 RESID 37 (W): CA 61.557 61.557 58.521 3.036 RESID 37 (W): CB 29.074 29.074 31.184 -2.110 RESID 37 (W): H 7.017 7.017 7.897 -0.880 RESID 38 (G): N 105.060 105.060 104.625 0.435 RESID 38 (G): C 171.596 171.596 172.450 -0.854 RESID 38 (G): CA 45.545 45.545 45.627 -0.082 RESID 38 (G): H 7.294 7.294 7.669 -0.375 RESID 39 (T): N 117.179 117.179 119.953 -2.774 RESID 39 (T): HA 4.231 4.231 4.270 -0.039 RESID 39 (T): C 173.760 173.760 174.253 -0.493 RESID 39 (T): CA 62.904 62.904 64.636 -1.732 RESID 39 (T): CB 69.813 69.813 69.084 0.729 RESID 39 (T): H 8.770 8.770 9.064 -0.294 RESID 40 (L): N 126.702 126.702 128.377 -1.675 RESID 40 (L): HA 4.943 4.943 4.612 0.332 RESID 40 (L): C 178.358 178.358 177.036 1.322 RESID 40 (L): CA 52.969 52.969 54.249 -1.280 RESID 40 (L): CB 41.893 41.893 42.417 -0.524 RESID 40 (L): H 8.831 8.831 8.806 0.025 RESID 41 (T): N 117.175 117.175 115.905 1.270 RESID 41 (T): HA 4.197 4.197 4.369 -0.172 RESID 41 (T): C 175.050 175.050 174.523 0.527 RESID 41 (T): CA 62.668 62.668 61.802 0.866 RESID 41 (T): CB 67.618 67.618 69.614 -1.996 RESID 41 (T): H 8.926 8.926 9.059 -0.133 RESID 42 (D): N 118.764 118.764 119.038 -0.274 RESID 42 (D): HA 4.620 4.620 4.868 -0.248 RESID 42 (D): C 174.637 174.637 173.486 1.151 RESID 42 (D): CA 54.235 54.235 53.901 0.334 RESID 42 (D): CB 44.253 44.253 44.476 -0.223 RESID 42 (D): H 7.513 7.513 7.659 -0.146 RESID 43 (C): N 123.632 123.632 123.240 0.392 RESID 43 (C): HA 4.842 4.842 5.243 -0.401 RESID 43 (C): C 171.885 171.885 172.267 -0.382 RESID 43 (C): CA 59.376 59.376 58.242 1.134 RESID 43 (C): CB 26.377 26.377 30.569 -4.192 RESID 43 (C): H 8.436 8.436 8.498 -0.062 RESID 44 (V): N 126.787 126.787 128.628 -1.841 RESID 44 (V): HA 4.576 4.576 5.089 -0.513 RESID 44 (V): C 173.371 173.371 173.681 -0.310 RESID 44 (V): CA 60.151 60.151 60.565 -0.414 RESID 44 (V): CB 36.424 36.424 36.320 0.104 RESID 44 (V): H 8.737 8.737 8.706 0.031 RESID 45 (V): N 125.522 125.522 130.927 -5.405 RESID 45 (V): HA 3.711 3.711 3.991 -0.280 RESID 45 (V): C 176.674 176.674 175.634 1.040 RESID 45 (V): CA 62.509 62.509 62.243 0.266 RESID 45 (V): CB 33.175 33.175 32.731 0.444 RESID 45 (V): H 8.269 8.269 9.050 -0.781 RESID 46 (M): N 126.833 126.833 126.385 0.448 RESID 46 (M): HA 4.441 4.441 4.349 0.092 RESID 46 (M): C 175.413 175.413 175.379 0.034 RESID 46 (M): CA 54.852 54.852 55.525 -0.673 RESID 46 (M): CB 30.454 30.454 32.121 -1.667 RESID 46 (M): H 8.445 8.445 8.281 0.164 RESID 47 (R): N 120.697 120.697 121.233 -0.536 RESID 47 (R): HA 4.838 4.838 4.977 -0.139 RESID 47 (R): CA 54.308 54.308 54.374 -0.066 RESID 47 (R): CB 34.048 34.048 34.378 -0.330 RESID 47 (R): H 8.308 8.308 8.080 0.228 RESID 48 (D): N 125.146 125.146 122.825 2.321 RESID 48 (D): HA 4.686 4.686 4.758 -0.072 RESID 48 (D): C 176.046 176.046 175.890 0.156 RESID 48 (D): CA 52.106 52.106 52.912 -0.806 RESID 48 (D): CB 42.878 42.878 42.607 0.271 RESID 48 (D): H 8.577 8.577 8.659 -0.082 RESID 49 (P): HA 4.310 4.310 4.310 0.000 RESID 49 (P): C 177.166 177.166 178.102 -0.936 RESID 49 (P): CA 64.584 64.584 64.659 -0.075 RESID 49 (P): CB 32.136 32.136 32.226 -0.090 RESID 50 (N): N 115.474 115.474 117.736 -2.262 RESID 50 (N): HA 4.723 4.723 4.664 0.059 RESID 50 (N): C 176.642 176.642 176.937 -0.295 RESID 50 (N): CA 55.444 55.444 55.892 -0.448 RESID 50 (N): CB 39.455 39.455 39.419 0.036 RESID 50 (N): H 8.560 8.560 9.111 -0.551 RESID 51 (T): N 108.788 108.788 113.392 -4.604 RESID 51 (T): HA 4.264 4.264 4.569 -0.305 RESID 51 (T): C 176.018 176.018 173.768 2.250 RESID 51 (T): CA 62.063 62.063 62.490 -0.427 RESID 51 (T): CB 70.768 70.768 70.178 0.590 RESID 51 (T): H 8.277 8.277 7.796 0.481 RESID 52 (K): N 114.615 114.615 116.843 -2.228 RESID 52 (K): HA 3.917 3.917 4.066 -0.149 RESID 52 (K): C 175.376 175.376 175.075 0.301 RESID 52 (K): CA 57.902 57.902 56.807 1.095 RESID 52 (K): CB 29.293 29.293 30.299 -1.006 RESID 52 (K): H 8.091 8.091 7.921 0.170 RESID 53 (R): N 120.395 120.395 116.835 3.560 RESID 53 (R): HA 4.169 4.169 4.189 -0.020 RESID 53 (R): C 176.619 176.619 176.288 0.331 RESID 53 (R): CA 56.233 56.233 52.976 3.257 RESID 53 (R): CB 31.045 31.045 30.768 0.277 RESID 53 (R): H 7.847 7.847 7.704 0.143 RESID 54 (S): N 116.987 116.987 116.355 0.632 RESID 54 (S): HA 4.186 4.186 4.431 -0.245 RESID 54 (S): C 175.755 175.755 175.607 0.148 RESID 54 (S): CA 58.559 58.559 59.564 -1.005 RESID 54 (S): CB 63.922 63.922 63.281 0.641 RESID 54 (S): H 8.810 8.810 7.864 0.946 RESID 55 (R): N 123.427 123.427 124.711 -1.284 RESID 55 (R): HA 4.403 4.403 4.308 0.095 RESID 55 (R): C 177.962 177.962 176.757 1.205 RESID 55 (R): CA 56.096 56.096 56.134 -0.038 RESID 55 (R): CB 31.294 31.294 30.146 1.148 RESID 55 (R): H 8.976 8.976 8.838 0.138 RESID 56 (G): N 107.308 107.308 106.315 0.993 RESID 56 (G): C 171.856 171.856 173.739 -1.883 RESID 56 (G): CA 45.669 45.669 45.168 0.501 RESID 56 (G): H 9.375 9.375 8.538 0.837 RESID 57 (F): N 112.537 112.537 114.843 -2.306 RESID 57 (F): HA 5.201 5.201 5.404 -0.203 RESID 57 (F): C 172.646 172.646 173.096 -0.450 RESID 57 (F): CA 54.918 54.918 55.483 -0.566 RESID 57 (F): CB 41.743 41.743 40.828 0.915 RESID 57 (F): H 7.044 7.044 7.105 -0.061 RESID 58 (G): N 106.816 106.816 106.400 0.416 RESID 58 (G): C 169.931 169.931 171.228 -1.297 RESID 58 (G): CA 45.304 45.304 44.670 0.634 RESID 58 (G): H 8.345 8.345 8.297 0.048 RESID 59 (F): N 115.179 115.179 115.913 -0.734 RESID 59 (F): HA 5.645 5.645 5.684 -0.039 RESID 59 (F): C 174.929 174.929 174.530 0.399 RESID 59 (F): CA 56.541 56.541 56.206 0.335 RESID 59 (F): CB 43.984 43.984 43.990 -0.006 RESID 59 (F): H 8.903 8.903 8.549 0.354 RESID 60 (V): N 115.310 115.310 116.668 -1.358 RESID 60 (V): HA 4.540 4.540 4.778 -0.238 RESID 60 (V): C 173.246 173.246 175.094 -1.848 RESID 60 (V): CA 59.421 59.421 60.285 -0.863 RESID 60 (V): CB 34.678 34.678 33.549 1.129 RESID 60 (V): H 8.569 8.569 8.924 -0.355 RESID 61 (T): N 120.158 120.158 124.036 -3.878 RESID 61 (T): HA 5.068 5.068 4.715 0.353 RESID 61 (T): C 173.985 173.985 173.795 0.190 RESID 61 (T): CA 61.033 61.033 61.847 -0.814 RESID 61 (T): CB 70.114 70.114 69.408 0.706 RESID 61 (T): H 8.180 8.180 8.971 -0.791 RESID 62 (Y): N 125.280 125.280 126.332 -1.052 RESID 62 (Y): HA 5.357 5.357 4.875 0.482 RESID 62 (Y): C 176.696 176.696 176.791 -0.095 RESID 62 (Y): CA 58.297 58.297 58.501 -0.204 RESID 62 (Y): CB 42.217 42.217 40.243 1.974 RESID 62 (Y): H 8.407 8.407 9.252 -0.845 RESID 63 (A): N 121.648 121.648 123.504 -1.856 RESID 63 (A): HA 4.052 4.052 4.394 -0.342 RESID 63 (A): C 178.252 178.252 177.432 0.820 RESID 63 (A): CA 55.269 55.269 53.704 1.565 RESID 63 (A): CB 19.068 19.068 19.634 -0.566 RESID 63 (A): H 8.749 8.749 8.821 -0.072 RESID 64 (T): N 105.238 105.238 111.424 -6.186 RESID 64 (T): HA 4.902 4.902 4.740 0.162 RESID 64 (T): C 174.667 174.667 174.466 0.201 RESID 64 (T): CA 59.184 59.184 60.423 -1.239 RESID 64 (T): CB 73.193 73.193 72.185 1.008 RESID 64 (T): H 7.992 7.992 7.662 0.330 RESID 65 (V): N 120.939 120.939 123.212 -2.273 RESID 65 (V): HA 3.670 3.670 3.790 -0.120 RESID 65 (V): C 177.446 177.446 176.818 0.628 RESID 65 (V): CA 65.535 65.535 64.884 0.651 RESID 65 (V): CB 31.538 31.538 32.383 -0.845 RESID 65 (V): H 8.968 8.968 9.212 -0.244 RESID 66 (E): N 120.818 120.818 119.579 1.239 RESID 66 (E): HA 4.045 4.045 3.916 0.129 RESID 66 (E): C 180.056 180.056 178.857 1.199 RESID 66 (E): CA 60.430 60.430 60.105 0.325 RESID 66 (E): CB 28.909 28.909 28.779 0.131 RESID 66 (E): H 8.686 8.686 8.744 -0.058 RESID 67 (E): N 120.729 120.729 118.111 2.618 RESID 67 (E): HA 3.853 3.853 4.027 -0.174 RESID 67 (E): C 177.040 177.040 178.277 -1.237 RESID 67 (E): CA 59.391 59.391 59.059 0.332 RESID 67 (E): CB 29.590 29.590 29.353 0.237 RESID 67 (E): H 7.487 7.487 8.230 -0.743 RESID 68 (V): N 118.408 118.408 119.604 -1.196 RESID 68 (V): HA 3.165 3.165 2.974 0.191 RESID 68 (V): C 178.293 178.293 177.279 1.014 RESID 68 (V): CA 66.391 66.391 66.745 -0.353 RESID 68 (V): CB 31.092 31.092 31.165 -0.073 RESID 68 (V): H 6.882 6.882 7.144 -0.262 RESID 69 (D): N 119.356 119.356 119.971 -0.615 RESID 69 (D): HA 4.128 4.128 4.253 -0.125 RESID 69 (D): C 178.765 178.765 178.369 0.396 RESID 69 (D): CA 57.394 57.394 57.654 -0.260 RESID 69 (D): CB 39.879 39.879 40.832 -0.953 RESID 69 (D): H 8.109 8.109 7.516 0.594 RESID 70 (A): N 123.031 123.031 121.609 1.422 RESID 70 (A): HA 4.070 4.070 4.035 0.035 RESID 70 (A): C 180.518 180.518 179.375 1.143 RESID 70 (A): CA 55.209 55.209 54.986 0.223 RESID 70 (A): CB 18.104 18.104 18.346 -0.242 RESID 70 (A): H 7.736 7.736 7.621 0.115 RESID 71 (A): N 121.446 121.446 120.350 1.096 RESID 71 (A): HA 3.034 3.034 3.759 -0.725 RESID 71 (A): C 182.248 182.248 179.732 2.516 RESID 71 (A): CA 55.251 55.251 54.737 0.514 RESID 71 (A): CB 17.976 17.976 18.409 -0.433 RESID 71 (A): H 8.101 8.101 7.335 0.766 RESID 72 (M): N 118.027 118.027 116.763 1.264 RESID 72 (M): HA 4.430 4.430 4.158 0.272 RESID 72 (M): C 179.409 179.409 178.310 1.099 RESID 72 (M): CA 56.379 56.379 58.440 -2.061 RESID 72 (M): CB 30.498 30.498 32.020 -1.522 RESID 72 (M): H 8.681 8.681 8.517 0.164 RESID 73 (N): N 119.415 119.415 116.265 3.150 RESID 73 (N): HA 4.627 4.627 4.561 0.066 RESID 73 (N): C 175.014 175.014 176.074 -1.060 RESID 73 (N): CA 54.323 54.323 54.250 0.073 RESID 73 (N): CB 38.468 38.468 37.998 0.469 RESID 73 (N): H 8.096 8.096 8.137 -0.041 RESID 74 (A): N 122.253 122.253 122.193 0.060 RESID 74 (A): HA 4.299 4.299 4.186 0.113 RESID 74 (A): C 175.305 175.305 177.476 -2.171 RESID 74 (A): CA 51.273 51.273 51.651 -0.378 RESID 74 (A): CB 18.922 18.922 18.513 0.409 RESID 74 (A): H 6.966 6.966 7.087 -0.121 RESID 75 (R): N 116.833 116.833 120.196 -3.363 RESID 75 (R): HA 3.608 3.608 4.162 -0.554 RESID 75 (R): CA 55.086 55.086 55.496 -0.410 RESID 75 (R): CB 30.199 30.199 29.816 0.383 RESID 75 (R): H 6.749 6.749 7.351 -0.602 RESID 76 (P): HA 4.434 4.434 4.591 -0.157 RESID 76 (P): C 175.590 175.590 175.656 -0.066 RESID 76 (P): CA 61.614 61.614 62.702 -1.088 RESID 76 (P): CB 34.982 34.982 33.090 1.892 RESID 77 (H): N 122.039 122.039 119.971 2.068 RESID 77 (H): HA 4.559 4.559 4.841 -0.282 RESID 77 (H): C 173.137 173.137 174.324 -1.187 RESID 77 (H): CA 56.231 56.231 55.845 0.386 RESID 77 (H): CB 32.909 32.909 33.154 -0.245 RESID 77 (H): H 9.384 9.384 8.503 0.881 RESID 78 (K): N 125.607 125.607 124.699 0.908 RESID 78 (K): HA 4.939 4.939 5.263 -0.324 RESID 78 (K): C 174.858 174.858 173.917 0.941 RESID 78 (K): CA 54.755 54.755 55.513 -0.758 RESID 78 (K): CB 33.475 33.475 34.298 -0.823 RESID 78 (K): H 8.485 8.485 8.743 -0.258 RESID 79 (V): N 124.596 124.596 123.834 0.762 RESID 79 (V): HA 3.955 3.955 3.942 0.013 RESID 79 (V): C 176.295 176.295 175.145 1.150 RESID 79 (V): CA 60.737 60.737 59.929 0.807 RESID 79 (V): CB 33.249 33.249 34.930 -1.681 RESID 79 (V): H 8.581 8.581 7.923 0.658 RESID 80 (D): N 128.668 128.668 126.295 2.373 RESID 80 (D): HA 4.228 4.228 4.310 -0.082 RESID 80 (D): C 175.744 175.744 176.076 -0.332 RESID 80 (D): CA 55.882 55.882 55.420 0.462 RESID 80 (D): CB 39.692 39.692 40.323 -0.631 RESID 80 (D): H 9.553 9.553 9.076 0.477 RESID 81 (G): N 101.527 101.527 103.639 -2.112 RESID 81 (G): C 173.560 173.560 173.508 0.052 RESID 81 (G): CA 45.445 45.445 45.601 -0.156 RESID 81 (G): H 8.488 8.488 8.594 -0.106 RESID 82 (R): N 120.493 120.493 119.645 0.848 RESID 82 (R): HA 4.640 4.640 4.670 -0.030 RESID 82 (R): C 174.512 174.512 174.460 0.052 RESID 82 (R): CA 53.161 53.161 54.287 -1.126 RESID 82 (R): CB 32.507 32.507 33.471 -0.964 RESID 82 (R): H 7.555 7.555 7.443 0.112 RESID 83 (V): N 124.855 124.855 126.981 -2.126 RESID 83 (V): HA 4.501 4.501 4.698 -0.197 RESID 83 (V): C 176.701 176.701 174.844 1.857 RESID 83 (V): CA 63.290 63.290 61.774 1.516 RESID 83 (V): CB 30.867 30.867 32.723 -1.856 RESID 83 (V): H 8.633 8.633 8.659 -0.026 RESID 84 (V): N 122.944 122.944 125.096 -2.152 RESID 84 (V): HA 4.667 4.667 4.933 -0.266 RESID 84 (V): C 174.969 174.969 174.036 0.933 RESID 84 (V): CA 59.499 59.499 59.101 0.398 RESID 84 (V): CB 32.761 32.761 35.288 -2.526 RESID 84 (V): H 8.391 8.391 8.636 -0.245 RESID 85 (E): N 120.907 120.907 122.445 -1.538 RESID 85 (E): HA 5.087 5.087 4.953 0.134 RESID 85 (E): CA 52.949 52.949 52.476 0.473 RESID 85 (E): CB 31.367 31.367 32.019 -0.652 RESID 85 (E): H 8.681 8.681 8.992 -0.311 RESID 86 (P): HA 5.383 5.383 4.770 0.613 RESID 86 (P): C 175.908 175.908 176.004 -0.096 RESID 86 (P): CA 61.444 61.444 62.756 -1.312 RESID 86 (P): CB 32.657 32.657 32.729 -0.072 RESID 87 (K): N 121.252 121.252 119.859 1.393 RESID 87 (K): HA 4.688 4.688 4.939 -0.251 RESID 87 (K): C 175.676 175.676 177.265 -1.589 RESID 87 (K): CA 55.101 55.101 53.494 1.607 RESID 87 (K): CB 36.608 36.608 35.959 0.650 RESID 87 (K): H 9.397 9.397 8.754 0.643 RESID 88 (R): N 123.272 123.272 119.498 3.774 RESID 88 (R): HA 4.375 4.375 4.697 -0.322 RESID 88 (R): C 177.011 177.011 176.265 0.746 RESID 88 (R): CA 57.209 57.209 54.429 2.780 RESID 88 (R): CB 30.452 30.452 31.108 -0.656 RESID 88 (R): H 8.940 8.940 9.139 -0.199 RESID 89 (A): N 126.260 126.260 125.141 1.119 RESID 89 (A): HA 4.259 4.259 4.673 -0.414 RESID 89 (A): C 177.452 177.452 175.987 1.465 RESID 89 (A): CA 53.712 53.712 51.312 2.400 RESID 89 (A): CB 18.824 18.824 18.676 0.148 RESID 89 (A): H 8.424 8.424 8.278 0.146 RESID 90 (V): N 115.835 115.835 123.452 -7.617 RESID 90 (V): HA 4.182 4.182 4.171 0.011 RESID 90 (V): C 175.397 175.397 176.639 -1.242 RESID 90 (V): CA 61.516 61.516 61.920 -0.404 RESID 90 (V): CB 33.448 33.448 33.100 0.348 RESID 90 (V): H 7.892 7.892 7.742 0.150 RESID 91 (S): N 119.224 119.224 118.494 0.730 RESID 91 (S): HA 4.420 4.420 4.251 0.169 RESID 91 (S): CA 57.888 57.888 58.894 -1.006 RESID 91 (S): CB 63.788 63.788 64.085 -0.297 RESID 91 (S): H 8.327 8.327 8.781 -0.454 RESID 92 (R): HA 4.231 4.231 4.233 -0.002 RESID 92 (R): C 176.651 176.651 177.931 -1.280 RESID 92 (R): CA 56.671 56.671 57.672 -1.001 RESID 92 (R): CB 30.776 30.776 30.020 0.756 RESID 92 (R): H 8.425 8.425 8.908 -0.483 RESID 93 (E): N 121.483 121.483 118.786 2.697 RESID 93 (E): HA 4.181 4.181 4.013 0.168 RESID 93 (E): C 176.605 176.605 177.549 -0.944 RESID 93 (E): CA 57.185 57.185 58.986 -1.802 RESID 93 (E): CB 30.015 30.015 29.410 0.605 RESID 93 (E): H 8.503 8.503 7.668 0.835 RESID 94 (D): N 121.305 121.305 117.964 3.341 RESID 94 (D): HA 4.540 4.540 4.644 -0.104 RESID 94 (D): C 176.744 176.744 178.600 -1.856 RESID 94 (D): CA 54.678 54.678 56.619 -1.941 RESID 94 (D): CB 41.183 41.183 41.973 -0.790 RESID 94 (D): H 8.229 8.229 7.938 0.291 RESID 95 (S): N 115.787 115.787 114.289 1.498 RESID 95 (S): HA 4.286 4.286 4.275 0.011 RESID 95 (S): C 174.602 174.602 175.770 -1.168 RESID 95 (S): CA 58.957 58.957 60.229 -1.272 RESID 95 (S): CB 64.524 64.524 62.839 1.685 RESID 95 (S): H 8.109 8.109 7.699 0.410 RESID 96 (Q): N 120.796 120.796 121.286 -0.490 RESID 96 (Q): HA 4.297 4.297 4.083 0.214 RESID 96 (Q): C 175.742 175.742 176.423 -0.681 RESID 96 (Q): CA 55.721 55.721 57.460 -1.739 RESID 96 (Q): CB 29.313 29.313 29.018 0.295 RESID 96 (Q): H 8.161 8.161 7.563 0.598 RESID 97 (R): N 122.462 122.462 119.737 2.725 RESID 97 (R): HA 4.552 4.552 4.410 0.142 RESID 97 (R): CA 54.096 54.096 53.789 0.307 RESID 97 (R): CB 30.115 30.115 29.386 0.729 RESID 97 (R): H 8.029 8.029 7.532 0.497 RESID 98 (P): HA 4.362 4.362 4.345 0.017 RESID 98 (P): C 177.715 177.715 177.207 0.508 RESID 98 (P): CA 63.592 63.592 63.561 0.031 RESID 98 (P): CB 31.955 31.955 31.693 0.262 RESID 99 (G): N 109.572 109.572 112.989 -3.417 RESID 99 (G): C 174.356 174.356 174.765 -0.409 RESID 99 (G): CA 45.395 45.395 45.364 0.031 RESID 99 (G): H 8.516 8.516 8.566 -0.050 RESID 100 (A): N 123.418 123.418 122.691 0.727 RESID 100 (A): HA 4.141 4.141 4.076 0.065 RESID 100 (A): CA 53.160 53.160 53.565 -0.405 RESID 100 (A): CB 19.185 19.185 19.522 -0.337 RESID 100 (A): H 8.015 8.015 7.260 0.755 RESID 101 (H): HA 4.502 4.502 4.499 0.003 RESID 101 (H): C 175.102 175.102 174.949 0.153 RESID 101 (H): CA 56.309 56.309 56.699 -0.390 RESID 101 (H): CB 30.450 30.450 28.060 2.390 RESID 102 (L): N 122.495 122.495 119.187 3.308 RESID 102 (L): HA 4.263 4.263 4.478 -0.215 RESID 102 (L): C 177.020 177.020 177.274 -0.254 RESID 102 (L): CA 54.934 54.934 53.829 1.105 RESID 102 (L): CB 42.414 42.414 43.033 -0.619 RESID 102 (L): H 7.774 7.774 7.223 0.551 RESID 103 (T): N 115.720 115.720 115.486 0.234 RESID 103 (T): HA 4.220 4.220 4.082 0.138 RESID 103 (T): C 174.185 174.185 173.560 0.625 RESID 103 (T): CA 60.917 60.917 62.258 -1.341 RESID 103 (T): CB 69.340 69.340 67.620 1.720 RESID 103 (T): H 8.001 8.001 8.201 -0.200 RESID 104 (V): N 122.004 122.004 126.609 -4.605 RESID 104 (V): HA 4.330 4.330 4.237 0.093 RESID 104 (V): C 175.294 175.294 175.098 0.196 RESID 104 (V): CA 61.877 61.877 61.625 0.252 RESID 104 (V): CB 34.220 34.220 32.936 1.284 RESID 104 (V): H 8.191 8.191 7.921 0.270 RESID 105 (K): N 121.406 121.406 125.804 -4.398 RESID 105 (K): HA 4.498 4.498 4.489 0.009 RESID 105 (K): C 173.482 173.482 175.496 -2.014 RESID 105 (K): CA 56.433 56.433 55.808 0.625 RESID 105 (K): CB 33.245 33.245 32.758 0.487 RESID 105 (K): H 8.672 8.672 8.764 -0.092 RESID 106 (K): N 121.756 121.756 119.354 2.402 RESID 106 (K): HA 5.623 5.623 5.456 0.167 RESID 106 (K): C 175.153 175.153 175.332 -0.179 RESID 106 (K): CA 54.537 54.537 54.842 -0.305 RESID 106 (K): CB 37.407 37.407 36.327 1.080 RESID 106 (K): H 7.134 7.134 7.752 -0.618 RESID 107 (I): N 115.982 115.982 118.343 -2.361 RESID 107 (I): HA 5.110 5.110 5.094 0.016 RESID 107 (I): C 174.525 174.525 173.855 0.670 RESID 107 (I): CA 59.009 59.009 59.316 -0.307 RESID 107 (I): CB 40.552 40.552 41.513 -0.961 RESID 107 (I): H 8.948 8.948 8.267 0.681 RESID 108 (F): N 124.182 124.182 124.431 -0.249 RESID 108 (F): HA 4.696 4.696 4.822 -0.126 RESID 108 (F): C 173.422 173.422 173.319 0.103 RESID 108 (F): CA 56.567 56.567 55.720 0.847 RESID 108 (F): CB 41.596 41.596 42.081 -0.485 RESID 108 (F): H 9.103 9.103 9.074 0.029 RESID 109 (V): N 126.956 126.956 127.599 -0.643 RESID 109 (V): HA 4.497 4.497 4.916 -0.419 RESID 109 (V): C 174.097 174.097 174.469 -0.372 RESID 109 (V): CA 60.493 60.493 60.220 0.273 RESID 109 (V): CB 33.266 33.266 32.866 0.400 RESID 109 (V): H 8.338 8.338 8.337 0.001 RESID 110 (G): N 113.617 113.617 113.330 0.287 RESID 110 (G): C 174.325 174.325 173.407 0.918 RESID 110 (G): CA 44.011 44.011 43.147 0.864 RESID 110 (G): H 9.173 9.173 8.585 0.588 RESID 111 (G): N 106.411 106.411 108.879 -2.468 RESID 111 (G): CA 46.359 46.359 44.993 1.366 RESID 111 (G): H 8.221 8.221 8.456 -0.235 RESID 116 (T): HA 4.322 4.322 4.501 -0.179 RESID 116 (T): C 173.380 173.380 174.533 -1.153 RESID 116 (T): CA 63.000 63.000 62.868 0.132 RESID 117 (E): N 130.298 130.298 125.070 5.228 RESID 117 (E): HA 4.632 4.632 4.394 0.238 RESID 117 (E): C 177.632 177.632 177.027 0.605 RESID 117 (E): CA 53.853 53.853 54.565 -0.712 RESID 117 (E): CB 32.977 32.977 31.459 1.518 RESID 117 (E): H 11.190 11.190 8.040 3.150 RESID 118 (E): N 122.126 122.126 122.247 -0.121 RESID 118 (E): HA 3.627 3.627 3.958 -0.331 RESID 118 (E): C 179.294 179.294 178.059 1.235 RESID 118 (E): CA 61.689 61.689 60.734 0.955 RESID 118 (E): CB 29.075 29.075 29.615 -0.540 RESID 118 (E): H 9.339 9.339 8.802 0.537 RESID 119 (H): N 113.514 113.514 116.305 -2.791 RESID 119 (H): HA 4.265 4.265 4.379 -0.114 RESID 119 (H): C 176.566 176.566 178.009 -1.443 RESID 119 (H): CA 58.917 58.917 59.102 -0.185 RESID 119 (H): CB 28.187 28.187 29.651 -1.464 RESID 119 (H): H 8.240 8.240 8.716 -0.476 RESID 120 (H): N 118.629 118.629 117.748 0.881 RESID 120 (H): HA 4.332 4.332 4.204 0.128 RESID 120 (H): C 179.713 179.713 177.402 2.311 RESID 120 (H): CA 60.310 60.310 58.679 1.631 RESID 120 (H): CB 32.233 32.233 30.245 1.988 RESID 120 (H): H 6.474 6.474 7.338 -0.864 RESID 121 (L): N 117.249 117.249 116.200 1.049 RESID 121 (L): HA 4.179 4.179 4.396 -0.217 RESID 121 (L): C 178.020 178.020 178.507 -0.487 RESID 121 (L): CA 57.924 57.924 57.619 0.305 RESID 121 (L): CB 42.577 42.577 41.602 0.975 RESID 121 (L): H 7.132 7.132 7.728 -0.596 RESID 122 (R): N 121.766 121.766 121.219 0.547 RESID 122 (R): HA 3.741 3.741 4.015 -0.274 RESID 122 (R): C 177.023 177.023 177.934 -0.911 RESID 122 (R): CA 60.508 60.508 59.959 0.549 RESID 122 (R): CB 30.256 30.256 29.793 0.463 RESID 122 (R): H 8.759 8.759 8.799 -0.040 RESID 123 (D): N 116.299 116.299 117.817 -1.518 RESID 123 (D): HA 4.294 4.294 4.361 -0.067 RESID 123 (D): C 178.057 178.057 178.071 -0.014 RESID 123 (D): CA 57.076 57.076 56.989 0.087 RESID 123 (D): CB 40.572 40.572 40.509 0.063 RESID 123 (D): H 8.423 8.423 7.780 0.643 RESID 124 (Y): N 115.172 115.172 119.967 -4.795 RESID 124 (Y): HA 4.338 4.338 4.197 0.141 RESID 124 (Y): C 177.688 177.688 177.790 -0.102 RESID 124 (Y): CA 61.660 61.660 61.151 0.509 RESID 124 (Y): CB 39.847 39.847 38.825 1.022 RESID 124 (Y): H 7.212 7.212 7.383 -0.171 RESID 125 (F): N 113.932 113.932 117.586 -3.654 RESID 125 (F): HA 4.515 4.515 4.239 0.276 RESID 125 (F): C 178.209 178.209 178.392 -0.183 RESID 125 (F): CA 63.404 63.404 61.033 2.371 RESID 125 (F): CB 38.614 38.614 38.428 0.186 RESID 125 (F): H 8.802 8.802 8.944 -0.142 RESID 126 (E): N 120.515 120.515 119.949 0.566 RESID 126 (E): HA 4.884 4.884 4.505 0.379 RESID 126 (E): C 177.936 177.936 178.660 -0.724 RESID 126 (E): CA 58.560 58.560 58.867 -0.307 RESID 126 (E): CB 28.516 28.516 28.979 -0.463 RESID 126 (E): H 8.869 8.869 8.320 0.549 RESID 127 (Q): N 115.855 115.855 117.144 -1.289 RESID 127 (Q): HA 4.055 4.055 4.009 0.046 RESID 127 (Q): C 176.656 176.656 177.575 -0.919 RESID 127 (Q): CA 57.566 57.566 58.043 -0.477 RESID 127 (Q): CB 29.047 29.047 28.704 0.343 RESID 127 (Q): H 7.105 7.105 7.695 -0.590 RESID 128 (Y): N 116.626 116.626 116.529 0.097 RESID 128 (Y): HA 4.328 4.328 4.385 -0.057 RESID 128 (Y): C 175.596 175.596 175.345 0.251 RESID 128 (Y): CA 59.492 59.492 59.652 -0.160 RESID 128 (Y): CB 39.539 39.539 39.798 -0.259 RESID 128 (Y): H 7.950 7.950 7.869 0.081 RESID 129 (G): N 107.386 107.386 102.309 5.077 RESID 129 (G): C 170.407 170.407 172.205 -1.798 RESID 129 (G): CA 44.819 44.819 44.974 -0.155 RESID 129 (G): H 7.492 7.492 7.426 0.066 RESID 130 (K): N 117.786 117.786 121.602 -3.816 RESID 130 (K): HA 4.315 4.315 4.813 -0.498 RESID 130 (K): C 177.097 177.097 175.903 1.194 RESID 130 (K): CA 56.938 56.938 56.252 0.686 RESID 130 (K): CB 33.199 33.199 33.551 -0.352 RESID 130 (K): H 8.135 8.135 8.612 -0.477 RESID 131 (I): N 127.829 127.829 127.029 0.800 RESID 131 (I): HA 3.681 3.681 3.969 -0.288 RESID 131 (I): C 175.841 175.841 175.916 -0.075 RESID 131 (I): CA 61.625 61.625 60.483 1.143 RESID 131 (I): CB 40.441 40.441 39.737 0.704 RESID 131 (I): H 8.917 8.917 9.162 -0.245 RESID 132 (E): N 128.437 128.437 127.197 1.240 RESID 132 (E): HA 4.320 4.320 4.377 -0.057 RESID 132 (E): C 176.192 176.192 175.605 0.587 RESID 132 (E): CA 57.816 57.816 57.721 0.095 RESID 132 (E): CB 31.670 31.670 31.418 0.252 RESID 132 (E): H 9.136 9.136 8.738 0.398 RESID 133 (V): N 115.096 115.096 117.778 -2.682 RESID 133 (V): HA 4.316 4.316 4.329 -0.013 RESID 133 (V): C 172.860 172.860 173.741 -0.881 RESID 133 (V): CA 61.258 61.258 61.055 0.203 RESID 133 (V): CB 35.526 35.526 35.349 0.178 RESID 133 (V): H 7.272 7.272 7.482 -0.210 RESID 134 (I): N 126.870 126.870 125.620 1.250 RESID 134 (I): HA 4.464 4.464 4.368 0.096 RESID 134 (I): C 174.004 174.004 174.869 -0.865 RESID 134 (I): CA 60.904 60.904 60.424 0.480 RESID 134 (I): CB 40.408 40.408 39.468 0.940 RESID 134 (I): H 8.566 8.566 8.565 0.001 RESID 135 (E): N 128.037 128.037 128.753 -0.716 RESID 135 (E): HA 4.642 4.642 4.667 -0.025 RESID 135 (E): C 174.883 174.883 175.241 -0.358 RESID 135 (E): CA 54.640 54.640 55.160 -0.520 RESID 135 (E): CB 33.259 33.259 30.701 2.558 RESID 135 (E): H 9.019 9.019 8.624 0.395 RESID 136 (I): N 126.668 126.668 125.481 1.187 RESID 136 (I): HA 3.898 3.898 4.266 -0.368 RESID 136 (I): C 176.157 176.157 175.114 1.043 RESID 136 (I): CA 61.336 61.336 59.796 1.540 RESID 136 (I): CB 37.397 37.397 37.703 -0.306 RESID 136 (I): H 8.967 8.967 8.601 0.366 RESID 137 (M): N 126.115 126.115 128.174 -2.059 RESID 137 (M): HA 4.679 4.679 4.769 -0.090 RESID 137 (M): C 176.723 176.723 175.101 1.622 RESID 137 (M): CA 55.163 55.163 52.931 2.232 RESID 137 (M): CB 30.841 30.841 31.321 -0.480 RESID 137 (M): H 7.656 7.656 8.651 -0.995 RESID 138 (T): N 116.735 116.735 115.700 1.035 RESID 138 (T): HA 4.746 4.746 4.770 -0.024 RESID 138 (T): C 173.642 173.642 173.522 0.120 RESID 138 (T): CA 60.385 60.385 59.950 0.434 RESID 138 (T): CB 72.028 72.028 71.797 0.231 RESID 138 (T): H 8.551 8.551 8.455 0.096 RESID 139 (D): N 123.899 123.899 121.850 2.049 RESID 139 (D): HA 4.677 4.677 4.665 0.012 RESID 139 (D): CA 53.728 53.728 53.901 -0.173 RESID 139 (D): CB 42.270 42.270 42.704 -0.434 RESID 139 (D): H 8.818 8.818 8.678 0.140 RESID 140 (R): HA 4.037 4.037 4.293 -0.256 RESID 140 (R): C 177.886 177.886 176.859 1.027 RESID 140 (R): CB 29.886 29.886 29.850 0.036 RESID 141 (G): N 107.951 107.951 109.765 -1.814 RESID 141 (G): C 174.861 174.861 175.593 -0.732 RESID 141 (G): CA 46.490 46.490 45.700 0.790 RESID 141 (G): H 8.635 8.635 8.674 -0.039 RESID 142 (S): N 114.044 114.044 116.074 -2.030 RESID 142 (S): HA 4.533 4.533 4.521 0.012 RESID 142 (S): C 176.080 176.080 175.619 0.461 RESID 142 (S): CA 58.429 58.429 58.637 -0.208 RESID 142 (S): CB 65.439 65.439 65.725 -0.286 RESID 142 (S): H 8.034 8.034 8.724 -0.690 RESID 143 (G): N 112.348 112.348 110.779 1.569 RESID 143 (G): C 173.949 173.949 174.216 -0.267 RESID 143 (G): CA 45.703 45.703 45.149 0.554 RESID 143 (G): H 8.363 8.363 7.955 0.408 RESID 144 (K): N 119.966 119.966 121.193 -1.227 RESID 144 (K): HA 4.273 4.273 4.414 -0.141 RESID 144 (K): C 176.969 176.969 176.435 0.534 RESID 144 (K): CA 56.145 56.145 55.137 1.008 RESID 144 (K): CB 33.378 33.378 33.270 0.108 RESID 144 (K): H 7.786 7.786 7.387 0.399 RESID 145 (K): N 123.668 123.668 120.633 3.035 RESID 145 (K): HA 4.187 4.187 4.200 -0.013 RESID 145 (K): C 177.498 177.498 177.270 0.228 RESID 145 (K): CA 57.392 57.392 56.483 0.909 RESID 145 (K): CB 32.577 32.577 31.682 0.895 RESID 145 (K): H 8.968 8.968 8.520 0.448 RESID 146 (R): N 119.700 119.700 123.294 -3.594 RESID 146 (R): HA 4.294 4.294 4.197 0.097 RESID 146 (R): CA 56.365 56.365 55.308 1.057 RESID 146 (R): CB 30.786 30.786 30.165 0.621 RESID 146 (R): H 8.095 8.095 8.240 -0.145 RESID 147 (G): N 110.572 110.572 106.520 4.052 RESID 147 (G): C 173.384 173.384 172.990 0.394 RESID 147 (G): CA 45.440 45.440 45.118 0.322 RESID 147 (G): H 8.401 8.401 8.575 -0.174 RESID 148 (F): N 114.199 114.199 114.852 -0.653 RESID 148 (F): HA 5.194 5.194 5.558 -0.364 RESID 148 (F): C 172.409 172.409 172.812 -0.403 RESID 148 (F): CA 55.282 55.282 54.488 0.794 RESID 148 (F): CB 41.869 41.869 41.501 0.368 RESID 148 (F): H 7.255 7.255 6.921 0.334 RESID 149 (A): N 121.427 121.427 120.317 1.110 RESID 149 (A): HA 4.966 4.966 4.748 0.218 RESID 149 (A): C 174.084 174.084 174.444 -0.360 RESID 149 (A): CA 49.755 49.755 50.625 -0.870 RESID 149 (A): CB 25.094 25.094 22.601 2.493 RESID 149 (A): H 8.786 8.786 8.720 0.066 RESID 150 (F): N 114.425 114.425 116.541 -2.116 RESID 150 (F): HA 5.874 5.874 5.666 0.208 RESID 150 (F): C 176.196 176.196 174.559 1.637 RESID 150 (F): CA 56.070 56.070 56.703 -0.632 RESID 150 (F): CB 43.251 43.251 44.307 -1.056 RESID 150 (F): H 8.689 8.689 9.127 -0.438 RESID 151 (V): N 122.489 122.489 120.989 1.500 RESID 151 (V): HA 4.375 4.375 4.536 -0.161 RESID 151 (V): C 173.932 173.932 173.875 0.057 RESID 151 (V): CA 61.454 61.454 60.542 0.912 RESID 151 (V): CB 33.869 33.869 35.608 -1.739 RESID 151 (V): H 8.559 8.559 8.418 0.141 RESID 152 (T): N 123.112 123.112 125.341 -2.229 RESID 152 (T): HA 4.995 4.995 4.902 0.093 RESID 152 (T): C 174.047 174.047 173.876 0.171 RESID 152 (T): CA 61.931 61.931 62.352 -0.421 RESID 152 (T): CB 69.689 69.689 69.317 0.372 RESID 152 (T): H 8.723 8.723 8.874 -0.151 RESID 153 (F): N 127.746 127.746 126.747 0.999 RESID 153 (F): HA 4.840 4.840 4.617 0.223 RESID 153 (F): C 174.720 174.720 175.222 -0.502 RESID 153 (F): CA 58.098 58.098 58.412 -0.314 RESID 153 (F): CB 41.706 41.706 41.409 0.297 RESID 153 (F): H 9.368 9.368 9.240 0.128 RESID 154 (D): N 118.371 118.371 120.370 -1.999 RESID 154 (D): HA 4.486 4.486 4.538 -0.052 RESID 154 (D): C 175.668 175.668 175.541 0.127 RESID 154 (D): CA 56.114 56.114 56.394 -0.280 RESID 154 (D): CB 42.576 42.576 42.515 0.061 RESID 154 (D): H 8.196 8.196 9.055 -0.859 RESID 155 (D): N 117.144 117.144 115.967 1.177 RESID 155 (D): HA 4.909 4.909 4.863 0.046 RESID 155 (D): C 176.392 176.392 176.081 0.311 RESID 155 (D): CA 52.615 52.615 52.363 0.252 RESID 155 (D): CB 44.471 44.471 44.164 0.307 RESID 155 (D): H 8.323 8.323 7.925 0.398 RESID 156 (H): N 121.508 121.508 120.156 1.352 RESID 156 (H): HA 4.336 4.336 4.574 -0.238 RESID 156 (H): C 176.855 176.855 176.412 0.443 RESID 156 (H): CA 58.593 58.593 57.393 1.200 RESID 156 (H): CB 29.703 29.703 30.086 -0.383 RESID 156 (H): H 8.492 8.492 8.545 -0.053 RESID 157 (D): N 122.539 122.539 120.505 2.034 RESID 157 (D): HA 4.254 4.254 4.225 0.029 RESID 157 (D): C 178.233 178.233 178.147 0.086 RESID 157 (D): CA 57.047 57.047 57.529 -0.482 RESID 157 (D): CB 40.875 40.875 40.620 0.256 RESID 157 (D): H 8.345 8.345 8.462 -0.117 RESID 158 (S): N 113.623 113.623 113.875 -0.252 RESID 158 (S): HA 3.899 3.899 4.191 -0.292 RESID 158 (S): C 174.750 174.750 175.768 -1.018 RESID 158 (S): CA 61.914 61.914 61.049 0.865 RESID 158 (S): CB 63.088 63.088 62.474 0.614 RESID 158 (S): H 7.424 7.424 7.582 -0.158 RESID 159 (V): N 118.448 118.448 122.665 -4.217 RESID 159 (V): HA 2.913 2.913 3.418 -0.505 RESID 159 (V): C 177.269 177.269 177.327 -0.058 RESID 159 (V): CA 66.512 66.512 65.732 0.780 RESID 159 (V): CB 31.395 31.395 31.228 0.167 RESID 159 (V): H 6.484 6.484 7.250 -0.766 RESID 160 (D): N 119.064 119.064 119.070 -0.006 RESID 160 (D): HA 4.275 4.275 4.389 -0.114 RESID 160 (D): C 178.284 178.284 178.123 0.161 RESID 160 (D): CA 57.798 57.798 56.647 1.151 RESID 160 (D): CB 40.288 40.288 40.544 -0.256 RESID 160 (D): H 7.663 7.663 8.375 -0.712 RESID 161 (K): N 116.568 116.568 118.528 -1.960 RESID 161 (K): HA 4.030 4.030 4.103 -0.073 RESID 161 (K): C 178.205 178.205 178.090 0.115 RESID 161 (K): CA 58.796 58.796 59.269 -0.472 RESID 161 (K): CB 33.298 33.298 32.710 0.588 RESID 161 (K): H 7.465 7.465 7.412 0.053 RESID 162 (I): N 119.457 119.457 117.150 2.307 RESID 162 (I): HA 3.241 3.241 3.645 -0.404 RESID 162 (I): C 179.129 179.129 177.852 1.277 RESID 162 (I): CA 65.201 65.201 64.364 0.837 RESID 162 (I): CB 39.170 39.170 38.085 1.085 RESID 162 (I): H 7.367 7.367 6.997 0.370 RESID 163 (V): N 109.705 109.705 116.339 -6.634 RESID 163 (V): HA 4.093 4.093 4.011 0.082 RESID 163 (V): C 176.685 176.685 176.586 0.099 RESID 163 (V): CA 64.137 64.137 64.859 -0.722 RESID 163 (V): CB 30.720 30.720 31.356 -0.636 RESID 163 (V): H 7.814 7.814 7.696 0.118 RESID 164 (I): N 118.885 118.885 118.376 0.509 RESID 164 (I): HA 3.968 3.968 3.880 0.088 RESID 164 (I): C 176.006 176.006 176.309 -0.303 RESID 164 (I): CA 63.328 63.328 63.253 0.075 RESID 164 (I): CB 38.136 38.136 38.127 0.009 RESID 164 (I): H 6.979 6.979 7.241 -0.262 RESID 165 (Q): N 120.509 120.509 117.787 2.722 RESID 165 (Q): HA 4.472 4.472 4.486 -0.013 RESID 165 (Q): C 174.808 174.808 175.114 -0.306 RESID 165 (Q): CA 54.743 54.743 54.512 0.231 RESID 165 (Q): CB 30.183 30.183 29.063 1.120 RESID 165 (Q): H 7.490 7.490 7.827 -0.337 RESID 166 (K): N 122.953 122.953 124.118 -1.165 RESID 166 (K): HA 3.992 3.992 4.113 -0.121 RESID 166 (K): C 175.496 175.496 175.708 -0.212 RESID 166 (K): CA 59.718 59.718 59.057 0.661 RESID 166 (K): CB 33.115 33.115 33.106 0.009 RESID 166 (K): H 8.085 8.085 8.777 -0.692 RESID 167 (Y): N 114.210 114.210 115.458 -1.248 RESID 167 (Y): HA 5.457 5.457 5.416 0.041 RESID 167 (Y): C 175.593 175.593 175.960 -0.367 RESID 167 (Y): CA 56.417 56.417 56.815 -0.398 RESID 167 (Y): CB 40.057 40.057 41.282 -1.225 RESID 167 (Y): H 7.740 7.740 7.829 -0.089 RESID 168 (H): N 122.617 122.617 121.679 0.938 RESID 168 (H): HA 4.526 4.526 5.053 -0.527 RESID 168 (H): C 174.213 174.213 174.123 0.090 RESID 168 (H): CA 55.233 55.233 55.207 0.026 RESID 168 (H): CB 34.906 34.906 34.957 -0.051 RESID 168 (H): H 9.035 9.035 9.400 -0.365 RESID 169 (T): N 121.981 121.981 119.507 2.474 RESID 169 (T): HA 4.722 4.722 4.875 -0.153 RESID 169 (T): C 172.973 172.973 173.552 -0.579 RESID 169 (T): CA 61.620 61.620 61.968 -0.348 RESID 169 (T): CB 68.692 68.692 68.791 -0.099 RESID 169 (T): H 8.784 8.784 8.648 0.136 RESID 170 (V): N 125.540 125.540 125.975 -0.435 RESID 170 (V): HA 3.751 3.751 3.933 -0.182 RESID 170 (V): C 175.997 175.997 176.132 -0.135 RESID 170 (V): CA 60.770 60.770 59.582 1.188 RESID 170 (V): CB 34.216 34.216 33.837 0.380 RESID 170 (V): H 8.268 8.268 8.826 -0.558 RESID 171 (N): N 126.811 126.811 125.113 1.698 RESID 171 (N): HA 4.065 4.065 4.263 -0.198 RESID 171 (N): C 174.266 174.266 175.247 -0.981 RESID 171 (N): CA 53.184 53.184 53.619 -0.435 RESID 171 (N): CB 37.436 37.436 37.990 -0.554 RESID 171 (N): H 9.437 9.437 9.000 0.437 RESID 172 (G): N 100.629 100.629 100.755 -0.126 RESID 172 (G): C 173.335 173.335 173.610 -0.275 RESID 172 (G): CA 45.154 45.154 45.143 0.011 RESID 172 (G): H 8.194 8.194 8.227 -0.033 RESID 173 (H): N 119.555 119.555 120.403 -0.848 RESID 173 (H): HA 4.860 4.860 4.686 0.174 RESID 173 (H): CA 53.723 53.723 54.276 -0.553 RESID 173 (H): CB 31.589 31.589 31.354 0.235 RESID 173 (H): H 7.657 7.657 7.939 -0.282 RESID 174 (N): N 122.936 122.936 123.435 -0.499 RESID 174 (N): HA 4.794 4.794 5.143 -0.349 RESID 174 (N): C 174.918 174.918 174.952 -0.034 RESID 174 (N): CA 53.748 53.748 53.165 0.583 RESID 174 (N): CB 38.185 38.185 38.257 -0.072 RESID 174 (N): H 8.828 8.828 8.758 0.070 RESID 175 (C): N 126.425 126.425 122.345 4.080 RESID 175 (C): HA 4.872 4.872 4.758 0.114 RESID 175 (C): C 173.853 173.853 173.375 0.478 RESID 175 (C): CA 59.380 59.380 57.661 1.719 RESID 175 (C): CB 29.966 29.966 32.070 -2.104 RESID 175 (C): H 9.078 9.078 9.008 0.070 RESID 176 (E): N 124.488 124.488 121.864 2.624 RESID 176 (E): HA 4.661 4.661 4.602 0.059 RESID 176 (E): C 175.343 175.343 175.230 0.113 RESID 176 (E): CA 55.296 55.296 55.548 -0.252 RESID 176 (E): CB 31.550 31.550 30.815 0.735 RESID 176 (E): H 8.161 8.161 8.907 -0.746 RESID 177 (V): N 122.521 122.521 126.055 -3.534 RESID 177 (V): HA 5.628 5.628 5.452 0.176 RESID 177 (V): C 175.720 175.720 174.309 1.411 RESID 177 (V): CA 59.713 59.713 60.426 -0.713 RESID 177 (V): CB 34.523 34.523 34.626 -0.103 RESID 177 (V): H 8.684 8.684 8.886 -0.202 RESID 178 (R): N 119.915 119.915 121.965 -2.050 RESID 178 (R): HA 4.746 4.746 4.811 -0.065 RESID 178 (R): C 175.689 175.689 174.670 1.019 RESID 178 (R): CA 54.212 54.212 54.365 -0.153 RESID 178 (R): CB 34.184 34.184 33.572 0.612 RESID 178 (R): H 8.701 8.701 8.943 -0.242 RESID 179 (K): N 121.001 121.001 120.759 0.242 RESID 179 (K): HA 4.098 4.098 4.208 -0.110 RESID 179 (K): C 176.026 176.026 176.139 -0.113 RESID 179 (K): CA 59.027 59.027 56.782 2.245 RESID 179 (K): CB 33.377 33.377 31.895 1.482 RESID 179 (K): H 8.990 8.990 8.311 0.679 RESID 180 (A): N 126.810 126.810 127.748 -0.938 RESID 180 (A): HA 4.565 4.565 4.790 -0.225 RESID 180 (A): C 175.318 175.318 175.926 -0.608 RESID 180 (A): CA 51.432 51.432 50.692 0.740 RESID 180 (A): CB 19.201 19.201 20.918 -1.717 RESID 180 (A): H 8.378 8.378 8.573 -0.195 RESID 181 (L): N 122.300 122.300 125.571 -3.271 RESID 181 (L): HA 4.401 4.401 4.390 0.011 RESID 181 (L): CA 54.737 54.737 54.334 0.404 RESID 181 (L): CB 43.199 43.199 41.340 1.859 RESID 181 (L): H 8.001 8.001 8.634 -0.633 RESID 182 (S): HA 4.406 4.406 4.424 -0.018 RESID 182 (S): CA 58.100 58.100 57.592 0.508 RESID 182 (S): CB 64.440 64.440 64.972 -0.532 RESID 183 (K): HA 4.101 4.101 4.026 0.075 RESID 183 (K): C 177.343 177.343 178.825 -1.482 RESID 183 (K): CA 57.744 57.744 59.578 -1.834 RESID 183 (K): CB 32.586 32.586 32.013 0.573 RESID 184 (Q): N 120.056 120.056 117.991 2.065 RESID 184 (Q): HA 4.167 4.167 4.211 -0.044 RESID 184 (Q): C 176.718 176.718 178.112 -1.394 RESID 184 (Q): CA 56.981 56.981 59.328 -2.347 RESID 184 (Q): CB 28.990 28.990 28.370 0.619 RESID 184 (Q): H 8.320 8.320 8.449 -0.129 RESID 185 (E): N 121.610 121.610 116.985 4.625 RESID 185 (E): HA 4.132 4.132 4.116 0.016 RESID 185 (E): C 177.117 177.117 177.512 -0.395 RESID 185 (E): CA 57.234 57.234 58.523 -1.289 RESID 185 (E): CB 30.235 30.235 29.139 1.096 RESID 185 (E): H 8.143 8.143 8.489 -0.346 RESID 186 (M): N 120.092 120.092 116.896 3.196 RESID 186 (M): HA 4.289 4.289 4.410 -0.121 RESID 186 (M): C 176.438 176.438 177.580 -1.142 RESID 186 (M): CA 56.069 56.069 57.517 -1.448 RESID 186 (M): CB 32.847 32.847 33.429 -0.582 RESID 186 (M): H 8.195 8.195 7.674 0.521 RESID 187 (A): N 124.104 124.104 120.145 3.959 RESID 187 (A): HA 4.297 4.297 4.493 -0.196 RESID 187 (A): C 178.107 178.107 177.301 0.806 RESID 187 (A): CA 52.912 52.912 53.042 -0.130 RESID 187 (A): CB 19.060 19.060 20.181 -1.121 RESID 187 (A): H 8.060 8.060 8.071 -0.011 RESID 188 (S): N 114.374 114.374 111.601 2.773 RESID 188 (S): HA 4.357 4.357 4.547 -0.190 RESID 188 (S): C 174.757 174.757 173.239 1.518 RESID 188 (S): CA 58.598 58.598 57.856 0.742 RESID 188 (S): CB 63.734 63.734 64.484 -0.749 RESID 188 (S): H 8.173 8.173 7.861 0.312 RESID 189 (A): N 125.637 125.637 122.708 2.929 RESID 189 (A): HA 4.246 4.246 4.166 0.080 RESID 189 (A): CA 53.015 53.015 52.845 0.170 RESID 189 (A): CB 19.069 19.069 19.239 -0.170 RESID 189 (A): H 8.207 8.207 8.294 -0.087 N HA C CA CB H RESID 6 (S): 3.450 -0.416 ----- 1.222 -0.293 -0.039 RESID 7 (P): ----- -0.449 1.007 0.356 -0.926 ----- RESID 8 (K): 0.234 -0.174 0.730 0.422 0.583 -0.045 RESID 9 (E): -0.564 -0.046 ----- 0.631 0.331 0.423 RESID 10 (P): ----- -0.018 -0.365 1.285 -0.159 ----- RESID 11 (E): 1.528 -0.222 -0.064 -0.362 1.120 -0.236 RESID 12 (Q): -0.812 -0.174 -0.328 0.155 -0.044 0.174 RESID 13 (L): -1.183 -0.054 -0.690 -0.111 0.213 -0.145 RESID 14 (R): 3.188 -0.164 -2.630 0.646 -1.297 -0.029 RESID 15 (K): -2.272 -0.015 ----- -0.023 0.260 -1.064 RESID 16 (L): 2.544 -0.029 0.630 -0.096 -0.262 0.675 RESID 17 (F): -2.213 -0.603 -0.097 1.083 -0.198 0.235 RESID 18 (I): -1.742 -0.190 -1.121 0.873 0.467 -0.136 RESID 19 (G): 0.104 ----- 0.632 0.423 ----- -0.757 RESID 20 (G): -2.768 ----- 1.163 1.349 ----- 0.380 RESID 21 (L): -5.066 -0.262 2.387 -0.287 0.202 -0.470 RESID 22 (S): 0.541 -0.440 1.645 0.092 -1.765 0.804 RESID 23 (F): 6.970 -0.224 -0.015 0.879 -2.107 0.116 RESID 24 (E): 0.906 -0.162 2.108 1.321 0.353 -0.080 RESID 25 (T): 1.114 -0.602 -0.323 0.862 -0.432 -0.078 RESID 26 (T): 1.352 -0.196 -0.607 -0.005 0.635 0.572 RESID 27 (D): -2.343 -0.346 0.078 -0.384 -0.653 -0.055 RESID 28 (E): -2.632 -0.083 0.237 1.015 -0.029 -0.349 RESID 29 (S): 3.876 -0.038 1.345 0.505 ----- 0.823 RESID 30 (L): 2.395 -0.146 0.449 0.204 0.739 0.108 RESID 31 (R): 1.854 -0.001 -0.593 -0.399 0.624 -0.518 RESID 32 (S): -1.258 -0.105 -0.094 -0.173 0.089 0.207 RESID 33 (H): -4.884 -0.029 -0.568 0.483 0.246 -0.659 RESID 34 (F): -5.666 -0.336 0.704 2.162 -0.756 -0.333 RESID 35 (E): 4.296 0.515 -1.266 -0.147 -0.581 0.536 RESID 36 (Q): -1.111 -0.228 -0.856 0.433 -0.430 -0.482 RESID 37 (W): -2.409 -0.366 -2.941 3.036 -2.110 -0.880 RESID 38 (G): 0.435 ----- -0.854 -0.082 ----- -0.375 RESID 39 (T): -2.774 -0.039 -0.493 -1.732 0.729 -0.294 RESID 40 (L): -1.675 0.332 1.322 -1.280 -0.524 0.025 RESID 41 (T): 1.270 -0.172 0.527 0.866 -1.996 -0.133 RESID 42 (D): -0.274 -0.248 1.151 0.334 -0.223 -0.146 RESID 43 (C): 0.392 -0.401 -0.382 1.134 -4.192 -0.062 RESID 44 (V): -1.841 -0.513 -0.310 -0.414 0.104 0.031 RESID 45 (V): -5.405 -0.280 1.040 0.266 0.444 -0.781 RESID 46 (M): 0.448 0.092 0.034 -0.673 -1.667 0.164 RESID 47 (R): -0.536 -0.139 ----- -0.066 -0.330 0.228 RESID 48 (D): 2.321 -0.072 0.156 -0.806 0.271 -0.082 RESID 49 (P): ----- 0.000 -0.936 -0.075 -0.090 ----- RESID 50 (N): -2.262 0.059 -0.295 -0.448 0.036 -0.551 RESID 51 (T): -4.604 -0.305 2.250 -0.427 0.590 0.481 RESID 52 (K): -2.228 -0.149 0.301 1.095 -1.006 0.170 RESID 53 (R): 3.560 -0.020 0.331 3.257 0.277 0.143 RESID 54 (S): 0.632 -0.245 0.148 -1.005 0.641 0.946 RESID 55 (R): -1.284 0.095 1.205 -0.038 1.148 0.138 RESID 56 (G): 0.993 ----- -1.883 0.501 ----- 0.837 RESID 57 (F): -2.306 -0.203 -0.450 -0.566 0.915 -0.061 RESID 58 (G): 0.416 ----- -1.297 0.634 ----- 0.048 RESID 59 (F): -0.734 -0.039 0.399 0.335 -0.006 0.354 RESID 60 (V): -1.358 -0.238 -1.848 -0.863 1.129 -0.355 RESID 61 (T): -3.878 0.353 0.190 -0.814 0.706 -0.791 RESID 62 (Y): -1.052 0.482 -0.095 -0.204 1.974 -0.845 RESID 63 (A): -1.856 -0.342 0.820 1.565 -0.566 -0.072 RESID 64 (T): -6.186 0.162 0.201 -1.239 1.008 0.330 RESID 65 (V): -2.273 -0.120 0.628 0.651 -0.845 -0.244 RESID 66 (E): 1.239 0.129 1.199 0.325 0.131 -0.058 RESID 67 (E): 2.618 -0.174 -1.237 0.332 0.237 -0.743 RESID 68 (V): -1.196 0.191 1.014 -0.353 -0.073 -0.262 RESID 69 (D): -0.615 -0.125 0.396 -0.260 -0.953 0.594 RESID 70 (A): 1.422 0.035 1.143 0.223 -0.242 0.115 RESID 71 (A): 1.096 -0.725 2.516 0.514 -0.433 0.766 RESID 72 (M): 1.264 0.272 1.099 -2.061 -1.522 0.164 RESID 73 (N): 3.150 0.066 -1.060 0.073 0.469 -0.041 RESID 74 (A): 0.060 0.113 -2.171 -0.378 0.409 -0.121 RESID 75 (R): -3.363 -0.554 ----- -0.410 0.383 -0.602 RESID 76 (P): ----- -0.157 -0.066 -1.088 1.892 ----- RESID 77 (H): 2.068 -0.282 -1.187 0.386 -0.245 0.881 RESID 78 (K): 0.908 -0.324 0.941 -0.758 -0.823 -0.258 RESID 79 (V): 0.762 0.013 1.150 0.807 -1.681 0.658 RESID 80 (D): 2.373 -0.082 -0.332 0.462 -0.631 0.477 RESID 81 (G): -2.112 ----- 0.052 -0.156 ----- -0.106 RESID 82 (R): 0.848 -0.030 0.052 -1.126 -0.964 0.112 RESID 83 (V): -2.126 -0.197 1.857 1.516 -1.856 -0.026 RESID 84 (V): -2.152 -0.266 0.933 0.398 -2.526 -0.245 RESID 85 (E): -1.538 0.134 ----- 0.473 -0.652 -0.311 RESID 86 (P): ----- 0.613 -0.096 -1.312 -0.072 ----- RESID 87 (K): 1.393 -0.251 -1.589 1.607 0.650 0.643 RESID 88 (R): 3.774 -0.322 0.746 2.780 -0.656 -0.199 RESID 89 (A): 1.119 -0.414 1.465 2.400 0.148 0.146 RESID 90 (V): -7.617 0.011 -1.242 -0.404 0.348 0.150 RESID 91 (S): 0.730 0.169 ----- -1.006 -0.297 -0.454 RESID 92 (R): ----- -0.002 -1.280 -1.001 0.756 -0.483 RESID 93 (E): 2.697 0.168 -0.944 -1.802 0.605 0.835 RESID 94 (D): 3.341 -0.104 -1.856 -1.941 -0.790 0.291 RESID 95 (S): 1.498 0.011 -1.168 -1.272 1.685 0.410 RESID 96 (Q): -0.490 0.214 -0.681 -1.739 0.295 0.598 RESID 97 (R): 2.725 0.142 ----- 0.307 0.729 0.497 RESID 98 (P): ----- 0.017 0.508 0.031 0.262 ----- RESID 99 (G): -3.417 ----- -0.409 0.031 ----- -0.050 RESID 100 (A): 0.727 0.065 ----- -0.405 -0.337 0.755 RESID 101 (H): ----- 0.003 0.153 -0.390 2.390 ----- RESID 102 (L): 3.308 -0.215 -0.254 1.105 -0.619 0.551 RESID 103 (T): 0.234 0.138 0.625 -1.341 1.720 -0.200 RESID 104 (V): -4.605 0.093 0.196 0.252 1.284 0.270 RESID 105 (K): -4.398 0.009 -2.014 0.625 0.487 -0.092 RESID 106 (K): 2.402 0.167 -0.179 -0.305 1.080 -0.618 RESID 107 (I): -2.361 0.016 0.670 -0.307 -0.961 0.681 RESID 108 (F): -0.249 -0.126 0.103 0.847 -0.485 0.029 RESID 109 (V): -0.643 -0.419 -0.372 0.273 0.400 0.001 RESID 110 (G): 0.287 ----- 0.918 0.864 ----- 0.588 RESID 111 (G): -2.468 ----- ----- 1.366 ----- -0.235 RESID 116 (T): ----- -0.179 -1.153 0.132 ----- ----- RESID 117 (E): 5.228 0.238 0.605 -0.712 1.518 3.150 RESID 118 (E): -0.121 -0.331 1.235 0.955 -0.540 0.537 RESID 119 (H): -2.791 -0.114 -1.443 -0.185 -1.464 -0.476 RESID 120 (H): 0.881 0.128 2.311 1.631 1.988 -0.864 RESID 121 (L): 1.049 -0.217 -0.487 0.305 0.975 -0.596 RESID 122 (R): 0.547 -0.274 -0.911 0.549 0.463 -0.040 RESID 123 (D): -1.518 -0.067 -0.014 0.087 0.063 0.643 RESID 124 (Y): -4.795 0.141 -0.102 0.509 1.022 -0.171 RESID 125 (F): -3.654 0.276 -0.183 2.371 0.186 -0.142 RESID 126 (E): 0.566 0.379 -0.724 -0.307 -0.463 0.549 RESID 127 (Q): -1.289 0.046 -0.919 -0.477 0.343 -0.590 RESID 128 (Y): 0.097 -0.057 0.251 -0.160 -0.259 0.081 RESID 129 (G): 5.077 ----- -1.798 -0.155 ----- 0.066 RESID 130 (K): -3.816 -0.498 1.194 0.686 -0.352 -0.477 RESID 131 (I): 0.800 -0.288 -0.075 1.143 0.704 -0.245 RESID 132 (E): 1.240 -0.057 0.587 0.095 0.252 0.398 RESID 133 (V): -2.682 -0.013 -0.881 0.203 0.178 -0.210 RESID 134 (I): 1.250 0.096 -0.865 0.480 0.940 0.001 RESID 135 (E): -0.716 -0.025 -0.358 -0.520 2.558 0.395 RESID 136 (I): 1.187 -0.368 1.043 1.540 -0.306 0.366 RESID 137 (M): -2.059 -0.090 1.622 2.232 -0.480 -0.995 RESID 138 (T): 1.035 -0.024 0.120 0.434 0.231 0.096 RESID 139 (D): 2.049 0.012 ----- -0.173 -0.434 0.140 RESID 140 (R): ----- -0.256 1.027 ----- 0.036 ----- RESID 141 (G): -1.814 ----- -0.732 0.790 ----- -0.039 RESID 142 (S): -2.030 0.012 0.461 -0.208 -0.286 -0.690 RESID 143 (G): 1.569 ----- -0.267 0.554 ----- 0.408 RESID 144 (K): -1.227 -0.141 0.534 1.008 0.108 0.399 RESID 145 (K): 3.035 -0.013 0.228 0.909 0.895 0.448 RESID 146 (R): -3.594 0.097 ----- 1.057 0.621 -0.145 RESID 147 (G): 4.052 ----- 0.394 0.322 ----- -0.174 RESID 148 (F): -0.653 -0.364 -0.403 0.794 0.368 0.334 RESID 149 (A): 1.110 0.218 -0.360 -0.870 2.493 0.066 RESID 150 (F): -2.116 0.208 1.637 -0.632 -1.056 -0.438 RESID 151 (V): 1.500 -0.161 0.057 0.912 -1.739 0.141 RESID 152 (T): -2.229 0.093 0.171 -0.421 0.372 -0.151 RESID 153 (F): 0.999 0.223 -0.502 -0.314 0.297 0.128 RESID 154 (D): -1.999 -0.052 0.127 -0.280 0.061 -0.859 RESID 155 (D): 1.177 0.046 0.311 0.252 0.307 0.398 RESID 156 (H): 1.352 -0.238 0.443 1.200 -0.383 -0.053 RESID 157 (D): 2.034 0.029 0.086 -0.482 0.256 -0.117 RESID 158 (S): -0.252 -0.292 -1.018 0.865 0.614 -0.158 RESID 159 (V): -4.217 -0.505 -0.058 0.780 0.167 -0.766 RESID 160 (D): -0.006 -0.114 0.161 1.151 -0.256 -0.712 RESID 161 (K): -1.960 -0.073 0.115 -0.472 0.588 0.053 RESID 162 (I): 2.307 -0.404 1.277 0.837 1.085 0.370 RESID 163 (V): -6.634 0.082 0.099 -0.722 -0.636 0.118 RESID 164 (I): 0.509 0.088 -0.303 0.075 0.009 -0.262 RESID 165 (Q): 2.722 -0.013 -0.306 0.231 1.120 -0.337 RESID 166 (K): -1.165 -0.121 -0.212 0.661 0.009 -0.692 RESID 167 (Y): -1.248 0.041 -0.367 -0.398 -1.225 -0.089 RESID 168 (H): 0.938 -0.527 0.090 0.026 -0.051 -0.365 RESID 169 (T): 2.474 -0.153 -0.579 -0.348 -0.099 0.136 RESID 170 (V): -0.435 -0.182 -0.135 1.188 0.380 -0.558 RESID 171 (N): 1.698 -0.198 -0.981 -0.435 -0.554 0.437 RESID 172 (G): -0.126 ----- -0.275 0.011 ----- -0.033 RESID 173 (H): -0.848 0.174 ----- -0.553 0.235 -0.282 RESID 174 (N): -0.499 -0.349 -0.034 0.583 -0.072 0.070 RESID 175 (C): 4.080 0.114 0.478 1.719 -2.104 0.070 RESID 176 (E): 2.624 0.059 0.113 -0.252 0.735 -0.746 RESID 177 (V): -3.534 0.176 1.411 -0.713 -0.103 -0.202 RESID 178 (R): -2.050 -0.065 1.019 -0.153 0.612 -0.242 RESID 179 (K): 0.242 -0.110 -0.113 2.245 1.482 0.679 RESID 180 (A): -0.938 -0.225 -0.608 0.740 -1.717 -0.195 RESID 181 (L): -3.271 0.011 ----- 0.404 1.859 -0.633 RESID 182 (S): ----- -0.018 ----- 0.508 -0.532 ----- RESID 183 (K): ----- 0.075 -1.482 -1.834 0.573 ----- RESID 184 (Q): 2.065 -0.044 -1.394 -2.347 0.619 -0.129 RESID 185 (E): 4.625 0.016 -0.395 -1.289 1.096 -0.346 RESID 186 (M): 3.196 -0.121 -1.142 -1.448 -0.582 0.521 RESID 187 (A): 3.959 -0.196 0.806 -0.130 -1.121 -0.011 RESID 188 (S): 2.773 -0.190 1.518 0.742 -0.749 0.312 RESID 189 (A): 2.929 0.080 ----- 0.170 -0.170 -0.087 DATA CS_STAT_INFO N RMS: 2.552 ppm Count: 169 Average Difference: 0.132 +/- 2.557 ppm DATA CS_STAT_INFO HA RMS: 0.263 ppm Count: 195 Average Difference: 0.066 +/- 0.256 ppm DATA CS_STAT_INFO C RMS: 0.980 ppm Count: 165 Average Difference: -0.017 +/- 0.983 ppm DATA CS_STAT_INFO CA RMS: 0.962 ppm Count: 180 Average Difference: -0.182 +/- 0.947 ppm DATA CS_STAT_INFO CB RMS: 0.973 ppm Count: 165 Average Difference: -0.017 +/- 0.976 ppm DATA CS_STAT_INFO HN RMS: 0.497 ppm Count: 170 Average Difference: -0.003 +/- 0.498 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 5 (E): N 122.509 122.509 124.602 -2.093 RESID 5 (E): HA 4.345 4.345 4.375 -0.030 RESID 5 (E): C 176.240 176.240 175.363 0.877 RESID 5 (E): CA 56.190 56.190 56.256 -0.066 RESID 5 (E): CB 30.611 30.611 31.187 -0.576 RESID 5 (E): H 8.321 8.321 7.794 0.527 RESID 6 (S): N 118.728 118.728 119.356 -0.628 RESID 6 (S): HA 4.342 4.342 4.886 -0.544 RESID 6 (S): CA 56.305 56.305 54.665 1.640 RESID 6 (S): CB 63.241 63.241 63.999 -0.758 RESID 6 (S): H 8.349 8.349 8.574 -0.225 RESID 7 (P): HA 4.427 4.427 4.856 -0.429 RESID 7 (P): C 177.027 177.027 176.506 0.521 RESID 7 (P): CA 63.271 63.271 62.449 0.822 RESID 7 (P): CB 32.111 32.111 32.776 -0.665 RESID 8 (K): N 121.819 121.819 116.732 5.087 RESID 8 (K): HA 4.290 4.290 4.239 0.051 RESID 8 (K): C 177.015 177.015 176.577 0.438 RESID 8 (K): CA 56.455 56.455 56.752 -0.297 RESID 8 (K): CB 33.341 33.341 31.915 1.426 RESID 8 (K): H 8.445 8.445 8.489 -0.044 RESID 9 (E): N 121.243 121.243 120.750 0.493 RESID 9 (E): HA 4.606 4.606 4.411 0.195 RESID 9 (E): CA 54.480 54.480 54.693 -0.213 RESID 9 (E): CB 29.572 29.572 29.273 0.299 RESID 9 (E): H 8.313 8.313 7.973 0.340 RESID 10 (P): HA 4.335 4.335 4.390 -0.055 RESID 10 (P): C 177.491 177.491 178.061 -0.570 RESID 10 (P): CA 63.587 63.587 62.649 0.938 RESID 10 (P): CB 32.374 32.374 32.738 -0.364 RESID 11 (E): N 123.071 123.071 121.499 1.572 RESID 11 (E): HA 3.686 3.686 3.848 -0.162 RESID 11 (E): C 177.984 177.984 178.125 -0.141 RESID 11 (E): CA 59.651 59.651 59.925 -0.274 RESID 11 (E): CB 29.819 29.819 28.754 1.065 RESID 11 (E): H 8.692 8.692 8.815 -0.123 RESID 12 (Q): N 116.079 116.079 116.485 -0.406 RESID 12 (Q): HA 3.979 3.979 4.223 -0.244 RESID 12 (Q): C 177.579 177.579 177.511 0.068 RESID 12 (Q): CA 58.526 58.526 58.134 0.392 RESID 12 (Q): CB 28.112 28.112 28.298 -0.186 RESID 12 (Q): H 8.647 8.647 8.523 0.124 RESID 13 (L): N 116.530 116.530 118.521 -1.991 RESID 13 (L): HA 4.264 4.264 4.365 -0.101 RESID 13 (L): C 177.080 177.080 177.306 -0.226 RESID 13 (L): CA 55.945 55.945 56.244 -0.299 RESID 13 (L): CB 42.317 42.317 42.523 -0.206 RESID 13 (L): H 7.471 7.471 7.897 -0.426 RESID 14 (R): N 116.981 116.981 114.417 2.564 RESID 14 (R): HA 4.417 4.417 4.497 -0.080 RESID 14 (R): C 172.996 172.996 175.846 -2.850 RESID 14 (R): CA 56.067 56.067 55.950 0.117 RESID 14 (R): CB 29.944 29.944 31.429 -1.485 RESID 14 (R): H 7.576 7.576 7.595 -0.019 RESID 15 (K): N 119.990 119.990 122.320 -2.330 RESID 15 (K): HA 5.198 5.198 5.231 -0.033 RESID 15 (K): CA 55.301 55.301 55.350 -0.049 RESID 15 (K): CB 35.888 35.888 35.406 0.482 RESID 15 (K): H 6.946 6.946 8.253 -1.307 RESID 16 (L): N 126.081 126.081 123.803 2.278 RESID 16 (L): HA 5.016 5.016 5.110 -0.094 RESID 16 (L): C 176.309 176.309 175.721 0.588 RESID 16 (L): CA 53.334 53.334 53.062 0.272 RESID 16 (L): CB 45.062 45.062 45.605 -0.543 RESID 16 (L): H 9.605 9.605 8.951 0.654 RESID 17 (F): N 123.569 123.569 124.418 -0.849 RESID 17 (F): HA 4.585 4.585 5.279 -0.694 RESID 17 (F): C 174.362 174.362 173.972 0.390 RESID 17 (F): CA 57.153 57.153 56.050 1.103 RESID 17 (F): CB 40.603 40.603 41.437 -0.834 RESID 17 (F): H 9.023 9.023 9.313 -0.290 RESID 18 (I): N 126.932 126.932 127.656 -0.724 RESID 18 (I): HA 4.029 4.029 4.263 -0.234 RESID 18 (I): C 173.832 173.832 174.804 -0.972 RESID 18 (I): CA 59.156 59.156 58.007 1.149 RESID 18 (I): CB 36.909 36.909 37.066 -0.156 RESID 18 (I): H 8.486 8.486 8.587 -0.101 RESID 19 (G): N 112.953 112.953 112.521 0.432 RESID 19 (G): C 174.426 174.426 173.834 0.592 RESID 19 (G): CA 43.611 43.611 43.177 0.434 RESID 19 (G): H 7.948 7.948 8.590 -0.642 RESID 20 (G): N 107.584 107.584 111.080 -3.496 RESID 20 (G): C 175.563 175.563 174.371 1.192 RESID 20 (G): CA 46.530 46.530 45.111 1.419 RESID 20 (G): H 8.542 8.542 8.139 0.403 RESID 21 (L): N 115.232 115.232 119.421 -4.189 RESID 21 (L): HA 4.025 4.025 4.264 -0.239 RESID 21 (L): C 179.121 179.121 176.506 2.615 RESID 21 (L): CA 54.192 54.192 54.361 -0.169 RESID 21 (L): CB 42.892 42.892 42.823 0.069 RESID 21 (L): H 7.472 7.472 8.118 -0.646 RESID 22 (S): N 114.737 114.737 114.253 0.484 RESID 22 (S): HA 4.125 4.125 4.602 -0.477 RESID 22 (S): C 177.842 177.842 176.221 1.621 RESID 22 (S): CA 57.635 57.635 57.044 0.591 RESID 22 (S): CB 63.106 63.106 64.652 -1.546 RESID 22 (S): H 9.136 9.136 8.051 1.085 RESID 23 (F): N 128.194 128.194 122.033 6.161 RESID 23 (F): HA 4.307 4.307 4.647 -0.340 RESID 23 (F): C 175.626 175.626 175.660 -0.034 RESID 23 (F): CA 60.205 60.205 59.046 1.159 RESID 23 (F): CB 37.570 37.570 39.730 -2.160 RESID 23 (F): H 9.034 9.034 9.119 -0.085 RESID 24 (E): N 116.093 116.093 115.177 0.916 RESID 24 (E): HA 4.255 4.255 4.477 -0.222 RESID 24 (E): C 177.429 177.429 175.332 2.097 RESID 24 (E): CA 56.522 56.522 55.364 1.158 RESID 24 (E): CB 29.980 29.980 30.379 -0.399 RESID 24 (E): H 8.295 8.295 8.335 -0.040 RESID 25 (T): N 118.836 118.836 118.314 0.522 RESID 25 (T): HA 4.091 4.091 4.399 -0.308 RESID 25 (T): C 174.238 174.238 174.525 -0.287 RESID 25 (T): CA 64.862 64.862 64.686 0.176 RESID 25 (T): CB 68.584 68.584 69.372 -0.788 RESID 25 (T): H 7.280 7.280 7.330 -0.050 RESID 26 (T): N 119.434 119.434 118.362 1.072 RESID 26 (T): HA 4.484 4.484 4.583 -0.099 RESID 26 (T): C 174.563 174.563 175.248 -0.685 RESID 26 (T): CA 59.361 59.361 59.439 -0.078 RESID 26 (T): CB 72.727 72.727 71.479 1.248 RESID 26 (T): H 8.447 8.447 7.954 0.493 RESID 27 (D): N 120.342 120.342 120.507 -0.165 RESID 27 (D): HA 3.920 3.920 4.372 -0.452 RESID 27 (D): C 178.347 178.347 177.530 0.817 RESID 27 (D): CA 58.148 58.148 56.893 1.255 RESID 27 (D): CB 39.954 39.954 40.608 -0.654 RESID 27 (D): H 8.794 8.794 8.799 -0.005 RESID 28 (E): N 116.494 116.494 119.818 -3.324 RESID 28 (E): HA 3.993 3.993 4.128 -0.135 RESID 28 (E): C 178.987 178.987 178.696 0.291 RESID 28 (E): CA 60.281 60.281 59.243 1.038 RESID 28 (E): CB 29.193 29.193 29.261 -0.068 RESID 28 (E): H 8.444 8.444 8.828 -0.384 RESID 29 (S): N 120.532 120.532 116.137 4.395 RESID 29 (S): HA 4.333 4.333 4.284 0.049 RESID 29 (S): C 178.125 178.125 176.680 1.445 RESID 29 (S): CA 61.720 61.720 60.965 0.755 RESID 29 (S): H 8.384 8.384 7.622 0.762 RESID 30 (L): N 126.754 126.754 124.558 2.196 RESID 30 (L): HA 4.080 4.080 4.196 -0.116 RESID 30 (L): C 178.341 178.341 178.005 0.336 RESID 30 (L): CA 58.073 58.073 57.782 0.291 RESID 30 (L): CB 42.524 42.524 41.755 0.769 RESID 30 (L): H 8.487 8.487 7.697 0.790 RESID 31 (R): N 121.192 121.192 119.156 2.036 RESID 31 (R): HA 3.863 3.863 3.858 0.005 RESID 31 (R): C 177.765 177.765 178.350 -0.585 RESID 31 (R): CA 59.706 59.706 60.308 -0.602 RESID 31 (R): CB 30.648 30.648 30.035 0.613 RESID 31 (R): H 7.980 7.980 8.418 -0.438 RESID 32 (S): N 112.868 112.868 112.840 0.028 RESID 32 (S): HA 4.104 4.104 4.188 -0.084 RESID 32 (S): C 176.416 176.416 175.880 0.536 RESID 32 (S): CA 61.437 61.437 61.448 -0.011 RESID 32 (S): CB 62.933 62.933 63.073 -0.140 RESID 32 (S): H 8.295 8.295 8.167 0.128 RESID 33 (H): N 115.910 115.910 119.632 -3.722 RESID 33 (H): HA 4.346 4.346 4.434 -0.088 RESID 33 (H): C 177.510 177.510 178.113 -0.603 RESID 33 (H): CA 60.373 60.373 59.821 0.552 RESID 33 (H): CB 30.776 30.776 30.428 0.347 RESID 33 (H): H 7.406 7.406 7.744 -0.338 RESID 34 (F): N 113.562 113.562 119.541 -5.979 RESID 34 (F): HA 4.526 4.526 4.776 -0.250 RESID 34 (F): C 179.061 179.061 178.291 0.770 RESID 34 (F): CA 64.104 64.104 61.742 2.362 RESID 34 (F): CB 38.379 38.379 39.040 -0.661 RESID 34 (F): H 8.227 8.227 8.539 -0.312 RESID 35 (E): N 124.490 124.490 120.550 3.940 RESID 35 (E): HA 4.962 4.962 4.323 0.639 RESID 35 (E): C 176.476 176.476 177.684 -1.208 RESID 35 (E): CA 57.950 57.950 58.852 -0.902 RESID 35 (E): CB 28.690 28.690 29.321 -0.631 RESID 35 (E): H 9.219 9.219 8.646 0.573 RESID 36 (Q): N 116.596 116.596 117.064 -0.468 RESID 36 (Q): HA 3.706 3.706 3.977 -0.271 RESID 36 (Q): C 176.486 176.486 177.566 -1.080 RESID 36 (Q): CA 58.206 58.206 57.754 0.452 RESID 36 (Q): CB 27.731 27.731 28.243 -0.512 RESID 36 (Q): H 7.011 7.011 7.505 -0.494 RESID 37 (W): N 114.690 114.690 117.434 -2.744 RESID 37 (W): HA 4.481 4.481 4.854 -0.373 RESID 37 (W): C 173.662 173.662 176.599 -2.937 RESID 37 (W): CA 61.557 61.557 58.550 3.007 RESID 37 (W): CB 29.074 29.074 31.338 -2.264 RESID 37 (W): H 7.017 7.017 7.868 -0.851 RESID 38 (G): N 105.060 105.060 104.706 0.354 RESID 38 (G): C 171.596 171.596 172.502 -0.906 RESID 38 (G): CA 45.545 45.545 45.285 0.260 RESID 38 (G): H 7.294 7.294 7.740 -0.446 RESID 39 (T): N 117.179 117.179 119.283 -2.104 RESID 39 (T): HA 4.231 4.231 4.220 0.011 RESID 39 (T): C 173.760 173.760 174.132 -0.372 RESID 39 (T): CA 62.904 62.904 64.271 -1.367 RESID 39 (T): CB 69.813 69.813 69.064 0.749 RESID 39 (T): H 8.770 8.770 8.495 0.275 RESID 40 (L): N 126.702 126.702 127.334 -0.632 RESID 40 (L): HA 4.943 4.943 4.389 0.554 RESID 40 (L): C 178.358 178.358 178.016 0.342 RESID 40 (L): CA 52.969 52.969 54.666 -1.697 RESID 40 (L): CB 41.893 41.893 42.689 -0.796 RESID 40 (L): H 8.831 8.831 8.641 0.190 RESID 41 (T): N 117.175 117.175 112.330 4.845 RESID 41 (T): HA 4.197 4.197 4.469 -0.272 RESID 41 (T): C 175.050 175.050 174.556 0.494 RESID 41 (T): CA 62.668 62.668 62.143 0.525 RESID 41 (T): CB 67.618 67.618 70.470 -2.852 RESID 41 (T): H 8.926 8.926 8.964 -0.038 RESID 42 (D): N 118.764 118.764 120.780 -2.016 RESID 42 (D): HA 4.620 4.620 4.903 -0.283 RESID 42 (D): C 174.637 174.637 173.562 1.075 RESID 42 (D): CA 54.235 54.235 54.028 0.207 RESID 42 (D): CB 44.253 44.253 44.032 0.221 RESID 42 (D): H 7.513 7.513 7.819 -0.306 RESID 43 (C): N 123.632 123.632 121.927 1.705 RESID 43 (C): HA 4.842 4.842 5.176 -0.334 RESID 43 (C): C 171.885 171.885 172.327 -0.442 RESID 43 (C): CA 59.376 59.376 57.887 1.489 RESID 43 (C): CB 26.377 26.377 30.182 -3.805 RESID 43 (C): H 8.436 8.436 8.668 -0.232 RESID 44 (V): N 126.787 126.787 126.366 0.421 RESID 44 (V): HA 4.576 4.576 4.561 0.015 RESID 44 (V): C 173.371 173.371 173.342 0.029 RESID 44 (V): CA 60.151 60.151 60.531 -0.380 RESID 44 (V): CB 36.424 36.424 35.162 1.262 RESID 44 (V): H 8.737 8.737 8.878 -0.141 RESID 45 (V): N 125.522 125.522 128.535 -3.013 RESID 45 (V): HA 3.711 3.711 3.985 -0.274 RESID 45 (V): C 176.674 176.674 174.811 1.863 RESID 45 (V): CA 62.509 62.509 62.144 0.365 RESID 45 (V): CB 33.175 33.175 32.809 0.367 RESID 45 (V): H 8.269 8.269 8.450 -0.181 RESID 46 (M): N 126.833 126.833 128.887 -2.054 RESID 46 (M): HA 4.441 4.441 4.300 0.141 RESID 46 (M): C 175.413 175.413 174.849 0.564 RESID 46 (M): CA 54.852 54.852 54.318 0.534 RESID 46 (M): CB 30.454 30.454 29.884 0.570 RESID 46 (M): H 8.445 8.445 8.077 0.368 RESID 47 (R): N 120.697 120.697 123.605 -2.908 RESID 47 (R): HA 4.838 4.838 4.688 0.150 RESID 47 (R): CA 54.308 54.308 54.716 -0.408 RESID 47 (R): CB 34.048 34.048 32.108 1.940 RESID 47 (R): H 8.308 8.308 7.911 0.397 RESID 48 (D): N 125.146 125.146 122.720 2.426 RESID 48 (D): HA 4.686 4.686 4.846 -0.160 RESID 48 (D): C 176.046 176.046 176.239 -0.193 RESID 48 (D): CA 52.106 52.106 52.448 -0.342 RESID 48 (D): CB 42.878 42.878 41.955 0.923 RESID 48 (D): H 8.577 8.577 8.490 0.087 RESID 49 (P): HA 4.310 4.310 4.277 0.033 RESID 49 (P): C 177.166 177.166 176.668 0.498 RESID 49 (P): CA 64.584 64.584 64.749 -0.165 RESID 49 (P): CB 32.136 32.136 31.736 0.400 RESID 50 (N): N 115.474 115.474 115.715 -0.241 RESID 50 (N): HA 4.723 4.723 4.699 0.024 RESID 50 (N): C 176.642 176.642 176.515 0.127 RESID 50 (N): CA 55.444 55.444 55.245 0.199 RESID 50 (N): CB 39.455 39.455 39.582 -0.127 RESID 50 (N): H 8.560 8.560 8.417 0.143 RESID 51 (T): N 108.788 108.788 112.784 -3.996 RESID 51 (T): HA 4.264 4.264 4.500 -0.236 RESID 51 (T): C 176.018 176.018 174.185 1.833 RESID 51 (T): CA 62.063 62.063 62.420 -0.357 RESID 51 (T): CB 70.768 70.768 70.215 0.553 RESID 51 (T): H 8.277 8.277 7.775 0.502 RESID 52 (K): N 114.615 114.615 116.707 -2.092 RESID 52 (K): HA 3.917 3.917 3.954 -0.037 RESID 52 (K): C 175.376 175.376 174.963 0.413 RESID 52 (K): CA 57.902 57.902 56.974 0.928 RESID 52 (K): CB 29.293 29.293 29.733 -0.441 RESID 52 (K): H 8.091 8.091 8.218 -0.127 RESID 53 (R): N 120.395 120.395 117.004 3.391 RESID 53 (R): HA 4.169 4.169 4.360 -0.191 RESID 53 (R): C 176.619 176.619 175.700 0.919 RESID 53 (R): CA 56.233 56.233 52.921 3.312 RESID 53 (R): CB 31.045 31.045 32.101 -1.056 RESID 53 (R): H 7.847 7.847 7.546 0.301 RESID 54 (S): N 116.987 116.987 116.698 0.289 RESID 54 (S): HA 4.186 4.186 4.304 -0.118 RESID 54 (S): C 175.755 175.755 175.149 0.606 RESID 54 (S): CA 58.559 58.559 59.287 -0.728 RESID 54 (S): CB 63.922 63.922 63.213 0.709 RESID 54 (S): H 8.810 8.810 7.796 1.014 RESID 55 (R): N 123.427 123.427 125.547 -2.120 RESID 55 (R): HA 4.403 4.403 4.328 0.075 RESID 55 (R): C 177.962 177.962 176.813 1.149 RESID 55 (R): CA 56.096 56.096 56.121 -0.025 RESID 55 (R): CB 31.294 31.294 30.030 1.264 RESID 55 (R): H 8.976 8.976 8.664 0.312 RESID 56 (G): N 107.308 107.308 106.342 0.966 RESID 56 (G): C 171.856 171.856 173.774 -1.918 RESID 56 (G): CA 45.669 45.669 45.345 0.324 RESID 56 (G): H 9.375 9.375 8.534 0.841 RESID 57 (F): N 112.537 112.537 115.304 -2.767 RESID 57 (F): HA 5.201 5.201 5.470 -0.269 RESID 57 (F): C 172.646 172.646 173.058 -0.412 RESID 57 (F): CA 54.918 54.918 55.294 -0.376 RESID 57 (F): CB 41.743 41.743 41.115 0.628 RESID 57 (F): H 7.044 7.044 7.145 -0.101 RESID 58 (G): N 106.816 106.816 106.552 0.264 RESID 58 (G): C 169.931 169.931 171.186 -1.255 RESID 58 (G): CA 45.304 45.304 44.450 0.854 RESID 58 (G): H 8.345 8.345 8.148 0.197 RESID 59 (F): N 115.179 115.179 115.462 -0.283 RESID 59 (F): HA 5.645 5.645 5.588 0.057 RESID 59 (F): C 174.929 174.929 174.207 0.722 RESID 59 (F): CA 56.541 56.541 56.291 0.250 RESID 59 (F): CB 43.984 43.984 43.798 0.186 RESID 59 (F): H 8.903 8.903 8.387 0.516 RESID 60 (V): N 115.310 115.310 116.450 -1.140 RESID 60 (V): HA 4.540 4.540 4.708 -0.168 RESID 60 (V): C 173.246 173.246 175.281 -2.035 RESID 60 (V): CA 59.421 59.421 60.394 -0.973 RESID 60 (V): CB 34.678 34.678 33.694 0.984 RESID 60 (V): H 8.569 8.569 8.851 -0.282 RESID 61 (T): N 120.158 120.158 123.112 -2.954 RESID 61 (T): HA 5.068 5.068 4.841 0.227 RESID 61 (T): C 173.985 173.985 174.020 -0.035 RESID 61 (T): CA 61.033 61.033 61.785 -0.752 RESID 61 (T): CB 70.114 70.114 69.203 0.911 RESID 61 (T): H 8.180 8.180 8.847 -0.667 RESID 62 (Y): N 125.280 125.280 126.778 -1.498 RESID 62 (Y): HA 5.357 5.357 4.639 0.718 RESID 62 (Y): C 176.696 176.696 177.086 -0.390 RESID 62 (Y): CA 58.297 58.297 59.024 -0.727 RESID 62 (Y): CB 42.217 42.217 40.018 2.199 RESID 62 (Y): H 8.407 8.407 9.185 -0.778 RESID 63 (A): N 121.648 121.648 121.979 -0.331 RESID 63 (A): HA 4.052 4.052 4.396 -0.344 RESID 63 (A): C 178.252 178.252 177.551 0.701 RESID 63 (A): CA 55.269 55.269 54.095 1.174 RESID 63 (A): CB 19.068 19.068 19.919 -0.852 RESID 63 (A): H 8.749 8.749 8.881 -0.132 RESID 64 (T): N 105.238 105.238 111.528 -6.290 RESID 64 (T): HA 4.902 4.902 4.601 0.301 RESID 64 (T): C 174.667 174.667 174.344 0.323 RESID 64 (T): CA 59.184 59.184 60.264 -1.080 RESID 64 (T): CB 73.193 73.193 72.026 1.167 RESID 64 (T): H 7.992 7.992 7.642 0.350 RESID 65 (V): N 120.939 120.939 122.850 -1.911 RESID 65 (V): HA 3.670 3.670 3.781 -0.111 RESID 65 (V): C 177.446 177.446 176.928 0.518 RESID 65 (V): CA 65.535 65.535 65.082 0.453 RESID 65 (V): CB 31.538 31.538 32.014 -0.475 RESID 65 (V): H 8.968 8.968 9.010 -0.042 RESID 66 (E): N 120.818 120.818 119.834 0.984 RESID 66 (E): HA 4.045 4.045 3.869 0.176 RESID 66 (E): C 180.056 180.056 178.465 1.591 RESID 66 (E): CA 60.430 60.430 60.624 -0.194 RESID 66 (E): CB 28.909 28.909 28.652 0.257 RESID 66 (E): H 8.686 8.686 8.833 -0.147 RESID 67 (E): N 120.729 120.729 118.334 2.395 RESID 67 (E): HA 3.853 3.853 4.030 -0.177 RESID 67 (E): C 177.040 177.040 178.441 -1.401 RESID 67 (E): CA 59.391 59.391 59.630 -0.239 RESID 67 (E): CB 29.590 29.590 29.005 0.586 RESID 67 (E): H 7.487 7.487 8.586 -1.099 RESID 68 (V): N 118.408 118.408 119.378 -0.970 RESID 68 (V): HA 3.165 3.165 3.080 0.085 RESID 68 (V): C 178.293 178.293 177.521 0.772 RESID 68 (V): CA 66.391 66.391 66.167 0.224 RESID 68 (V): CB 31.092 31.092 31.222 -0.130 RESID 68 (V): H 6.882 6.882 7.099 -0.217 RESID 69 (D): N 119.356 119.356 120.229 -0.873 RESID 69 (D): HA 4.128 4.128 4.257 -0.129 RESID 69 (D): C 178.765 178.765 178.256 0.509 RESID 69 (D): CA 57.394 57.394 57.638 -0.244 RESID 69 (D): CB 39.879 39.879 40.853 -0.974 RESID 69 (D): H 8.109 8.109 8.200 -0.091 RESID 70 (A): N 123.031 123.031 121.141 1.890 RESID 70 (A): HA 4.070 4.070 4.043 0.027 RESID 70 (A): C 180.518 180.518 179.228 1.290 RESID 70 (A): CA 55.209 55.209 55.209 -0.000 RESID 70 (A): CB 18.104 18.104 18.324 -0.220 RESID 70 (A): H 7.736 7.736 8.043 -0.307 RESID 71 (A): N 121.446 121.446 119.272 2.174 RESID 71 (A): HA 3.034 3.034 3.893 -0.859 RESID 71 (A): C 182.248 182.248 179.827 2.421 RESID 71 (A): CA 55.251 55.251 54.452 0.799 RESID 71 (A): CB 17.976 17.976 18.500 -0.524 RESID 71 (A): H 8.101 8.101 7.158 0.943 RESID 72 (M): N 118.027 118.027 117.717 0.310 RESID 72 (M): HA 4.430 4.430 4.198 0.232 RESID 72 (M): C 179.409 179.409 178.861 0.548 RESID 72 (M): CA 56.379 56.379 58.411 -2.032 RESID 72 (M): CB 30.498 30.498 32.162 -1.664 RESID 72 (M): H 8.681 8.681 8.356 0.325 RESID 73 (N): N 119.415 119.415 117.526 1.889 RESID 73 (N): HA 4.627 4.627 4.613 0.014 RESID 73 (N): C 175.014 175.014 176.227 -1.213 RESID 73 (N): CA 54.323 54.323 55.141 -0.817 RESID 73 (N): CB 38.468 38.468 38.678 -0.210 RESID 73 (N): H 8.096 8.096 8.481 -0.385 RESID 74 (A): N 122.253 122.253 121.032 1.221 RESID 74 (A): HA 4.299 4.299 4.301 -0.002 RESID 74 (A): C 175.305 175.305 176.928 -1.623 RESID 74 (A): CA 51.273 51.273 51.257 0.016 RESID 74 (A): CB 18.922 18.922 18.823 0.100 RESID 74 (A): H 6.966 6.966 7.347 -0.381 RESID 75 (R): N 116.833 116.833 120.408 -3.575 RESID 75 (R): HA 3.608 3.608 4.107 -0.499 RESID 75 (R): CA 55.086 55.086 55.774 -0.688 RESID 75 (R): CB 30.199 30.199 30.230 -0.031 RESID 75 (R): H 6.749 6.749 7.208 -0.459 RESID 76 (P): HA 4.434 4.434 4.505 -0.071 RESID 76 (P): C 175.590 175.590 175.647 -0.057 RESID 76 (P): CA 61.614 61.614 62.578 -0.964 RESID 76 (P): CB 34.982 34.982 33.053 1.929 RESID 77 (H): N 122.039 122.039 116.560 5.479 RESID 77 (H): HA 4.559 4.559 4.880 -0.321 RESID 77 (H): C 173.137 173.137 173.615 -0.478 RESID 77 (H): CA 56.231 56.231 55.449 0.782 RESID 77 (H): CB 32.909 32.909 34.180 -1.271 RESID 77 (H): H 9.384 9.384 8.245 1.139 RESID 78 (K): N 125.607 125.607 123.562 2.045 RESID 78 (K): HA 4.939 4.939 5.130 -0.191 RESID 78 (K): C 174.858 174.858 174.733 0.125 RESID 78 (K): CA 54.755 54.755 55.417 -0.662 RESID 78 (K): CB 33.475 33.475 34.532 -1.057 RESID 78 (K): H 8.485 8.485 8.676 -0.191 RESID 79 (V): N 124.596 124.596 125.254 -0.658 RESID 79 (V): HA 3.955 3.955 3.727 0.228 RESID 79 (V): C 176.295 176.295 175.676 0.619 RESID 79 (V): CA 60.737 60.737 60.507 0.230 RESID 79 (V): CB 33.249 33.249 33.070 0.179 RESID 79 (V): H 8.581 8.581 8.183 0.398 RESID 80 (D): N 128.668 128.668 125.854 2.814 RESID 80 (D): HA 4.228 4.228 4.245 -0.017 RESID 80 (D): C 175.744 175.744 175.711 0.033 RESID 80 (D): CA 55.882 55.882 54.974 0.908 RESID 80 (D): CB 39.692 39.692 40.370 -0.678 RESID 80 (D): H 9.553 9.553 9.197 0.356 RESID 81 (G): N 101.527 101.527 102.886 -1.359 RESID 81 (G): C 173.560 173.560 173.702 -0.142 RESID 81 (G): CA 45.445 45.445 45.498 -0.053 RESID 81 (G): H 8.488 8.488 8.480 0.008 RESID 82 (R): N 120.493 120.493 119.872 0.621 RESID 82 (R): HA 4.640 4.640 4.647 -0.007 RESID 82 (R): C 174.512 174.512 174.718 -0.206 RESID 82 (R): CA 53.161 53.161 54.442 -1.281 RESID 82 (R): CB 32.507 32.507 33.324 -0.817 RESID 82 (R): H 7.555 7.555 7.503 0.052 RESID 83 (V): N 124.855 124.855 126.673 -1.818 RESID 83 (V): HA 4.501 4.501 4.287 0.214 RESID 83 (V): C 176.701 176.701 175.502 1.199 RESID 83 (V): CA 63.290 63.290 63.483 -0.193 RESID 83 (V): CB 30.867 30.867 31.655 -0.788 RESID 83 (V): H 8.633 8.633 8.631 0.002 RESID 84 (V): N 122.944 122.944 124.829 -1.885 RESID 84 (V): HA 4.667 4.667 4.989 -0.322 RESID 84 (V): C 174.969 174.969 174.507 0.462 RESID 84 (V): CA 59.499 59.499 59.266 0.233 RESID 84 (V): CB 32.761 32.761 35.076 -2.315 RESID 84 (V): H 8.391 8.391 8.543 -0.152 RESID 85 (E): N 120.907 120.907 123.114 -2.207 RESID 85 (E): HA 5.087 5.087 4.973 0.114 RESID 85 (E): CA 52.949 52.949 52.370 0.579 RESID 85 (E): CB 31.367 31.367 32.023 -0.656 RESID 85 (E): H 8.681 8.681 9.017 -0.336 RESID 86 (P): HA 5.383 5.383 4.934 0.449 RESID 86 (P): C 175.908 175.908 176.010 -0.102 RESID 86 (P): CA 61.444 61.444 62.790 -1.346 RESID 86 (P): CB 32.657 32.657 32.600 0.057 RESID 87 (K): N 121.252 121.252 120.347 0.905 RESID 87 (K): HA 4.688 4.688 5.057 -0.369 RESID 87 (K): C 175.676 175.676 176.266 -0.590 RESID 87 (K): CA 55.101 55.101 54.012 1.089 RESID 87 (K): CB 36.608 36.608 36.744 -0.136 RESID 87 (K): H 9.397 9.397 8.828 0.569 RESID 88 (R): N 123.272 123.272 120.613 2.659 RESID 88 (R): HA 4.375 4.375 4.439 -0.064 RESID 88 (R): C 177.011 177.011 176.604 0.407 RESID 88 (R): CA 57.209 57.209 56.330 0.879 RESID 88 (R): CB 30.452 30.452 31.023 -0.571 RESID 88 (R): H 8.940 8.940 8.839 0.101 RESID 89 (A): N 126.260 126.260 128.997 -2.737 RESID 89 (A): HA 4.259 4.259 4.758 -0.499 RESID 89 (A): C 177.452 177.452 175.983 1.469 RESID 89 (A): CA 53.712 53.712 51.063 2.649 RESID 89 (A): CB 18.824 18.824 18.817 0.007 RESID 89 (A): H 8.424 8.424 8.109 0.315 RESID 90 (V): N 115.835 115.835 124.560 -8.725 RESID 90 (V): HA 4.182 4.182 3.934 0.248 RESID 90 (V): C 175.397 175.397 176.436 -1.039 RESID 90 (V): CA 61.516 61.516 62.722 -1.206 RESID 90 (V): CB 33.448 33.448 32.675 0.773 RESID 90 (V): H 7.892 7.892 7.850 0.042 RESID 91 (S): N 119.224 119.224 120.415 -1.191 RESID 91 (S): HA 4.420 4.420 4.250 0.170 RESID 91 (S): CA 57.888 57.888 58.770 -0.882 RESID 91 (S): CB 63.788 63.788 64.017 -0.229 RESID 91 (S): H 8.327 8.327 8.664 -0.337 RESID 92 (R): HA 4.231 4.231 4.074 0.157 RESID 92 (R): C 176.651 176.651 178.146 -1.495 RESID 92 (R): CA 56.671 56.671 58.271 -1.600 RESID 92 (R): CB 30.776 30.776 29.642 1.134 RESID 92 (R): H 8.425 8.425 8.881 -0.456 RESID 93 (E): N 121.483 121.483 118.446 3.037 RESID 93 (E): HA 4.181 4.181 4.124 0.057 RESID 93 (E): C 176.605 176.605 178.222 -1.617 RESID 93 (E): CA 57.185 57.185 59.031 -1.846 RESID 93 (E): CB 30.015 30.015 29.339 0.676 RESID 93 (E): H 8.503 8.503 8.455 0.048 RESID 94 (D): N 121.305 121.305 119.434 1.871 RESID 94 (D): HA 4.540 4.540 4.571 -0.031 RESID 94 (D): C 176.744 176.744 178.431 -1.687 RESID 94 (D): CA 54.678 54.678 56.339 -1.661 RESID 94 (D): CB 41.183 41.183 41.054 0.129 RESID 94 (D): H 8.229 8.229 8.019 0.210 RESID 95 (S): N 115.787 115.787 115.566 0.221 RESID 95 (S): HA 4.286 4.286 4.008 0.278 RESID 95 (S): C 174.602 174.602 175.264 -0.662 RESID 95 (S): CA 58.957 58.957 59.839 -0.882 RESID 95 (S): CB 64.524 64.524 62.919 1.605 RESID 95 (S): H 8.109 8.109 8.368 -0.259 RESID 96 (Q): N 120.796 120.796 119.142 1.654 RESID 96 (Q): HA 4.297 4.297 4.181 0.116 RESID 96 (Q): C 175.742 175.742 176.040 -0.298 RESID 96 (Q): CA 55.721 55.721 56.415 -0.694 RESID 96 (Q): CB 29.313 29.313 29.179 0.134 RESID 96 (Q): H 8.161 8.161 7.255 0.906 RESID 97 (R): N 122.462 122.462 120.709 1.753 RESID 97 (R): HA 4.552 4.552 4.547 0.005 RESID 97 (R): CA 54.096 54.096 52.804 1.292 RESID 97 (R): CB 30.115 30.115 28.927 1.188 RESID 97 (R): H 8.029 8.029 7.479 0.550 RESID 98 (P): HA 4.362 4.362 4.292 0.070 RESID 98 (P): C 177.715 177.715 177.412 0.303 RESID 98 (P): CA 63.592 63.592 63.556 0.036 RESID 98 (P): CB 31.955 31.955 31.122 0.833 RESID 99 (G): N 109.572 109.572 112.989 -3.417 RESID 99 (G): C 174.356 174.356 174.049 0.307 RESID 99 (G): CA 45.395 45.395 44.804 0.591 RESID 99 (G): H 8.516 8.516 8.619 -0.103 RESID 100 (A): N 123.418 123.418 121.657 1.761 RESID 100 (A): HA 4.141 4.141 3.842 0.299 RESID 100 (A): CA 53.160 53.160 54.001 -0.841 RESID 100 (A): CB 19.185 19.185 19.474 -0.288 RESID 100 (A): H 8.015 8.015 7.298 0.717 RESID 101 (H): HA 4.502 4.502 4.406 0.096 RESID 101 (H): C 175.102 175.102 174.592 0.510 RESID 101 (H): CA 56.309 56.309 54.792 1.517 RESID 101 (H): CB 30.450 30.450 29.043 1.407 RESID 102 (L): N 122.495 122.495 118.845 3.650 RESID 102 (L): HA 4.263 4.263 4.455 -0.192 RESID 102 (L): C 177.020 177.020 177.174 -0.154 RESID 102 (L): CA 54.934 54.934 54.537 0.397 RESID 102 (L): CB 42.414 42.414 43.203 -0.789 RESID 102 (L): H 7.774 7.774 7.475 0.299 RESID 103 (T): N 115.720 115.720 117.995 -2.275 RESID 103 (T): HA 4.220 4.220 4.130 0.090 RESID 103 (T): C 174.185 174.185 174.031 0.154 RESID 103 (T): CA 60.917 60.917 62.902 -1.985 RESID 103 (T): CB 69.340 69.340 67.579 1.761 RESID 103 (T): H 8.001 8.001 8.501 -0.500 RESID 104 (V): N 122.004 122.004 125.856 -3.852 RESID 104 (V): HA 4.330 4.330 4.237 0.093 RESID 104 (V): C 175.294 175.294 175.391 -0.097 RESID 104 (V): CA 61.877 61.877 61.855 0.022 RESID 104 (V): CB 34.220 34.220 32.742 1.478 RESID 104 (V): H 8.191 8.191 7.924 0.267 RESID 105 (K): N 121.406 121.406 126.330 -4.924 RESID 105 (K): HA 4.498 4.498 4.590 -0.092 RESID 105 (K): C 173.482 173.482 175.621 -2.139 RESID 105 (K): CA 56.433 56.433 55.665 0.768 RESID 105 (K): CB 33.245 33.245 32.743 0.502 RESID 105 (K): H 8.672 8.672 8.816 -0.144 RESID 106 (K): N 121.756 121.756 119.255 2.501 RESID 106 (K): HA 5.623 5.623 5.635 -0.012 RESID 106 (K): C 175.153 175.153 175.512 -0.359 RESID 106 (K): CA 54.537 54.537 54.755 -0.219 RESID 106 (K): CB 37.407 37.407 36.648 0.759 RESID 106 (K): H 7.134 7.134 7.773 -0.639 RESID 107 (I): N 115.982 115.982 117.973 -1.991 RESID 107 (I): HA 5.110 5.110 5.271 -0.161 RESID 107 (I): C 174.525 174.525 174.197 0.328 RESID 107 (I): CA 59.009 59.009 58.925 0.084 RESID 107 (I): CB 40.552 40.552 41.330 -0.778 RESID 107 (I): H 8.948 8.948 8.684 0.264 RESID 108 (F): N 124.182 124.182 124.909 -0.727 RESID 108 (F): HA 4.696 4.696 4.673 0.023 RESID 108 (F): C 173.422 173.422 173.388 0.034 RESID 108 (F): CA 56.567 56.567 55.894 0.673 RESID 108 (F): CB 41.596 41.596 41.393 0.203 RESID 108 (F): H 9.103 9.103 8.874 0.229 RESID 109 (V): N 126.956 126.956 127.009 -0.053 RESID 109 (V): HA 4.497 4.497 4.742 -0.245 RESID 109 (V): C 174.097 174.097 174.170 -0.073 RESID 109 (V): CA 60.493 60.493 60.323 0.170 RESID 109 (V): CB 33.266 33.266 32.762 0.504 RESID 109 (V): H 8.338 8.338 8.357 -0.019 RESID 110 (G): N 113.617 113.617 112.980 0.637 RESID 110 (G): C 174.325 174.325 173.310 1.015 RESID 110 (G): CA 44.011 44.011 43.485 0.526 RESID 110 (G): H 9.173 9.173 8.505 0.668 RESID 111 (G): N 106.411 106.411 108.464 -2.053 RESID 111 (G): CA 46.359 46.359 45.072 1.287 RESID 111 (G): H 8.221 8.221 8.131 0.090 RESID 116 (T): HA 4.322 4.322 4.460 -0.138 RESID 116 (T): C 173.380 173.380 173.930 -0.550 RESID 116 (T): CA 63.000 63.000 61.415 1.585 RESID 117 (E): N 130.298 130.298 124.720 5.578 RESID 117 (E): HA 4.632 4.632 4.400 0.232 RESID 117 (E): C 177.632 177.632 176.664 0.968 RESID 117 (E): CA 53.853 53.853 54.989 -1.136 RESID 117 (E): CB 32.977 32.977 30.732 2.245 RESID 117 (E): H 11.190 11.190 7.737 3.453 RESID 118 (E): N 122.126 122.126 123.186 -1.060 RESID 118 (E): HA 3.627 3.627 3.902 -0.275 RESID 118 (E): C 179.294 179.294 177.882 1.412 RESID 118 (E): CA 61.689 61.689 60.241 1.448 RESID 118 (E): CB 29.075 29.075 29.662 -0.587 RESID 118 (E): H 9.339 9.339 8.993 0.346 RESID 119 (H): N 113.514 113.514 116.441 -2.927 RESID 119 (H): HA 4.265 4.265 4.327 -0.062 RESID 119 (H): C 176.566 176.566 177.931 -1.365 RESID 119 (H): CA 58.917 58.917 60.538 -1.621 RESID 119 (H): CB 28.187 28.187 29.160 -0.973 RESID 119 (H): H 8.240 8.240 8.792 -0.552 RESID 120 (H): N 118.629 118.629 117.660 0.969 RESID 120 (H): HA 4.332 4.332 4.274 0.058 RESID 120 (H): C 179.713 179.713 177.352 2.361 RESID 120 (H): CA 60.310 60.310 59.198 1.112 RESID 120 (H): CB 32.233 32.233 29.958 2.275 RESID 120 (H): H 6.474 6.474 8.173 -1.699 RESID 121 (L): N 117.249 117.249 115.623 1.626 RESID 121 (L): HA 4.179 4.179 4.314 -0.135 RESID 121 (L): C 178.020 178.020 178.408 -0.388 RESID 121 (L): CA 57.924 57.924 57.697 0.227 RESID 121 (L): CB 42.577 42.577 41.035 1.542 RESID 121 (L): H 7.132 7.132 7.662 -0.530 RESID 122 (R): N 121.766 121.766 121.340 0.426 RESID 122 (R): HA 3.741 3.741 4.031 -0.290 RESID 122 (R): C 177.023 177.023 178.119 -1.096 RESID 122 (R): CA 60.508 60.508 59.827 0.681 RESID 122 (R): CB 30.256 30.256 29.749 0.507 RESID 122 (R): H 8.759 8.759 8.946 -0.187 RESID 123 (D): N 116.299 116.299 117.682 -1.383 RESID 123 (D): HA 4.294 4.294 4.453 -0.159 RESID 123 (D): C 178.057 178.057 178.307 -0.250 RESID 123 (D): CA 57.076 57.076 57.388 -0.312 RESID 123 (D): CB 40.572 40.572 40.850 -0.278 RESID 123 (D): H 8.423 8.423 8.109 0.314 RESID 124 (Y): N 115.172 115.172 120.336 -5.164 RESID 124 (Y): HA 4.338 4.338 4.200 0.138 RESID 124 (Y): C 177.688 177.688 177.804 -0.116 RESID 124 (Y): CA 61.660 61.660 61.243 0.417 RESID 124 (Y): CB 39.847 39.847 38.686 1.161 RESID 124 (Y): H 7.212 7.212 7.478 -0.266 RESID 125 (F): N 113.932 113.932 117.722 -3.790 RESID 125 (F): HA 4.515 4.515 4.300 0.215 RESID 125 (F): C 178.209 178.209 178.436 -0.227 RESID 125 (F): CA 63.404 63.404 60.886 2.518 RESID 125 (F): CB 38.614 38.614 38.300 0.314 RESID 125 (F): H 8.802 8.802 8.842 -0.040 RESID 126 (E): N 120.515 120.515 119.180 1.335 RESID 126 (E): HA 4.884 4.884 4.470 0.414 RESID 126 (E): C 177.936 177.936 177.372 0.564 RESID 126 (E): CA 58.560 58.560 58.338 0.222 RESID 126 (E): CB 28.516 28.516 29.317 -0.801 RESID 126 (E): H 8.869 8.869 8.191 0.678 RESID 127 (Q): N 115.855 115.855 115.621 0.234 RESID 127 (Q): HA 4.055 4.055 4.004 0.051 RESID 127 (Q): C 176.656 176.656 177.709 -1.053 RESID 127 (Q): CA 57.566 57.566 57.781 -0.215 RESID 127 (Q): CB 29.047 29.047 28.787 0.260 RESID 127 (Q): H 7.105 7.105 7.655 -0.550 RESID 128 (Y): N 116.626 116.626 116.324 0.302 RESID 128 (Y): HA 4.328 4.328 4.397 -0.069 RESID 128 (Y): C 175.596 175.596 175.380 0.216 RESID 128 (Y): CA 59.492 59.492 59.402 0.090 RESID 128 (Y): CB 39.539 39.539 39.809 -0.270 RESID 128 (Y): H 7.950 7.950 7.864 0.086 RESID 129 (G): N 107.386 107.386 102.712 4.674 RESID 129 (G): C 170.407 170.407 172.039 -1.632 RESID 129 (G): CA 44.819 44.819 45.285 -0.466 RESID 129 (G): H 7.492 7.492 7.617 -0.125 RESID 130 (K): N 117.786 117.786 120.968 -3.182 RESID 130 (K): HA 4.315 4.315 4.483 -0.168 RESID 130 (K): C 177.097 177.097 175.386 1.711 RESID 130 (K): CA 56.938 56.938 56.214 0.724 RESID 130 (K): CB 33.199 33.199 33.519 -0.320 RESID 130 (K): H 8.135 8.135 8.613 -0.478 RESID 131 (I): N 127.829 127.829 126.276 1.553 RESID 131 (I): HA 3.681 3.681 3.905 -0.224 RESID 131 (I): C 175.841 175.841 175.943 -0.102 RESID 131 (I): CA 61.625 61.625 60.340 1.285 RESID 131 (I): CB 40.441 40.441 39.682 0.759 RESID 131 (I): H 8.917 8.917 8.494 0.423 RESID 132 (E): N 128.437 128.437 127.376 1.061 RESID 132 (E): HA 4.320 4.320 4.326 -0.006 RESID 132 (E): C 176.192 176.192 175.854 0.338 RESID 132 (E): CA 57.816 57.816 58.166 -0.350 RESID 132 (E): CB 31.670 31.670 31.135 0.535 RESID 132 (E): H 9.136 9.136 8.733 0.403 RESID 133 (V): N 115.096 115.096 116.366 -1.270 RESID 133 (V): HA 4.316 4.316 4.215 0.101 RESID 133 (V): C 172.860 172.860 173.718 -0.858 RESID 133 (V): CA 61.258 61.258 61.170 0.088 RESID 133 (V): CB 35.526 35.526 35.513 0.013 RESID 133 (V): H 7.272 7.272 7.446 -0.174 RESID 134 (I): N 126.870 126.870 124.286 2.584 RESID 134 (I): HA 4.464 4.464 4.401 0.063 RESID 134 (I): C 174.004 174.004 175.101 -1.097 RESID 134 (I): CA 60.904 60.904 60.324 0.580 RESID 134 (I): CB 40.408 40.408 39.960 0.448 RESID 134 (I): H 8.566 8.566 8.669 -0.103 RESID 135 (E): N 128.037 128.037 128.762 -0.725 RESID 135 (E): HA 4.642 4.642 4.650 -0.008 RESID 135 (E): C 174.883 174.883 174.917 -0.034 RESID 135 (E): CA 54.640 54.640 55.473 -0.833 RESID 135 (E): CB 33.259 33.259 30.579 2.680 RESID 135 (E): H 9.019 9.019 8.920 0.099 RESID 136 (I): N 126.668 126.668 126.115 0.553 RESID 136 (I): HA 3.898 3.898 4.379 -0.481 RESID 136 (I): C 176.157 176.157 175.433 0.724 RESID 136 (I): CA 61.336 61.336 59.774 1.562 RESID 136 (I): CB 37.397 37.397 37.718 -0.321 RESID 136 (I): H 8.967 8.967 8.550 0.417 RESID 137 (M): N 126.115 126.115 128.794 -2.679 RESID 137 (M): HA 4.679 4.679 4.844 -0.165 RESID 137 (M): C 176.723 176.723 175.398 1.325 RESID 137 (M): CA 55.163 55.163 53.248 1.915 RESID 137 (M): CB 30.841 30.841 31.870 -1.030 RESID 137 (M): H 7.656 7.656 8.570 -0.914 RESID 138 (T): N 116.735 116.735 115.664 1.071 RESID 138 (T): HA 4.746 4.746 4.866 -0.120 RESID 138 (T): C 173.642 173.642 173.139 0.503 RESID 138 (T): CA 60.385 60.385 60.132 0.253 RESID 138 (T): CB 72.028 72.028 72.007 0.021 RESID 138 (T): H 8.551 8.551 8.622 -0.071 RESID 139 (D): N 123.899 123.899 120.909 2.990 RESID 139 (D): HA 4.677 4.677 4.888 -0.211 RESID 139 (D): CA 53.728 53.728 52.673 1.054 RESID 139 (D): CB 42.270 42.270 43.199 -0.929 RESID 139 (D): H 8.818 8.818 8.854 -0.036 RESID 140 (R): HA 4.037 4.037 4.330 -0.293 RESID 140 (R): C 177.886 177.886 177.101 0.785 RESID 140 (R): CB 29.886 29.886 29.433 0.453 RESID 141 (G): N 107.951 107.951 108.582 -0.631 RESID 141 (G): C 174.861 174.861 175.572 -0.711 RESID 141 (G): CA 46.490 46.490 46.070 0.420 RESID 141 (G): H 8.635 8.635 8.143 0.492 RESID 142 (S): N 114.044 114.044 115.622 -1.578 RESID 142 (S): HA 4.533 4.533 4.601 -0.068 RESID 142 (S): C 176.080 176.080 174.742 1.338 RESID 142 (S): CA 58.429 58.429 58.102 0.327 RESID 142 (S): CB 65.439 65.439 64.553 0.886 RESID 142 (S): H 8.034 8.034 8.761 -0.727 RESID 143 (G): N 112.348 112.348 108.407 3.941 RESID 143 (G): C 173.949 173.949 174.179 -0.230 RESID 143 (G): CA 45.703 45.703 45.639 0.063 RESID 143 (G): H 8.363 8.363 7.721 0.642 RESID 144 (K): N 119.966 119.966 118.679 1.287 RESID 144 (K): HA 4.273 4.273 4.694 -0.421 RESID 144 (K): C 176.969 176.969 175.807 1.162 RESID 144 (K): CA 56.145 56.145 53.711 2.434 RESID 144 (K): CB 33.378 33.378 34.060 -0.682 RESID 144 (K): H 7.786 7.786 7.851 -0.066 RESID 145 (K): N 123.668 123.668 119.764 3.904 RESID 145 (K): HA 4.187 4.187 4.488 -0.301 RESID 145 (K): C 177.498 177.498 177.093 0.405 RESID 145 (K): CA 57.392 57.392 56.105 1.287 RESID 145 (K): CB 32.577 32.577 32.276 0.301 RESID 145 (K): H 8.968 8.968 8.284 0.684 RESID 146 (R): N 119.700 119.700 123.176 -3.476 RESID 146 (R): HA 4.294 4.294 4.085 0.209 RESID 146 (R): CA 56.365 56.365 55.585 0.780 RESID 146 (R): CB 30.786 30.786 29.870 0.916 RESID 146 (R): H 8.095 8.095 8.530 -0.435 RESID 147 (G): N 110.572 110.572 104.677 5.895 RESID 147 (G): C 173.384 173.384 172.894 0.490 RESID 147 (G): CA 45.440 45.440 44.852 0.588 RESID 147 (G): H 8.401 8.401 8.515 -0.114 RESID 148 (F): N 114.199 114.199 114.368 -0.169 RESID 148 (F): HA 5.194 5.194 5.471 -0.277 RESID 148 (F): C 172.409 172.409 172.819 -0.410 RESID 148 (F): CA 55.282 55.282 54.861 0.421 RESID 148 (F): CB 41.869 41.869 40.985 0.884 RESID 148 (F): H 7.255 7.255 6.894 0.361 RESID 149 (A): N 121.427 121.427 120.306 1.121 RESID 149 (A): HA 4.966 4.966 4.892 0.074 RESID 149 (A): C 174.084 174.084 174.573 -0.489 RESID 149 (A): CA 49.755 49.755 50.434 -0.679 RESID 149 (A): CB 25.094 25.094 22.680 2.414 RESID 149 (A): H 8.786 8.786 8.807 -0.021 RESID 150 (F): N 114.425 114.425 116.292 -1.867 RESID 150 (F): HA 5.874 5.874 5.580 0.294 RESID 150 (F): C 176.196 176.196 174.568 1.628 RESID 150 (F): CA 56.070 56.070 56.705 -0.635 RESID 150 (F): CB 43.251 43.251 44.134 -0.883 RESID 150 (F): H 8.689 8.689 9.134 -0.445 RESID 151 (V): N 122.489 122.489 121.604 0.885 RESID 151 (V): HA 4.375 4.375 4.450 -0.075 RESID 151 (V): C 173.932 173.932 175.036 -1.104 RESID 151 (V): CA 61.454 61.454 61.061 0.393 RESID 151 (V): CB 33.869 33.869 34.534 -0.665 RESID 151 (V): H 8.559 8.559 8.811 -0.252 RESID 152 (T): N 123.112 123.112 123.529 -0.417 RESID 152 (T): HA 4.995 4.995 4.763 0.232 RESID 152 (T): C 174.047 174.047 173.575 0.472 RESID 152 (T): CA 61.931 61.931 62.278 -0.347 RESID 152 (T): CB 69.689 69.689 69.227 0.462 RESID 152 (T): H 8.723 8.723 8.747 -0.024 RESID 153 (F): N 127.746 127.746 126.520 1.226 RESID 153 (F): HA 4.840 4.840 4.606 0.234 RESID 153 (F): C 174.720 174.720 175.172 -0.452 RESID 153 (F): CA 58.098 58.098 58.346 -0.248 RESID 153 (F): CB 41.706 41.706 41.710 -0.004 RESID 153 (F): H 9.368 9.368 9.148 0.220 RESID 154 (D): N 118.371 118.371 120.531 -2.160 RESID 154 (D): HA 4.486 4.486 4.721 -0.235 RESID 154 (D): C 175.668 175.668 175.442 0.226 RESID 154 (D): CA 56.114 56.114 56.590 -0.476 RESID 154 (D): CB 42.576 42.576 42.590 -0.014 RESID 154 (D): H 8.196 8.196 9.046 -0.850 RESID 155 (D): N 117.144 117.144 116.375 0.769 RESID 155 (D): HA 4.909 4.909 4.892 0.017 RESID 155 (D): C 176.392 176.392 176.134 0.258 RESID 155 (D): CA 52.615 52.615 52.678 -0.063 RESID 155 (D): CB 44.471 44.471 44.439 0.032 RESID 155 (D): H 8.323 8.323 7.758 0.565 RESID 156 (H): N 121.508 121.508 120.036 1.472 RESID 156 (H): HA 4.336 4.336 4.561 -0.225 RESID 156 (H): C 176.855 176.855 176.499 0.356 RESID 156 (H): CA 58.593 58.593 57.191 1.402 RESID 156 (H): CB 29.703 29.703 29.782 -0.080 RESID 156 (H): H 8.492 8.492 8.493 -0.001 RESID 157 (D): N 122.539 122.539 120.525 2.014 RESID 157 (D): HA 4.254 4.254 4.286 -0.032 RESID 157 (D): C 178.233 178.233 178.152 0.081 RESID 157 (D): CA 57.047 57.047 57.968 -0.921 RESID 157 (D): CB 40.875 40.875 40.460 0.415 RESID 157 (D): H 8.345 8.345 8.465 -0.120 RESID 158 (S): N 113.623 113.623 114.908 -1.285 RESID 158 (S): HA 3.899 3.899 4.169 -0.270 RESID 158 (S): C 174.750 174.750 176.220 -1.470 RESID 158 (S): CA 61.914 61.914 61.068 0.846 RESID 158 (S): CB 63.088 63.088 62.474 0.614 RESID 158 (S): H 7.424 7.424 7.847 -0.423 RESID 159 (V): N 118.448 118.448 122.902 -4.454 RESID 159 (V): HA 2.913 2.913 3.273 -0.360 RESID 159 (V): C 177.269 177.269 177.174 0.095 RESID 159 (V): CA 66.512 66.512 66.174 0.338 RESID 159 (V): CB 31.395 31.395 31.551 -0.156 RESID 159 (V): H 6.484 6.484 6.909 -0.425 RESID 160 (D): N 119.064 119.064 119.139 -0.075 RESID 160 (D): HA 4.275 4.275 4.374 -0.099 RESID 160 (D): C 178.284 178.284 178.500 -0.216 RESID 160 (D): CA 57.798 57.798 57.411 0.387 RESID 160 (D): CB 40.288 40.288 40.719 -0.432 RESID 160 (D): H 7.663 7.663 8.475 -0.812 RESID 161 (K): N 116.568 116.568 118.954 -2.386 RESID 161 (K): HA 4.030 4.030 4.123 -0.093 RESID 161 (K): C 178.205 178.205 178.300 -0.095 RESID 161 (K): CA 58.796 58.796 59.197 -0.401 RESID 161 (K): CB 33.298 33.298 32.598 0.700 RESID 161 (K): H 7.465 7.465 7.512 -0.047 RESID 162 (I): N 119.457 119.457 118.012 1.445 RESID 162 (I): HA 3.241 3.241 3.660 -0.419 RESID 162 (I): C 179.129 179.129 177.950 1.179 RESID 162 (I): CA 65.201 65.201 64.414 0.787 RESID 162 (I): CB 39.170 39.170 38.176 0.994 RESID 162 (I): H 7.367 7.367 7.046 0.321 RESID 163 (V): N 109.705 109.705 116.368 -6.663 RESID 163 (V): HA 4.093 4.093 3.980 0.113 RESID 163 (V): C 176.685 176.685 176.716 -0.031 RESID 163 (V): CA 64.137 64.137 64.910 -0.773 RESID 163 (V): CB 30.720 30.720 31.548 -0.828 RESID 163 (V): H 7.814 7.814 7.843 -0.029 RESID 164 (I): N 118.885 118.885 118.509 0.376 RESID 164 (I): HA 3.968 3.968 3.877 0.091 RESID 164 (I): C 176.006 176.006 175.902 0.104 RESID 164 (I): CA 63.328 63.328 63.396 -0.068 RESID 164 (I): CB 38.136 38.136 38.291 -0.155 RESID 164 (I): H 6.979 6.979 7.382 -0.403 RESID 165 (Q): N 120.509 120.509 118.290 2.219 RESID 165 (Q): HA 4.472 4.472 4.449 0.023 RESID 165 (Q): C 174.808 174.808 174.790 0.018 RESID 165 (Q): CA 54.743 54.743 54.474 0.269 RESID 165 (Q): CB 30.183 30.183 28.711 1.472 RESID 165 (Q): H 7.490 7.490 7.751 -0.261 RESID 166 (K): N 122.953 122.953 123.532 -0.579 RESID 166 (K): HA 3.992 3.992 4.084 -0.092 RESID 166 (K): C 175.496 175.496 175.669 -0.173 RESID 166 (K): CA 59.718 59.718 58.987 0.731 RESID 166 (K): CB 33.115 33.115 33.009 0.106 RESID 166 (K): H 8.085 8.085 8.647 -0.562 RESID 167 (Y): N 114.210 114.210 114.764 -0.554 RESID 167 (Y): HA 5.457 5.457 5.325 0.132 RESID 167 (Y): C 175.593 175.593 175.693 -0.100 RESID 167 (Y): CA 56.417 56.417 56.948 -0.531 RESID 167 (Y): CB 40.057 40.057 40.867 -0.810 RESID 167 (Y): H 7.740 7.740 7.630 0.110 RESID 168 (H): N 122.617 122.617 122.557 0.060 RESID 168 (H): HA 4.526 4.526 5.094 -0.568 RESID 168 (H): C 174.213 174.213 173.947 0.266 RESID 168 (H): CA 55.233 55.233 55.193 0.040 RESID 168 (H): CB 34.906 34.906 34.525 0.381 RESID 168 (H): H 9.035 9.035 9.435 -0.400 RESID 169 (T): N 121.981 121.981 118.535 3.446 RESID 169 (T): HA 4.722 4.722 5.094 -0.372 RESID 169 (T): C 172.973 172.973 172.985 -0.012 RESID 169 (T): CA 61.620 61.620 61.529 0.091 RESID 169 (T): CB 68.692 68.692 69.792 -1.100 RESID 169 (T): H 8.784 8.784 8.842 -0.058 RESID 170 (V): N 125.540 125.540 125.981 -0.441 RESID 170 (V): HA 3.751 3.751 4.117 -0.366 RESID 170 (V): C 175.997 175.997 174.686 1.311 RESID 170 (V): CA 60.770 60.770 60.492 0.278 RESID 170 (V): CB 34.216 34.216 32.954 1.262 RESID 170 (V): H 8.268 8.268 8.852 -0.584 RESID 171 (N): N 126.811 126.811 127.645 -0.834 RESID 171 (N): HA 4.065 4.065 4.389 -0.324 RESID 171 (N): C 174.266 174.266 174.992 -0.726 RESID 171 (N): CA 53.184 53.184 53.646 -0.462 RESID 171 (N): CB 37.436 37.436 37.259 0.177 RESID 171 (N): H 9.437 9.437 9.162 0.275 RESID 172 (G): N 100.629 100.629 102.271 -1.642 RESID 172 (G): C 173.335 173.335 173.605 -0.270 RESID 172 (G): CA 45.154 45.154 45.022 0.132 RESID 172 (G): H 8.194 8.194 8.212 -0.018 RESID 173 (H): N 119.555 119.555 120.936 -1.381 RESID 173 (H): HA 4.860 4.860 4.686 0.174 RESID 173 (H): CA 53.723 53.723 55.366 -1.643 RESID 173 (H): CB 31.589 31.589 31.318 0.271 RESID 173 (H): H 7.657 7.657 7.661 -0.004 RESID 174 (N): N 122.936 122.936 124.572 -1.636 RESID 174 (N): HA 4.794 4.794 5.389 -0.595 RESID 174 (N): C 174.918 174.918 175.100 -0.182 RESID 174 (N): CA 53.748 53.748 52.594 1.154 RESID 174 (N): CB 38.185 38.185 39.122 -0.937 RESID 174 (N): H 8.828 8.828 8.786 0.042 RESID 175 (C): N 126.425 126.425 124.102 2.323 RESID 175 (C): HA 4.872 4.872 4.905 -0.033 RESID 175 (C): C 173.853 173.853 173.393 0.460 RESID 175 (C): CA 59.380 59.380 55.780 3.600 RESID 175 (C): CB 29.966 29.966 31.465 -1.499 RESID 175 (C): H 9.078 9.078 9.084 -0.006 RESID 176 (E): N 124.488 124.488 121.586 2.902 RESID 176 (E): HA 4.661 4.661 4.823 -0.162 RESID 176 (E): C 175.343 175.343 175.215 0.128 RESID 176 (E): CA 55.296 55.296 55.710 -0.414 RESID 176 (E): CB 31.550 31.550 31.079 0.471 RESID 176 (E): H 8.161 8.161 9.082 -0.921 RESID 177 (V): N 122.521 122.521 126.235 -3.714 RESID 177 (V): HA 5.628 5.628 5.514 0.114 RESID 177 (V): C 175.720 175.720 174.465 1.255 RESID 177 (V): CA 59.713 59.713 60.554 -0.841 RESID 177 (V): CB 34.523 34.523 34.725 -0.202 RESID 177 (V): H 8.684 8.684 8.953 -0.269 RESID 178 (R): N 119.915 119.915 123.675 -3.760 RESID 178 (R): HA 4.746 4.746 4.693 0.053 RESID 178 (R): C 175.689 175.689 174.450 1.239 RESID 178 (R): CA 54.212 54.212 54.111 0.101 RESID 178 (R): CB 34.184 34.184 33.034 1.150 RESID 178 (R): H 8.701 8.701 8.582 0.119 RESID 179 (K): N 121.001 121.001 121.043 -0.042 RESID 179 (K): HA 4.098 4.098 4.263 -0.165 RESID 179 (K): C 176.026 176.026 175.969 0.057 RESID 179 (K): CA 59.027 59.027 57.002 2.026 RESID 179 (K): CB 33.377 33.377 31.528 1.849 RESID 179 (K): H 8.990 8.990 8.554 0.436 RESID 180 (A): N 126.810 126.810 128.138 -1.328 RESID 180 (A): HA 4.565 4.565 4.785 -0.220 RESID 180 (A): C 175.318 175.318 175.959 -0.641 RESID 180 (A): CA 51.432 51.432 50.652 0.780 RESID 180 (A): CB 19.201 19.201 21.090 -1.889 RESID 180 (A): H 8.378 8.378 8.642 -0.264 RESID 181 (L): N 122.300 122.300 124.474 -2.174 RESID 181 (L): HA 4.401 4.401 4.345 0.056 RESID 181 (L): CA 54.737 54.737 54.201 0.536 RESID 181 (L): CB 43.199 43.199 42.025 1.174 RESID 181 (L): H 8.001 8.001 8.621 -0.620 RESID 182 (S): HA 4.406 4.406 4.282 0.124 RESID 182 (S): CA 58.100 58.100 58.246 -0.146 RESID 182 (S): CB 64.440 64.440 64.155 0.285 RESID 183 (K): HA 4.101 4.101 4.060 0.041 RESID 183 (K): C 177.343 177.343 178.770 -1.427 RESID 183 (K): CA 57.744 57.744 59.013 -1.269 RESID 183 (K): CB 32.586 32.586 31.893 0.693 RESID 184 (Q): N 120.056 120.056 119.018 1.038 RESID 184 (Q): HA 4.167 4.167 4.145 0.022 RESID 184 (Q): C 176.718 176.718 178.218 -1.500 RESID 184 (Q): CA 56.981 56.981 58.943 -1.962 RESID 184 (Q): CB 28.990 28.990 28.006 0.984 RESID 184 (Q): H 8.320 8.320 8.664 -0.344 RESID 185 (E): N 121.610 121.610 119.944 1.666 RESID 185 (E): HA 4.132 4.132 4.154 -0.022 RESID 185 (E): C 177.117 177.117 178.932 -1.815 RESID 185 (E): CA 57.234 57.234 58.827 -1.593 RESID 185 (E): CB 30.235 30.235 28.773 1.462 RESID 185 (E): H 8.143 8.143 8.464 -0.321 RESID 186 (M): N 120.092 120.092 118.564 1.528 RESID 186 (M): HA 4.289 4.289 4.159 0.130 RESID 186 (M): C 176.438 176.438 178.459 -2.021 RESID 186 (M): CA 56.069 56.069 58.956 -2.887 RESID 186 (M): CB 32.847 32.847 32.618 0.229 RESID 186 (M): H 8.195 8.195 8.441 -0.246 RESID 187 (A): N 124.104 124.104 120.071 4.033 RESID 187 (A): HA 4.297 4.297 4.239 0.058 RESID 187 (A): C 178.107 178.107 177.705 0.402 RESID 187 (A): CA 52.912 52.912 53.267 -0.355 RESID 187 (A): CB 19.060 19.060 19.306 -0.246 RESID 187 (A): H 8.060 8.060 7.890 0.170 RESID 188 (S): N 114.374 114.374 110.803 3.571 RESID 188 (S): HA 4.357 4.357 4.054 0.303 RESID 188 (S): C 174.757 174.757 173.739 1.018 RESID 188 (S): CA 58.598 58.598 59.058 -0.460 RESID 188 (S): CB 63.734 63.734 61.328 2.406 RESID 188 (S): H 8.173 8.173 7.863 0.310 RESID 189 (A): N 125.637 125.637 120.580 5.057 RESID 189 (A): HA 4.246 4.246 4.530 -0.284 RESID 189 (A): CA 53.015 53.015 51.876 1.139 RESID 189 (A): CB 19.069 19.069 21.345 -2.276 RESID 189 (A): H 8.207 8.207 7.465 0.742 N HA C CA CB H RESID 6 (S): -0.628 -0.544 ----- 1.640 -0.758 -0.225 RESID 7 (P): ----- -0.429 0.521 0.822 -0.665 ----- RESID 8 (K): 5.087 0.051 0.438 -0.297 1.426 -0.044 RESID 9 (E): 0.493 0.195 ----- -0.213 0.299 0.340 RESID 10 (P): ----- -0.055 -0.570 0.938 -0.364 ----- RESID 11 (E): 1.572 -0.162 -0.141 -0.274 1.065 -0.123 RESID 12 (Q): -0.406 -0.244 0.068 0.392 -0.186 0.124 RESID 13 (L): -1.991 -0.101 -0.226 -0.299 -0.206 -0.426 RESID 14 (R): 2.564 -0.080 -2.850 0.117 -1.485 -0.019 RESID 15 (K): -2.330 -0.033 ----- -0.049 0.482 -1.307 RESID 16 (L): 2.278 -0.094 0.588 0.272 -0.543 0.654 RESID 17 (F): -0.849 -0.694 0.390 1.103 -0.834 -0.290 RESID 18 (I): -0.724 -0.234 -0.972 1.149 -0.156 -0.101 RESID 19 (G): 0.432 ----- 0.592 0.434 ----- -0.642 RESID 20 (G): -3.496 ----- 1.192 1.419 ----- 0.403 RESID 21 (L): -4.189 -0.239 2.615 -0.169 0.069 -0.646 RESID 22 (S): 0.484 -0.477 1.621 0.591 -1.546 1.085 RESID 23 (F): 6.161 -0.340 -0.034 1.159 -2.160 -0.085 RESID 24 (E): 0.916 -0.222 2.097 1.158 -0.399 -0.040 RESID 25 (T): 0.522 -0.308 -0.287 0.176 -0.788 -0.050 RESID 26 (T): 1.072 -0.099 -0.685 -0.078 1.248 0.493 RESID 27 (D): -0.165 -0.452 0.817 1.255 -0.654 -0.005 RESID 28 (E): -3.324 -0.135 0.291 1.038 -0.068 -0.384 RESID 29 (S): 4.395 0.049 1.445 0.755 ----- 0.762 RESID 30 (L): 2.196 -0.116 0.336 0.291 0.769 0.790 RESID 31 (R): 2.036 0.005 -0.585 -0.602 0.613 -0.438 RESID 32 (S): 0.028 -0.084 0.536 -0.011 -0.140 0.128 RESID 33 (H): -3.722 -0.088 -0.603 0.552 0.347 -0.338 RESID 34 (F): -5.979 -0.250 0.770 2.362 -0.661 -0.312 RESID 35 (E): 3.940 0.639 -1.208 -0.902 -0.631 0.573 RESID 36 (Q): -0.468 -0.271 -1.080 0.452 -0.512 -0.494 RESID 37 (W): -2.744 -0.373 -2.937 3.007 -2.264 -0.851 RESID 38 (G): 0.354 ----- -0.906 0.260 ----- -0.446 RESID 39 (T): -2.104 0.011 -0.372 -1.367 0.749 0.275 RESID 40 (L): -0.632 0.554 0.342 -1.697 -0.796 0.190 RESID 41 (T): 4.845 -0.272 0.494 0.525 -2.852 -0.038 RESID 42 (D): -2.016 -0.283 1.075 0.207 0.221 -0.306 RESID 43 (C): 1.705 -0.334 -0.442 1.489 -3.805 -0.232 RESID 44 (V): 0.421 0.015 0.029 -0.380 1.262 -0.141 RESID 45 (V): -3.013 -0.274 1.863 0.365 0.367 -0.181 RESID 46 (M): -2.054 0.141 0.564 0.534 0.570 0.368 RESID 47 (R): -2.908 0.150 ----- -0.408 1.940 0.397 RESID 48 (D): 2.426 -0.160 -0.193 -0.342 0.923 0.087 RESID 49 (P): ----- 0.033 0.498 -0.165 0.400 ----- RESID 50 (N): -0.241 0.024 0.127 0.199 -0.127 0.143 RESID 51 (T): -3.996 -0.236 1.833 -0.357 0.553 0.502 RESID 52 (K): -2.092 -0.037 0.413 0.928 -0.441 -0.127 RESID 53 (R): 3.391 -0.191 0.919 3.312 -1.056 0.301 RESID 54 (S): 0.289 -0.118 0.606 -0.728 0.709 1.014 RESID 55 (R): -2.120 0.075 1.149 -0.025 1.264 0.312 RESID 56 (G): 0.966 ----- -1.918 0.324 ----- 0.841 RESID 57 (F): -2.767 -0.269 -0.412 -0.376 0.628 -0.101 RESID 58 (G): 0.264 ----- -1.255 0.854 ----- 0.197 RESID 59 (F): -0.283 0.057 0.722 0.250 0.186 0.516 RESID 60 (V): -1.140 -0.168 -2.035 -0.973 0.984 -0.282 RESID 61 (T): -2.954 0.227 -0.035 -0.752 0.911 -0.667 RESID 62 (Y): -1.498 0.718 -0.390 -0.727 2.199 -0.778 RESID 63 (A): -0.331 -0.344 0.701 1.174 -0.852 -0.132 RESID 64 (T): -6.290 0.301 0.323 -1.080 1.167 0.350 RESID 65 (V): -1.911 -0.111 0.518 0.453 -0.475 -0.042 RESID 66 (E): 0.984 0.176 1.591 -0.194 0.257 -0.147 RESID 67 (E): 2.395 -0.177 -1.401 -0.239 0.586 -1.099 RESID 68 (V): -0.970 0.085 0.772 0.224 -0.130 -0.217 RESID 69 (D): -0.873 -0.129 0.509 -0.244 -0.974 -0.091 RESID 70 (A): 1.890 0.027 1.290 -0.000 -0.220 -0.307 RESID 71 (A): 2.174 -0.859 2.421 0.799 -0.524 0.943 RESID 72 (M): 0.310 0.232 0.548 -2.032 -1.664 0.325 RESID 73 (N): 1.889 0.014 -1.213 -0.817 -0.210 -0.385 RESID 74 (A): 1.221 -0.002 -1.623 0.016 0.100 -0.381 RESID 75 (R): -3.575 -0.499 ----- -0.688 -0.031 -0.459 RESID 76 (P): ----- -0.071 -0.057 -0.964 1.929 ----- RESID 77 (H): 5.479 -0.321 -0.478 0.782 -1.271 1.139 RESID 78 (K): 2.045 -0.191 0.125 -0.662 -1.057 -0.191 RESID 79 (V): -0.658 0.228 0.619 0.230 0.179 0.398 RESID 80 (D): 2.814 -0.017 0.033 0.908 -0.678 0.356 RESID 81 (G): -1.359 ----- -0.142 -0.053 ----- 0.008 RESID 82 (R): 0.621 -0.007 -0.206 -1.281 -0.817 0.052 RESID 83 (V): -1.818 0.214 1.199 -0.193 -0.788 0.002 RESID 84 (V): -1.885 -0.322 0.462 0.233 -2.315 -0.152 RESID 85 (E): -2.207 0.114 ----- 0.579 -0.656 -0.336 RESID 86 (P): ----- 0.449 -0.102 -1.346 0.057 ----- RESID 87 (K): 0.905 -0.369 -0.590 1.089 -0.136 0.569 RESID 88 (R): 2.659 -0.064 0.407 0.879 -0.571 0.101 RESID 89 (A): -2.737 -0.499 1.469 2.649 0.007 0.315 RESID 90 (V): -8.725 0.248 -1.039 -1.206 0.773 0.042 RESID 91 (S): -1.191 0.170 ----- -0.882 -0.229 -0.337 RESID 92 (R): ----- 0.157 -1.495 -1.600 1.134 -0.456 RESID 93 (E): 3.037 0.057 -1.617 -1.846 0.676 0.048 RESID 94 (D): 1.871 -0.031 -1.687 -1.661 0.129 0.210 RESID 95 (S): 0.221 0.278 -0.662 -0.882 1.605 -0.259 RESID 96 (Q): 1.654 0.116 -0.298 -0.694 0.134 0.906 RESID 97 (R): 1.753 0.005 ----- 1.292 1.188 0.550 RESID 98 (P): ----- 0.070 0.303 0.036 0.833 ----- RESID 99 (G): -3.417 ----- 0.307 0.591 ----- -0.103 RESID 100 (A): 1.761 0.299 ----- -0.841 -0.288 0.717 RESID 101 (H): ----- 0.096 0.510 1.517 1.407 ----- RESID 102 (L): 3.650 -0.192 -0.154 0.397 -0.789 0.299 RESID 103 (T): -2.275 0.090 0.154 -1.985 1.761 -0.500 RESID 104 (V): -3.852 0.093 -0.097 0.022 1.478 0.267 RESID 105 (K): -4.924 -0.092 -2.139 0.768 0.502 -0.144 RESID 106 (K): 2.501 -0.012 -0.359 -0.219 0.759 -0.639 RESID 107 (I): -1.991 -0.161 0.328 0.084 -0.778 0.264 RESID 108 (F): -0.727 0.023 0.034 0.673 0.203 0.229 RESID 109 (V): -0.053 -0.245 -0.073 0.170 0.504 -0.019 RESID 110 (G): 0.637 ----- 1.015 0.526 ----- 0.668 RESID 111 (G): -2.053 ----- ----- 1.287 ----- 0.090 RESID 116 (T): ----- -0.138 -0.550 1.585 ----- ----- RESID 117 (E): 5.578 0.232 0.968 -1.136 2.245 3.453 RESID 118 (E): -1.060 -0.275 1.412 1.448 -0.587 0.346 RESID 119 (H): -2.927 -0.062 -1.365 -1.621 -0.973 -0.552 RESID 120 (H): 0.969 0.058 2.361 1.112 2.275 -1.699 RESID 121 (L): 1.626 -0.135 -0.388 0.227 1.542 -0.530 RESID 122 (R): 0.426 -0.290 -1.096 0.681 0.507 -0.187 RESID 123 (D): -1.383 -0.159 -0.250 -0.312 -0.278 0.314 RESID 124 (Y): -5.164 0.138 -0.116 0.417 1.161 -0.266 RESID 125 (F): -3.790 0.215 -0.227 2.518 0.314 -0.040 RESID 126 (E): 1.335 0.414 0.564 0.222 -0.801 0.678 RESID 127 (Q): 0.234 0.051 -1.053 -0.215 0.260 -0.550 RESID 128 (Y): 0.302 -0.069 0.216 0.090 -0.270 0.086 RESID 129 (G): 4.674 ----- -1.632 -0.466 ----- -0.125 RESID 130 (K): -3.182 -0.168 1.711 0.724 -0.320 -0.478 RESID 131 (I): 1.553 -0.224 -0.102 1.285 0.759 0.423 RESID 132 (E): 1.061 -0.006 0.338 -0.350 0.535 0.403 RESID 133 (V): -1.270 0.101 -0.858 0.088 0.013 -0.174 RESID 134 (I): 2.584 0.063 -1.097 0.580 0.448 -0.103 RESID 135 (E): -0.725 -0.008 -0.034 -0.833 2.680 0.099 RESID 136 (I): 0.553 -0.481 0.724 1.562 -0.321 0.417 RESID 137 (M): -2.679 -0.165 1.325 1.915 -1.030 -0.914 RESID 138 (T): 1.071 -0.120 0.503 0.253 0.021 -0.071 RESID 139 (D): 2.990 -0.211 ----- 1.054 -0.929 -0.036 RESID 140 (R): ----- -0.293 0.785 ----- 0.453 ----- RESID 141 (G): -0.631 ----- -0.711 0.420 ----- 0.492 RESID 142 (S): -1.578 -0.068 1.338 0.327 0.886 -0.727 RESID 143 (G): 3.941 ----- -0.230 0.063 ----- 0.642 RESID 144 (K): 1.287 -0.421 1.162 2.434 -0.682 -0.066 RESID 145 (K): 3.904 -0.301 0.405 1.287 0.301 0.684 RESID 146 (R): -3.476 0.209 ----- 0.780 0.916 -0.435 RESID 147 (G): 5.895 ----- 0.490 0.588 ----- -0.114 RESID 148 (F): -0.169 -0.277 -0.410 0.421 0.884 0.361 RESID 149 (A): 1.121 0.074 -0.489 -0.679 2.414 -0.021 RESID 150 (F): -1.867 0.294 1.628 -0.635 -0.883 -0.445 RESID 151 (V): 0.885 -0.075 -1.104 0.393 -0.665 -0.252 RESID 152 (T): -0.417 0.232 0.472 -0.347 0.462 -0.024 RESID 153 (F): 1.226 0.234 -0.452 -0.248 -0.004 0.220 RESID 154 (D): -2.160 -0.235 0.226 -0.476 -0.014 -0.850 RESID 155 (D): 0.769 0.017 0.258 -0.063 0.032 0.565 RESID 156 (H): 1.472 -0.225 0.356 1.402 -0.080 -0.001 RESID 157 (D): 2.014 -0.032 0.081 -0.921 0.415 -0.120 RESID 158 (S): -1.285 -0.270 -1.470 0.846 0.614 -0.423 RESID 159 (V): -4.454 -0.360 0.095 0.338 -0.156 -0.425 RESID 160 (D): -0.075 -0.099 -0.216 0.387 -0.432 -0.812 RESID 161 (K): -2.386 -0.093 -0.095 -0.401 0.700 -0.047 RESID 162 (I): 1.445 -0.419 1.179 0.787 0.994 0.321 RESID 163 (V): -6.663 0.113 -0.031 -0.773 -0.828 -0.029 RESID 164 (I): 0.376 0.091 0.104 -0.068 -0.155 -0.403 RESID 165 (Q): 2.219 0.023 0.018 0.269 1.472 -0.261 RESID 166 (K): -0.579 -0.092 -0.173 0.731 0.106 -0.562 RESID 167 (Y): -0.554 0.132 -0.100 -0.531 -0.810 0.110 RESID 168 (H): 0.060 -0.568 0.266 0.040 0.381 -0.400 RESID 169 (T): 3.446 -0.372 -0.012 0.091 -1.100 -0.058 RESID 170 (V): -0.441 -0.366 1.311 0.278 1.262 -0.584 RESID 171 (N): -0.834 -0.324 -0.726 -0.462 0.177 0.275 RESID 172 (G): -1.642 ----- -0.270 0.132 ----- -0.018 RESID 173 (H): -1.381 0.174 ----- -1.643 0.271 -0.004 RESID 174 (N): -1.636 -0.595 -0.182 1.154 -0.937 0.042 RESID 175 (C): 2.323 -0.033 0.460 3.600 -1.499 -0.006 RESID 176 (E): 2.902 -0.162 0.128 -0.414 0.471 -0.921 RESID 177 (V): -3.714 0.114 1.255 -0.841 -0.202 -0.269 RESID 178 (R): -3.760 0.053 1.239 0.101 1.150 0.119 RESID 179 (K): -0.042 -0.165 0.057 2.026 1.849 0.436 RESID 180 (A): -1.328 -0.220 -0.641 0.780 -1.889 -0.264 RESID 181 (L): -2.174 0.056 ----- 0.536 1.174 -0.620 RESID 182 (S): ----- 0.124 ----- -0.146 0.285 ----- RESID 183 (K): ----- 0.041 -1.427 -1.269 0.693 ----- RESID 184 (Q): 1.038 0.022 -1.500 -1.962 0.984 -0.344 RESID 185 (E): 1.666 -0.022 -1.815 -1.593 1.462 -0.321 RESID 186 (M): 1.528 0.130 -2.021 -2.887 0.229 -0.246 RESID 187 (A): 4.033 0.058 0.402 -0.355 -0.246 0.170 RESID 188 (S): 3.571 0.303 1.018 -0.460 2.406 0.310 RESID 189 (A): 5.057 -0.284 ----- 1.139 -2.276 0.742 DATA CS_STAT_INFO N RMS: 2.613 ppm Count: 169 Average Difference: 0.081 +/- 2.619 ppm DATA CS_STAT_INFO HA RMS: 0.272 ppm Count: 195 Average Difference: 0.052 +/- 0.268 ppm DATA CS_STAT_INFO C RMS: 0.989 ppm Count: 165 Average Difference: -0.048 +/- 0.990 ppm DATA CS_STAT_INFO CA RMS: 1.029 ppm Count: 180 Average Difference: -0.166 +/- 1.018 ppm DATA CS_STAT_INFO CB RMS: 1.041 ppm Count: 165 Average Difference: -0.092 +/- 1.040 ppm DATA CS_STAT_INFO HN RMS: 0.531 ppm Count: 170 Average Difference: 0.004 +/- 0.532 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 5 (E): N 122.509 122.509 126.161 -3.652 RESID 5 (E): HA 4.345 4.345 4.403 -0.058 RESID 5 (E): C 176.240 176.240 175.612 0.628 RESID 5 (E): CA 56.190 56.190 55.083 1.107 RESID 5 (E): CB 30.611 30.611 28.310 2.301 RESID 5 (E): H 8.321 8.321 7.863 0.458 RESID 6 (S): N 118.728 118.728 120.048 -1.320 RESID 6 (S): HA 4.342 4.342 4.594 -0.252 RESID 6 (S): CA 56.305 56.305 56.673 -0.368 RESID 6 (S): CB 63.241 63.241 63.433 -0.192 RESID 6 (S): H 8.349 8.349 7.731 0.618 RESID 7 (P): HA 4.427 4.427 4.606 -0.179 RESID 7 (P): C 177.027 177.027 176.418 0.609 RESID 7 (P): CA 63.271 63.271 62.337 0.934 RESID 7 (P): CB 32.111 32.111 32.602 -0.491 RESID 8 (K): N 121.819 121.819 117.155 4.664 RESID 8 (K): HA 4.290 4.290 4.181 0.109 RESID 8 (K): C 177.015 177.015 176.475 0.540 RESID 8 (K): CA 56.455 56.455 57.323 -0.868 RESID 8 (K): CB 33.341 33.341 32.287 1.054 RESID 8 (K): H 8.445 8.445 8.392 0.053 RESID 9 (E): N 121.243 121.243 122.236 -0.993 RESID 9 (E): HA 4.606 4.606 4.466 0.140 RESID 9 (E): CA 54.480 54.480 54.277 0.203 RESID 9 (E): CB 29.572 29.572 29.153 0.419 RESID 9 (E): H 8.313 8.313 8.136 0.177 RESID 10 (P): HA 4.335 4.335 4.442 -0.107 RESID 10 (P): C 177.491 177.491 177.811 -0.320 RESID 10 (P): CA 63.587 63.587 62.482 1.105 RESID 10 (P): CB 32.374 32.374 32.788 -0.414 RESID 11 (E): N 123.071 123.071 120.705 2.366 RESID 11 (E): HA 3.686 3.686 3.891 -0.205 RESID 11 (E): C 177.984 177.984 178.038 -0.054 RESID 11 (E): CA 59.651 59.651 59.606 0.045 RESID 11 (E): CB 29.819 29.819 28.921 0.898 RESID 11 (E): H 8.692 8.692 8.794 -0.102 RESID 12 (Q): N 116.079 116.079 115.461 0.618 RESID 12 (Q): HA 3.979 3.979 4.179 -0.200 RESID 12 (Q): C 177.579 177.579 176.838 0.741 RESID 12 (Q): CA 58.526 58.526 58.116 0.410 RESID 12 (Q): CB 28.112 28.112 28.290 -0.177 RESID 12 (Q): H 8.647 8.647 8.337 0.310 RESID 13 (L): N 116.530 116.530 118.084 -1.554 RESID 13 (L): HA 4.264 4.264 4.383 -0.119 RESID 13 (L): C 177.080 177.080 176.667 0.413 RESID 13 (L): CA 55.945 55.945 55.818 0.127 RESID 13 (L): CB 42.317 42.317 42.611 -0.294 RESID 13 (L): H 7.471 7.471 7.708 -0.237 RESID 14 (R): N 116.981 116.981 113.420 3.561 RESID 14 (R): HA 4.417 4.417 4.501 -0.084 RESID 14 (R): C 172.996 172.996 175.934 -2.938 RESID 14 (R): CA 56.067 56.067 55.776 0.291 RESID 14 (R): CB 29.944 29.944 31.332 -1.389 RESID 14 (R): H 7.576 7.576 7.641 -0.065 RESID 15 (K): N 119.990 119.990 122.206 -2.216 RESID 15 (K): HA 5.198 5.198 5.094 0.104 RESID 15 (K): CA 55.301 55.301 55.441 -0.140 RESID 15 (K): CB 35.888 35.888 35.264 0.624 RESID 15 (K): H 6.946 6.946 7.897 -0.951 RESID 16 (L): N 126.081 126.081 124.086 1.995 RESID 16 (L): HA 5.016 5.016 5.149 -0.133 RESID 16 (L): C 176.309 176.309 175.518 0.791 RESID 16 (L): CA 53.334 53.334 53.190 0.144 RESID 16 (L): CB 45.062 45.062 45.827 -0.765 RESID 16 (L): H 9.605 9.605 9.084 0.521 RESID 17 (F): N 123.569 123.569 124.377 -0.808 RESID 17 (F): HA 4.585 4.585 5.162 -0.577 RESID 17 (F): C 174.362 174.362 173.860 0.502 RESID 17 (F): CA 57.153 57.153 56.028 1.125 RESID 17 (F): CB 40.603 40.603 41.440 -0.837 RESID 17 (F): H 9.023 9.023 9.281 -0.258 RESID 18 (I): N 126.932 126.932 127.729 -0.797 RESID 18 (I): HA 4.029 4.029 4.310 -0.281 RESID 18 (I): C 173.832 173.832 174.794 -0.962 RESID 18 (I): CA 59.156 59.156 57.854 1.302 RESID 18 (I): CB 36.909 36.909 37.023 -0.113 RESID 18 (I): H 8.486 8.486 8.520 -0.034 RESID 19 (G): N 112.953 112.953 112.514 0.439 RESID 19 (G): C 174.426 174.426 173.764 0.662 RESID 19 (G): CA 43.611 43.611 43.109 0.502 RESID 19 (G): H 7.948 7.948 8.676 -0.728 RESID 20 (G): N 107.584 107.584 110.914 -3.330 RESID 20 (G): C 175.563 175.563 174.244 1.319 RESID 20 (G): CA 46.530 46.530 45.057 1.473 RESID 20 (G): H 8.542 8.542 8.083 0.459 RESID 21 (L): N 115.232 115.232 119.617 -4.385 RESID 21 (L): HA 4.025 4.025 4.264 -0.239 RESID 21 (L): C 179.121 179.121 176.439 2.682 RESID 21 (L): CA 54.192 54.192 53.966 0.226 RESID 21 (L): CB 42.892 42.892 42.803 0.089 RESID 21 (L): H 7.472 7.472 7.936 -0.464 RESID 22 (S): N 114.737 114.737 113.994 0.743 RESID 22 (S): HA 4.125 4.125 4.368 -0.243 RESID 22 (S): C 177.842 177.842 175.591 2.251 RESID 22 (S): CA 57.635 57.635 56.073 1.562 RESID 22 (S): CB 63.106 63.106 64.673 -1.567 RESID 22 (S): H 9.136 9.136 7.786 1.350 RESID 23 (F): N 128.194 128.194 119.064 9.130 RESID 23 (F): HA 4.307 4.307 4.481 -0.174 RESID 23 (F): C 175.626 175.626 176.747 -1.121 RESID 23 (F): CA 60.205 60.205 59.865 0.340 RESID 23 (F): CB 37.570 37.570 38.870 -1.300 RESID 23 (F): H 9.034 9.034 8.811 0.223 RESID 24 (E): N 116.093 116.093 117.414 -1.321 RESID 24 (E): HA 4.255 4.255 4.446 -0.191 RESID 24 (E): C 177.429 177.429 176.966 0.463 RESID 24 (E): CA 56.522 56.522 55.909 0.613 RESID 24 (E): CB 29.980 29.980 29.968 0.012 RESID 24 (E): H 8.295 8.295 7.730 0.565 RESID 25 (T): N 118.836 118.836 118.718 0.118 RESID 25 (T): HA 4.091 4.091 4.665 -0.574 RESID 25 (T): C 174.238 174.238 174.223 0.015 RESID 25 (T): CA 64.862 64.862 63.459 1.403 RESID 25 (T): CB 68.584 68.584 69.505 -0.921 RESID 25 (T): H 7.280 7.280 7.329 -0.049 RESID 26 (T): N 119.434 119.434 116.805 2.629 RESID 26 (T): HA 4.484 4.484 4.545 -0.061 RESID 26 (T): C 174.563 174.563 174.865 -0.302 RESID 26 (T): CA 59.361 59.361 59.419 -0.058 RESID 26 (T): CB 72.727 72.727 71.397 1.330 RESID 26 (T): H 8.447 8.447 8.343 0.104 RESID 27 (D): N 120.342 120.342 122.299 -1.957 RESID 27 (D): HA 3.920 3.920 4.276 -0.356 RESID 27 (D): C 178.347 178.347 177.595 0.752 RESID 27 (D): CA 58.148 58.148 57.294 0.854 RESID 27 (D): CB 39.954 39.954 40.596 -0.643 RESID 27 (D): H 8.794 8.794 8.924 -0.130 RESID 28 (E): N 116.494 116.494 118.902 -2.408 RESID 28 (E): HA 3.993 3.993 4.178 -0.185 RESID 28 (E): C 178.987 178.987 178.910 0.077 RESID 28 (E): CA 60.281 60.281 59.065 1.216 RESID 28 (E): CB 29.193 29.193 29.403 -0.210 RESID 28 (E): H 8.444 8.444 8.777 -0.333 RESID 29 (S): N 120.532 120.532 116.747 3.785 RESID 29 (S): HA 4.333 4.333 4.401 -0.068 RESID 29 (S): C 178.125 178.125 176.746 1.379 RESID 29 (S): CA 61.720 61.720 60.999 0.721 RESID 29 (S): H 8.384 8.384 7.614 0.770 RESID 30 (L): N 126.754 126.754 124.143 2.611 RESID 30 (L): HA 4.080 4.080 4.205 -0.125 RESID 30 (L): C 178.341 178.341 177.664 0.677 RESID 30 (L): CA 58.073 58.073 57.640 0.433 RESID 30 (L): CB 42.524 42.524 41.774 0.750 RESID 30 (L): H 8.487 8.487 8.512 -0.025 RESID 31 (R): N 121.192 121.192 119.264 1.928 RESID 31 (R): HA 3.863 3.863 3.828 0.035 RESID 31 (R): C 177.765 177.765 178.315 -0.550 RESID 31 (R): CA 59.706 59.706 60.224 -0.518 RESID 31 (R): CB 30.648 30.648 29.958 0.690 RESID 31 (R): H 7.980 7.980 8.054 -0.074 RESID 32 (S): N 112.868 112.868 113.163 -0.295 RESID 32 (S): HA 4.104 4.104 4.201 -0.097 RESID 32 (S): C 176.416 176.416 176.383 0.033 RESID 32 (S): CA 61.437 61.437 61.475 -0.038 RESID 32 (S): CB 62.933 62.933 62.956 -0.023 RESID 32 (S): H 8.295 8.295 8.269 0.026 RESID 33 (H): N 115.910 115.910 119.848 -3.938 RESID 33 (H): HA 4.346 4.346 4.450 -0.104 RESID 33 (H): C 177.510 177.510 178.210 -0.700 RESID 33 (H): CA 60.373 60.373 59.574 0.799 RESID 33 (H): CB 30.776 30.776 30.501 0.275 RESID 33 (H): H 7.406 7.406 7.592 -0.186 RESID 34 (F): N 113.562 113.562 119.579 -6.017 RESID 34 (F): HA 4.526 4.526 4.731 -0.205 RESID 34 (F): C 179.061 179.061 178.233 0.828 RESID 34 (F): CA 64.104 64.104 61.937 2.167 RESID 34 (F): CB 38.379 38.379 39.022 -0.643 RESID 34 (F): H 8.227 8.227 8.697 -0.470 RESID 35 (E): N 124.490 124.490 120.601 3.889 RESID 35 (E): HA 4.962 4.962 4.394 0.568 RESID 35 (E): C 176.476 176.476 177.780 -1.304 RESID 35 (E): CA 57.950 57.950 58.674 -0.724 RESID 35 (E): CB 28.690 28.690 29.323 -0.632 RESID 35 (E): H 9.219 9.219 8.640 0.579 RESID 36 (Q): N 116.596 116.596 117.236 -0.640 RESID 36 (Q): HA 3.706 3.706 3.945 -0.239 RESID 36 (Q): C 176.486 176.486 177.312 -0.826 RESID 36 (Q): CA 58.206 58.206 57.701 0.505 RESID 36 (Q): CB 27.731 27.731 28.212 -0.481 RESID 36 (Q): H 7.011 7.011 7.571 -0.560 RESID 37 (W): N 114.690 114.690 117.052 -2.362 RESID 37 (W): HA 4.481 4.481 4.844 -0.363 RESID 37 (W): C 173.662 173.662 176.498 -2.836 RESID 37 (W): CA 61.557 61.557 58.408 3.149 RESID 37 (W): CB 29.074 29.074 31.278 -2.204 RESID 37 (W): H 7.017 7.017 7.789 -0.772 RESID 38 (G): N 105.060 105.060 104.583 0.477 RESID 38 (G): C 171.596 171.596 172.238 -0.642 RESID 38 (G): CA 45.545 45.545 45.320 0.225 RESID 38 (G): H 7.294 7.294 7.631 -0.337 RESID 39 (T): N 117.179 117.179 119.451 -2.272 RESID 39 (T): HA 4.231 4.231 4.228 0.003 RESID 39 (T): C 173.760 173.760 174.115 -0.355 RESID 39 (T): CA 62.904 62.904 63.972 -1.069 RESID 39 (T): CB 69.813 69.813 69.118 0.695 RESID 39 (T): H 8.770 8.770 8.510 0.260 RESID 40 (L): N 126.702 126.702 128.498 -1.796 RESID 40 (L): HA 4.943 4.943 4.549 0.394 RESID 40 (L): C 178.358 178.358 177.562 0.796 RESID 40 (L): CA 52.969 52.969 54.828 -1.859 RESID 40 (L): CB 41.893 41.893 42.614 -0.721 RESID 40 (L): H 8.831 8.831 8.687 0.144 RESID 41 (T): N 117.175 117.175 115.677 1.498 RESID 41 (T): HA 4.197 4.197 4.511 -0.314 RESID 41 (T): C 175.050 175.050 174.258 0.792 RESID 41 (T): CA 62.668 62.668 61.849 0.819 RESID 41 (T): CB 67.618 67.618 70.549 -2.931 RESID 41 (T): H 8.926 8.926 8.986 -0.060 RESID 42 (D): N 118.764 118.764 120.645 -1.881 RESID 42 (D): HA 4.620 4.620 4.817 -0.197 RESID 42 (D): C 174.637 174.637 173.380 1.257 RESID 42 (D): CA 54.235 54.235 54.452 -0.217 RESID 42 (D): CB 44.253 44.253 43.628 0.625 RESID 42 (D): H 7.513 7.513 7.716 -0.203 RESID 43 (C): N 123.632 123.632 122.892 0.740 RESID 43 (C): HA 4.842 4.842 5.182 -0.340 RESID 43 (C): C 171.885 171.885 172.204 -0.319 RESID 43 (C): CA 59.376 59.376 57.945 1.431 RESID 43 (C): CB 26.377 26.377 30.344 -3.967 RESID 43 (C): H 8.436 8.436 8.703 -0.267 RESID 44 (V): N 126.787 126.787 126.827 -0.040 RESID 44 (V): HA 4.576 4.576 4.524 0.052 RESID 44 (V): C 173.371 173.371 173.606 -0.235 RESID 44 (V): CA 60.151 60.151 60.415 -0.264 RESID 44 (V): CB 36.424 36.424 35.328 1.097 RESID 44 (V): H 8.737 8.737 8.699 0.038 RESID 45 (V): N 125.522 125.522 128.850 -3.328 RESID 45 (V): HA 3.711 3.711 3.981 -0.270 RESID 45 (V): C 176.674 176.674 175.231 1.443 RESID 45 (V): CA 62.509 62.509 62.261 0.248 RESID 45 (V): CB 33.175 33.175 32.409 0.766 RESID 45 (V): H 8.269 8.269 8.485 -0.216 RESID 46 (M): N 126.833 126.833 127.823 -0.990 RESID 46 (M): HA 4.441 4.441 4.347 0.094 RESID 46 (M): C 175.413 175.413 174.878 0.535 RESID 46 (M): CA 54.852 54.852 54.582 0.270 RESID 46 (M): CB 30.454 30.454 29.684 0.770 RESID 46 (M): H 8.445 8.445 8.123 0.322 RESID 47 (R): N 120.697 120.697 123.257 -2.560 RESID 47 (R): HA 4.838 4.838 4.627 0.211 RESID 47 (R): CA 54.308 54.308 54.631 -0.323 RESID 47 (R): CB 34.048 34.048 32.311 1.737 RESID 47 (R): H 8.308 8.308 7.958 0.350 RESID 48 (D): N 125.146 125.146 122.510 2.636 RESID 48 (D): HA 4.686 4.686 4.831 -0.145 RESID 48 (D): C 176.046 176.046 176.067 -0.021 RESID 48 (D): CA 52.106 52.106 51.982 0.124 RESID 48 (D): CB 42.878 42.878 41.809 1.069 RESID 48 (D): H 8.577 8.577 8.633 -0.056 RESID 49 (P): HA 4.310 4.310 4.412 -0.102 RESID 49 (P): C 177.166 177.166 176.340 0.826 RESID 49 (P): CA 64.584 64.584 64.275 0.309 RESID 49 (P): CB 32.136 32.136 31.762 0.374 RESID 50 (N): N 115.474 115.474 115.460 0.014 RESID 50 (N): HA 4.723 4.723 4.689 0.034 RESID 50 (N): C 176.642 176.642 175.934 0.708 RESID 50 (N): CA 55.444 55.444 54.772 0.672 RESID 50 (N): CB 39.455 39.455 38.872 0.583 RESID 50 (N): H 8.560 8.560 8.556 0.004 RESID 51 (T): N 108.788 108.788 112.746 -3.958 RESID 51 (T): HA 4.264 4.264 4.504 -0.240 RESID 51 (T): C 176.018 176.018 173.690 2.328 RESID 51 (T): CA 62.063 62.063 62.401 -0.338 RESID 51 (T): CB 70.768 70.768 70.319 0.449 RESID 51 (T): H 8.277 8.277 8.768 -0.491 RESID 52 (K): N 114.615 114.615 117.059 -2.444 RESID 52 (K): HA 3.917 3.917 4.081 -0.164 RESID 52 (K): C 175.376 175.376 174.949 0.427 RESID 52 (K): CA 57.902 57.902 56.976 0.926 RESID 52 (K): CB 29.293 29.293 29.690 -0.397 RESID 52 (K): H 8.091 8.091 8.093 -0.002 RESID 53 (R): N 120.395 120.395 116.825 3.570 RESID 53 (R): HA 4.169 4.169 4.713 -0.544 RESID 53 (R): C 176.619 176.619 176.047 0.572 RESID 53 (R): CA 56.233 56.233 53.270 2.963 RESID 53 (R): CB 31.045 31.045 32.682 -1.637 RESID 53 (R): H 7.847 7.847 7.564 0.283 RESID 54 (S): N 116.987 116.987 116.083 0.904 RESID 54 (S): HA 4.186 4.186 4.356 -0.170 RESID 54 (S): C 175.755 175.755 175.480 0.275 RESID 54 (S): CA 58.559 58.559 58.276 0.283 RESID 54 (S): CB 63.922 63.922 63.679 0.243 RESID 54 (S): H 8.810 8.810 8.321 0.489 RESID 55 (R): N 123.427 123.427 127.586 -4.159 RESID 55 (R): HA 4.403 4.403 4.319 0.084 RESID 55 (R): C 177.962 177.962 176.766 1.196 RESID 55 (R): CA 56.096 56.096 55.924 0.172 RESID 55 (R): CB 31.294 31.294 30.094 1.200 RESID 55 (R): H 8.976 8.976 8.541 0.435 RESID 56 (G): N 107.308 107.308 106.718 0.590 RESID 56 (G): C 171.856 171.856 173.452 -1.596 RESID 56 (G): CA 45.669 45.669 45.112 0.557 RESID 56 (G): H 9.375 9.375 7.886 1.489 RESID 57 (F): N 112.537 112.537 114.640 -2.103 RESID 57 (F): HA 5.201 5.201 5.304 -0.103 RESID 57 (F): C 172.646 172.646 172.893 -0.247 RESID 57 (F): CA 54.918 54.918 55.275 -0.357 RESID 57 (F): CB 41.743 41.743 40.699 1.044 RESID 57 (F): H 7.044 7.044 7.034 0.010 RESID 58 (G): N 106.816 106.816 106.420 0.396 RESID 58 (G): C 169.931 169.931 171.172 -1.241 RESID 58 (G): CA 45.304 45.304 44.554 0.750 RESID 58 (G): H 8.345 8.345 8.245 0.100 RESID 59 (F): N 115.179 115.179 116.011 -0.832 RESID 59 (F): HA 5.645 5.645 5.476 0.169 RESID 59 (F): C 174.929 174.929 174.485 0.444 RESID 59 (F): CA 56.541 56.541 56.445 0.096 RESID 59 (F): CB 43.984 43.984 43.964 0.020 RESID 59 (F): H 8.903 8.903 8.486 0.417 RESID 60 (V): N 115.310 115.310 115.722 -0.412 RESID 60 (V): HA 4.540 4.540 4.773 -0.233 RESID 60 (V): C 173.246 173.246 174.877 -1.631 RESID 60 (V): CA 59.421 59.421 60.032 -0.611 RESID 60 (V): CB 34.678 34.678 33.964 0.714 RESID 60 (V): H 8.569 8.569 9.002 -0.433 RESID 61 (T): N 120.158 120.158 122.278 -2.120 RESID 61 (T): HA 5.068 5.068 4.876 0.192 RESID 61 (T): C 173.985 173.985 173.912 0.073 RESID 61 (T): CA 61.033 61.033 62.029 -0.995 RESID 61 (T): CB 70.114 70.114 69.642 0.471 RESID 61 (T): H 8.180 8.180 8.973 -0.793 RESID 62 (Y): N 125.280 125.280 127.632 -2.352 RESID 62 (Y): HA 5.357 5.357 4.786 0.571 RESID 62 (Y): C 176.696 176.696 176.175 0.521 RESID 62 (Y): CA 58.297 58.297 58.978 -0.681 RESID 62 (Y): CB 42.217 42.217 39.977 2.240 RESID 62 (Y): H 8.407 8.407 8.878 -0.471 RESID 63 (A): N 121.648 121.648 123.899 -2.251 RESID 63 (A): HA 4.052 4.052 4.270 -0.218 RESID 63 (A): C 178.252 178.252 177.373 0.879 RESID 63 (A): CA 55.269 55.269 54.513 0.756 RESID 63 (A): CB 19.068 19.068 19.564 -0.496 RESID 63 (A): H 8.749 8.749 9.162 -0.413 RESID 64 (T): N 105.238 105.238 112.729 -7.491 RESID 64 (T): HA 4.902 4.902 4.625 0.277 RESID 64 (T): C 174.667 174.667 174.899 -0.232 RESID 64 (T): CA 59.184 59.184 60.962 -1.778 RESID 64 (T): CB 73.193 73.193 72.199 0.994 RESID 64 (T): H 7.992 7.992 7.669 0.323 RESID 65 (V): N 120.939 120.939 124.418 -3.479 RESID 65 (V): HA 3.670 3.670 3.717 -0.047 RESID 65 (V): C 177.446 177.446 176.876 0.570 RESID 65 (V): CA 65.535 65.535 65.378 0.157 RESID 65 (V): CB 31.538 31.538 31.998 -0.460 RESID 65 (V): H 8.968 8.968 8.813 0.155 RESID 66 (E): N 120.818 120.818 119.059 1.759 RESID 66 (E): HA 4.045 4.045 3.860 0.185 RESID 66 (E): C 180.056 180.056 178.611 1.445 RESID 66 (E): CA 60.430 60.430 60.145 0.284 RESID 66 (E): CB 28.909 28.909 28.858 0.051 RESID 66 (E): H 8.686 8.686 8.679 0.007 RESID 67 (E): N 120.729 120.729 117.554 3.175 RESID 67 (E): HA 3.853 3.853 4.003 -0.150 RESID 67 (E): C 177.040 177.040 178.225 -1.185 RESID 67 (E): CA 59.391 59.391 59.398 -0.007 RESID 67 (E): CB 29.590 29.590 29.140 0.450 RESID 67 (E): H 7.487 7.487 7.576 -0.089 RESID 68 (V): N 118.408 118.408 118.515 -0.107 RESID 68 (V): HA 3.165 3.165 3.225 -0.060 RESID 68 (V): C 178.293 178.293 177.669 0.624 RESID 68 (V): CA 66.391 66.391 66.125 0.266 RESID 68 (V): CB 31.092 31.092 31.343 -0.251 RESID 68 (V): H 6.882 6.882 7.011 -0.129 RESID 69 (D): N 119.356 119.356 120.439 -1.083 RESID 69 (D): HA 4.128 4.128 4.190 -0.062 RESID 69 (D): C 178.765 178.765 178.082 0.683 RESID 69 (D): CA 57.394 57.394 57.562 -0.168 RESID 69 (D): CB 39.879 39.879 40.683 -0.804 RESID 69 (D): H 8.109 8.109 7.805 0.304 RESID 70 (A): N 123.031 123.031 120.946 2.085 RESID 70 (A): HA 4.070 4.070 4.010 0.060 RESID 70 (A): C 180.518 180.518 179.374 1.144 RESID 70 (A): CA 55.209 55.209 55.069 0.140 RESID 70 (A): CB 18.104 18.104 18.266 -0.162 RESID 70 (A): H 7.736 7.736 7.693 0.043 RESID 71 (A): N 121.446 121.446 119.231 2.215 RESID 71 (A): HA 3.034 3.034 3.802 -0.768 RESID 71 (A): C 182.248 182.248 179.625 2.623 RESID 71 (A): CA 55.251 55.251 54.514 0.737 RESID 71 (A): CB 17.976 17.976 18.363 -0.387 RESID 71 (A): H 8.101 8.101 7.104 0.997 RESID 72 (M): N 118.027 118.027 116.357 1.670 RESID 72 (M): HA 4.430 4.430 4.353 0.077 RESID 72 (M): C 179.409 179.409 178.213 1.196 RESID 72 (M): CA 56.379 56.379 56.909 -0.530 RESID 72 (M): CB 30.498 30.498 31.907 -1.409 RESID 72 (M): H 8.681 8.681 7.898 0.783 RESID 73 (N): N 119.415 119.415 117.110 2.305 RESID 73 (N): HA 4.627 4.627 4.655 -0.028 RESID 73 (N): C 175.014 175.014 175.861 -0.847 RESID 73 (N): CA 54.323 54.323 54.869 -0.546 RESID 73 (N): CB 38.468 38.468 38.124 0.344 RESID 73 (N): H 8.096 8.096 8.100 -0.004 RESID 74 (A): N 122.253 122.253 121.741 0.512 RESID 74 (A): HA 4.299 4.299 4.259 0.040 RESID 74 (A): C 175.305 175.305 176.915 -1.610 RESID 74 (A): CA 51.273 51.273 51.445 -0.172 RESID 74 (A): CB 18.922 18.922 18.962 -0.040 RESID 74 (A): H 6.966 6.966 7.256 -0.290 RESID 75 (R): N 116.833 116.833 120.332 -3.499 RESID 75 (R): HA 3.608 3.608 3.957 -0.349 RESID 75 (R): CA 55.086 55.086 55.054 0.032 RESID 75 (R): CB 30.199 30.199 29.726 0.473 RESID 75 (R): H 6.749 6.749 7.425 -0.676 RESID 76 (P): HA 4.434 4.434 4.537 -0.103 RESID 76 (P): C 175.590 175.590 175.446 0.144 RESID 76 (P): CA 61.614 61.614 62.557 -0.944 RESID 76 (P): CB 34.982 34.982 33.471 1.511 RESID 77 (H): N 122.039 122.039 117.929 4.110 RESID 77 (H): HA 4.559 4.559 4.890 -0.331 RESID 77 (H): C 173.137 173.137 174.274 -1.137 RESID 77 (H): CA 56.231 56.231 55.559 0.673 RESID 77 (H): CB 32.909 32.909 33.920 -1.012 RESID 77 (H): H 9.384 9.384 8.312 1.072 RESID 78 (K): N 125.607 125.607 123.357 2.250 RESID 78 (K): HA 4.939 4.939 5.227 -0.288 RESID 78 (K): C 174.858 174.858 174.912 -0.054 RESID 78 (K): CA 54.755 54.755 55.504 -0.749 RESID 78 (K): CB 33.475 33.475 34.212 -0.737 RESID 78 (K): H 8.485 8.485 8.722 -0.237 RESID 79 (V): N 124.596 124.596 126.992 -2.396 RESID 79 (V): HA 3.955 3.955 3.801 0.154 RESID 79 (V): C 176.295 176.295 175.443 0.852 RESID 79 (V): CA 60.737 60.737 61.349 -0.612 RESID 79 (V): CB 33.249 33.249 33.401 -0.152 RESID 79 (V): H 8.581 8.581 8.475 0.106 RESID 80 (D): N 128.668 128.668 127.022 1.646 RESID 80 (D): HA 4.228 4.228 4.276 -0.048 RESID 80 (D): C 175.744 175.744 176.097 -0.353 RESID 80 (D): CA 55.882 55.882 55.229 0.653 RESID 80 (D): CB 39.692 39.692 39.479 0.213 RESID 80 (D): H 9.553 9.553 9.191 0.362 RESID 81 (G): N 101.527 101.527 103.466 -1.939 RESID 81 (G): C 173.560 173.560 173.548 0.012 RESID 81 (G): CA 45.445 45.445 45.323 0.122 RESID 81 (G): H 8.488 8.488 8.517 -0.029 RESID 82 (R): N 120.493 120.493 119.750 0.743 RESID 82 (R): HA 4.640 4.640 4.654 -0.014 RESID 82 (R): C 174.512 174.512 174.776 -0.264 RESID 82 (R): CA 53.161 53.161 54.206 -1.045 RESID 82 (R): CB 32.507 32.507 33.474 -0.967 RESID 82 (R): H 7.555 7.555 7.440 0.115 RESID 83 (V): N 124.855 124.855 127.009 -2.154 RESID 83 (V): HA 4.501 4.501 4.425 0.076 RESID 83 (V): C 176.701 176.701 175.270 1.431 RESID 83 (V): CA 63.290 63.290 62.610 0.680 RESID 83 (V): CB 30.867 30.867 31.697 -0.830 RESID 83 (V): H 8.633 8.633 8.611 0.022 RESID 84 (V): N 122.944 122.944 123.854 -0.910 RESID 84 (V): HA 4.667 4.667 5.000 -0.333 RESID 84 (V): C 174.969 174.969 174.395 0.574 RESID 84 (V): CA 59.499 59.499 58.890 0.609 RESID 84 (V): CB 32.761 32.761 34.461 -1.700 RESID 84 (V): H 8.391 8.391 8.702 -0.311 RESID 85 (E): N 120.907 120.907 123.668 -2.761 RESID 85 (E): HA 5.087 5.087 4.966 0.121 RESID 85 (E): CA 52.949 52.949 52.277 0.672 RESID 85 (E): CB 31.367 31.367 30.921 0.446 RESID 85 (E): H 8.681 8.681 9.044 -0.363 RESID 86 (P): HA 5.383 5.383 4.968 0.415 RESID 86 (P): C 175.908 175.908 176.248 -0.340 RESID 86 (P): CA 61.444 61.444 62.463 -1.019 RESID 86 (P): CB 32.657 32.657 32.620 0.037 RESID 87 (K): N 121.252 121.252 120.447 0.805 RESID 87 (K): HA 4.688 4.688 5.023 -0.335 RESID 87 (K): C 175.676 175.676 175.849 -0.173 RESID 87 (K): CA 55.101 55.101 53.985 1.116 RESID 87 (K): CB 36.608 36.608 36.718 -0.110 RESID 87 (K): H 9.397 9.397 8.797 0.600 RESID 88 (R): N 123.272 123.272 121.152 2.120 RESID 88 (R): HA 4.375 4.375 4.555 -0.180 RESID 88 (R): C 177.011 177.011 176.076 0.935 RESID 88 (R): CA 57.209 57.209 54.830 2.379 RESID 88 (R): CB 30.452 30.452 31.280 -0.828 RESID 88 (R): H 8.940 8.940 8.481 0.459 RESID 89 (A): N 126.260 126.260 131.485 -5.225 RESID 89 (A): HA 4.259 4.259 4.546 -0.287 RESID 89 (A): C 177.452 177.452 176.777 0.675 RESID 89 (A): CA 53.712 53.712 52.086 1.626 RESID 89 (A): CB 18.824 18.824 18.632 0.192 RESID 89 (A): H 8.424 8.424 8.149 0.275 RESID 90 (V): N 115.835 115.835 123.522 -7.687 RESID 90 (V): HA 4.182 4.182 4.013 0.169 RESID 90 (V): C 175.397 175.397 176.687 -1.290 RESID 90 (V): CA 61.516 61.516 61.999 -0.483 RESID 90 (V): CB 33.448 33.448 32.010 1.438 RESID 90 (V): H 7.892 7.892 7.761 0.131 RESID 91 (S): N 119.224 119.224 118.930 0.294 RESID 91 (S): HA 4.420 4.420 4.319 0.101 RESID 91 (S): CA 57.888 57.888 58.844 -0.956 RESID 91 (S): CB 63.788 63.788 63.823 -0.035 RESID 91 (S): H 8.327 8.327 8.544 -0.217 RESID 92 (R): HA 4.231 4.231 4.053 0.178 RESID 92 (R): C 176.651 176.651 177.870 -1.219 RESID 92 (R): CA 56.671 56.671 58.892 -2.221 RESID 92 (R): CB 30.776 30.776 30.134 0.642 RESID 92 (R): H 8.425 8.425 8.882 -0.457 RESID 93 (E): N 121.483 121.483 116.546 4.937 RESID 93 (E): HA 4.181 4.181 4.087 0.094 RESID 93 (E): C 176.605 176.605 179.117 -2.512 RESID 93 (E): CA 57.185 57.185 59.324 -2.139 RESID 93 (E): CB 30.015 30.015 28.921 1.094 RESID 93 (E): H 8.503 8.503 8.499 0.004 RESID 94 (D): N 121.305 121.305 119.195 2.110 RESID 94 (D): HA 4.540 4.540 4.447 0.093 RESID 94 (D): C 176.744 176.744 177.969 -1.225 RESID 94 (D): CA 54.678 54.678 56.838 -2.160 RESID 94 (D): CB 41.183 41.183 40.949 0.234 RESID 94 (D): H 8.229 8.229 7.778 0.451 RESID 95 (S): N 115.787 115.787 112.029 3.758 RESID 95 (S): HA 4.286 4.286 4.080 0.206 RESID 95 (S): C 174.602 174.602 175.015 -0.413 RESID 95 (S): CA 58.957 58.957 59.806 -0.849 RESID 95 (S): CB 64.524 64.524 62.400 2.124 RESID 95 (S): H 8.109 8.109 7.822 0.287 RESID 96 (Q): N 120.796 120.796 118.637 2.159 RESID 96 (Q): HA 4.297 4.297 4.292 0.005 RESID 96 (Q): C 175.742 175.742 176.277 -0.535 RESID 96 (Q): CA 55.721 55.721 56.702 -0.981 RESID 96 (Q): CB 29.313 29.313 29.445 -0.132 RESID 96 (Q): H 8.161 8.161 7.388 0.773 RESID 97 (R): N 122.462 122.462 120.587 1.875 RESID 97 (R): HA 4.552 4.552 4.741 -0.189 RESID 97 (R): CA 54.096 54.096 52.356 1.740 RESID 97 (R): CB 30.115 30.115 28.931 1.184 RESID 97 (R): H 8.029 8.029 7.734 0.295 RESID 98 (P): HA 4.362 4.362 4.314 0.048 RESID 98 (P): C 177.715 177.715 176.975 0.740 RESID 98 (P): CA 63.592 63.592 63.384 0.208 RESID 98 (P): CB 31.955 31.955 31.601 0.354 RESID 99 (G): N 109.572 109.572 112.223 -2.651 RESID 99 (G): C 174.356 174.356 173.705 0.651 RESID 99 (G): CA 45.395 45.395 44.943 0.452 RESID 99 (G): H 8.516 8.516 8.340 0.176 RESID 100 (A): N 123.418 123.418 122.331 1.087 RESID 100 (A): HA 4.141 4.141 4.039 0.102 RESID 100 (A): CA 53.160 53.160 53.715 -0.555 RESID 100 (A): CB 19.185 19.185 19.699 -0.514 RESID 100 (A): H 8.015 8.015 7.366 0.649 RESID 101 (H): HA 4.502 4.502 4.298 0.204 RESID 101 (H): C 175.102 175.102 174.800 0.302 RESID 101 (H): CA 56.309 56.309 55.478 0.831 RESID 101 (H): CB 30.450 30.450 29.359 1.091 RESID 102 (L): N 122.495 122.495 120.671 1.824 RESID 102 (L): HA 4.263 4.263 4.353 -0.090 RESID 102 (L): C 177.020 177.020 176.781 0.239 RESID 102 (L): CA 54.934 54.934 54.453 0.480 RESID 102 (L): CB 42.414 42.414 43.168 -0.754 RESID 102 (L): H 7.774 7.774 7.573 0.201 RESID 103 (T): N 115.720 115.720 117.254 -1.534 RESID 103 (T): HA 4.220 4.220 4.204 0.016 RESID 103 (T): C 174.185 174.185 173.948 0.237 RESID 103 (T): CA 60.917 60.917 62.980 -2.063 RESID 103 (T): CB 69.340 69.340 67.732 1.608 RESID 103 (T): H 8.001 8.001 8.302 -0.301 RESID 104 (V): N 122.004 122.004 124.828 -2.824 RESID 104 (V): HA 4.330 4.330 4.483 -0.153 RESID 104 (V): C 175.294 175.294 174.880 0.414 RESID 104 (V): CA 61.877 61.877 60.445 1.432 RESID 104 (V): CB 34.220 34.220 33.638 0.582 RESID 104 (V): H 8.191 8.191 7.896 0.295 RESID 105 (K): N 121.406 121.406 127.291 -5.885 RESID 105 (K): HA 4.498 4.498 4.509 -0.011 RESID 105 (K): C 173.482 173.482 175.518 -2.036 RESID 105 (K): CA 56.433 56.433 55.904 0.529 RESID 105 (K): CB 33.245 33.245 32.510 0.735 RESID 105 (K): H 8.672 8.672 8.717 -0.045 RESID 106 (K): N 121.756 121.756 119.443 2.313 RESID 106 (K): HA 5.623 5.623 5.410 0.213 RESID 106 (K): C 175.153 175.153 175.481 -0.328 RESID 106 (K): CA 54.537 54.537 54.909 -0.372 RESID 106 (K): CB 37.407 37.407 36.098 1.309 RESID 106 (K): H 7.134 7.134 7.739 -0.605 RESID 107 (I): N 115.982 115.982 118.632 -2.650 RESID 107 (I): HA 5.110 5.110 5.199 -0.089 RESID 107 (I): C 174.525 174.525 173.948 0.577 RESID 107 (I): CA 59.009 59.009 59.200 -0.191 RESID 107 (I): CB 40.552 40.552 41.525 -0.973 RESID 107 (I): H 8.948 8.948 8.438 0.510 RESID 108 (F): N 124.182 124.182 125.034 -0.852 RESID 108 (F): HA 4.696 4.696 4.753 -0.057 RESID 108 (F): C 173.422 173.422 173.454 -0.032 RESID 108 (F): CA 56.567 56.567 56.224 0.344 RESID 108 (F): CB 41.596 41.596 41.580 0.016 RESID 108 (F): H 9.103 9.103 9.049 0.054 RESID 109 (V): N 126.956 126.956 126.712 0.244 RESID 109 (V): HA 4.497 4.497 4.857 -0.360 RESID 109 (V): C 174.097 174.097 174.230 -0.133 RESID 109 (V): CA 60.493 60.493 59.914 0.579 RESID 109 (V): CB 33.266 33.266 32.570 0.696 RESID 109 (V): H 8.338 8.338 8.173 0.165 RESID 110 (G): N 113.617 113.617 112.379 1.238 RESID 110 (G): C 174.325 174.325 173.046 1.279 RESID 110 (G): CA 44.011 44.011 43.810 0.201 RESID 110 (G): H 9.173 9.173 8.579 0.594 RESID 111 (G): N 106.411 106.411 107.735 -1.324 RESID 111 (G): CA 46.359 46.359 45.218 1.141 RESID 111 (G): H 8.221 8.221 8.034 0.187 RESID 116 (T): HA 4.322 4.322 4.541 -0.219 RESID 116 (T): C 173.380 173.380 173.676 -0.296 RESID 116 (T): CA 63.000 63.000 61.148 1.852 RESID 117 (E): N 130.298 130.298 122.289 8.009 RESID 117 (E): HA 4.632 4.632 4.618 0.014 RESID 117 (E): C 177.632 177.632 176.786 0.846 RESID 117 (E): CA 53.853 53.853 54.594 -0.741 RESID 117 (E): CB 32.977 32.977 32.201 0.776 RESID 117 (E): H 11.190 11.190 8.672 2.518 RESID 118 (E): N 122.126 122.126 121.898 0.228 RESID 118 (E): HA 3.627 3.627 3.942 -0.315 RESID 118 (E): C 179.294 179.294 178.011 1.283 RESID 118 (E): CA 61.689 61.689 60.443 1.246 RESID 118 (E): CB 29.075 29.075 29.548 -0.473 RESID 118 (E): H 9.339 9.339 8.878 0.461 RESID 119 (H): N 113.514 113.514 114.996 -1.482 RESID 119 (H): HA 4.265 4.265 4.393 -0.128 RESID 119 (H): C 176.566 176.566 178.228 -1.662 RESID 119 (H): CA 58.917 58.917 58.836 0.081 RESID 119 (H): CB 28.187 28.187 29.148 -0.961 RESID 119 (H): H 8.240 8.240 8.846 -0.606 RESID 120 (H): N 118.629 118.629 118.123 0.506 RESID 120 (H): HA 4.332 4.332 4.372 -0.040 RESID 120 (H): C 179.713 179.713 177.345 2.368 RESID 120 (H): CA 60.310 60.310 58.822 1.488 RESID 120 (H): CB 32.233 32.233 29.960 2.273 RESID 120 (H): H 6.474 6.474 7.521 -1.047 RESID 121 (L): N 117.249 117.249 117.034 0.215 RESID 121 (L): HA 4.179 4.179 4.391 -0.212 RESID 121 (L): C 178.020 178.020 178.523 -0.503 RESID 121 (L): CA 57.924 57.924 57.596 0.328 RESID 121 (L): CB 42.577 42.577 41.449 1.128 RESID 121 (L): H 7.132 7.132 7.678 -0.546 RESID 122 (R): N 121.766 121.766 120.939 0.827 RESID 122 (R): HA 3.741 3.741 3.989 -0.248 RESID 122 (R): C 177.023 177.023 178.045 -1.022 RESID 122 (R): CA 60.508 60.508 59.778 0.730 RESID 122 (R): CB 30.256 30.256 29.570 0.686 RESID 122 (R): H 8.759 8.759 8.917 -0.158 RESID 123 (D): N 116.299 116.299 117.503 -1.204 RESID 123 (D): HA 4.294 4.294 4.445 -0.151 RESID 123 (D): C 178.057 178.057 178.123 -0.066 RESID 123 (D): CA 57.076 57.076 57.301 -0.225 RESID 123 (D): CB 40.572 40.572 40.856 -0.284 RESID 123 (D): H 8.423 8.423 7.869 0.554 RESID 124 (Y): N 115.172 115.172 119.934 -4.762 RESID 124 (Y): HA 4.338 4.338 4.283 0.055 RESID 124 (Y): C 177.688 177.688 177.741 -0.053 RESID 124 (Y): CA 61.660 61.660 60.959 0.701 RESID 124 (Y): CB 39.847 39.847 38.920 0.927 RESID 124 (Y): H 7.212 7.212 7.460 -0.248 RESID 125 (F): N 113.932 113.932 118.255 -4.323 RESID 125 (F): HA 4.515 4.515 4.189 0.326 RESID 125 (F): C 178.209 178.209 178.289 -0.080 RESID 125 (F): CA 63.404 63.404 61.378 2.026 RESID 125 (F): CB 38.614 38.614 38.365 0.249 RESID 125 (F): H 8.802 8.802 8.916 -0.114 RESID 126 (E): N 120.515 120.515 118.948 1.567 RESID 126 (E): HA 4.884 4.884 4.398 0.486 RESID 126 (E): C 177.936 177.936 177.365 0.571 RESID 126 (E): CA 58.560 58.560 58.251 0.309 RESID 126 (E): CB 28.516 28.516 29.300 -0.784 RESID 126 (E): H 8.869 8.869 8.109 0.760 RESID 127 (Q): N 115.855 115.855 115.788 0.067 RESID 127 (Q): HA 4.055 4.055 4.031 0.024 RESID 127 (Q): C 176.656 176.656 177.493 -0.837 RESID 127 (Q): CA 57.566 57.566 57.659 -0.093 RESID 127 (Q): CB 29.047 29.047 28.882 0.165 RESID 127 (Q): H 7.105 7.105 7.534 -0.429 RESID 128 (Y): N 116.626 116.626 116.621 0.005 RESID 128 (Y): HA 4.328 4.328 4.429 -0.101 RESID 128 (Y): C 175.596 175.596 175.537 0.059 RESID 128 (Y): CA 59.492 59.492 59.561 -0.069 RESID 128 (Y): CB 39.539 39.539 39.891 -0.352 RESID 128 (Y): H 7.950 7.950 7.813 0.137 RESID 129 (G): N 107.386 107.386 103.230 4.156 RESID 129 (G): C 170.407 170.407 171.993 -1.586 RESID 129 (G): CA 44.819 44.819 45.168 -0.349 RESID 129 (G): H 7.492 7.492 7.596 -0.104 RESID 130 (K): N 117.786 117.786 120.711 -2.925 RESID 130 (K): HA 4.315 4.315 4.391 -0.076 RESID 130 (K): C 177.097 177.097 175.317 1.780 RESID 130 (K): CA 56.938 56.938 56.608 0.330 RESID 130 (K): CB 33.199 33.199 33.398 -0.199 RESID 130 (K): H 8.135 8.135 8.589 -0.454 RESID 131 (I): N 127.829 127.829 126.062 1.767 RESID 131 (I): HA 3.681 3.681 3.968 -0.287 RESID 131 (I): C 175.841 175.841 175.963 -0.122 RESID 131 (I): CA 61.625 61.625 60.484 1.141 RESID 131 (I): CB 40.441 40.441 39.614 0.827 RESID 131 (I): H 8.917 8.917 8.443 0.474 RESID 132 (E): N 128.437 128.437 127.873 0.564 RESID 132 (E): HA 4.320 4.320 4.288 0.032 RESID 132 (E): C 176.192 176.192 175.706 0.486 RESID 132 (E): CA 57.816 57.816 58.093 -0.277 RESID 132 (E): CB 31.670 31.670 31.096 0.574 RESID 132 (E): H 9.136 9.136 8.739 0.397 RESID 133 (V): N 115.096 115.096 116.623 -1.527 RESID 133 (V): HA 4.316 4.316 4.219 0.097 RESID 133 (V): C 172.860 172.860 173.712 -0.852 RESID 133 (V): CA 61.258 61.258 61.146 0.112 RESID 133 (V): CB 35.526 35.526 35.565 -0.039 RESID 133 (V): H 7.272 7.272 7.408 -0.136 RESID 134 (I): N 126.870 126.870 124.708 2.162 RESID 134 (I): HA 4.464 4.464 4.349 0.115 RESID 134 (I): C 174.004 174.004 174.788 -0.784 RESID 134 (I): CA 60.904 60.904 60.364 0.540 RESID 134 (I): CB 40.408 40.408 40.007 0.401 RESID 134 (I): H 8.566 8.566 8.668 -0.102 RESID 135 (E): N 128.037 128.037 128.513 -0.476 RESID 135 (E): HA 4.642 4.642 4.629 0.013 RESID 135 (E): C 174.883 174.883 174.868 0.015 RESID 135 (E): CA 54.640 54.640 55.450 -0.810 RESID 135 (E): CB 33.259 33.259 30.600 2.659 RESID 135 (E): H 9.019 9.019 8.571 0.448 RESID 136 (I): N 126.668 126.668 125.338 1.330 RESID 136 (I): HA 3.898 3.898 4.262 -0.364 RESID 136 (I): C 176.157 176.157 175.377 0.780 RESID 136 (I): CA 61.336 61.336 59.673 1.663 RESID 136 (I): CB 37.397 37.397 37.540 -0.143 RESID 136 (I): H 8.967 8.967 8.647 0.320 RESID 137 (M): N 126.115 126.115 129.863 -3.748 RESID 137 (M): HA 4.679 4.679 4.623 0.056 RESID 137 (M): C 176.723 176.723 174.973 1.750 RESID 137 (M): CA 55.163 55.163 53.282 1.881 RESID 137 (M): CB 30.841 30.841 30.038 0.803 RESID 137 (M): H 7.656 7.656 8.464 -0.808 RESID 138 (T): N 116.735 116.735 119.618 -2.883 RESID 138 (T): HA 4.746 4.746 4.782 -0.036 RESID 138 (T): C 173.642 173.642 173.658 -0.016 RESID 138 (T): CA 60.385 60.385 60.966 -0.581 RESID 138 (T): CB 72.028 72.028 71.496 0.532 RESID 138 (T): H 8.551 8.551 8.116 0.435 RESID 139 (D): N 123.899 123.899 122.420 1.479 RESID 139 (D): HA 4.677 4.677 4.725 -0.048 RESID 139 (D): CA 53.728 53.728 53.707 0.021 RESID 139 (D): CB 42.270 42.270 42.541 -0.271 RESID 139 (D): H 8.818 8.818 8.661 0.157 RESID 140 (R): HA 4.037 4.037 4.180 -0.143 RESID 140 (R): C 177.886 177.886 177.222 0.664 RESID 140 (R): CB 29.886 29.886 30.203 -0.317 RESID 141 (G): N 107.951 107.951 106.362 1.589 RESID 141 (G): C 174.861 174.861 175.739 -0.878 RESID 141 (G): CA 46.490 46.490 45.843 0.647 RESID 141 (G): H 8.635 8.635 8.011 0.624 RESID 142 (S): N 114.044 114.044 116.273 -2.229 RESID 142 (S): HA 4.533 4.533 4.513 0.020 RESID 142 (S): C 176.080 176.080 175.090 0.990 RESID 142 (S): CA 58.429 58.429 59.014 -0.585 RESID 142 (S): CB 65.439 65.439 64.128 1.311 RESID 142 (S): H 8.034 8.034 8.665 -0.631 RESID 143 (G): N 112.348 112.348 108.262 4.086 RESID 143 (G): C 173.949 173.949 173.965 -0.016 RESID 143 (G): CA 45.703 45.703 45.641 0.062 RESID 143 (G): H 8.363 8.363 8.130 0.233 RESID 144 (K): N 119.966 119.966 120.210 -0.244 RESID 144 (K): HA 4.273 4.273 4.473 -0.200 RESID 144 (K): C 176.969 176.969 176.341 0.628 RESID 144 (K): CA 56.145 56.145 54.438 1.707 RESID 144 (K): CB 33.378 33.378 33.264 0.114 RESID 144 (K): H 7.786 7.786 7.840 -0.054 RESID 145 (K): N 123.668 123.668 122.680 0.988 RESID 145 (K): HA 4.187 4.187 4.283 -0.096 RESID 145 (K): C 177.498 177.498 177.508 -0.010 RESID 145 (K): CA 57.392 57.392 56.881 0.511 RESID 145 (K): CB 32.577 32.577 32.136 0.440 RESID 145 (K): H 8.968 8.968 8.579 0.389 RESID 146 (R): N 119.700 119.700 125.465 -5.765 RESID 146 (R): HA 4.294 4.294 4.324 -0.030 RESID 146 (R): CA 56.365 56.365 56.676 -0.311 RESID 146 (R): CB 30.786 30.786 29.758 1.028 RESID 146 (R): H 8.095 8.095 8.835 -0.740 RESID 147 (G): N 110.572 110.572 106.863 3.709 RESID 147 (G): C 173.384 173.384 173.455 -0.071 RESID 147 (G): CA 45.440 45.440 45.218 0.222 RESID 147 (G): H 8.401 8.401 8.574 -0.173 RESID 148 (F): N 114.199 114.199 114.759 -0.560 RESID 148 (F): HA 5.194 5.194 5.391 -0.197 RESID 148 (F): C 172.409 172.409 172.785 -0.376 RESID 148 (F): CA 55.282 55.282 54.848 0.434 RESID 148 (F): CB 41.869 41.869 40.833 1.036 RESID 148 (F): H 7.255 7.255 7.153 0.102 RESID 149 (A): N 121.427 121.427 119.897 1.530 RESID 149 (A): HA 4.966 4.966 4.681 0.285 RESID 149 (A): C 174.084 174.084 174.436 -0.352 RESID 149 (A): CA 49.755 49.755 50.775 -1.020 RESID 149 (A): CB 25.094 25.094 22.594 2.500 RESID 149 (A): H 8.786 8.786 8.844 -0.058 RESID 150 (F): N 114.425 114.425 116.472 -2.047 RESID 150 (F): HA 5.874 5.874 5.543 0.331 RESID 150 (F): C 176.196 176.196 174.562 1.634 RESID 150 (F): CA 56.070 56.070 56.978 -0.908 RESID 150 (F): CB 43.251 43.251 44.495 -1.244 RESID 150 (F): H 8.689 8.689 9.002 -0.313 RESID 151 (V): N 122.489 122.489 120.403 2.086 RESID 151 (V): HA 4.375 4.375 4.538 -0.163 RESID 151 (V): C 173.932 173.932 173.693 0.239 RESID 151 (V): CA 61.454 61.454 60.690 0.764 RESID 151 (V): CB 33.869 33.869 35.072 -1.203 RESID 151 (V): H 8.559 8.559 8.562 -0.003 RESID 152 (T): N 123.112 123.112 124.452 -1.340 RESID 152 (T): HA 4.995 4.995 4.897 0.098 RESID 152 (T): C 174.047 174.047 173.729 0.318 RESID 152 (T): CA 61.931 61.931 62.611 -0.680 RESID 152 (T): CB 69.689 69.689 69.712 -0.023 RESID 152 (T): H 8.723 8.723 8.853 -0.130 RESID 153 (F): N 127.746 127.746 126.348 1.398 RESID 153 (F): HA 4.840 4.840 4.607 0.233 RESID 153 (F): C 174.720 174.720 175.012 -0.292 RESID 153 (F): CA 58.098 58.098 58.472 -0.374 RESID 153 (F): CB 41.706 41.706 41.484 0.222 RESID 153 (F): H 9.368 9.368 9.172 0.196 RESID 154 (D): N 118.371 118.371 119.333 -0.962 RESID 154 (D): HA 4.486 4.486 4.783 -0.297 RESID 154 (D): C 175.668 175.668 175.740 -0.072 RESID 154 (D): CA 56.114 56.114 56.033 0.081 RESID 154 (D): CB 42.576 42.576 42.884 -0.308 RESID 154 (D): H 8.196 8.196 8.922 -0.726 RESID 155 (D): N 117.144 117.144 116.729 0.415 RESID 155 (D): HA 4.909 4.909 4.818 0.091 RESID 155 (D): C 176.392 176.392 175.673 0.719 RESID 155 (D): CA 52.615 52.615 52.631 -0.016 RESID 155 (D): CB 44.471 44.471 44.143 0.328 RESID 155 (D): H 8.323 8.323 7.676 0.647 RESID 156 (H): N 121.508 121.508 117.895 3.613 RESID 156 (H): HA 4.336 4.336 4.528 -0.192 RESID 156 (H): C 176.855 176.855 176.129 0.726 RESID 156 (H): CA 58.593 58.593 57.011 1.581 RESID 156 (H): CB 29.703 29.703 30.058 -0.355 RESID 156 (H): H 8.492 8.492 8.246 0.246 RESID 157 (D): N 122.539 122.539 120.369 2.170 RESID 157 (D): HA 4.254 4.254 4.457 -0.203 RESID 157 (D): C 178.233 178.233 178.190 0.043 RESID 157 (D): CA 57.047 57.047 57.490 -0.443 RESID 157 (D): CB 40.875 40.875 40.624 0.251 RESID 157 (D): H 8.345 8.345 7.921 0.424 RESID 158 (S): N 113.623 113.623 113.706 -0.083 RESID 158 (S): HA 3.899 3.899 4.122 -0.223 RESID 158 (S): C 174.750 174.750 176.123 -1.373 RESID 158 (S): CA 61.914 61.914 61.962 -0.048 RESID 158 (S): CB 63.088 63.088 62.842 0.246 RESID 158 (S): H 7.424 7.424 8.322 -0.898 RESID 159 (V): N 118.448 118.448 122.612 -4.164 RESID 159 (V): HA 2.913 2.913 3.255 -0.342 RESID 159 (V): C 177.269 177.269 177.330 -0.061 RESID 159 (V): CA 66.512 66.512 66.048 0.464 RESID 159 (V): CB 31.395 31.395 31.559 -0.164 RESID 159 (V): H 6.484 6.484 6.921 -0.437 RESID 160 (D): N 119.064 119.064 120.059 -0.995 RESID 160 (D): HA 4.275 4.275 4.343 -0.068 RESID 160 (D): C 178.284 178.284 178.767 -0.483 RESID 160 (D): CA 57.798 57.798 57.255 0.542 RESID 160 (D): CB 40.288 40.288 40.266 0.022 RESID 160 (D): H 7.663 7.663 8.153 -0.490 RESID 161 (K): N 116.568 116.568 118.909 -2.341 RESID 161 (K): HA 4.030 4.030 4.055 -0.025 RESID 161 (K): C 178.205 178.205 178.603 -0.398 RESID 161 (K): CA 58.796 58.796 59.420 -0.625 RESID 161 (K): CB 33.298 33.298 32.539 0.759 RESID 161 (K): H 7.465 7.465 7.732 -0.267 RESID 162 (I): N 119.457 119.457 117.121 2.336 RESID 162 (I): HA 3.241 3.241 3.641 -0.400 RESID 162 (I): C 179.129 179.129 177.981 1.148 RESID 162 (I): CA 65.201 65.201 64.146 1.055 RESID 162 (I): CB 39.170 39.170 38.184 0.986 RESID 162 (I): H 7.367 7.367 7.023 0.344 RESID 163 (V): N 109.705 109.705 116.660 -6.955 RESID 163 (V): HA 4.093 4.093 4.013 0.080 RESID 163 (V): C 176.685 176.685 176.751 -0.066 RESID 163 (V): CA 64.137 64.137 64.744 -0.607 RESID 163 (V): CB 30.720 30.720 31.492 -0.773 RESID 163 (V): H 7.814 7.814 7.789 0.025 RESID 164 (I): N 118.885 118.885 118.852 0.033 RESID 164 (I): HA 3.968 3.968 3.845 0.123 RESID 164 (I): C 176.006 176.006 176.476 -0.470 RESID 164 (I): CA 63.328 63.328 63.546 -0.218 RESID 164 (I): CB 38.136 38.136 38.212 -0.076 RESID 164 (I): H 6.979 6.979 7.293 -0.314 RESID 165 (Q): N 120.509 120.509 116.774 3.735 RESID 165 (Q): HA 4.472 4.472 4.450 0.022 RESID 165 (Q): C 174.808 174.808 175.258 -0.450 RESID 165 (Q): CA 54.743 54.743 54.667 0.076 RESID 165 (Q): CB 30.183 30.183 30.728 -0.545 RESID 165 (Q): H 7.490 7.490 7.788 -0.298 RESID 166 (K): N 122.953 122.953 121.431 1.522 RESID 166 (K): HA 3.992 3.992 4.170 -0.178 RESID 166 (K): C 175.496 175.496 175.524 -0.028 RESID 166 (K): CA 59.718 59.718 57.720 1.998 RESID 166 (K): CB 33.115 33.115 33.617 -0.502 RESID 166 (K): H 8.085 8.085 8.519 -0.434 RESID 167 (Y): N 114.210 114.210 115.301 -1.091 RESID 167 (Y): HA 5.457 5.457 5.432 0.025 RESID 167 (Y): C 175.593 175.593 175.511 0.082 RESID 167 (Y): CA 56.417 56.417 56.681 -0.264 RESID 167 (Y): CB 40.057 40.057 41.657 -1.600 RESID 167 (Y): H 7.740 7.740 7.598 0.142 RESID 168 (H): N 122.617 122.617 122.336 0.281 RESID 168 (H): HA 4.526 4.526 5.027 -0.501 RESID 168 (H): C 174.213 174.213 174.361 -0.148 RESID 168 (H): CA 55.233 55.233 55.143 0.090 RESID 168 (H): CB 34.906 34.906 33.797 1.109 RESID 168 (H): H 9.035 9.035 9.405 -0.370 RESID 169 (T): N 121.981 121.981 119.664 2.317 RESID 169 (T): HA 4.722 4.722 4.694 0.028 RESID 169 (T): C 172.973 172.973 173.533 -0.560 RESID 169 (T): CA 61.620 61.620 62.178 -0.558 RESID 169 (T): CB 68.692 68.692 68.880 -0.188 RESID 169 (T): H 8.784 8.784 8.744 0.040 RESID 170 (V): N 125.540 125.540 126.580 -1.040 RESID 170 (V): HA 3.751 3.751 4.056 -0.305 RESID 170 (V): C 175.997 175.997 174.799 1.198 RESID 170 (V): CA 60.770 60.770 60.130 0.640 RESID 170 (V): CB 34.216 34.216 32.867 1.349 RESID 170 (V): H 8.268 8.268 8.896 -0.628 RESID 171 (N): N 126.811 126.811 126.062 0.749 RESID 171 (N): HA 4.065 4.065 4.390 -0.325 RESID 171 (N): C 174.266 174.266 175.001 -0.735 RESID 171 (N): CA 53.184 53.184 54.032 -0.848 RESID 171 (N): CB 37.436 37.436 37.639 -0.203 RESID 171 (N): H 9.437 9.437 9.182 0.255 RESID 172 (G): N 100.629 100.629 101.863 -1.234 RESID 172 (G): C 173.335 173.335 173.587 -0.252 RESID 172 (G): CA 45.154 45.154 44.967 0.187 RESID 172 (G): H 8.194 8.194 8.262 -0.068 RESID 173 (H): N 119.555 119.555 120.833 -1.278 RESID 173 (H): HA 4.860 4.860 4.756 0.104 RESID 173 (H): CA 53.723 53.723 55.185 -1.462 RESID 173 (H): CB 31.589 31.589 31.693 -0.104 RESID 173 (H): H 7.657 7.657 7.689 -0.032 RESID 174 (N): N 122.936 122.936 123.572 -0.636 RESID 174 (N): HA 4.794 4.794 5.588 -0.794 RESID 174 (N): C 174.918 174.918 174.937 -0.019 RESID 174 (N): CA 53.748 53.748 52.891 0.858 RESID 174 (N): CB 38.185 38.185 39.844 -1.659 RESID 174 (N): H 8.828 8.828 8.812 0.016 RESID 175 (C): N 126.425 126.425 122.571 3.854 RESID 175 (C): HA 4.872 4.872 4.803 0.069 RESID 175 (C): C 173.853 173.853 173.481 0.372 RESID 175 (C): CA 59.380 59.380 56.775 2.605 RESID 175 (C): CB 29.966 29.966 30.590 -0.624 RESID 175 (C): H 9.078 9.078 8.891 0.187 RESID 176 (E): N 124.488 124.488 122.303 2.185 RESID 176 (E): HA 4.661 4.661 4.856 -0.195 RESID 176 (E): C 175.343 175.343 175.169 0.174 RESID 176 (E): CA 55.296 55.296 55.676 -0.380 RESID 176 (E): CB 31.550 31.550 31.015 0.535 RESID 176 (E): H 8.161 8.161 8.867 -0.706 RESID 177 (V): N 122.521 122.521 125.622 -3.101 RESID 177 (V): HA 5.628 5.628 5.479 0.149 RESID 177 (V): C 175.720 175.720 174.443 1.277 RESID 177 (V): CA 59.713 59.713 60.591 -0.878 RESID 177 (V): CB 34.523 34.523 35.179 -0.656 RESID 177 (V): H 8.684 8.684 8.749 -0.065 RESID 178 (R): N 119.915 119.915 121.504 -1.589 RESID 178 (R): HA 4.746 4.746 4.757 -0.011 RESID 178 (R): C 175.689 175.689 174.677 1.012 RESID 178 (R): CA 54.212 54.212 54.437 -0.225 RESID 178 (R): CB 34.184 34.184 33.140 1.044 RESID 178 (R): H 8.701 8.701 8.752 -0.051 RESID 179 (K): N 121.001 121.001 120.769 0.232 RESID 179 (K): HA 4.098 4.098 4.248 -0.150 RESID 179 (K): C 176.026 176.026 176.083 -0.057 RESID 179 (K): CA 59.027 59.027 56.569 2.458 RESID 179 (K): CB 33.377 33.377 31.582 1.795 RESID 179 (K): H 8.990 8.990 8.564 0.426 RESID 180 (A): N 126.810 126.810 128.916 -2.106 RESID 180 (A): HA 4.565 4.565 4.689 -0.124 RESID 180 (A): C 175.318 175.318 175.937 -0.619 RESID 180 (A): CA 51.432 51.432 50.947 0.485 RESID 180 (A): CB 19.201 19.201 20.389 -1.188 RESID 180 (A): H 8.378 8.378 8.531 -0.153 RESID 181 (L): N 122.300 122.300 124.488 -2.188 RESID 181 (L): HA 4.401 4.401 4.497 -0.096 RESID 181 (L): CA 54.737 54.737 53.782 0.954 RESID 181 (L): CB 43.199 43.199 43.336 -0.137 RESID 181 (L): H 8.001 8.001 8.417 -0.416 RESID 182 (S): HA 4.406 4.406 4.384 0.022 RESID 182 (S): CA 58.100 58.100 57.734 0.366 RESID 182 (S): CB 64.440 64.440 64.689 -0.249 RESID 183 (K): HA 4.101 4.101 4.014 0.087 RESID 183 (K): C 177.343 177.343 178.428 -1.085 RESID 183 (K): CA 57.744 57.744 59.919 -2.175 RESID 183 (K): CB 32.586 32.586 32.276 0.309 RESID 184 (Q): N 120.056 120.056 116.839 3.217 RESID 184 (Q): HA 4.167 4.167 4.072 0.095 RESID 184 (Q): C 176.718 176.718 177.475 -0.757 RESID 184 (Q): CA 56.981 56.981 58.707 -1.726 RESID 184 (Q): CB 28.990 28.990 28.114 0.876 RESID 184 (Q): H 8.320 8.320 8.637 -0.317 RESID 185 (E): N 121.610 121.610 119.500 2.110 RESID 185 (E): HA 4.132 4.132 4.169 -0.037 RESID 185 (E): C 177.117 177.117 179.208 -2.091 RESID 185 (E): CA 57.234 57.234 58.686 -1.452 RESID 185 (E): CB 30.235 30.235 29.393 0.842 RESID 185 (E): H 8.143 8.143 7.351 0.792 RESID 186 (M): N 120.092 120.092 119.304 0.788 RESID 186 (M): HA 4.289 4.289 4.142 0.147 RESID 186 (M): C 176.438 176.438 178.625 -2.187 RESID 186 (M): CA 56.069 56.069 58.804 -2.736 RESID 186 (M): CB 32.847 32.847 32.618 0.229 RESID 186 (M): H 8.195 8.195 8.603 -0.408 RESID 187 (A): N 124.104 124.104 120.519 3.585 RESID 187 (A): HA 4.297 4.297 4.176 0.121 RESID 187 (A): C 178.107 178.107 177.696 0.411 RESID 187 (A): CA 52.912 52.912 53.492 -0.581 RESID 187 (A): CB 19.060 19.060 19.089 -0.029 RESID 187 (A): H 8.060 8.060 7.970 0.090 RESID 188 (S): N 114.374 114.374 111.906 2.468 RESID 188 (S): HA 4.357 4.357 4.267 0.090 RESID 188 (S): C 174.757 174.757 173.214 1.543 RESID 188 (S): CA 58.598 58.598 59.214 -0.616 RESID 188 (S): CB 63.734 63.734 61.547 2.187 RESID 188 (S): H 8.173 8.173 7.758 0.415 RESID 189 (A): N 125.637 125.637 122.789 2.848 RESID 189 (A): HA 4.246 4.246 4.512 -0.266 RESID 189 (A): CA 53.015 53.015 51.435 1.580 RESID 189 (A): CB 19.069 19.069 20.018 -0.949 RESID 189 (A): H 8.207 8.207 7.718 0.489 N HA C CA CB H RESID 6 (S): -1.320 -0.252 ----- -0.368 -0.192 0.618 RESID 7 (P): ----- -0.179 0.609 0.934 -0.491 ----- RESID 8 (K): 4.664 0.109 0.540 -0.868 1.054 0.053 RESID 9 (E): -0.993 0.140 ----- 0.203 0.419 0.177 RESID 10 (P): ----- -0.107 -0.320 1.105 -0.414 ----- RESID 11 (E): 2.366 -0.205 -0.054 0.045 0.898 -0.102 RESID 12 (Q): 0.618 -0.200 0.741 0.410 -0.177 0.310 RESID 13 (L): -1.554 -0.119 0.413 0.127 -0.294 -0.237 RESID 14 (R): 3.561 -0.084 -2.938 0.291 -1.389 -0.065 RESID 15 (K): -2.216 0.104 ----- -0.140 0.624 -0.951 RESID 16 (L): 1.995 -0.133 0.791 0.144 -0.765 0.521 RESID 17 (F): -0.808 -0.577 0.502 1.125 -0.837 -0.258 RESID 18 (I): -0.797 -0.281 -0.962 1.302 -0.113 -0.034 RESID 19 (G): 0.439 ----- 0.662 0.502 ----- -0.728 RESID 20 (G): -3.330 ----- 1.319 1.473 ----- 0.459 RESID 21 (L): -4.385 -0.239 2.682 0.226 0.089 -0.464 RESID 22 (S): 0.743 -0.243 2.251 1.562 -1.567 1.350 RESID 23 (F): 9.130 -0.174 -1.121 0.340 -1.300 0.223 RESID 24 (E): -1.321 -0.191 0.463 0.613 0.012 0.565 RESID 25 (T): 0.118 -0.574 0.015 1.403 -0.921 -0.049 RESID 26 (T): 2.629 -0.061 -0.302 -0.058 1.330 0.104 RESID 27 (D): -1.957 -0.356 0.752 0.854 -0.643 -0.130 RESID 28 (E): -2.408 -0.185 0.077 1.216 -0.210 -0.333 RESID 29 (S): 3.785 -0.068 1.379 0.721 ----- 0.770 RESID 30 (L): 2.611 -0.125 0.677 0.433 0.750 -0.025 RESID 31 (R): 1.928 0.035 -0.550 -0.518 0.690 -0.074 RESID 32 (S): -0.295 -0.097 0.033 -0.038 -0.023 0.026 RESID 33 (H): -3.938 -0.104 -0.700 0.799 0.275 -0.186 RESID 34 (F): -6.017 -0.205 0.828 2.167 -0.643 -0.470 RESID 35 (E): 3.889 0.568 -1.304 -0.724 -0.632 0.579 RESID 36 (Q): -0.640 -0.239 -0.826 0.505 -0.481 -0.560 RESID 37 (W): -2.362 -0.363 -2.836 3.149 -2.204 -0.772 RESID 38 (G): 0.477 ----- -0.642 0.225 ----- -0.337 RESID 39 (T): -2.272 0.003 -0.355 -1.069 0.695 0.260 RESID 40 (L): -1.796 0.394 0.796 -1.859 -0.721 0.144 RESID 41 (T): 1.498 -0.314 0.792 0.819 -2.931 -0.060 RESID 42 (D): -1.881 -0.197 1.257 -0.217 0.625 -0.203 RESID 43 (C): 0.740 -0.340 -0.319 1.431 -3.967 -0.267 RESID 44 (V): -0.040 0.052 -0.235 -0.264 1.097 0.038 RESID 45 (V): -3.328 -0.270 1.443 0.248 0.766 -0.216 RESID 46 (M): -0.990 0.094 0.535 0.270 0.770 0.322 RESID 47 (R): -2.560 0.211 ----- -0.323 1.737 0.350 RESID 48 (D): 2.636 -0.145 -0.021 0.124 1.069 -0.056 RESID 49 (P): ----- -0.102 0.826 0.309 0.374 ----- RESID 50 (N): 0.014 0.034 0.708 0.672 0.583 0.004 RESID 51 (T): -3.958 -0.240 2.328 -0.338 0.449 -0.491 RESID 52 (K): -2.444 -0.164 0.427 0.926 -0.397 -0.002 RESID 53 (R): 3.570 -0.544 0.572 2.963 -1.637 0.283 RESID 54 (S): 0.904 -0.170 0.275 0.283 0.243 0.489 RESID 55 (R): -4.159 0.084 1.196 0.172 1.200 0.435 RESID 56 (G): 0.590 ----- -1.596 0.557 ----- 1.489 RESID 57 (F): -2.103 -0.103 -0.247 -0.357 1.044 0.010 RESID 58 (G): 0.396 ----- -1.241 0.750 ----- 0.100 RESID 59 (F): -0.832 0.169 0.444 0.096 0.020 0.417 RESID 60 (V): -0.412 -0.233 -1.631 -0.611 0.714 -0.433 RESID 61 (T): -2.120 0.192 0.073 -0.995 0.471 -0.793 RESID 62 (Y): -2.352 0.571 0.521 -0.681 2.240 -0.471 RESID 63 (A): -2.251 -0.218 0.879 0.756 -0.496 -0.413 RESID 64 (T): -7.491 0.277 -0.232 -1.778 0.994 0.323 RESID 65 (V): -3.479 -0.047 0.570 0.157 -0.460 0.155 RESID 66 (E): 1.759 0.185 1.445 0.284 0.051 0.007 RESID 67 (E): 3.175 -0.150 -1.185 -0.007 0.450 -0.089 RESID 68 (V): -0.107 -0.060 0.624 0.266 -0.251 -0.129 RESID 69 (D): -1.083 -0.062 0.683 -0.168 -0.804 0.304 RESID 70 (A): 2.085 0.060 1.144 0.140 -0.162 0.043 RESID 71 (A): 2.215 -0.768 2.623 0.737 -0.387 0.997 RESID 72 (M): 1.670 0.077 1.196 -0.530 -1.409 0.783 RESID 73 (N): 2.305 -0.028 -0.847 -0.546 0.344 -0.004 RESID 74 (A): 0.512 0.040 -1.610 -0.172 -0.040 -0.290 RESID 75 (R): -3.499 -0.349 ----- 0.032 0.473 -0.676 RESID 76 (P): ----- -0.103 0.144 -0.944 1.511 ----- RESID 77 (H): 4.110 -0.331 -1.137 0.673 -1.012 1.072 RESID 78 (K): 2.250 -0.288 -0.054 -0.749 -0.737 -0.237 RESID 79 (V): -2.396 0.154 0.852 -0.612 -0.152 0.106 RESID 80 (D): 1.646 -0.048 -0.353 0.653 0.213 0.362 RESID 81 (G): -1.939 ----- 0.012 0.122 ----- -0.029 RESID 82 (R): 0.743 -0.014 -0.264 -1.045 -0.967 0.115 RESID 83 (V): -2.154 0.076 1.431 0.680 -0.830 0.022 RESID 84 (V): -0.910 -0.333 0.574 0.609 -1.700 -0.311 RESID 85 (E): -2.761 0.121 ----- 0.672 0.446 -0.363 RESID 86 (P): ----- 0.415 -0.340 -1.019 0.037 ----- RESID 87 (K): 0.805 -0.335 -0.173 1.116 -0.110 0.600 RESID 88 (R): 2.120 -0.180 0.935 2.379 -0.828 0.459 RESID 89 (A): -5.225 -0.287 0.675 1.626 0.192 0.275 RESID 90 (V): -7.687 0.169 -1.290 -0.483 1.438 0.131 RESID 91 (S): 0.294 0.101 ----- -0.956 -0.035 -0.217 RESID 92 (R): ----- 0.178 -1.219 -2.221 0.642 -0.457 RESID 93 (E): 4.937 0.094 -2.512 -2.139 1.094 0.004 RESID 94 (D): 2.110 0.093 -1.225 -2.160 0.234 0.451 RESID 95 (S): 3.758 0.206 -0.413 -0.849 2.124 0.287 RESID 96 (Q): 2.159 0.005 -0.535 -0.981 -0.132 0.773 RESID 97 (R): 1.875 -0.189 ----- 1.740 1.184 0.295 RESID 98 (P): ----- 0.048 0.740 0.208 0.354 ----- RESID 99 (G): -2.651 ----- 0.651 0.452 ----- 0.176 RESID 100 (A): 1.087 0.102 ----- -0.555 -0.514 0.649 RESID 101 (H): ----- 0.204 0.302 0.831 1.091 ----- RESID 102 (L): 1.824 -0.090 0.239 0.480 -0.754 0.201 RESID 103 (T): -1.534 0.016 0.237 -2.063 1.608 -0.301 RESID 104 (V): -2.824 -0.153 0.414 1.432 0.582 0.295 RESID 105 (K): -5.885 -0.011 -2.036 0.529 0.735 -0.045 RESID 106 (K): 2.313 0.213 -0.328 -0.372 1.309 -0.605 RESID 107 (I): -2.650 -0.089 0.577 -0.191 -0.973 0.510 RESID 108 (F): -0.852 -0.057 -0.032 0.344 0.016 0.054 RESID 109 (V): 0.244 -0.360 -0.133 0.579 0.696 0.165 RESID 110 (G): 1.238 ----- 1.279 0.201 ----- 0.594 RESID 111 (G): -1.324 ----- ----- 1.141 ----- 0.187 RESID 116 (T): ----- -0.219 -0.296 1.852 ----- ----- RESID 117 (E): 8.009 0.014 0.846 -0.741 0.776 2.518 RESID 118 (E): 0.228 -0.315 1.283 1.246 -0.473 0.461 RESID 119 (H): -1.482 -0.128 -1.662 0.081 -0.961 -0.606 RESID 120 (H): 0.506 -0.040 2.368 1.488 2.273 -1.047 RESID 121 (L): 0.215 -0.212 -0.503 0.328 1.128 -0.546 RESID 122 (R): 0.827 -0.248 -1.022 0.730 0.686 -0.158 RESID 123 (D): -1.204 -0.151 -0.066 -0.225 -0.284 0.554 RESID 124 (Y): -4.762 0.055 -0.053 0.701 0.927 -0.248 RESID 125 (F): -4.323 0.326 -0.080 2.026 0.249 -0.114 RESID 126 (E): 1.567 0.486 0.571 0.309 -0.784 0.760 RESID 127 (Q): 0.067 0.024 -0.837 -0.093 0.165 -0.429 RESID 128 (Y): 0.005 -0.101 0.059 -0.069 -0.352 0.137 RESID 129 (G): 4.156 ----- -1.586 -0.349 ----- -0.104 RESID 130 (K): -2.925 -0.076 1.780 0.330 -0.199 -0.454 RESID 131 (I): 1.767 -0.287 -0.122 1.141 0.827 0.474 RESID 132 (E): 0.564 0.032 0.486 -0.277 0.574 0.397 RESID 133 (V): -1.527 0.097 -0.852 0.112 -0.039 -0.136 RESID 134 (I): 2.162 0.115 -0.784 0.540 0.401 -0.102 RESID 135 (E): -0.476 0.013 0.015 -0.810 2.659 0.448 RESID 136 (I): 1.330 -0.364 0.780 1.663 -0.143 0.320 RESID 137 (M): -3.748 0.056 1.750 1.881 0.803 -0.808 RESID 138 (T): -2.883 -0.036 -0.016 -0.581 0.532 0.435 RESID 139 (D): 1.479 -0.048 ----- 0.021 -0.271 0.157 RESID 140 (R): ----- -0.143 0.664 ----- -0.317 ----- RESID 141 (G): 1.589 ----- -0.878 0.647 ----- 0.624 RESID 142 (S): -2.229 0.020 0.990 -0.585 1.311 -0.631 RESID 143 (G): 4.086 ----- -0.016 0.062 ----- 0.233 RESID 144 (K): -0.244 -0.200 0.628 1.707 0.114 -0.054 RESID 145 (K): 0.988 -0.096 -0.010 0.511 0.440 0.389 RESID 146 (R): -5.765 -0.030 ----- -0.311 1.028 -0.740 RESID 147 (G): 3.709 ----- -0.071 0.222 ----- -0.173 RESID 148 (F): -0.560 -0.197 -0.376 0.434 1.036 0.102 RESID 149 (A): 1.530 0.285 -0.352 -1.020 2.500 -0.058 RESID 150 (F): -2.047 0.331 1.634 -0.908 -1.244 -0.313 RESID 151 (V): 2.086 -0.163 0.239 0.764 -1.203 -0.003 RESID 152 (T): -1.340 0.098 0.318 -0.680 -0.023 -0.130 RESID 153 (F): 1.398 0.233 -0.292 -0.374 0.222 0.196 RESID 154 (D): -0.962 -0.297 -0.072 0.081 -0.308 -0.726 RESID 155 (D): 0.415 0.091 0.719 -0.016 0.328 0.647 RESID 156 (H): 3.613 -0.192 0.726 1.581 -0.355 0.246 RESID 157 (D): 2.170 -0.203 0.043 -0.443 0.251 0.424 RESID 158 (S): -0.083 -0.223 -1.373 -0.048 0.246 -0.898 RESID 159 (V): -4.164 -0.342 -0.061 0.464 -0.164 -0.437 RESID 160 (D): -0.995 -0.068 -0.483 0.542 0.022 -0.490 RESID 161 (K): -2.341 -0.025 -0.398 -0.625 0.759 -0.267 RESID 162 (I): 2.336 -0.400 1.148 1.055 0.986 0.344 RESID 163 (V): -6.955 0.080 -0.066 -0.607 -0.773 0.025 RESID 164 (I): 0.033 0.123 -0.470 -0.218 -0.076 -0.314 RESID 165 (Q): 3.735 0.022 -0.450 0.076 -0.545 -0.298 RESID 166 (K): 1.522 -0.178 -0.028 1.998 -0.502 -0.434 RESID 167 (Y): -1.091 0.025 0.082 -0.264 -1.600 0.142 RESID 168 (H): 0.281 -0.501 -0.148 0.090 1.109 -0.370 RESID 169 (T): 2.317 0.028 -0.560 -0.558 -0.188 0.040 RESID 170 (V): -1.040 -0.305 1.198 0.640 1.349 -0.628 RESID 171 (N): 0.749 -0.325 -0.735 -0.848 -0.203 0.255 RESID 172 (G): -1.234 ----- -0.252 0.187 ----- -0.068 RESID 173 (H): -1.278 0.104 ----- -1.462 -0.104 -0.032 RESID 174 (N): -0.636 -0.794 -0.019 0.858 -1.659 0.016 RESID 175 (C): 3.854 0.069 0.372 2.605 -0.624 0.187 RESID 176 (E): 2.185 -0.195 0.174 -0.380 0.535 -0.706 RESID 177 (V): -3.101 0.149 1.277 -0.878 -0.656 -0.065 RESID 178 (R): -1.589 -0.011 1.012 -0.225 1.044 -0.051 RESID 179 (K): 0.232 -0.150 -0.057 2.458 1.795 0.426 RESID 180 (A): -2.106 -0.124 -0.619 0.485 -1.188 -0.153 RESID 181 (L): -2.188 -0.096 ----- 0.954 -0.137 -0.416 RESID 182 (S): ----- 0.022 ----- 0.366 -0.249 ----- RESID 183 (K): ----- 0.087 -1.085 -2.175 0.309 ----- RESID 184 (Q): 3.217 0.095 -0.757 -1.726 0.876 -0.317 RESID 185 (E): 2.110 -0.037 -2.091 -1.452 0.842 0.792 RESID 186 (M): 0.788 0.147 -2.187 -2.736 0.229 -0.408 RESID 187 (A): 3.585 0.121 0.411 -0.581 -0.029 0.090 RESID 188 (S): 2.468 0.090 1.543 -0.616 2.187 0.415 RESID 189 (A): 2.848 -0.266 ----- 1.580 -0.949 0.489 DATA CS_STAT_INFO N RMS: 2.731 ppm Count: 169 Average Difference: 0.118 +/- 2.736 ppm DATA CS_STAT_INFO HA RMS: 0.252 ppm Count: 195 Average Difference: 0.048 +/- 0.248 ppm DATA CS_STAT_INFO C RMS: 0.992 ppm Count: 165 Average Difference: -0.079 +/- 0.992 ppm DATA CS_STAT_INFO CA RMS: 1.013 ppm Count: 180 Average Difference: -0.186 +/- 0.999 ppm DATA CS_STAT_INFO CB RMS: 0.990 ppm Count: 165 Average Difference: -0.119 +/- 0.986 ppm DATA CS_STAT_INFO HN RMS: 0.478 ppm Count: 170 Average Difference: -0.040 +/- 0.478 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 5 (E): N 122.509 122.509 119.379 3.130 RESID 5 (E): HA 4.345 4.345 4.115 0.230 RESID 5 (E): C 176.240 176.240 175.236 1.004 RESID 5 (E): CA 56.190 56.190 56.682 -0.492 RESID 5 (E): CB 30.611 30.611 29.255 1.356 RESID 5 (E): H 8.321 8.321 8.442 -0.121 RESID 6 (S): N 118.728 118.728 119.567 -0.839 RESID 6 (S): HA 4.342 4.342 4.551 -0.209 RESID 6 (S): CA 56.305 56.305 57.141 -0.836 RESID 6 (S): CB 63.241 63.241 63.177 0.064 RESID 6 (S): H 8.349 8.349 8.193 0.156 RESID 7 (P): HA 4.427 4.427 4.729 -0.302 RESID 7 (P): C 177.027 177.027 175.784 1.243 RESID 7 (P): CA 63.271 63.271 62.369 0.902 RESID 7 (P): CB 32.111 32.111 33.490 -1.379 RESID 8 (K): N 121.819 121.819 117.799 4.020 RESID 8 (K): HA 4.290 4.290 4.396 -0.106 RESID 8 (K): C 177.015 177.015 176.324 0.691 RESID 8 (K): CA 56.455 56.455 56.264 0.191 RESID 8 (K): CB 33.341 33.341 33.008 0.333 RESID 8 (K): H 8.445 8.445 8.317 0.128 RESID 9 (E): N 121.243 121.243 122.683 -1.440 RESID 9 (E): HA 4.606 4.606 4.482 0.124 RESID 9 (E): CA 54.480 54.480 54.733 -0.254 RESID 9 (E): CB 29.572 29.572 28.952 0.620 RESID 9 (E): H 8.313 8.313 7.967 0.346 RESID 10 (P): HA 4.335 4.335 4.429 -0.094 RESID 10 (P): C 177.491 177.491 177.740 -0.249 RESID 10 (P): CA 63.587 63.587 62.549 1.038 RESID 10 (P): CB 32.374 32.374 32.745 -0.371 RESID 11 (E): N 123.071 123.071 120.655 2.416 RESID 11 (E): HA 3.686 3.686 3.874 -0.188 RESID 11 (E): C 177.984 177.984 178.112 -0.128 RESID 11 (E): CA 59.651 59.651 59.584 0.067 RESID 11 (E): CB 29.819 29.819 28.882 0.937 RESID 11 (E): H 8.692 8.692 8.795 -0.103 RESID 12 (Q): N 116.079 116.079 116.601 -0.522 RESID 12 (Q): HA 3.979 3.979 4.154 -0.175 RESID 12 (Q): C 177.579 177.579 177.198 0.381 RESID 12 (Q): CA 58.526 58.526 58.221 0.305 RESID 12 (Q): CB 28.112 28.112 28.186 -0.074 RESID 12 (Q): H 8.647 8.647 8.386 0.261 RESID 13 (L): N 116.530 116.530 117.640 -1.110 RESID 13 (L): HA 4.264 4.264 4.294 -0.030 RESID 13 (L): C 177.080 177.080 177.812 -0.732 RESID 13 (L): CA 55.945 55.945 56.453 -0.508 RESID 13 (L): CB 42.317 42.317 42.442 -0.125 RESID 13 (L): H 7.471 7.471 7.630 -0.159 RESID 14 (R): N 116.981 116.981 113.645 3.336 RESID 14 (R): HA 4.417 4.417 4.504 -0.087 RESID 14 (R): C 172.996 172.996 175.845 -2.849 RESID 14 (R): CA 56.067 56.067 55.789 0.278 RESID 14 (R): CB 29.944 29.944 31.169 -1.226 RESID 14 (R): H 7.576 7.576 7.509 0.067 RESID 15 (K): N 119.990 119.990 121.961 -1.971 RESID 15 (K): HA 5.198 5.198 5.170 0.028 RESID 15 (K): CA 55.301 55.301 55.236 0.065 RESID 15 (K): CB 35.888 35.888 35.595 0.293 RESID 15 (K): H 6.946 6.946 7.946 -1.000 RESID 16 (L): N 126.081 126.081 123.685 2.396 RESID 16 (L): HA 5.016 5.016 5.210 -0.194 RESID 16 (L): C 176.309 176.309 175.645 0.664 RESID 16 (L): CA 53.334 53.334 53.105 0.229 RESID 16 (L): CB 45.062 45.062 45.667 -0.605 RESID 16 (L): H 9.605 9.605 9.051 0.554 RESID 17 (F): N 123.569 123.569 124.887 -1.318 RESID 17 (F): HA 4.585 4.585 5.165 -0.580 RESID 17 (F): C 174.362 174.362 173.993 0.369 RESID 17 (F): CA 57.153 57.153 55.969 1.184 RESID 17 (F): CB 40.603 40.603 40.908 -0.305 RESID 17 (F): H 9.023 9.023 9.354 -0.331 RESID 18 (I): N 126.932 126.932 128.206 -1.274 RESID 18 (I): HA 4.029 4.029 4.256 -0.227 RESID 18 (I): C 173.832 173.832 174.769 -0.937 RESID 18 (I): CA 59.156 59.156 58.023 1.133 RESID 18 (I): CB 36.909 36.909 36.845 0.064 RESID 18 (I): H 8.486 8.486 8.700 -0.214 RESID 19 (G): N 112.953 112.953 112.530 0.423 RESID 19 (G): C 174.426 174.426 173.655 0.771 RESID 19 (G): CA 43.611 43.611 43.084 0.527 RESID 19 (G): H 7.948 7.948 8.549 -0.601 RESID 20 (G): N 107.584 107.584 110.576 -2.992 RESID 20 (G): C 175.563 175.563 174.348 1.215 RESID 20 (G): CA 46.530 46.530 45.047 1.483 RESID 20 (G): H 8.542 8.542 8.099 0.443 RESID 21 (L): N 115.232 115.232 119.437 -4.205 RESID 21 (L): HA 4.025 4.025 4.305 -0.280 RESID 21 (L): C 179.121 179.121 176.444 2.677 RESID 21 (L): CA 54.192 54.192 54.305 -0.113 RESID 21 (L): CB 42.892 42.892 42.866 0.026 RESID 21 (L): H 7.472 7.472 8.170 -0.698 RESID 22 (S): N 114.737 114.737 114.161 0.576 RESID 22 (S): HA 4.125 4.125 4.642 -0.517 RESID 22 (S): C 177.842 177.842 175.646 2.196 RESID 22 (S): CA 57.635 57.635 56.732 0.903 RESID 22 (S): CB 63.106 63.106 65.073 -1.967 RESID 22 (S): H 9.136 9.136 8.102 1.034 RESID 23 (F): N 128.194 128.194 121.470 6.724 RESID 23 (F): HA 4.307 4.307 4.640 -0.333 RESID 23 (F): C 175.626 175.626 176.185 -0.559 RESID 23 (F): CA 60.205 60.205 59.123 1.082 RESID 23 (F): CB 37.570 37.570 39.613 -2.043 RESID 23 (F): H 9.034 9.034 9.115 -0.081 RESID 24 (E): N 116.093 116.093 115.953 0.140 RESID 24 (E): HA 4.255 4.255 4.315 -0.060 RESID 24 (E): C 177.429 177.429 175.882 1.547 RESID 24 (E): CA 56.522 56.522 55.560 0.961 RESID 24 (E): CB 29.980 29.980 30.009 -0.029 RESID 24 (E): H 8.295 8.295 8.401 -0.106 RESID 25 (T): N 118.836 118.836 119.106 -0.270 RESID 25 (T): HA 4.091 4.091 4.277 -0.186 RESID 25 (T): C 174.238 174.238 174.135 0.103 RESID 25 (T): CA 64.862 64.862 64.227 0.635 RESID 25 (T): CB 68.584 68.584 69.259 -0.675 RESID 25 (T): H 7.280 7.280 7.286 -0.006 RESID 26 (T): N 119.434 119.434 116.576 2.858 RESID 26 (T): HA 4.484 4.484 4.461 0.023 RESID 26 (T): C 174.563 174.563 174.870 -0.307 RESID 26 (T): CA 59.361 59.361 59.800 -0.438 RESID 26 (T): CB 72.727 72.727 72.050 0.677 RESID 26 (T): H 8.447 8.447 7.984 0.463 RESID 27 (D): N 120.342 120.342 120.775 -0.433 RESID 27 (D): HA 3.920 3.920 4.342 -0.422 RESID 27 (D): C 178.347 178.347 177.915 0.432 RESID 27 (D): CA 58.148 58.148 56.980 1.168 RESID 27 (D): CB 39.954 39.954 40.772 -0.818 RESID 27 (D): H 8.794 8.794 8.735 0.059 RESID 28 (E): N 116.494 116.494 118.718 -2.224 RESID 28 (E): HA 3.993 3.993 3.991 0.002 RESID 28 (E): C 178.987 178.987 178.620 0.367 RESID 28 (E): CA 60.281 60.281 59.213 1.068 RESID 28 (E): CB 29.193 29.193 29.070 0.123 RESID 28 (E): H 8.444 8.444 8.706 -0.262 RESID 29 (S): N 120.532 120.532 115.547 4.985 RESID 29 (S): HA 4.333 4.333 4.281 0.052 RESID 29 (S): C 178.125 178.125 176.839 1.286 RESID 29 (S): CA 61.720 61.720 60.746 0.974 RESID 29 (S): H 8.384 8.384 7.569 0.815 RESID 30 (L): N 126.754 126.754 123.085 3.669 RESID 30 (L): HA 4.080 4.080 4.137 -0.057 RESID 30 (L): C 178.341 178.341 177.942 0.399 RESID 30 (L): CA 58.073 58.073 57.962 0.112 RESID 30 (L): CB 42.524 42.524 41.743 0.781 RESID 30 (L): H 8.487 8.487 7.822 0.665 RESID 31 (R): N 121.192 121.192 118.887 2.305 RESID 31 (R): HA 3.863 3.863 3.894 -0.031 RESID 31 (R): C 177.765 177.765 178.361 -0.596 RESID 31 (R): CA 59.706 59.706 60.233 -0.527 RESID 31 (R): CB 30.648 30.648 30.143 0.505 RESID 31 (R): H 7.980 7.980 8.399 -0.419 RESID 32 (S): N 112.868 112.868 113.668 -0.800 RESID 32 (S): HA 4.104 4.104 4.395 -0.291 RESID 32 (S): C 176.416 176.416 176.256 0.160 RESID 32 (S): CA 61.437 61.437 61.994 -0.557 RESID 32 (S): CB 62.933 62.933 63.020 -0.087 RESID 32 (S): H 8.295 8.295 8.090 0.205 RESID 33 (H): N 115.910 115.910 120.588 -4.678 RESID 33 (H): HA 4.346 4.346 4.319 0.027 RESID 33 (H): C 177.510 177.510 177.560 -0.050 RESID 33 (H): CA 60.373 60.373 59.470 0.903 RESID 33 (H): CB 30.776 30.776 29.928 0.848 RESID 33 (H): H 7.406 7.406 7.825 -0.419 RESID 34 (F): N 113.562 113.562 118.485 -4.923 RESID 34 (F): HA 4.526 4.526 4.827 -0.301 RESID 34 (F): C 179.061 179.061 178.177 0.884 RESID 34 (F): CA 64.104 64.104 61.180 2.924 RESID 34 (F): CB 38.379 38.379 39.085 -0.706 RESID 34 (F): H 8.227 8.227 8.044 0.183 RESID 35 (E): N 124.490 124.490 120.178 4.312 RESID 35 (E): HA 4.962 4.962 4.328 0.634 RESID 35 (E): C 176.476 176.476 177.870 -1.394 RESID 35 (E): CA 57.950 57.950 58.872 -0.922 RESID 35 (E): CB 28.690 28.690 29.018 -0.328 RESID 35 (E): H 9.219 9.219 8.500 0.719 RESID 36 (Q): N 116.596 116.596 117.099 -0.503 RESID 36 (Q): HA 3.706 3.706 3.948 -0.242 RESID 36 (Q): C 176.486 176.486 177.449 -0.963 RESID 36 (Q): CA 58.206 58.206 57.720 0.486 RESID 36 (Q): CB 27.731 27.731 28.167 -0.436 RESID 36 (Q): H 7.011 7.011 7.497 -0.486 RESID 37 (W): N 114.690 114.690 117.316 -2.626 RESID 37 (W): HA 4.481 4.481 4.872 -0.391 RESID 37 (W): C 173.662 173.662 176.546 -2.884 RESID 37 (W): CA 61.557 61.557 58.493 3.064 RESID 37 (W): CB 29.074 29.074 31.408 -2.334 RESID 37 (W): H 7.017 7.017 7.850 -0.833 RESID 38 (G): N 105.060 105.060 104.931 0.129 RESID 38 (G): C 171.596 171.596 172.413 -0.817 RESID 38 (G): CA 45.545 45.545 45.586 -0.041 RESID 38 (G): H 7.294 7.294 7.771 -0.477 RESID 39 (T): N 117.179 117.179 119.985 -2.806 RESID 39 (T): HA 4.231 4.231 4.312 -0.081 RESID 39 (T): C 173.760 173.760 174.409 -0.649 RESID 39 (T): CA 62.904 62.904 63.854 -0.950 RESID 39 (T): CB 69.813 69.813 69.343 0.470 RESID 39 (T): H 8.770 8.770 8.254 0.516 RESID 40 (L): N 126.702 126.702 128.254 -1.552 RESID 40 (L): HA 4.943 4.943 4.391 0.552 RESID 40 (L): C 178.358 178.358 178.056 0.302 RESID 40 (L): CA 52.969 52.969 54.808 -1.839 RESID 40 (L): CB 41.893 41.893 42.704 -0.811 RESID 40 (L): H 8.831 8.831 8.738 0.093 RESID 41 (T): N 117.175 117.175 112.895 4.280 RESID 41 (T): HA 4.197 4.197 4.473 -0.276 RESID 41 (T): C 175.050 175.050 174.622 0.428 RESID 41 (T): CA 62.668 62.668 62.150 0.518 RESID 41 (T): CB 67.618 67.618 70.851 -3.233 RESID 41 (T): H 8.926 8.926 9.115 -0.189 RESID 42 (D): N 118.764 118.764 121.175 -2.411 RESID 42 (D): HA 4.620 4.620 4.828 -0.208 RESID 42 (D): C 174.637 174.637 173.693 0.944 RESID 42 (D): CA 54.235 54.235 54.432 -0.197 RESID 42 (D): CB 44.253 44.253 44.181 0.072 RESID 42 (D): H 7.513 7.513 8.014 -0.501 RESID 43 (C): N 123.632 123.632 121.764 1.868 RESID 43 (C): HA 4.842 4.842 5.323 -0.481 RESID 43 (C): C 171.885 171.885 172.309 -0.424 RESID 43 (C): CA 59.376 59.376 57.883 1.493 RESID 43 (C): CB 26.377 26.377 30.614 -4.237 RESID 43 (C): H 8.436 8.436 8.588 -0.152 RESID 44 (V): N 126.787 126.787 125.434 1.353 RESID 44 (V): HA 4.576 4.576 4.372 0.204 RESID 44 (V): C 173.371 173.371 173.496 -0.125 RESID 44 (V): CA 60.151 60.151 61.373 -1.222 RESID 44 (V): CB 36.424 36.424 35.971 0.453 RESID 44 (V): H 8.737 8.737 8.809 -0.072 RESID 45 (V): N 125.522 125.522 127.573 -2.051 RESID 45 (V): HA 3.711 3.711 4.106 -0.395 RESID 45 (V): C 176.674 176.674 174.386 2.288 RESID 45 (V): CA 62.509 62.509 61.943 0.566 RESID 45 (V): CB 33.175 33.175 33.510 -0.335 RESID 45 (V): H 8.269 8.269 8.600 -0.331 RESID 46 (M): N 126.833 126.833 129.008 -2.175 RESID 46 (M): HA 4.441 4.441 4.326 0.115 RESID 46 (M): C 175.413 175.413 174.867 0.546 RESID 46 (M): CA 54.852 54.852 54.268 0.584 RESID 46 (M): CB 30.454 30.454 29.541 0.913 RESID 46 (M): H 8.445 8.445 8.180 0.265 RESID 47 (R): N 120.697 120.697 123.247 -2.550 RESID 47 (R): HA 4.838 4.838 4.782 0.056 RESID 47 (R): CA 54.308 54.308 54.485 -0.177 RESID 47 (R): CB 34.048 34.048 32.458 1.590 RESID 47 (R): H 8.308 8.308 7.877 0.431 RESID 48 (D): N 125.146 125.146 122.093 3.053 RESID 48 (D): HA 4.686 4.686 4.862 -0.176 RESID 48 (D): C 176.046 176.046 176.128 -0.082 RESID 48 (D): CA 52.106 52.106 51.807 0.299 RESID 48 (D): CB 42.878 42.878 41.748 1.130 RESID 48 (D): H 8.577 8.577 8.481 0.096 RESID 49 (P): HA 4.310 4.310 4.254 0.056 RESID 49 (P): C 177.166 177.166 177.940 -0.774 RESID 49 (P): CA 64.584 64.584 64.869 -0.285 RESID 49 (P): CB 32.136 32.136 31.984 0.152 RESID 50 (N): N 115.474 115.474 116.984 -1.510 RESID 50 (N): HA 4.723 4.723 4.655 0.068 RESID 50 (N): C 176.642 176.642 176.809 -0.167 RESID 50 (N): CA 55.444 55.444 55.896 -0.452 RESID 50 (N): CB 39.455 39.455 39.443 0.012 RESID 50 (N): H 8.560 8.560 8.204 0.356 RESID 51 (T): N 108.788 108.788 112.765 -3.977 RESID 51 (T): HA 4.264 4.264 4.470 -0.206 RESID 51 (T): C 176.018 176.018 173.916 2.102 RESID 51 (T): CA 62.063 62.063 62.127 -0.064 RESID 51 (T): CB 70.768 70.768 69.990 0.778 RESID 51 (T): H 8.277 8.277 8.675 -0.398 RESID 52 (K): N 114.615 114.615 117.214 -2.599 RESID 52 (K): HA 3.917 3.917 4.010 -0.093 RESID 52 (K): C 175.376 175.376 174.788 0.588 RESID 52 (K): CA 57.902 57.902 57.029 0.873 RESID 52 (K): CB 29.293 29.293 29.819 -0.526 RESID 52 (K): H 8.091 8.091 8.160 -0.069 RESID 53 (R): N 120.395 120.395 116.134 4.261 RESID 53 (R): HA 4.169 4.169 4.330 -0.161 RESID 53 (R): C 176.619 176.619 175.700 0.919 RESID 53 (R): CA 56.233 56.233 52.983 3.250 RESID 53 (R): CB 31.045 31.045 31.852 -0.807 RESID 53 (R): H 7.847 7.847 7.431 0.416 RESID 54 (S): N 116.987 116.987 115.154 1.833 RESID 54 (S): HA 4.186 4.186 4.319 -0.133 RESID 54 (S): C 175.755 175.755 175.618 0.137 RESID 54 (S): CA 58.559 58.559 58.409 0.150 RESID 54 (S): CB 63.922 63.922 63.712 0.210 RESID 54 (S): H 8.810 8.810 7.771 1.039 RESID 55 (R): N 123.427 123.427 128.323 -4.896 RESID 55 (R): HA 4.403 4.403 4.373 0.030 RESID 55 (R): C 177.962 177.962 176.978 0.984 RESID 55 (R): CA 56.096 56.096 56.276 -0.180 RESID 55 (R): CB 31.294 31.294 30.330 0.964 RESID 55 (R): H 8.976 8.976 8.701 0.275 RESID 56 (G): N 107.308 107.308 106.787 0.521 RESID 56 (G): C 171.856 171.856 173.257 -1.401 RESID 56 (G): CA 45.669 45.669 45.297 0.372 RESID 56 (G): H 9.375 9.375 8.187 1.188 RESID 57 (F): N 112.537 112.537 115.380 -2.843 RESID 57 (F): HA 5.201 5.201 5.468 -0.267 RESID 57 (F): C 172.646 172.646 172.953 -0.307 RESID 57 (F): CA 54.918 54.918 54.735 0.183 RESID 57 (F): CB 41.743 41.743 41.037 0.706 RESID 57 (F): H 7.044 7.044 7.259 -0.215 RESID 58 (G): N 106.816 106.816 106.560 0.256 RESID 58 (G): C 169.931 169.931 171.155 -1.224 RESID 58 (G): CA 45.304 45.304 44.476 0.828 RESID 58 (G): H 8.345 8.345 8.415 -0.070 RESID 59 (F): N 115.179 115.179 115.493 -0.314 RESID 59 (F): HA 5.645 5.645 5.544 0.101 RESID 59 (F): C 174.929 174.929 174.355 0.574 RESID 59 (F): CA 56.541 56.541 56.275 0.266 RESID 59 (F): CB 43.984 43.984 43.763 0.222 RESID 59 (F): H 8.903 8.903 8.663 0.240 RESID 60 (V): N 115.310 115.310 116.607 -1.297 RESID 60 (V): HA 4.540 4.540 4.781 -0.241 RESID 60 (V): C 173.246 173.246 174.799 -1.553 RESID 60 (V): CA 59.421 59.421 60.041 -0.620 RESID 60 (V): CB 34.678 34.678 33.300 1.378 RESID 60 (V): H 8.569 8.569 8.817 -0.248 RESID 61 (T): N 120.158 120.158 123.547 -3.389 RESID 61 (T): HA 5.068 5.068 4.915 0.153 RESID 61 (T): C 173.985 173.985 174.093 -0.108 RESID 61 (T): CA 61.033 61.033 62.043 -1.010 RESID 61 (T): CB 70.114 70.114 69.719 0.395 RESID 61 (T): H 8.180 8.180 8.985 -0.805 RESID 62 (Y): N 125.280 125.280 126.945 -1.665 RESID 62 (Y): HA 5.357 5.357 4.634 0.723 RESID 62 (Y): C 176.696 176.696 177.222 -0.526 RESID 62 (Y): CA 58.297 58.297 59.081 -0.784 RESID 62 (Y): CB 42.217 42.217 39.814 2.403 RESID 62 (Y): H 8.407 8.407 9.226 -0.819 RESID 63 (A): N 121.648 121.648 123.623 -1.975 RESID 63 (A): HA 4.052 4.052 4.254 -0.202 RESID 63 (A): C 178.252 178.252 176.878 1.374 RESID 63 (A): CA 55.269 55.269 55.279 -0.010 RESID 63 (A): CB 19.068 19.068 19.467 -0.399 RESID 63 (A): H 8.749 8.749 9.055 -0.306 RESID 64 (T): N 105.238 105.238 111.520 -6.282 RESID 64 (T): HA 4.902 4.902 4.639 0.263 RESID 64 (T): C 174.667 174.667 174.762 -0.095 RESID 64 (T): CA 59.184 59.184 60.132 -0.948 RESID 64 (T): CB 73.193 73.193 72.168 1.025 RESID 64 (T): H 7.992 7.992 7.781 0.211 RESID 65 (V): N 120.939 120.939 124.809 -3.870 RESID 65 (V): HA 3.670 3.670 3.707 -0.037 RESID 65 (V): C 177.446 177.446 177.365 0.081 RESID 65 (V): CA 65.535 65.535 65.503 0.032 RESID 65 (V): CB 31.538 31.538 31.786 -0.248 RESID 65 (V): H 8.968 8.968 8.794 0.174 RESID 66 (E): N 120.818 120.818 117.810 3.008 RESID 66 (E): HA 4.045 4.045 3.977 0.068 RESID 66 (E): C 180.056 180.056 179.245 0.811 RESID 66 (E): CA 60.430 60.430 59.992 0.438 RESID 66 (E): CB 28.909 28.909 28.356 0.553 RESID 66 (E): H 8.686 8.686 8.920 -0.234 RESID 67 (E): N 120.729 120.729 117.437 3.292 RESID 67 (E): HA 3.853 3.853 4.057 -0.204 RESID 67 (E): C 177.040 177.040 178.310 -1.270 RESID 67 (E): CA 59.391 59.391 58.969 0.422 RESID 67 (E): CB 29.590 29.590 28.925 0.665 RESID 67 (E): H 7.487 7.487 7.593 -0.106 RESID 68 (V): N 118.408 118.408 119.023 -0.615 RESID 68 (V): HA 3.165 3.165 3.206 -0.041 RESID 68 (V): C 178.293 178.293 177.801 0.492 RESID 68 (V): CA 66.391 66.391 65.726 0.665 RESID 68 (V): CB 31.092 31.092 31.235 -0.143 RESID 68 (V): H 6.882 6.882 6.960 -0.078 RESID 69 (D): N 119.356 119.356 120.376 -1.020 RESID 69 (D): HA 4.128 4.128 4.210 -0.082 RESID 69 (D): C 178.765 178.765 178.067 0.698 RESID 69 (D): CA 57.394 57.394 57.761 -0.367 RESID 69 (D): CB 39.879 39.879 40.746 -0.867 RESID 69 (D): H 8.109 8.109 8.097 0.012 RESID 70 (A): N 123.031 123.031 121.010 2.021 RESID 70 (A): HA 4.070 4.070 4.015 0.055 RESID 70 (A): C 180.518 180.518 179.451 1.067 RESID 70 (A): CA 55.209 55.209 55.252 -0.043 RESID 70 (A): CB 18.104 18.104 18.251 -0.147 RESID 70 (A): H 7.736 7.736 7.815 -0.079 RESID 71 (A): N 121.446 121.446 119.618 1.828 RESID 71 (A): HA 3.034 3.034 3.859 -0.825 RESID 71 (A): C 182.248 182.248 179.627 2.621 RESID 71 (A): CA 55.251 55.251 54.547 0.704 RESID 71 (A): CB 17.976 17.976 18.375 -0.399 RESID 71 (A): H 8.101 8.101 7.106 0.995 RESID 72 (M): N 118.027 118.027 118.239 -0.212 RESID 72 (M): HA 4.430 4.430 4.176 0.254 RESID 72 (M): C 179.409 179.409 178.984 0.425 RESID 72 (M): CA 56.379 56.379 58.624 -2.245 RESID 72 (M): CB 30.498 30.498 32.094 -1.596 RESID 72 (M): H 8.681 8.681 8.331 0.350 RESID 73 (N): N 119.415 119.415 118.419 0.996 RESID 73 (N): HA 4.627 4.627 4.541 0.086 RESID 73 (N): C 175.014 175.014 176.828 -1.814 RESID 73 (N): CA 54.323 54.323 55.544 -1.221 RESID 73 (N): CB 38.468 38.468 38.383 0.084 RESID 73 (N): H 8.096 8.096 8.471 -0.375 RESID 74 (A): N 122.253 122.253 121.305 0.948 RESID 74 (A): HA 4.299 4.299 4.143 0.156 RESID 74 (A): C 175.305 175.305 177.249 -1.944 RESID 74 (A): CA 51.273 51.273 52.055 -0.782 RESID 74 (A): CB 18.922 18.922 18.582 0.340 RESID 74 (A): H 6.966 6.966 7.390 -0.424 RESID 75 (R): N 116.833 116.833 119.981 -3.148 RESID 75 (R): HA 3.608 3.608 4.080 -0.472 RESID 75 (R): CA 55.086 55.086 54.990 0.096 RESID 75 (R): CB 30.199 30.199 29.839 0.360 RESID 75 (R): H 6.749 6.749 7.152 -0.403 RESID 76 (P): HA 4.434 4.434 4.557 -0.123 RESID 76 (P): C 175.590 175.590 175.509 0.081 RESID 76 (P): CA 61.614 61.614 62.696 -1.082 RESID 76 (P): CB 34.982 34.982 33.480 1.502 RESID 77 (H): N 122.039 122.039 118.266 3.773 RESID 77 (H): HA 4.559 4.559 4.945 -0.386 RESID 77 (H): C 173.137 173.137 174.065 -0.928 RESID 77 (H): CA 56.231 56.231 55.675 0.555 RESID 77 (H): CB 32.909 32.909 34.041 -1.133 RESID 77 (H): H 9.384 9.384 8.404 0.980 RESID 78 (K): N 125.607 125.607 123.573 2.034 RESID 78 (K): HA 4.939 4.939 5.072 -0.133 RESID 78 (K): C 174.858 174.858 174.331 0.527 RESID 78 (K): CA 54.755 54.755 55.487 -0.732 RESID 78 (K): CB 33.475 33.475 34.554 -1.079 RESID 78 (K): H 8.485 8.485 8.582 -0.097 RESID 79 (V): N 124.596 124.596 124.627 -0.031 RESID 79 (V): HA 3.955 3.955 4.247 -0.292 RESID 79 (V): C 176.295 176.295 175.021 1.274 RESID 79 (V): CA 60.737 60.737 60.529 0.208 RESID 79 (V): CB 33.249 33.249 35.147 -1.898 RESID 79 (V): H 8.581 8.581 8.195 0.386 RESID 80 (D): N 128.668 128.668 125.627 3.041 RESID 80 (D): HA 4.228 4.228 4.334 -0.106 RESID 80 (D): C 175.744 175.744 176.185 -0.441 RESID 80 (D): CA 55.882 55.882 54.973 0.909 RESID 80 (D): CB 39.692 39.692 40.298 -0.606 RESID 80 (D): H 9.553 9.553 8.998 0.555 RESID 81 (G): N 101.527 101.527 102.030 -0.503 RESID 81 (G): C 173.560 173.560 173.688 -0.128 RESID 81 (G): CA 45.445 45.445 45.425 0.020 RESID 81 (G): H 8.488 8.488 8.296 0.192 RESID 82 (R): N 120.493 120.493 119.699 0.794 RESID 82 (R): HA 4.640 4.640 4.656 -0.016 RESID 82 (R): C 174.512 174.512 174.513 -0.001 RESID 82 (R): CA 53.161 53.161 54.261 -1.100 RESID 82 (R): CB 32.507 32.507 33.393 -0.886 RESID 82 (R): H 7.555 7.555 7.541 0.014 RESID 83 (V): N 124.855 124.855 126.284 -1.429 RESID 83 (V): HA 4.501 4.501 4.404 0.097 RESID 83 (V): C 176.701 176.701 174.815 1.886 RESID 83 (V): CA 63.290 63.290 61.603 1.687 RESID 83 (V): CB 30.867 30.867 32.338 -1.471 RESID 83 (V): H 8.633 8.633 8.616 0.017 RESID 84 (V): N 122.944 122.944 124.835 -1.891 RESID 84 (V): HA 4.667 4.667 4.968 -0.301 RESID 84 (V): C 174.969 174.969 174.467 0.502 RESID 84 (V): CA 59.499 59.499 59.525 -0.026 RESID 84 (V): CB 32.761 32.761 34.724 -1.963 RESID 84 (V): H 8.391 8.391 8.530 -0.139 RESID 85 (E): N 120.907 120.907 122.680 -1.773 RESID 85 (E): HA 5.087 5.087 4.935 0.152 RESID 85 (E): CA 52.949 52.949 52.774 0.175 RESID 85 (E): CB 31.367 31.367 32.162 -0.795 RESID 85 (E): H 8.681 8.681 8.929 -0.248 RESID 86 (P): HA 5.383 5.383 4.982 0.401 RESID 86 (P): C 175.908 175.908 176.341 -0.433 RESID 86 (P): CA 61.444 61.444 62.574 -1.130 RESID 86 (P): CB 32.657 32.657 32.400 0.257 RESID 87 (K): N 121.252 121.252 120.894 0.358 RESID 87 (K): HA 4.688 4.688 5.106 -0.418 RESID 87 (K): C 175.676 175.676 176.014 -0.338 RESID 87 (K): CA 55.101 55.101 54.401 0.700 RESID 87 (K): CB 36.608 36.608 37.023 -0.415 RESID 87 (K): H 9.397 9.397 8.903 0.494 RESID 88 (R): N 123.272 123.272 120.897 2.375 RESID 88 (R): HA 4.375 4.375 4.723 -0.348 RESID 88 (R): C 177.011 177.011 176.240 0.771 RESID 88 (R): CA 57.209 57.209 54.623 2.586 RESID 88 (R): CB 30.452 30.452 31.604 -1.151 RESID 88 (R): H 8.940 8.940 9.066 -0.126 RESID 89 (A): N 126.260 126.260 130.507 -4.247 RESID 89 (A): HA 4.259 4.259 4.641 -0.382 RESID 89 (A): C 177.452 177.452 176.603 0.849 RESID 89 (A): CA 53.712 53.712 51.746 1.966 RESID 89 (A): CB 18.824 18.824 18.305 0.519 RESID 89 (A): H 8.424 8.424 8.234 0.190 RESID 90 (V): N 115.835 115.835 122.902 -7.067 RESID 90 (V): HA 4.182 4.182 4.036 0.146 RESID 90 (V): C 175.397 175.397 177.117 -1.720 RESID 90 (V): CA 61.516 61.516 61.843 -0.327 RESID 90 (V): CB 33.448 33.448 32.534 0.914 RESID 90 (V): H 7.892 7.892 7.691 0.201 RESID 91 (S): N 119.224 119.224 118.967 0.257 RESID 91 (S): HA 4.420 4.420 4.253 0.167 RESID 91 (S): CA 57.888 57.888 59.150 -1.262 RESID 91 (S): CB 63.788 63.788 63.880 -0.092 RESID 91 (S): H 8.327 8.327 8.769 -0.442 RESID 92 (R): HA 4.231 4.231 4.132 0.099 RESID 92 (R): C 176.651 176.651 178.518 -1.867 RESID 92 (R): CA 56.671 56.671 58.811 -2.140 RESID 92 (R): CB 30.776 30.776 30.154 0.622 RESID 92 (R): H 8.425 8.425 8.716 -0.291 RESID 93 (E): N 121.483 121.483 117.694 3.789 RESID 93 (E): HA 4.181 4.181 4.031 0.150 RESID 93 (E): C 176.605 176.605 177.289 -0.684 RESID 93 (E): CA 57.185 57.185 59.169 -1.984 RESID 93 (E): CB 30.015 30.015 29.017 0.998 RESID 93 (E): H 8.503 8.503 8.109 0.394 RESID 94 (D): N 121.305 121.305 118.486 2.819 RESID 94 (D): HA 4.540 4.540 4.591 -0.051 RESID 94 (D): C 176.744 176.744 178.146 -1.402 RESID 94 (D): CA 54.678 54.678 56.212 -1.534 RESID 94 (D): CB 41.183 41.183 41.348 -0.165 RESID 94 (D): H 8.229 8.229 7.758 0.471 RESID 95 (S): N 115.787 115.787 113.295 2.492 RESID 95 (S): HA 4.286 4.286 3.881 0.405 RESID 95 (S): C 174.602 174.602 175.490 -0.888 RESID 95 (S): CA 58.957 58.957 60.313 -1.357 RESID 95 (S): CB 64.524 64.524 63.070 1.454 RESID 95 (S): H 8.109 8.109 8.198 -0.089 RESID 96 (Q): N 120.796 120.796 118.424 2.372 RESID 96 (Q): HA 4.297 4.297 4.322 -0.025 RESID 96 (Q): C 175.742 175.742 175.853 -0.111 RESID 96 (Q): CA 55.721 55.721 56.373 -0.652 RESID 96 (Q): CB 29.313 29.313 29.342 -0.029 RESID 96 (Q): H 8.161 8.161 7.525 0.636 RESID 97 (R): N 122.462 122.462 119.304 3.158 RESID 97 (R): HA 4.552 4.552 4.829 -0.277 RESID 97 (R): CA 54.096 54.096 52.081 2.015 RESID 97 (R): CB 30.115 30.115 29.674 0.441 RESID 97 (R): H 8.029 8.029 7.647 0.382 RESID 98 (P): HA 4.362 4.362 4.369 -0.007 RESID 98 (P): C 177.715 177.715 177.695 0.020 RESID 98 (P): CA 63.592 63.592 63.754 -0.162 RESID 98 (P): CB 31.955 31.955 31.728 0.227 RESID 99 (G): N 109.572 109.572 111.901 -2.329 RESID 99 (G): C 174.356 174.356 174.709 -0.353 RESID 99 (G): CA 45.395 45.395 45.023 0.372 RESID 99 (G): H 8.516 8.516 8.380 0.136 RESID 100 (A): N 123.418 123.418 123.567 -0.149 RESID 100 (A): HA 4.141 4.141 4.044 0.097 RESID 100 (A): CA 53.160 53.160 53.754 -0.594 RESID 100 (A): CB 19.185 19.185 19.404 -0.219 RESID 100 (A): H 8.015 8.015 7.292 0.723 RESID 101 (H): HA 4.502 4.502 4.543 -0.041 RESID 101 (H): C 175.102 175.102 174.694 0.408 RESID 101 (H): CA 56.309 56.309 53.992 2.317 RESID 101 (H): CB 30.450 30.450 29.079 1.371 RESID 102 (L): N 122.495 122.495 119.587 2.908 RESID 102 (L): HA 4.263 4.263 4.325 -0.062 RESID 102 (L): C 177.020 177.020 176.944 0.076 RESID 102 (L): CA 54.934 54.934 54.233 0.702 RESID 102 (L): CB 42.414 42.414 43.130 -0.716 RESID 102 (L): H 7.774 7.774 6.961 0.813 RESID 103 (T): N 115.720 115.720 118.275 -2.555 RESID 103 (T): HA 4.220 4.220 4.107 0.113 RESID 103 (T): C 174.185 174.185 173.874 0.311 RESID 103 (T): CA 60.917 60.917 62.830 -1.913 RESID 103 (T): CB 69.340 69.340 67.892 1.448 RESID 103 (T): H 8.001 8.001 8.459 -0.458 RESID 104 (V): N 122.004 122.004 126.070 -4.066 RESID 104 (V): HA 4.330 4.330 4.272 0.058 RESID 104 (V): C 175.294 175.294 175.365 -0.071 RESID 104 (V): CA 61.877 61.877 61.394 0.483 RESID 104 (V): CB 34.220 34.220 32.321 1.899 RESID 104 (V): H 8.191 8.191 7.927 0.264 RESID 105 (K): N 121.406 121.406 125.306 -3.900 RESID 105 (K): HA 4.498 4.498 4.553 -0.055 RESID 105 (K): C 173.482 173.482 175.607 -2.125 RESID 105 (K): CA 56.433 56.433 55.847 0.586 RESID 105 (K): CB 33.245 33.245 33.178 0.067 RESID 105 (K): H 8.672 8.672 8.752 -0.080 RESID 106 (K): N 121.756 121.756 119.568 2.188 RESID 106 (K): HA 5.623 5.623 5.377 0.246 RESID 106 (K): C 175.153 175.153 175.442 -0.289 RESID 106 (K): CA 54.537 54.537 54.888 -0.351 RESID 106 (K): CB 37.407 37.407 35.932 1.475 RESID 106 (K): H 7.134 7.134 7.793 -0.659 RESID 107 (I): N 115.982 115.982 118.493 -2.511 RESID 107 (I): HA 5.110 5.110 5.173 -0.063 RESID 107 (I): C 174.525 174.525 173.849 0.676 RESID 107 (I): CA 59.009 59.009 59.253 -0.244 RESID 107 (I): CB 40.552 40.552 41.703 -1.151 RESID 107 (I): H 8.948 8.948 8.349 0.599 RESID 108 (F): N 124.182 124.182 124.079 0.103 RESID 108 (F): HA 4.696 4.696 4.657 0.039 RESID 108 (F): C 173.422 173.422 173.412 0.010 RESID 108 (F): CA 56.567 56.567 56.101 0.466 RESID 108 (F): CB 41.596 41.596 41.812 -0.216 RESID 108 (F): H 9.103 9.103 9.063 0.040 RESID 109 (V): N 126.956 126.956 126.428 0.528 RESID 109 (V): HA 4.497 4.497 4.799 -0.302 RESID 109 (V): C 174.097 174.097 174.187 -0.090 RESID 109 (V): CA 60.493 60.493 59.858 0.635 RESID 109 (V): CB 33.266 33.266 32.825 0.441 RESID 109 (V): H 8.338 8.338 8.154 0.184 RESID 110 (G): N 113.617 113.617 112.767 0.850 RESID 110 (G): C 174.325 174.325 173.416 0.909 RESID 110 (G): CA 44.011 44.011 43.439 0.572 RESID 110 (G): H 9.173 9.173 8.631 0.542 RESID 111 (G): N 106.411 106.411 108.861 -2.450 RESID 111 (G): CA 46.359 46.359 45.137 1.222 RESID 111 (G): H 8.221 8.221 8.466 -0.245 RESID 116 (T): HA 4.322 4.322 4.714 -0.392 RESID 116 (T): C 173.380 173.380 174.066 -0.686 RESID 116 (T): CA 63.000 63.000 62.460 0.540 RESID 117 (E): N 130.298 130.298 124.362 5.936 RESID 117 (E): HA 4.632 4.632 4.583 0.049 RESID 117 (E): C 177.632 177.632 176.557 1.075 RESID 117 (E): CA 53.853 53.853 53.953 -0.100 RESID 117 (E): CB 32.977 32.977 31.658 1.319 RESID 117 (E): H 11.190 11.190 8.087 3.103 RESID 118 (E): N 122.126 122.126 120.435 1.691 RESID 118 (E): HA 3.627 3.627 3.969 -0.342 RESID 118 (E): C 179.294 179.294 178.260 1.034 RESID 118 (E): CA 61.689 61.689 60.091 1.598 RESID 118 (E): CB 29.075 29.075 29.544 -0.469 RESID 118 (E): H 9.339 9.339 8.973 0.366 RESID 119 (H): N 113.514 113.514 115.864 -2.350 RESID 119 (H): HA 4.265 4.265 4.314 -0.049 RESID 119 (H): C 176.566 176.566 177.798 -1.232 RESID 119 (H): CA 58.917 58.917 59.679 -0.762 RESID 119 (H): CB 28.187 28.187 29.623 -1.436 RESID 119 (H): H 8.240 8.240 8.832 -0.592 RESID 120 (H): N 118.629 118.629 118.871 -0.242 RESID 120 (H): HA 4.332 4.332 4.338 -0.006 RESID 120 (H): C 179.713 179.713 177.388 2.325 RESID 120 (H): CA 60.310 60.310 58.533 1.777 RESID 120 (H): CB 32.233 32.233 30.296 1.937 RESID 120 (H): H 6.474 6.474 7.540 -1.066 RESID 121 (L): N 117.249 117.249 116.184 1.065 RESID 121 (L): HA 4.179 4.179 4.487 -0.308 RESID 121 (L): C 178.020 178.020 178.425 -0.405 RESID 121 (L): CA 57.924 57.924 57.997 -0.073 RESID 121 (L): CB 42.577 42.577 41.358 1.219 RESID 121 (L): H 7.132 7.132 7.725 -0.593 RESID 122 (R): N 121.766 121.766 120.917 0.849 RESID 122 (R): HA 3.741 3.741 4.036 -0.295 RESID 122 (R): C 177.023 177.023 177.995 -0.972 RESID 122 (R): CA 60.508 60.508 60.110 0.398 RESID 122 (R): CB 30.256 30.256 29.860 0.396 RESID 122 (R): H 8.759 8.759 9.025 -0.267 RESID 123 (D): N 116.299 116.299 117.786 -1.487 RESID 123 (D): HA 4.294 4.294 4.445 -0.151 RESID 123 (D): C 178.057 178.057 177.679 0.378 RESID 123 (D): CA 57.076 57.076 57.237 -0.161 RESID 123 (D): CB 40.572 40.572 40.832 -0.260 RESID 123 (D): H 8.423 8.423 7.871 0.552 RESID 124 (Y): N 115.172 115.172 119.478 -4.306 RESID 124 (Y): HA 4.338 4.338 4.283 0.055 RESID 124 (Y): C 177.688 177.688 177.762 -0.074 RESID 124 (Y): CA 61.660 61.660 61.126 0.534 RESID 124 (Y): CB 39.847 39.847 39.073 0.774 RESID 124 (Y): H 7.212 7.212 7.481 -0.269 RESID 125 (F): N 113.932 113.932 117.987 -4.055 RESID 125 (F): HA 4.515 4.515 4.376 0.139 RESID 125 (F): C 178.209 178.209 178.275 -0.066 RESID 125 (F): CA 63.404 63.404 61.610 1.794 RESID 125 (F): CB 38.614 38.614 38.672 -0.058 RESID 125 (F): H 8.802 8.802 9.080 -0.278 RESID 126 (E): N 120.515 120.515 118.778 1.737 RESID 126 (E): HA 4.884 4.884 4.634 0.250 RESID 126 (E): C 177.936 177.936 177.340 0.596 RESID 126 (E): CA 58.560 58.560 57.901 0.659 RESID 126 (E): CB 28.516 28.516 29.249 -0.733 RESID 126 (E): H 8.869 8.869 8.131 0.738 RESID 127 (Q): N 115.855 115.855 116.410 -0.555 RESID 127 (Q): HA 4.055 4.055 4.018 0.037 RESID 127 (Q): C 176.656 176.656 177.792 -1.136 RESID 127 (Q): CA 57.566 57.566 57.804 -0.238 RESID 127 (Q): CB 29.047 29.047 28.759 0.288 RESID 127 (Q): H 7.105 7.105 7.611 -0.506 RESID 128 (Y): N 116.626 116.626 116.736 -0.110 RESID 128 (Y): HA 4.328 4.328 4.379 -0.051 RESID 128 (Y): C 175.596 175.596 175.265 0.331 RESID 128 (Y): CA 59.492 59.492 59.532 -0.040 RESID 128 (Y): CB 39.539 39.539 39.991 -0.452 RESID 128 (Y): H 7.950 7.950 7.848 0.102 RESID 129 (G): N 107.386 107.386 102.756 4.630 RESID 129 (G): C 170.407 170.407 172.073 -1.666 RESID 129 (G): CA 44.819 44.819 45.120 -0.300 RESID 129 (G): H 7.492 7.492 7.533 -0.041 RESID 130 (K): N 117.786 117.786 121.597 -3.811 RESID 130 (K): HA 4.315 4.315 4.376 -0.061 RESID 130 (K): C 177.097 177.097 175.784 1.313 RESID 130 (K): CA 56.938 56.938 56.224 0.715 RESID 130 (K): CB 33.199 33.199 33.383 -0.184 RESID 130 (K): H 8.135 8.135 8.610 -0.475 RESID 131 (I): N 127.829 127.829 127.179 0.650 RESID 131 (I): HA 3.681 3.681 3.990 -0.309 RESID 131 (I): C 175.841 175.841 176.151 -0.310 RESID 131 (I): CA 61.625 61.625 60.712 0.913 RESID 131 (I): CB 40.441 40.441 39.300 1.141 RESID 131 (I): H 8.917 8.917 8.474 0.443 RESID 132 (E): N 128.437 128.437 126.627 1.810 RESID 132 (E): HA 4.320 4.320 4.349 -0.029 RESID 132 (E): C 176.192 176.192 176.232 -0.040 RESID 132 (E): CA 57.816 57.816 57.921 -0.105 RESID 132 (E): CB 31.670 31.670 30.934 0.736 RESID 132 (E): H 9.136 9.136 8.807 0.329 RESID 133 (V): N 115.096 115.096 117.139 -2.043 RESID 133 (V): HA 4.316 4.316 4.251 0.065 RESID 133 (V): C 172.860 172.860 173.613 -0.753 RESID 133 (V): CA 61.258 61.258 60.619 0.639 RESID 133 (V): CB 35.526 35.526 35.509 0.017 RESID 133 (V): H 7.272 7.272 7.477 -0.205 RESID 134 (I): N 126.870 126.870 124.995 1.875 RESID 134 (I): HA 4.464 4.464 4.297 0.167 RESID 134 (I): C 174.004 174.004 174.863 -0.859 RESID 134 (I): CA 60.904 60.904 60.281 0.623 RESID 134 (I): CB 40.408 40.408 39.865 0.543 RESID 134 (I): H 8.566 8.566 8.602 -0.036 RESID 135 (E): N 128.037 128.037 128.615 -0.578 RESID 135 (E): HA 4.642 4.642 4.637 0.005 RESID 135 (E): C 174.883 174.883 175.233 -0.350 RESID 135 (E): CA 54.640 54.640 55.215 -0.575 RESID 135 (E): CB 33.259 33.259 30.571 2.688 RESID 135 (E): H 9.019 9.019 8.546 0.473 RESID 136 (I): N 126.668 126.668 125.184 1.484 RESID 136 (I): HA 3.898 3.898 4.238 -0.340 RESID 136 (I): C 176.157 176.157 175.178 0.979 RESID 136 (I): CA 61.336 61.336 60.005 1.331 RESID 136 (I): CB 37.397 37.397 37.939 -0.542 RESID 136 (I): H 8.967 8.967 8.516 0.451 RESID 137 (M): N 126.115 126.115 126.893 -0.778 RESID 137 (M): HA 4.679 4.679 4.731 -0.052 RESID 137 (M): C 176.723 176.723 175.463 1.260 RESID 137 (M): CA 55.163 55.163 52.794 2.369 RESID 137 (M): CB 30.841 30.841 32.852 -2.011 RESID 137 (M): H 7.656 7.656 8.271 -0.615 RESID 138 (T): N 116.735 116.735 114.465 2.270 RESID 138 (T): HA 4.746 4.746 4.485 0.261 RESID 138 (T): C 173.642 173.642 173.983 -0.341 RESID 138 (T): CA 60.385 60.385 60.872 -0.487 RESID 138 (T): CB 72.028 72.028 70.043 1.985 RESID 138 (T): H 8.551 8.551 8.293 0.258 RESID 139 (D): N 123.899 123.899 124.094 -0.195 RESID 139 (D): HA 4.677 4.677 4.520 0.157 RESID 139 (D): CA 53.728 53.728 54.564 -0.836 RESID 139 (D): CB 42.270 42.270 42.497 -0.227 RESID 139 (D): H 8.818 8.818 8.644 0.174 RESID 140 (R): HA 4.037 4.037 4.156 -0.119 RESID 140 (R): C 177.886 177.886 177.254 0.632 RESID 140 (R): CB 29.886 29.886 30.365 -0.479 RESID 141 (G): N 107.951 107.951 107.038 0.913 RESID 141 (G): C 174.861 174.861 175.644 -0.783 RESID 141 (G): CA 46.490 46.490 46.050 0.440 RESID 141 (G): H 8.635 8.635 8.155 0.480 RESID 142 (S): N 114.044 114.044 116.266 -2.222 RESID 142 (S): HA 4.533 4.533 4.527 0.006 RESID 142 (S): C 176.080 176.080 175.179 0.901 RESID 142 (S): CA 58.429 58.429 58.660 -0.231 RESID 142 (S): CB 65.439 65.439 64.168 1.271 RESID 142 (S): H 8.034 8.034 9.002 -0.968 RESID 143 (G): N 112.348 112.348 108.806 3.542 RESID 143 (G): C 173.949 173.949 173.613 0.336 RESID 143 (G): CA 45.703 45.703 45.653 0.050 RESID 143 (G): H 8.363 8.363 7.958 0.405 RESID 144 (K): N 119.966 119.966 119.507 0.459 RESID 144 (K): HA 4.273 4.273 4.512 -0.239 RESID 144 (K): C 176.969 176.969 176.158 0.811 RESID 144 (K): CA 56.145 56.145 53.899 2.246 RESID 144 (K): CB 33.378 33.378 33.647 -0.269 RESID 144 (K): H 7.786 7.786 7.773 0.013 RESID 145 (K): N 123.668 123.668 123.163 0.505 RESID 145 (K): HA 4.187 4.187 4.327 -0.140 RESID 145 (K): C 177.498 177.498 175.741 1.757 RESID 145 (K): CA 57.392 57.392 56.591 0.801 RESID 145 (K): CB 32.577 32.577 30.711 1.866 RESID 145 (K): H 8.968 8.968 8.707 0.261 RESID 146 (R): N 119.700 119.700 119.831 -0.131 RESID 146 (R): HA 4.294 4.294 4.365 -0.071 RESID 146 (R): CA 56.365 56.365 55.114 1.251 RESID 146 (R): CB 30.786 30.786 33.405 -2.619 RESID 146 (R): H 8.095 8.095 7.969 0.126 RESID 147 (G): N 110.572 110.572 107.701 2.871 RESID 147 (G): C 173.384 173.384 172.682 0.702 RESID 147 (G): CA 45.440 45.440 45.711 -0.271 RESID 147 (G): H 8.401 8.401 9.086 -0.685 RESID 148 (F): N 114.199 114.199 116.127 -1.928 RESID 148 (F): HA 5.194 5.194 5.269 -0.075 RESID 148 (F): C 172.409 172.409 172.710 -0.301 RESID 148 (F): CA 55.282 55.282 55.683 -0.401 RESID 148 (F): CB 41.869 41.869 40.857 1.012 RESID 148 (F): H 7.255 7.255 6.935 0.320 RESID 149 (A): N 121.427 121.427 120.461 0.966 RESID 149 (A): HA 4.966 4.966 4.778 0.188 RESID 149 (A): C 174.084 174.084 174.369 -0.285 RESID 149 (A): CA 49.755 49.755 50.713 -0.958 RESID 149 (A): CB 25.094 25.094 22.699 2.395 RESID 149 (A): H 8.786 8.786 8.832 -0.046 RESID 150 (F): N 114.425 114.425 115.928 -1.503 RESID 150 (F): HA 5.874 5.874 5.468 0.406 RESID 150 (F): C 176.196 176.196 174.415 1.781 RESID 150 (F): CA 56.070 56.070 57.296 -1.226 RESID 150 (F): CB 43.251 43.251 44.434 -1.183 RESID 150 (F): H 8.689 8.689 9.028 -0.339 RESID 151 (V): N 122.489 122.489 121.013 1.476 RESID 151 (V): HA 4.375 4.375 4.490 -0.115 RESID 151 (V): C 173.932 173.932 173.705 0.227 RESID 151 (V): CA 61.454 61.454 60.887 0.567 RESID 151 (V): CB 33.869 33.869 35.784 -1.915 RESID 151 (V): H 8.559 8.559 8.471 0.088 RESID 152 (T): N 123.112 123.112 125.493 -2.381 RESID 152 (T): HA 4.995 4.995 4.870 0.125 RESID 152 (T): C 174.047 174.047 173.498 0.549 RESID 152 (T): CA 61.931 61.931 62.257 -0.326 RESID 152 (T): CB 69.689 69.689 69.697 -0.008 RESID 152 (T): H 8.723 8.723 8.745 -0.022 RESID 153 (F): N 127.746 127.746 126.313 1.433 RESID 153 (F): HA 4.840 4.840 4.636 0.204 RESID 153 (F): C 174.720 174.720 175.040 -0.320 RESID 153 (F): CA 58.098 58.098 58.296 -0.198 RESID 153 (F): CB 41.706 41.706 41.441 0.265 RESID 153 (F): H 9.368 9.368 9.074 0.294 RESID 154 (D): N 118.371 118.371 120.556 -2.185 RESID 154 (D): HA 4.486 4.486 4.585 -0.099 RESID 154 (D): C 175.668 175.668 175.499 0.169 RESID 154 (D): CA 56.114 56.114 56.497 -0.383 RESID 154 (D): CB 42.576 42.576 42.671 -0.095 RESID 154 (D): H 8.196 8.196 9.187 -0.991 RESID 155 (D): N 117.144 117.144 115.063 2.081 RESID 155 (D): HA 4.909 4.909 4.863 0.046 RESID 155 (D): C 176.392 176.392 175.774 0.618 RESID 155 (D): CA 52.615 52.615 52.131 0.484 RESID 155 (D): CB 44.471 44.471 44.057 0.414 RESID 155 (D): H 8.323 8.323 7.835 0.488 RESID 156 (H): N 121.508 121.508 119.181 2.327 RESID 156 (H): HA 4.336 4.336 4.643 -0.307 RESID 156 (H): C 176.855 176.855 176.461 0.394 RESID 156 (H): CA 58.593 58.593 57.300 1.293 RESID 156 (H): CB 29.703 29.703 30.179 -0.476 RESID 156 (H): H 8.492 8.492 8.399 0.093 RESID 157 (D): N 122.539 122.539 120.160 2.379 RESID 157 (D): HA 4.254 4.254 4.209 0.045 RESID 157 (D): C 178.233 178.233 177.891 0.342 RESID 157 (D): CA 57.047 57.047 57.705 -0.658 RESID 157 (D): CB 40.875 40.875 40.461 0.414 RESID 157 (D): H 8.345 8.345 7.962 0.383 RESID 158 (S): N 113.623 113.623 114.327 -0.704 RESID 158 (S): HA 3.899 3.899 4.053 -0.154 RESID 158 (S): C 174.750 174.750 175.738 -0.988 RESID 158 (S): CA 61.914 61.914 61.421 0.493 RESID 158 (S): CB 63.088 63.088 62.198 0.890 RESID 158 (S): H 7.424 7.424 8.295 -0.871 RESID 159 (V): N 118.448 118.448 122.486 -4.038 RESID 159 (V): HA 2.913 2.913 3.449 -0.536 RESID 159 (V): C 177.269 177.269 177.450 -0.181 RESID 159 (V): CA 66.512 66.512 66.125 0.387 RESID 159 (V): CB 31.395 31.395 31.652 -0.257 RESID 159 (V): H 6.484 6.484 6.900 -0.416 RESID 160 (D): N 119.064 119.064 120.328 -1.264 RESID 160 (D): HA 4.275 4.275 4.396 -0.121 RESID 160 (D): C 178.284 178.284 178.736 -0.452 RESID 160 (D): CA 57.798 57.798 57.200 0.598 RESID 160 (D): CB 40.288 40.288 40.475 -0.187 RESID 160 (D): H 7.663 7.663 8.498 -0.835 RESID 161 (K): N 116.568 116.568 118.959 -2.391 RESID 161 (K): HA 4.030 4.030 4.072 -0.042 RESID 161 (K): C 178.205 178.205 178.426 -0.221 RESID 161 (K): CA 58.796 58.796 59.373 -0.577 RESID 161 (K): CB 33.298 33.298 32.677 0.621 RESID 161 (K): H 7.465 7.465 7.643 -0.178 RESID 162 (I): N 119.457 119.457 117.288 2.169 RESID 162 (I): HA 3.241 3.241 3.650 -0.409 RESID 162 (I): C 179.129 179.129 177.762 1.367 RESID 162 (I): CA 65.201 65.201 64.135 1.066 RESID 162 (I): CB 39.170 39.170 38.137 1.033 RESID 162 (I): H 7.367 7.367 6.978 0.389 RESID 163 (V): N 109.705 109.705 115.940 -6.235 RESID 163 (V): HA 4.093 4.093 4.056 0.037 RESID 163 (V): C 176.685 176.685 176.582 0.103 RESID 163 (V): CA 64.137 64.137 64.440 -0.303 RESID 163 (V): CB 30.720 30.720 31.506 -0.786 RESID 163 (V): H 7.814 7.814 7.950 -0.136 RESID 164 (I): N 118.885 118.885 119.661 -0.776 RESID 164 (I): HA 3.968 3.968 3.936 0.032 RESID 164 (I): C 176.006 176.006 176.155 -0.149 RESID 164 (I): CA 63.328 63.328 63.705 -0.377 RESID 164 (I): CB 38.136 38.136 38.376 -0.240 RESID 164 (I): H 6.979 6.979 7.273 -0.294 RESID 165 (Q): N 120.509 120.509 117.404 3.105 RESID 165 (Q): HA 4.472 4.472 4.560 -0.088 RESID 165 (Q): C 174.808 174.808 175.383 -0.575 RESID 165 (Q): CA 54.743 54.743 54.984 -0.242 RESID 165 (Q): CB 30.183 30.183 29.999 0.184 RESID 165 (Q): H 7.490 7.490 7.651 -0.161 RESID 166 (K): N 122.953 122.953 120.345 2.608 RESID 166 (K): HA 3.992 3.992 4.260 -0.268 RESID 166 (K): C 175.496 175.496 175.322 0.174 RESID 166 (K): CA 59.718 59.718 57.112 2.606 RESID 166 (K): CB 33.115 33.115 33.866 -0.751 RESID 166 (K): H 8.085 8.085 8.691 -0.606 RESID 167 (Y): N 114.210 114.210 115.744 -1.534 RESID 167 (Y): HA 5.457 5.457 5.432 0.025 RESID 167 (Y): C 175.593 175.593 175.668 -0.075 RESID 167 (Y): CA 56.417 56.417 57.123 -0.706 RESID 167 (Y): CB 40.057 40.057 41.483 -1.426 RESID 167 (Y): H 7.740 7.740 7.779 -0.039 RESID 168 (H): N 122.617 122.617 121.818 0.799 RESID 168 (H): HA 4.526 4.526 5.044 -0.518 RESID 168 (H): C 174.213 174.213 174.578 -0.365 RESID 168 (H): CA 55.233 55.233 55.092 0.141 RESID 168 (H): CB 34.906 34.906 34.430 0.476 RESID 168 (H): H 9.035 9.035 9.430 -0.395 RESID 169 (T): N 121.981 121.981 120.625 1.356 RESID 169 (T): HA 4.722 4.722 4.758 -0.036 RESID 169 (T): C 172.973 172.973 173.425 -0.452 RESID 169 (T): CA 61.620 61.620 62.371 -0.751 RESID 169 (T): CB 68.692 68.692 69.011 -0.319 RESID 169 (T): H 8.784 8.784 8.538 0.246 RESID 170 (V): N 125.540 125.540 126.479 -0.939 RESID 170 (V): HA 3.751 3.751 3.837 -0.086 RESID 170 (V): C 175.997 175.997 176.090 -0.093 RESID 170 (V): CA 60.770 60.770 59.931 0.839 RESID 170 (V): CB 34.216 34.216 34.039 0.177 RESID 170 (V): H 8.268 8.268 8.718 -0.450 RESID 171 (N): N 126.811 126.811 127.110 -0.299 RESID 171 (N): HA 4.065 4.065 4.251 -0.186 RESID 171 (N): C 174.266 174.266 175.266 -1.000 RESID 171 (N): CA 53.184 53.184 53.803 -0.619 RESID 171 (N): CB 37.436 37.436 37.720 -0.284 RESID 171 (N): H 9.437 9.437 9.104 0.334 RESID 172 (G): N 100.629 100.629 103.771 -3.142 RESID 172 (G): C 173.335 173.335 173.695 -0.360 RESID 172 (G): CA 45.154 45.154 45.525 -0.371 RESID 172 (G): H 8.194 8.194 8.460 -0.266 RESID 173 (H): N 119.555 119.555 120.274 -0.719 RESID 173 (H): HA 4.860 4.860 4.744 0.116 RESID 173 (H): CA 53.723 53.723 54.355 -0.632 RESID 173 (H): CB 31.589 31.589 32.084 -0.495 RESID 173 (H): H 7.657 7.657 7.922 -0.265 RESID 174 (N): N 122.936 122.936 125.332 -2.396 RESID 174 (N): HA 4.794 4.794 4.875 -0.081 RESID 174 (N): C 174.918 174.918 174.260 0.658 RESID 174 (N): CA 53.748 53.748 53.356 0.392 RESID 174 (N): CB 38.185 38.185 38.629 -0.444 RESID 174 (N): H 8.828 8.828 8.244 0.584 RESID 175 (C): N 126.425 126.425 121.836 4.589 RESID 175 (C): HA 4.872 4.872 4.877 -0.005 RESID 175 (C): C 173.853 173.853 173.535 0.318 RESID 175 (C): CA 59.380 59.380 55.786 3.594 RESID 175 (C): CB 29.966 29.966 30.783 -0.817 RESID 175 (C): H 9.078 9.078 8.903 0.175 RESID 176 (E): N 124.488 124.488 121.193 3.295 RESID 176 (E): HA 4.661 4.661 4.609 0.052 RESID 176 (E): C 175.343 175.343 175.451 -0.108 RESID 176 (E): CA 55.296 55.296 55.563 -0.267 RESID 176 (E): CB 31.550 31.550 31.563 -0.013 RESID 176 (E): H 8.161 8.161 9.051 -0.890 RESID 177 (V): N 122.521 122.521 121.134 1.387 RESID 177 (V): HA 5.628 5.628 5.641 -0.013 RESID 177 (V): C 175.720 175.720 174.117 1.603 RESID 177 (V): CA 59.713 59.713 59.054 0.659 RESID 177 (V): CB 34.523 34.523 36.218 -1.695 RESID 177 (V): H 8.684 8.684 8.822 -0.138 RESID 178 (R): N 119.915 119.915 118.800 1.115 RESID 178 (R): HA 4.746 4.746 4.632 0.114 RESID 178 (R): C 175.689 175.689 174.629 1.060 RESID 178 (R): CA 54.212 54.212 55.084 -0.871 RESID 178 (R): CB 34.184 34.184 32.508 1.676 RESID 178 (R): H 8.701 8.701 8.294 0.407 RESID 179 (K): N 121.001 121.001 121.338 -0.337 RESID 179 (K): HA 4.098 4.098 4.224 -0.126 RESID 179 (K): C 176.026 176.026 176.135 -0.109 RESID 179 (K): CA 59.027 59.027 56.906 2.121 RESID 179 (K): CB 33.377 33.377 31.675 1.702 RESID 179 (K): H 8.990 8.990 8.652 0.338 RESID 180 (A): N 126.810 126.810 129.058 -2.248 RESID 180 (A): HA 4.565 4.565 4.735 -0.170 RESID 180 (A): C 175.318 175.318 175.445 -0.127 RESID 180 (A): CA 51.432 51.432 50.972 0.460 RESID 180 (A): CB 19.201 19.201 21.085 -1.884 RESID 180 (A): H 8.378 8.378 8.638 -0.260 RESID 181 (L): N 122.300 122.300 122.007 0.293 RESID 181 (L): HA 4.401 4.401 4.555 -0.154 RESID 181 (L): CA 54.737 54.737 53.621 1.116 RESID 181 (L): CB 43.199 43.199 43.091 0.108 RESID 181 (L): H 8.001 8.001 8.433 -0.432 RESID 182 (S): HA 4.406 4.406 4.380 0.026 RESID 182 (S): CA 58.100 58.100 57.986 0.114 RESID 182 (S): CB 64.440 64.440 64.010 0.430 RESID 183 (K): HA 4.101 4.101 4.047 0.054 RESID 183 (K): C 177.343 177.343 178.533 -1.190 RESID 183 (K): CA 57.744 57.744 58.638 -0.894 RESID 183 (K): CB 32.586 32.586 31.675 0.911 RESID 184 (Q): N 120.056 120.056 119.528 0.528 RESID 184 (Q): HA 4.167 4.167 4.474 -0.307 RESID 184 (Q): C 176.718 176.718 178.165 -1.447 RESID 184 (Q): CA 56.981 56.981 59.055 -2.074 RESID 184 (Q): CB 28.990 28.990 28.467 0.523 RESID 184 (Q): H 8.320 8.320 7.958 0.362 RESID 185 (E): N 121.610 121.610 118.771 2.839 RESID 185 (E): HA 4.132 4.132 4.123 0.009 RESID 185 (E): C 177.117 177.117 178.645 -1.528 RESID 185 (E): CA 57.234 57.234 58.379 -1.145 RESID 185 (E): CB 30.235 30.235 29.186 1.049 RESID 185 (E): H 8.143 8.143 7.809 0.334 RESID 186 (M): N 120.092 120.092 117.688 2.404 RESID 186 (M): HA 4.289 4.289 4.264 0.025 RESID 186 (M): C 176.438 176.438 178.122 -1.684 RESID 186 (M): CA 56.069 56.069 58.031 -1.962 RESID 186 (M): CB 32.847 32.847 32.940 -0.093 RESID 186 (M): H 8.195 8.195 8.088 0.107 RESID 187 (A): N 124.104 124.104 119.643 4.461 RESID 187 (A): HA 4.297 4.297 4.336 -0.039 RESID 187 (A): C 178.107 178.107 177.903 0.204 RESID 187 (A): CA 52.912 52.912 52.302 0.610 RESID 187 (A): CB 19.060 19.060 19.327 -0.267 RESID 187 (A): H 8.060 8.060 7.888 0.172 RESID 188 (S): N 114.374 114.374 111.719 2.655 RESID 188 (S): HA 4.357 4.357 4.127 0.230 RESID 188 (S): C 174.757 174.757 173.541 1.216 RESID 188 (S): CA 58.598 58.598 59.010 -0.412 RESID 188 (S): CB 63.734 63.734 61.689 2.045 RESID 188 (S): H 8.173 8.173 7.795 0.378 RESID 189 (A): N 125.637 125.637 120.460 5.177 RESID 189 (A): HA 4.246 4.246 4.496 -0.250 RESID 189 (A): CA 53.015 53.015 51.420 1.595 RESID 189 (A): CB 19.069 19.069 21.608 -2.539 RESID 189 (A): H 8.207 8.207 7.538 0.669 N HA C CA CB H RESID 6 (S): -0.839 -0.209 ----- -0.836 0.064 0.156 RESID 7 (P): ----- -0.302 1.243 0.902 -1.379 ----- RESID 8 (K): 4.020 -0.106 0.691 0.191 0.333 0.128 RESID 9 (E): -1.440 0.124 ----- -0.254 0.620 0.346 RESID 10 (P): ----- -0.094 -0.249 1.038 -0.371 ----- RESID 11 (E): 2.416 -0.188 -0.128 0.067 0.937 -0.103 RESID 12 (Q): -0.522 -0.175 0.381 0.305 -0.074 0.261 RESID 13 (L): -1.110 -0.030 -0.732 -0.508 -0.125 -0.159 RESID 14 (R): 3.336 -0.087 -2.849 0.278 -1.226 0.067 RESID 15 (K): -1.971 0.028 ----- 0.065 0.293 -1.000 RESID 16 (L): 2.396 -0.194 0.664 0.229 -0.605 0.554 RESID 17 (F): -1.318 -0.580 0.369 1.184 -0.305 -0.331 RESID 18 (I): -1.274 -0.227 -0.937 1.133 0.064 -0.214 RESID 19 (G): 0.423 ----- 0.771 0.527 ----- -0.601 RESID 20 (G): -2.992 ----- 1.215 1.483 ----- 0.443 RESID 21 (L): -4.205 -0.280 2.677 -0.113 0.026 -0.698 RESID 22 (S): 0.576 -0.517 2.196 0.903 -1.967 1.034 RESID 23 (F): 6.724 -0.333 -0.559 1.082 -2.043 -0.081 RESID 24 (E): 0.140 -0.060 1.547 0.961 -0.029 -0.106 RESID 25 (T): -0.270 -0.186 0.103 0.635 -0.675 -0.006 RESID 26 (T): 2.858 0.023 -0.307 -0.438 0.677 0.463 RESID 27 (D): -0.433 -0.422 0.432 1.168 -0.818 0.059 RESID 28 (E): -2.224 0.002 0.367 1.068 0.123 -0.262 RESID 29 (S): 4.985 0.052 1.286 0.974 ----- 0.815 RESID 30 (L): 3.669 -0.057 0.399 0.112 0.781 0.665 RESID 31 (R): 2.305 -0.031 -0.596 -0.527 0.505 -0.419 RESID 32 (S): -0.800 -0.291 0.160 -0.557 -0.087 0.205 RESID 33 (H): -4.678 0.027 -0.050 0.903 0.848 -0.419 RESID 34 (F): -4.923 -0.301 0.884 2.924 -0.706 0.183 RESID 35 (E): 4.312 0.634 -1.394 -0.922 -0.328 0.719 RESID 36 (Q): -0.503 -0.242 -0.963 0.486 -0.436 -0.486 RESID 37 (W): -2.626 -0.391 -2.884 3.064 -2.334 -0.833 RESID 38 (G): 0.129 ----- -0.817 -0.041 ----- -0.477 RESID 39 (T): -2.806 -0.081 -0.649 -0.950 0.470 0.516 RESID 40 (L): -1.552 0.552 0.302 -1.839 -0.811 0.093 RESID 41 (T): 4.280 -0.276 0.428 0.518 -3.233 -0.189 RESID 42 (D): -2.411 -0.208 0.944 -0.197 0.072 -0.501 RESID 43 (C): 1.868 -0.481 -0.424 1.493 -4.237 -0.152 RESID 44 (V): 1.353 0.204 -0.125 -1.222 0.453 -0.072 RESID 45 (V): -2.051 -0.395 2.288 0.566 -0.335 -0.331 RESID 46 (M): -2.175 0.115 0.546 0.584 0.913 0.265 RESID 47 (R): -2.550 0.056 ----- -0.177 1.590 0.431 RESID 48 (D): 3.053 -0.176 -0.082 0.299 1.130 0.096 RESID 49 (P): ----- 0.056 -0.774 -0.285 0.152 ----- RESID 50 (N): -1.510 0.068 -0.167 -0.452 0.012 0.356 RESID 51 (T): -3.977 -0.206 2.102 -0.064 0.778 -0.398 RESID 52 (K): -2.599 -0.093 0.588 0.873 -0.526 -0.069 RESID 53 (R): 4.261 -0.161 0.919 3.250 -0.807 0.416 RESID 54 (S): 1.833 -0.133 0.137 0.150 0.210 1.039 RESID 55 (R): -4.896 0.030 0.984 -0.180 0.964 0.275 RESID 56 (G): 0.521 ----- -1.401 0.372 ----- 1.188 RESID 57 (F): -2.843 -0.267 -0.307 0.183 0.706 -0.215 RESID 58 (G): 0.256 ----- -1.224 0.828 ----- -0.070 RESID 59 (F): -0.314 0.101 0.574 0.266 0.222 0.240 RESID 60 (V): -1.297 -0.241 -1.553 -0.620 1.378 -0.248 RESID 61 (T): -3.389 0.153 -0.108 -1.010 0.395 -0.805 RESID 62 (Y): -1.665 0.723 -0.526 -0.784 2.403 -0.819 RESID 63 (A): -1.975 -0.202 1.374 -0.010 -0.399 -0.306 RESID 64 (T): -6.282 0.263 -0.095 -0.948 1.025 0.211 RESID 65 (V): -3.870 -0.037 0.081 0.032 -0.248 0.174 RESID 66 (E): 3.008 0.068 0.811 0.438 0.553 -0.234 RESID 67 (E): 3.292 -0.204 -1.270 0.422 0.665 -0.106 RESID 68 (V): -0.615 -0.041 0.492 0.665 -0.143 -0.078 RESID 69 (D): -1.020 -0.082 0.698 -0.367 -0.867 0.012 RESID 70 (A): 2.021 0.055 1.067 -0.043 -0.147 -0.079 RESID 71 (A): 1.828 -0.825 2.621 0.704 -0.399 0.995 RESID 72 (M): -0.212 0.254 0.425 -2.245 -1.596 0.350 RESID 73 (N): 0.996 0.086 -1.814 -1.221 0.084 -0.375 RESID 74 (A): 0.948 0.156 -1.944 -0.782 0.340 -0.424 RESID 75 (R): -3.148 -0.472 ----- 0.096 0.360 -0.403 RESID 76 (P): ----- -0.123 0.081 -1.082 1.502 ----- RESID 77 (H): 3.773 -0.386 -0.928 0.555 -1.133 0.980 RESID 78 (K): 2.034 -0.133 0.527 -0.732 -1.079 -0.097 RESID 79 (V): -0.031 -0.292 1.274 0.208 -1.898 0.386 RESID 80 (D): 3.041 -0.106 -0.441 0.909 -0.606 0.555 RESID 81 (G): -0.503 ----- -0.128 0.020 ----- 0.192 RESID 82 (R): 0.794 -0.016 -0.001 -1.100 -0.886 0.014 RESID 83 (V): -1.429 0.097 1.886 1.687 -1.471 0.017 RESID 84 (V): -1.891 -0.301 0.502 -0.026 -1.963 -0.139 RESID 85 (E): -1.773 0.152 ----- 0.175 -0.795 -0.248 RESID 86 (P): ----- 0.401 -0.433 -1.130 0.257 ----- RESID 87 (K): 0.358 -0.418 -0.338 0.700 -0.415 0.494 RESID 88 (R): 2.375 -0.348 0.771 2.586 -1.151 -0.126 RESID 89 (A): -4.247 -0.382 0.849 1.966 0.519 0.190 RESID 90 (V): -7.067 0.146 -1.720 -0.327 0.914 0.201 RESID 91 (S): 0.257 0.167 ----- -1.262 -0.092 -0.442 RESID 92 (R): ----- 0.099 -1.867 -2.140 0.622 -0.291 RESID 93 (E): 3.789 0.150 -0.684 -1.984 0.998 0.394 RESID 94 (D): 2.819 -0.051 -1.402 -1.534 -0.165 0.471 RESID 95 (S): 2.492 0.405 -0.888 -1.357 1.454 -0.089 RESID 96 (Q): 2.372 -0.025 -0.111 -0.652 -0.029 0.636 RESID 97 (R): 3.158 -0.277 ----- 2.015 0.441 0.382 RESID 98 (P): ----- -0.007 0.020 -0.162 0.227 ----- RESID 99 (G): -2.329 ----- -0.353 0.372 ----- 0.136 RESID 100 (A): -0.149 0.097 ----- -0.594 -0.219 0.723 RESID 101 (H): ----- -0.041 0.408 2.317 1.371 ----- RESID 102 (L): 2.908 -0.062 0.076 0.702 -0.716 0.813 RESID 103 (T): -2.555 0.113 0.311 -1.913 1.448 -0.458 RESID 104 (V): -4.066 0.058 -0.071 0.483 1.899 0.264 RESID 105 (K): -3.900 -0.055 -2.125 0.586 0.067 -0.080 RESID 106 (K): 2.188 0.246 -0.289 -0.351 1.475 -0.659 RESID 107 (I): -2.511 -0.063 0.676 -0.244 -1.151 0.599 RESID 108 (F): 0.103 0.039 0.010 0.466 -0.216 0.040 RESID 109 (V): 0.528 -0.302 -0.090 0.635 0.441 0.184 RESID 110 (G): 0.850 ----- 0.909 0.572 ----- 0.542 RESID 111 (G): -2.450 ----- ----- 1.222 ----- -0.245 RESID 116 (T): ----- -0.392 -0.686 0.540 ----- ----- RESID 117 (E): 5.936 0.049 1.075 -0.100 1.319 3.103 RESID 118 (E): 1.691 -0.342 1.034 1.598 -0.469 0.366 RESID 119 (H): -2.350 -0.049 -1.232 -0.762 -1.436 -0.592 RESID 120 (H): -0.242 -0.006 2.325 1.777 1.937 -1.066 RESID 121 (L): 1.065 -0.308 -0.405 -0.073 1.219 -0.593 RESID 122 (R): 0.849 -0.295 -0.972 0.398 0.396 -0.267 RESID 123 (D): -1.487 -0.151 0.378 -0.161 -0.260 0.552 RESID 124 (Y): -4.306 0.055 -0.074 0.534 0.774 -0.269 RESID 125 (F): -4.055 0.139 -0.066 1.794 -0.058 -0.278 RESID 126 (E): 1.737 0.250 0.596 0.659 -0.733 0.738 RESID 127 (Q): -0.555 0.037 -1.136 -0.238 0.288 -0.506 RESID 128 (Y): -0.110 -0.051 0.331 -0.040 -0.452 0.102 RESID 129 (G): 4.630 ----- -1.666 -0.300 ----- -0.041 RESID 130 (K): -3.811 -0.061 1.313 0.715 -0.184 -0.475 RESID 131 (I): 0.650 -0.309 -0.310 0.913 1.141 0.443 RESID 132 (E): 1.810 -0.029 -0.040 -0.105 0.736 0.329 RESID 133 (V): -2.043 0.065 -0.753 0.639 0.017 -0.205 RESID 134 (I): 1.875 0.167 -0.859 0.623 0.543 -0.036 RESID 135 (E): -0.578 0.005 -0.350 -0.575 2.688 0.473 RESID 136 (I): 1.484 -0.340 0.979 1.331 -0.542 0.451 RESID 137 (M): -0.778 -0.052 1.260 2.369 -2.011 -0.615 RESID 138 (T): 2.270 0.261 -0.341 -0.487 1.985 0.258 RESID 139 (D): -0.195 0.157 ----- -0.836 -0.227 0.174 RESID 140 (R): ----- -0.119 0.632 ----- -0.479 ----- RESID 141 (G): 0.913 ----- -0.783 0.440 ----- 0.480 RESID 142 (S): -2.222 0.006 0.901 -0.231 1.271 -0.968 RESID 143 (G): 3.542 ----- 0.336 0.050 ----- 0.405 RESID 144 (K): 0.459 -0.239 0.811 2.246 -0.269 0.013 RESID 145 (K): 0.505 -0.140 1.757 0.801 1.866 0.261 RESID 146 (R): -0.131 -0.071 ----- 1.251 -2.619 0.126 RESID 147 (G): 2.871 ----- 0.702 -0.271 ----- -0.685 RESID 148 (F): -1.928 -0.075 -0.301 -0.401 1.012 0.320 RESID 149 (A): 0.966 0.188 -0.285 -0.958 2.395 -0.046 RESID 150 (F): -1.503 0.406 1.781 -1.226 -1.183 -0.339 RESID 151 (V): 1.476 -0.115 0.227 0.567 -1.915 0.088 RESID 152 (T): -2.381 0.125 0.549 -0.326 -0.008 -0.022 RESID 153 (F): 1.433 0.204 -0.320 -0.198 0.265 0.294 RESID 154 (D): -2.185 -0.099 0.169 -0.383 -0.095 -0.991 RESID 155 (D): 2.081 0.046 0.618 0.484 0.414 0.488 RESID 156 (H): 2.327 -0.307 0.394 1.293 -0.476 0.093 RESID 157 (D): 2.379 0.045 0.342 -0.658 0.414 0.383 RESID 158 (S): -0.704 -0.154 -0.988 0.493 0.890 -0.871 RESID 159 (V): -4.038 -0.536 -0.181 0.387 -0.257 -0.416 RESID 160 (D): -1.264 -0.121 -0.452 0.598 -0.187 -0.835 RESID 161 (K): -2.391 -0.042 -0.221 -0.577 0.621 -0.178 RESID 162 (I): 2.169 -0.409 1.367 1.066 1.033 0.389 RESID 163 (V): -6.235 0.037 0.103 -0.303 -0.786 -0.136 RESID 164 (I): -0.776 0.032 -0.149 -0.377 -0.240 -0.294 RESID 165 (Q): 3.105 -0.088 -0.575 -0.242 0.184 -0.161 RESID 166 (K): 2.608 -0.268 0.174 2.606 -0.751 -0.606 RESID 167 (Y): -1.534 0.025 -0.075 -0.706 -1.426 -0.039 RESID 168 (H): 0.799 -0.518 -0.365 0.141 0.476 -0.395 RESID 169 (T): 1.356 -0.036 -0.452 -0.751 -0.319 0.246 RESID 170 (V): -0.939 -0.086 -0.093 0.839 0.177 -0.450 RESID 171 (N): -0.299 -0.186 -1.000 -0.619 -0.284 0.334 RESID 172 (G): -3.142 ----- -0.360 -0.371 ----- -0.266 RESID 173 (H): -0.719 0.116 ----- -0.632 -0.495 -0.265 RESID 174 (N): -2.396 -0.081 0.658 0.392 -0.444 0.584 RESID 175 (C): 4.589 -0.005 0.318 3.594 -0.817 0.175 RESID 176 (E): 3.295 0.052 -0.108 -0.267 -0.013 -0.890 RESID 177 (V): 1.387 -0.013 1.603 0.659 -1.695 -0.138 RESID 178 (R): 1.115 0.114 1.060 -0.871 1.676 0.407 RESID 179 (K): -0.337 -0.126 -0.109 2.121 1.702 0.338 RESID 180 (A): -2.248 -0.170 -0.127 0.460 -1.884 -0.260 RESID 181 (L): 0.293 -0.154 ----- 1.116 0.108 -0.432 RESID 182 (S): ----- 0.026 ----- 0.114 0.430 ----- RESID 183 (K): ----- 0.054 -1.190 -0.894 0.911 ----- RESID 184 (Q): 0.528 -0.307 -1.447 -2.074 0.523 0.362 RESID 185 (E): 2.839 0.009 -1.528 -1.145 1.049 0.334 RESID 186 (M): 2.404 0.025 -1.684 -1.962 -0.093 0.107 RESID 187 (A): 4.461 -0.039 0.204 0.610 -0.267 0.172 RESID 188 (S): 2.655 0.230 1.216 -0.412 2.045 0.378 RESID 189 (A): 5.177 -0.250 ----- 1.595 -2.539 0.669 DATA CS_STAT_INFO N RMS: 2.627 ppm Count: 169 Average Difference: -0.050 +/- 2.634 ppm DATA CS_STAT_INFO HA RMS: 0.259 ppm Count: 195 Average Difference: 0.050 +/- 0.255 ppm DATA CS_STAT_INFO C RMS: 0.992 ppm Count: 165 Average Difference: -0.053 +/- 0.994 ppm DATA CS_STAT_INFO CA RMS: 1.057 ppm Count: 180 Average Difference: -0.190 +/- 1.043 ppm DATA CS_STAT_INFO CB RMS: 1.090 ppm Count: 165 Average Difference: -0.003 +/- 1.093 ppm DATA CS_STAT_INFO HN RMS: 0.509 ppm Count: 170 Average Difference: -0.034 +/- 0.509 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 5 (E): N 122.509 122.509 121.489 1.020 RESID 5 (E): HA 4.345 4.345 4.211 0.134 RESID 5 (E): C 176.240 176.240 175.905 0.335 RESID 5 (E): CA 56.190 56.190 56.922 -0.732 RESID 5 (E): CB 30.611 30.611 29.974 0.637 RESID 5 (E): H 8.321 8.321 8.158 0.163 RESID 6 (S): N 118.728 118.728 113.447 5.281 RESID 6 (S): HA 4.342 4.342 4.216 0.126 RESID 6 (S): CA 56.305 56.305 57.898 -1.593 RESID 6 (S): CB 63.241 63.241 63.001 0.240 RESID 6 (S): H 8.349 8.349 8.052 0.297 RESID 7 (P): HA 4.427 4.427 4.595 -0.168 RESID 7 (P): C 177.027 177.027 175.914 1.113 RESID 7 (P): CA 63.271 63.271 62.853 0.417 RESID 7 (P): CB 32.111 32.111 32.963 -0.852 RESID 8 (K): N 121.819 121.819 119.728 2.091 RESID 8 (K): HA 4.290 4.290 4.432 -0.142 RESID 8 (K): C 177.015 177.015 175.882 1.133 RESID 8 (K): CA 56.455 56.455 56.553 -0.098 RESID 8 (K): CB 33.341 33.341 33.228 0.113 RESID 8 (K): H 8.445 8.445 8.632 -0.187 RESID 9 (E): N 121.243 121.243 120.689 0.554 RESID 9 (E): HA 4.606 4.606 4.652 -0.046 RESID 9 (E): CA 54.480 54.480 53.665 0.815 RESID 9 (E): CB 29.572 29.572 29.714 -0.142 RESID 9 (E): H 8.313 8.313 7.832 0.481 RESID 10 (P): HA 4.335 4.335 4.420 -0.085 RESID 10 (P): C 177.491 177.491 177.786 -0.295 RESID 10 (P): CA 63.587 63.587 62.412 1.175 RESID 10 (P): CB 32.374 32.374 32.669 -0.294 RESID 11 (E): N 123.071 123.071 120.299 2.772 RESID 11 (E): HA 3.686 3.686 3.843 -0.157 RESID 11 (E): C 177.984 177.984 178.210 -0.226 RESID 11 (E): CA 59.651 59.651 59.611 0.040 RESID 11 (E): CB 29.819 29.819 28.933 0.886 RESID 11 (E): H 8.692 8.692 8.812 -0.120 RESID 12 (Q): N 116.079 116.079 115.700 0.379 RESID 12 (Q): HA 3.979 3.979 4.160 -0.181 RESID 12 (Q): C 177.579 177.579 177.295 0.284 RESID 12 (Q): CA 58.526 58.526 58.253 0.273 RESID 12 (Q): CB 28.112 28.112 28.294 -0.182 RESID 12 (Q): H 8.647 8.647 8.360 0.287 RESID 13 (L): N 116.530 116.530 118.474 -1.944 RESID 13 (L): HA 4.264 4.264 4.365 -0.101 RESID 13 (L): C 177.080 177.080 177.380 -0.300 RESID 13 (L): CA 55.945 55.945 56.102 -0.157 RESID 13 (L): CB 42.317 42.317 42.245 0.072 RESID 13 (L): H 7.471 7.471 7.678 -0.207 RESID 14 (R): N 116.981 116.981 114.316 2.665 RESID 14 (R): HA 4.417 4.417 4.562 -0.145 RESID 14 (R): C 172.996 172.996 175.956 -2.960 RESID 14 (R): CA 56.067 56.067 55.600 0.467 RESID 14 (R): CB 29.944 29.944 31.305 -1.361 RESID 14 (R): H 7.576 7.576 7.687 -0.111 RESID 15 (K): N 119.990 119.990 122.610 -2.620 RESID 15 (K): HA 5.198 5.198 5.078 0.120 RESID 15 (K): CA 55.301 55.301 55.890 -0.589 RESID 15 (K): CB 35.888 35.888 34.973 0.915 RESID 15 (K): H 6.946 6.946 7.923 -0.977 RESID 16 (L): N 126.081 126.081 123.292 2.789 RESID 16 (L): HA 5.016 5.016 4.916 0.100 RESID 16 (L): C 176.309 176.309 175.452 0.857 RESID 16 (L): CA 53.334 53.334 53.448 -0.114 RESID 16 (L): CB 45.062 45.062 46.121 -1.060 RESID 16 (L): H 9.605 9.605 8.867 0.738 RESID 17 (F): N 123.569 123.569 125.199 -1.630 RESID 17 (F): HA 4.585 4.585 5.151 -0.566 RESID 17 (F): C 174.362 174.362 174.156 0.206 RESID 17 (F): CA 57.153 57.153 55.893 1.260 RESID 17 (F): CB 40.603 40.603 40.735 -0.132 RESID 17 (F): H 9.023 9.023 9.120 -0.097 RESID 18 (I): N 126.932 126.932 128.553 -1.621 RESID 18 (I): HA 4.029 4.029 4.167 -0.138 RESID 18 (I): C 173.832 173.832 174.795 -0.963 RESID 18 (I): CA 59.156 59.156 58.202 0.954 RESID 18 (I): CB 36.909 36.909 36.520 0.389 RESID 18 (I): H 8.486 8.486 8.506 -0.020 RESID 19 (G): N 112.953 112.953 112.708 0.245 RESID 19 (G): C 174.426 174.426 173.717 0.709 RESID 19 (G): CA 43.611 43.611 43.133 0.478 RESID 19 (G): H 7.948 7.948 8.677 -0.729 RESID 20 (G): N 107.584 107.584 110.807 -3.223 RESID 20 (G): C 175.563 175.563 174.337 1.226 RESID 20 (G): CA 46.530 46.530 45.058 1.472 RESID 20 (G): H 8.542 8.542 8.125 0.417 RESID 21 (L): N 115.232 115.232 120.068 -4.836 RESID 21 (L): HA 4.025 4.025 4.166 -0.141 RESID 21 (L): C 179.121 179.121 176.586 2.535 RESID 21 (L): CA 54.192 54.192 54.404 -0.211 RESID 21 (L): CB 42.892 42.892 42.726 0.166 RESID 21 (L): H 7.472 7.472 7.918 -0.446 RESID 22 (S): N 114.737 114.737 115.036 -0.299 RESID 22 (S): HA 4.125 4.125 4.463 -0.338 RESID 22 (S): C 177.842 177.842 175.200 2.642 RESID 22 (S): CA 57.635 57.635 57.310 0.325 RESID 22 (S): CB 63.106 63.106 64.927 -1.821 RESID 22 (S): H 9.136 9.136 7.956 1.180 RESID 23 (F): N 128.194 128.194 118.201 9.993 RESID 23 (F): HA 4.307 4.307 4.627 -0.320 RESID 23 (F): C 175.626 175.626 176.394 -0.768 RESID 23 (F): CA 60.205 60.205 59.568 0.637 RESID 23 (F): CB 37.570 37.570 39.015 -1.445 RESID 23 (F): H 9.034 9.034 8.927 0.107 RESID 24 (E): N 116.093 116.093 116.611 -0.518 RESID 24 (E): HA 4.255 4.255 4.617 -0.362 RESID 24 (E): C 177.429 177.429 175.539 1.890 RESID 24 (E): CA 56.522 56.522 55.272 1.250 RESID 24 (E): CB 29.980 29.980 30.488 -0.508 RESID 24 (E): H 8.295 8.295 7.677 0.618 RESID 25 (T): N 118.836 118.836 118.835 0.001 RESID 25 (T): HA 4.091 4.091 4.263 -0.172 RESID 25 (T): C 174.238 174.238 173.491 0.747 RESID 25 (T): CA 64.862 64.862 63.991 0.871 RESID 25 (T): CB 68.584 68.584 69.341 -0.757 RESID 25 (T): H 7.280 7.280 7.459 -0.179 RESID 26 (T): N 119.434 119.434 115.989 3.445 RESID 26 (T): HA 4.484 4.484 4.608 -0.124 RESID 26 (T): C 174.563 174.563 174.627 -0.064 RESID 26 (T): CA 59.361 59.361 58.844 0.517 RESID 26 (T): CB 72.727 72.727 72.485 0.242 RESID 26 (T): H 8.447 8.447 8.026 0.421 RESID 27 (D): N 120.342 120.342 122.538 -2.196 RESID 27 (D): HA 3.920 3.920 4.219 -0.299 RESID 27 (D): C 178.347 178.347 178.029 0.318 RESID 27 (D): CA 58.148 58.148 57.834 0.314 RESID 27 (D): CB 39.954 39.954 40.849 -0.895 RESID 27 (D): H 8.794 8.794 8.858 -0.064 RESID 28 (E): N 116.494 116.494 116.630 -0.136 RESID 28 (E): HA 3.993 3.993 4.084 -0.091 RESID 28 (E): C 178.987 178.987 178.730 0.257 RESID 28 (E): CA 60.281 60.281 59.206 1.075 RESID 28 (E): CB 29.193 29.193 29.189 0.004 RESID 28 (E): H 8.444 8.444 8.936 -0.492 RESID 29 (S): N 120.532 120.532 116.494 4.038 RESID 29 (S): HA 4.333 4.333 4.397 -0.064 RESID 29 (S): C 178.125 178.125 176.383 1.742 RESID 29 (S): CA 61.720 61.720 61.306 0.414 RESID 29 (S): H 8.384 8.384 7.464 0.920 RESID 30 (L): N 126.754 126.754 124.600 2.154 RESID 30 (L): HA 4.080 4.080 4.178 -0.098 RESID 30 (L): C 178.341 178.341 177.866 0.475 RESID 30 (L): CA 58.073 58.073 57.912 0.161 RESID 30 (L): CB 42.524 42.524 41.813 0.711 RESID 30 (L): H 8.487 8.487 8.513 -0.026 RESID 31 (R): N 121.192 121.192 118.813 2.379 RESID 31 (R): HA 3.863 3.863 3.860 0.003 RESID 31 (R): C 177.765 177.765 178.154 -0.389 RESID 31 (R): CA 59.706 59.706 60.500 -0.794 RESID 31 (R): CB 30.648 30.648 30.045 0.603 RESID 31 (R): H 7.980 7.980 8.692 -0.712 RESID 32 (S): N 112.868 112.868 113.245 -0.377 RESID 32 (S): HA 4.104 4.104 4.413 -0.309 RESID 32 (S): C 176.416 176.416 175.734 0.682 RESID 32 (S): CA 61.437 61.437 61.420 0.017 RESID 32 (S): CB 62.933 62.933 63.047 -0.115 RESID 32 (S): H 8.295 8.295 7.879 0.416 RESID 33 (H): N 115.910 115.910 119.216 -3.306 RESID 33 (H): HA 4.346 4.346 4.421 -0.075 RESID 33 (H): C 177.510 177.510 177.964 -0.454 RESID 33 (H): CA 60.373 60.373 59.608 0.765 RESID 33 (H): CB 30.776 30.776 30.477 0.299 RESID 33 (H): H 7.406 7.406 7.621 -0.215 RESID 34 (F): N 113.562 113.562 119.244 -5.682 RESID 34 (F): HA 4.526 4.526 4.826 -0.300 RESID 34 (F): C 179.061 179.061 178.166 0.895 RESID 34 (F): CA 64.104 64.104 61.462 2.642 RESID 34 (F): CB 38.379 38.379 39.002 -0.623 RESID 34 (F): H 8.227 8.227 8.440 -0.213 RESID 35 (E): N 124.490 124.490 119.684 4.806 RESID 35 (E): HA 4.962 4.962 4.417 0.545 RESID 35 (E): C 176.476 176.476 177.357 -0.881 RESID 35 (E): CA 57.950 57.950 58.589 -0.639 RESID 35 (E): CB 28.690 28.690 29.167 -0.477 RESID 35 (E): H 9.219 9.219 8.694 0.525 RESID 36 (Q): N 116.596 116.596 116.546 0.050 RESID 36 (Q): HA 3.706 3.706 3.946 -0.240 RESID 36 (Q): C 176.486 176.486 177.185 -0.699 RESID 36 (Q): CA 58.206 58.206 57.418 0.788 RESID 36 (Q): CB 27.731 27.731 28.312 -0.581 RESID 36 (Q): H 7.011 7.011 7.456 -0.445 RESID 37 (W): N 114.690 114.690 117.339 -2.649 RESID 37 (W): HA 4.481 4.481 4.877 -0.396 RESID 37 (W): C 173.662 173.662 176.537 -2.875 RESID 37 (W): CA 61.557 61.557 58.414 3.143 RESID 37 (W): CB 29.074 29.074 31.559 -2.485 RESID 37 (W): H 7.017 7.017 7.834 -0.817 RESID 38 (G): N 105.060 105.060 104.728 0.332 RESID 38 (G): C 171.596 171.596 172.915 -1.319 RESID 38 (G): CA 45.545 45.545 45.398 0.147 RESID 38 (G): H 7.294 7.294 7.784 -0.490 RESID 39 (T): N 117.179 117.179 118.108 -0.929 RESID 39 (T): HA 4.231 4.231 4.268 -0.037 RESID 39 (T): C 173.760 173.760 174.068 -0.308 RESID 39 (T): CA 62.904 62.904 64.622 -1.718 RESID 39 (T): CB 69.813 69.813 69.486 0.328 RESID 39 (T): H 8.770 8.770 8.271 0.499 RESID 40 (L): N 126.702 126.702 125.724 0.978 RESID 40 (L): HA 4.943 4.943 4.870 0.073 RESID 40 (L): C 178.358 178.358 176.727 1.631 RESID 40 (L): CA 52.969 52.969 53.706 -0.737 RESID 40 (L): CB 41.893 41.893 43.735 -1.842 RESID 40 (L): H 8.831 8.831 8.856 -0.025 RESID 41 (T): N 117.175 117.175 116.531 0.644 RESID 41 (T): HA 4.197 4.197 4.320 -0.123 RESID 41 (T): C 175.050 175.050 174.706 0.344 RESID 41 (T): CA 62.668 62.668 62.181 0.487 RESID 41 (T): CB 67.618 67.618 69.447 -1.829 RESID 41 (T): H 8.926 8.926 8.887 0.039 RESID 42 (D): N 118.764 118.764 118.853 -0.089 RESID 42 (D): HA 4.620 4.620 4.884 -0.264 RESID 42 (D): C 174.637 174.637 173.475 1.162 RESID 42 (D): CA 54.235 54.235 53.866 0.369 RESID 42 (D): CB 44.253 44.253 44.489 -0.236 RESID 42 (D): H 7.513 7.513 7.701 -0.188 RESID 43 (C): N 123.632 123.632 122.634 0.998 RESID 43 (C): HA 4.842 4.842 5.267 -0.425 RESID 43 (C): C 171.885 171.885 172.163 -0.278 RESID 43 (C): CA 59.376 59.376 58.260 1.116 RESID 43 (C): CB 26.377 26.377 30.953 -4.576 RESID 43 (C): H 8.436 8.436 8.542 -0.106 RESID 44 (V): N 126.787 126.787 125.981 0.806 RESID 44 (V): HA 4.576 4.576 4.414 0.162 RESID 44 (V): C 173.371 173.371 173.473 -0.102 RESID 44 (V): CA 60.151 60.151 61.009 -0.858 RESID 44 (V): CB 36.424 36.424 36.113 0.311 RESID 44 (V): H 8.737 8.737 8.738 -0.001 RESID 45 (V): N 125.522 125.522 128.203 -2.681 RESID 45 (V): HA 3.711 3.711 4.017 -0.306 RESID 45 (V): C 176.674 176.674 175.221 1.453 RESID 45 (V): CA 62.509 62.509 62.255 0.254 RESID 45 (V): CB 33.175 33.175 32.457 0.718 RESID 45 (V): H 8.269 8.269 8.368 -0.099 RESID 46 (M): N 126.833 126.833 126.567 0.266 RESID 46 (M): HA 4.441 4.441 4.403 0.038 RESID 46 (M): C 175.413 175.413 175.325 0.088 RESID 46 (M): CA 54.852 54.852 55.564 -0.712 RESID 46 (M): CB 30.454 30.454 31.981 -1.527 RESID 46 (M): H 8.445 8.445 8.201 0.244 RESID 47 (R): N 120.697 120.697 121.290 -0.593 RESID 47 (R): HA 4.838 4.838 4.929 -0.091 RESID 47 (R): CA 54.308 54.308 54.375 -0.067 RESID 47 (R): CB 34.048 34.048 34.594 -0.546 RESID 47 (R): H 8.308 8.308 8.015 0.293 RESID 48 (D): N 125.146 125.146 122.632 2.514 RESID 48 (D): HA 4.686 4.686 4.822 -0.136 RESID 48 (D): C 176.046 176.046 176.187 -0.141 RESID 48 (D): CA 52.106 52.106 52.537 -0.431 RESID 48 (D): CB 42.878 42.878 42.094 0.784 RESID 48 (D): H 8.577 8.577 8.600 -0.023 RESID 49 (P): HA 4.310 4.310 4.268 0.042 RESID 49 (P): C 177.166 177.166 178.119 -0.953 RESID 49 (P): CA 64.584 64.584 64.962 -0.378 RESID 49 (P): CB 32.136 32.136 32.202 -0.066 RESID 50 (N): N 115.474 115.474 117.772 -2.298 RESID 50 (N): HA 4.723 4.723 4.678 0.045 RESID 50 (N): C 176.642 176.642 177.294 -0.652 RESID 50 (N): CA 55.444 55.444 55.689 -0.245 RESID 50 (N): CB 39.455 39.455 39.651 -0.196 RESID 50 (N): H 8.560 8.560 8.383 0.177 RESID 51 (T): N 108.788 108.788 113.758 -4.970 RESID 51 (T): HA 4.264 4.264 4.426 -0.162 RESID 51 (T): C 176.018 176.018 173.955 2.063 RESID 51 (T): CA 62.063 62.063 62.705 -0.642 RESID 51 (T): CB 70.768 70.768 69.855 0.913 RESID 51 (T): H 8.277 8.277 8.899 -0.622 RESID 52 (K): N 114.615 114.615 117.220 -2.605 RESID 52 (K): HA 3.917 3.917 4.065 -0.148 RESID 52 (K): C 175.376 175.376 175.093 0.283 RESID 52 (K): CA 57.902 57.902 56.860 1.042 RESID 52 (K): CB 29.293 29.293 30.115 -0.822 RESID 52 (K): H 8.091 8.091 7.938 0.153 RESID 53 (R): N 120.395 120.395 116.622 3.773 RESID 53 (R): HA 4.169 4.169 4.631 -0.462 RESID 53 (R): C 176.619 176.619 176.490 0.129 RESID 53 (R): CA 56.233 56.233 53.482 2.751 RESID 53 (R): CB 31.045 31.045 31.924 -0.879 RESID 53 (R): H 7.847 7.847 7.545 0.302 RESID 54 (S): N 116.987 116.987 115.885 1.102 RESID 54 (S): HA 4.186 4.186 4.502 -0.316 RESID 54 (S): C 175.755 175.755 175.745 0.010 RESID 54 (S): CA 58.559 58.559 58.517 0.041 RESID 54 (S): CB 63.922 63.922 63.892 0.030 RESID 54 (S): H 8.810 8.810 8.184 0.626 RESID 55 (R): N 123.427 123.427 127.729 -4.302 RESID 55 (R): HA 4.403 4.403 4.241 0.162 RESID 55 (R): C 177.962 177.962 176.633 1.329 RESID 55 (R): CA 56.096 56.096 55.794 0.302 RESID 55 (R): CB 31.294 31.294 29.976 1.318 RESID 55 (R): H 8.976 8.976 8.725 0.251 RESID 56 (G): N 107.308 107.308 106.863 0.445 RESID 56 (G): C 171.856 171.856 173.425 -1.569 RESID 56 (G): CA 45.669 45.669 45.320 0.349 RESID 56 (G): H 9.375 9.375 7.903 1.472 RESID 57 (F): N 112.537 112.537 114.576 -2.039 RESID 57 (F): HA 5.201 5.201 5.328 -0.127 RESID 57 (F): C 172.646 172.646 172.919 -0.273 RESID 57 (F): CA 54.918 54.918 55.108 -0.190 RESID 57 (F): CB 41.743 41.743 40.769 0.974 RESID 57 (F): H 7.044 7.044 7.027 0.017 RESID 58 (G): N 106.816 106.816 106.382 0.434 RESID 58 (G): C 169.931 169.931 171.195 -1.264 RESID 58 (G): CA 45.304 45.304 44.602 0.702 RESID 58 (G): H 8.345 8.345 8.258 0.087 RESID 59 (F): N 115.179 115.179 115.601 -0.422 RESID 59 (F): HA 5.645 5.645 5.555 0.090 RESID 59 (F): C 174.929 174.929 174.246 0.683 RESID 59 (F): CA 56.541 56.541 56.402 0.139 RESID 59 (F): CB 43.984 43.984 43.885 0.099 RESID 59 (F): H 8.903 8.903 8.666 0.237 RESID 60 (V): N 115.310 115.310 116.420 -1.110 RESID 60 (V): HA 4.540 4.540 4.700 -0.160 RESID 60 (V): C 173.246 173.246 175.234 -1.988 RESID 60 (V): CA 59.421 59.421 60.434 -1.013 RESID 60 (V): CB 34.678 34.678 33.713 0.965 RESID 60 (V): H 8.569 8.569 8.904 -0.335 RESID 61 (T): N 120.158 120.158 123.300 -3.142 RESID 61 (T): HA 5.068 5.068 4.799 0.269 RESID 61 (T): C 173.985 173.985 173.832 0.153 RESID 61 (T): CA 61.033 61.033 61.798 -0.765 RESID 61 (T): CB 70.114 70.114 69.222 0.892 RESID 61 (T): H 8.180 8.180 8.911 -0.731 RESID 62 (Y): N 125.280 125.280 127.147 -1.867 RESID 62 (Y): HA 5.357 5.357 4.802 0.555 RESID 62 (Y): C 176.696 176.696 176.250 0.446 RESID 62 (Y): CA 58.297 58.297 58.833 -0.536 RESID 62 (Y): CB 42.217 42.217 40.038 2.179 RESID 62 (Y): H 8.407 8.407 9.068 -0.661 RESID 63 (A): N 121.648 121.648 122.364 -0.716 RESID 63 (A): HA 4.052 4.052 4.347 -0.295 RESID 63 (A): C 178.252 178.252 176.870 1.382 RESID 63 (A): CA 55.269 55.269 54.235 1.034 RESID 63 (A): CB 19.068 19.068 19.903 -0.835 RESID 63 (A): H 8.749 8.749 8.817 -0.068 RESID 64 (T): N 105.238 105.238 111.018 -5.780 RESID 64 (T): HA 4.902 4.902 4.966 -0.064 RESID 64 (T): C 174.667 174.667 174.459 0.208 RESID 64 (T): CA 59.184 59.184 60.130 -0.947 RESID 64 (T): CB 73.193 73.193 72.716 0.477 RESID 64 (T): H 7.992 7.992 7.502 0.490 RESID 65 (V): N 120.939 120.939 122.986 -2.047 RESID 65 (V): HA 3.670 3.670 3.787 -0.117 RESID 65 (V): C 177.446 177.446 176.973 0.473 RESID 65 (V): CA 65.535 65.535 64.763 0.773 RESID 65 (V): CB 31.538 31.538 32.380 -0.842 RESID 65 (V): H 8.968 8.968 9.317 -0.349 RESID 66 (E): N 120.818 120.818 118.444 2.374 RESID 66 (E): HA 4.045 4.045 3.934 0.111 RESID 66 (E): C 180.056 180.056 178.641 1.415 RESID 66 (E): CA 60.430 60.430 60.041 0.389 RESID 66 (E): CB 28.909 28.909 28.724 0.185 RESID 66 (E): H 8.686 8.686 8.811 -0.125 RESID 67 (E): N 120.729 120.729 118.168 2.561 RESID 67 (E): HA 3.853 3.853 4.028 -0.175 RESID 67 (E): C 177.040 177.040 178.700 -1.660 RESID 67 (E): CA 59.391 59.391 58.702 0.689 RESID 67 (E): CB 29.590 29.590 28.971 0.619 RESID 67 (E): H 7.487 7.487 7.494 -0.007 RESID 68 (V): N 118.408 118.408 120.151 -1.743 RESID 68 (V): HA 3.165 3.165 3.214 -0.049 RESID 68 (V): C 178.293 178.293 177.535 0.758 RESID 68 (V): CA 66.391 66.391 66.866 -0.475 RESID 68 (V): CB 31.092 31.092 31.831 -0.739 RESID 68 (V): H 6.882 6.882 7.137 -0.255 RESID 69 (D): N 119.356 119.356 119.597 -0.241 RESID 69 (D): HA 4.128 4.128 4.232 -0.104 RESID 69 (D): C 178.765 178.765 178.106 0.659 RESID 69 (D): CA 57.394 57.394 57.724 -0.330 RESID 69 (D): CB 39.879 39.879 40.748 -0.869 RESID 69 (D): H 8.109 8.109 7.699 0.410 RESID 70 (A): N 123.031 123.031 121.222 1.809 RESID 70 (A): HA 4.070 4.070 4.170 -0.100 RESID 70 (A): C 180.518 180.518 179.445 1.073 RESID 70 (A): CA 55.209 55.209 55.042 0.167 RESID 70 (A): CB 18.104 18.104 18.342 -0.238 RESID 70 (A): H 7.736 7.736 7.651 0.085 RESID 71 (A): N 121.446 121.446 120.262 1.184 RESID 71 (A): HA 3.034 3.034 3.783 -0.749 RESID 71 (A): C 182.248 182.248 179.703 2.545 RESID 71 (A): CA 55.251 55.251 54.708 0.543 RESID 71 (A): CB 17.976 17.976 18.387 -0.412 RESID 71 (A): H 8.101 8.101 7.380 0.721 RESID 72 (M): N 118.027 118.027 116.170 1.857 RESID 72 (M): HA 4.430 4.430 4.235 0.195 RESID 72 (M): C 179.409 179.409 177.533 1.876 RESID 72 (M): CA 56.379 56.379 58.058 -1.679 RESID 72 (M): CB 30.498 30.498 32.402 -1.904 RESID 72 (M): H 8.681 8.681 8.264 0.417 RESID 73 (N): N 119.415 119.415 115.980 3.435 RESID 73 (N): HA 4.627 4.627 4.639 -0.012 RESID 73 (N): C 175.014 175.014 176.065 -1.051 RESID 73 (N): CA 54.323 54.323 54.428 -0.105 RESID 73 (N): CB 38.468 38.468 38.314 0.154 RESID 73 (N): H 8.096 8.096 8.142 -0.046 RESID 74 (A): N 122.253 122.253 121.568 0.685 RESID 74 (A): HA 4.299 4.299 4.327 -0.028 RESID 74 (A): C 175.305 175.305 176.717 -1.412 RESID 74 (A): CA 51.273 51.273 51.167 0.106 RESID 74 (A): CB 18.922 18.922 19.165 -0.243 RESID 74 (A): H 6.966 6.966 7.318 -0.352 RESID 75 (R): N 116.833 116.833 120.523 -3.690 RESID 75 (R): HA 3.608 3.608 4.009 -0.401 RESID 75 (R): CA 55.086 55.086 55.745 -0.659 RESID 75 (R): CB 30.199 30.199 30.404 -0.205 RESID 75 (R): H 6.749 6.749 7.268 -0.519 RESID 76 (P): HA 4.434 4.434 4.522 -0.088 RESID 76 (P): C 175.590 175.590 175.608 -0.018 RESID 76 (P): CA 61.614 61.614 62.475 -0.861 RESID 76 (P): CB 34.982 34.982 32.756 2.226 RESID 77 (H): N 122.039 122.039 116.691 5.348 RESID 77 (H): HA 4.559 4.559 4.900 -0.341 RESID 77 (H): C 173.137 173.137 173.591 -0.454 RESID 77 (H): CA 56.231 56.231 55.437 0.794 RESID 77 (H): CB 32.909 32.909 34.102 -1.193 RESID 77 (H): H 9.384 9.384 8.257 1.127 RESID 78 (K): N 125.607 125.607 123.186 2.421 RESID 78 (K): HA 4.939 4.939 5.272 -0.333 RESID 78 (K): C 174.858 174.858 175.102 -0.244 RESID 78 (K): CA 54.755 54.755 55.636 -0.881 RESID 78 (K): CB 33.475 33.475 34.537 -1.062 RESID 78 (K): H 8.485 8.485 8.750 -0.265 RESID 79 (V): N 124.596 124.596 125.971 -1.375 RESID 79 (V): HA 3.955 3.955 3.655 0.300 RESID 79 (V): C 176.295 176.295 175.186 1.109 RESID 79 (V): CA 60.737 60.737 61.425 -0.688 RESID 79 (V): CB 33.249 33.249 32.905 0.344 RESID 79 (V): H 8.581 8.581 8.024 0.557 RESID 80 (D): N 128.668 128.668 126.615 2.053 RESID 80 (D): HA 4.228 4.228 4.294 -0.066 RESID 80 (D): C 175.744 175.744 176.155 -0.411 RESID 80 (D): CA 55.882 55.882 54.781 1.101 RESID 80 (D): CB 39.692 39.692 40.338 -0.646 RESID 80 (D): H 9.553 9.553 9.109 0.444 RESID 81 (G): N 101.527 101.527 103.419 -1.892 RESID 81 (G): C 173.560 173.560 173.670 -0.110 RESID 81 (G): CA 45.445 45.445 45.721 -0.276 RESID 81 (G): H 8.488 8.488 8.586 -0.098 RESID 82 (R): N 120.493 120.493 119.324 1.169 RESID 82 (R): HA 4.640 4.640 4.626 0.014 RESID 82 (R): C 174.512 174.512 174.660 -0.148 RESID 82 (R): CA 53.161 53.161 54.324 -1.163 RESID 82 (R): CB 32.507 32.507 33.589 -1.082 RESID 82 (R): H 7.555 7.555 7.257 0.298 RESID 83 (V): N 124.855 124.855 126.616 -1.761 RESID 83 (V): HA 4.501 4.501 4.308 0.193 RESID 83 (V): C 176.701 176.701 175.244 1.457 RESID 83 (V): CA 63.290 63.290 62.932 0.358 RESID 83 (V): CB 30.867 30.867 31.651 -0.784 RESID 83 (V): H 8.633 8.633 8.611 0.022 RESID 84 (V): N 122.944 122.944 124.845 -1.901 RESID 84 (V): HA 4.667 4.667 4.928 -0.261 RESID 84 (V): C 174.969 174.969 174.135 0.834 RESID 84 (V): CA 59.499 59.499 59.224 0.275 RESID 84 (V): CB 32.761 32.761 34.965 -2.204 RESID 84 (V): H 8.391 8.391 8.704 -0.313 RESID 85 (E): N 120.907 120.907 123.162 -2.255 RESID 85 (E): HA 5.087 5.087 4.958 0.129 RESID 85 (E): CA 52.949 52.949 52.185 0.764 RESID 85 (E): CB 31.367 31.367 32.294 -0.927 RESID 85 (E): H 8.681 8.681 9.150 -0.469 RESID 86 (P): HA 5.383 5.383 4.699 0.684 RESID 86 (P): C 175.908 175.908 176.144 -0.236 RESID 86 (P): CA 61.444 61.444 62.978 -1.534 RESID 86 (P): CB 32.657 32.657 32.241 0.416 RESID 87 (K): N 121.252 121.252 121.938 -0.686 RESID 87 (K): HA 4.688 4.688 5.039 -0.351 RESID 87 (K): C 175.676 175.676 176.013 -0.337 RESID 87 (K): CA 55.101 55.101 53.981 1.120 RESID 87 (K): CB 36.608 36.608 36.073 0.535 RESID 87 (K): H 9.397 9.397 8.911 0.486 RESID 88 (R): N 123.272 123.272 120.131 3.141 RESID 88 (R): HA 4.375 4.375 4.391 -0.016 RESID 88 (R): C 177.011 177.011 176.121 0.890 RESID 88 (R): CA 57.209 57.209 56.208 1.001 RESID 88 (R): CB 30.452 30.452 31.158 -0.706 RESID 88 (R): H 8.940 8.940 8.846 0.094 RESID 89 (A): N 126.260 126.260 126.956 -0.696 RESID 89 (A): HA 4.259 4.259 4.801 -0.542 RESID 89 (A): C 177.452 177.452 176.266 1.186 RESID 89 (A): CA 53.712 53.712 51.012 2.700 RESID 89 (A): CB 18.824 18.824 19.285 -0.461 RESID 89 (A): H 8.424 8.424 8.120 0.304 RESID 90 (V): N 115.835 115.835 123.300 -7.465 RESID 90 (V): HA 4.182 4.182 4.053 0.129 RESID 90 (V): C 175.397 175.397 175.784 -0.387 RESID 90 (V): CA 61.516 61.516 62.324 -0.808 RESID 90 (V): CB 33.448 33.448 33.242 0.206 RESID 90 (V): H 7.892 7.892 7.961 -0.069 RESID 91 (S): N 119.224 119.224 120.281 -1.057 RESID 91 (S): HA 4.420 4.420 4.339 0.081 RESID 91 (S): CA 57.888 57.888 59.223 -1.335 RESID 91 (S): CB 63.788 63.788 63.845 -0.057 RESID 91 (S): H 8.327 8.327 8.640 -0.313 RESID 92 (R): HA 4.231 4.231 4.019 0.212 RESID 92 (R): C 176.651 176.651 176.423 0.228 RESID 92 (R): CA 56.671 56.671 57.943 -1.272 RESID 92 (R): CB 30.776 30.776 29.858 0.918 RESID 92 (R): H 8.425 8.425 8.943 -0.518 RESID 93 (E): N 121.483 121.483 116.092 5.391 RESID 93 (E): HA 4.181 4.181 4.106 0.075 RESID 93 (E): C 176.605 176.605 178.367 -1.762 RESID 93 (E): CA 57.185 57.185 58.323 -1.138 RESID 93 (E): CB 30.015 30.015 29.230 0.785 RESID 93 (E): H 8.503 8.503 8.322 0.181 RESID 94 (D): N 121.305 121.305 118.970 2.335 RESID 94 (D): HA 4.540 4.540 4.551 -0.011 RESID 94 (D): C 176.744 176.744 177.957 -1.213 RESID 94 (D): CA 54.678 54.678 55.617 -0.939 RESID 94 (D): CB 41.183 41.183 41.056 0.127 RESID 94 (D): H 8.229 8.229 7.821 0.408 RESID 95 (S): N 115.787 115.787 114.612 1.175 RESID 95 (S): HA 4.286 4.286 4.110 0.176 RESID 95 (S): C 174.602 174.602 174.761 -0.159 RESID 95 (S): CA 58.957 58.957 59.031 -0.074 RESID 95 (S): CB 64.524 64.524 62.697 1.827 RESID 95 (S): H 8.109 8.109 7.619 0.490 RESID 96 (Q): N 120.796 120.796 119.632 1.164 RESID 96 (Q): HA 4.297 4.297 4.217 0.080 RESID 96 (Q): C 175.742 175.742 176.166 -0.424 RESID 96 (Q): CA 55.721 55.721 56.379 -0.658 RESID 96 (Q): CB 29.313 29.313 29.180 0.133 RESID 96 (Q): H 8.161 8.161 7.303 0.858 RESID 97 (R): N 122.462 122.462 120.688 1.774 RESID 97 (R): HA 4.552 4.552 4.321 0.231 RESID 97 (R): CA 54.096 54.096 53.137 0.959 RESID 97 (R): CB 30.115 30.115 28.638 1.477 RESID 97 (R): H 8.029 8.029 7.368 0.661 RESID 98 (P): HA 4.362 4.362 4.294 0.068 RESID 98 (P): C 177.715 177.715 177.196 0.519 RESID 98 (P): CA 63.592 63.592 63.448 0.144 RESID 98 (P): CB 31.955 31.955 31.191 0.764 RESID 99 (G): N 109.572 109.572 113.081 -3.509 RESID 99 (G): C 174.356 174.356 175.219 -0.863 RESID 99 (G): CA 45.395 45.395 45.131 0.264 RESID 99 (G): H 8.516 8.516 8.422 0.094 RESID 100 (A): N 123.418 123.418 122.069 1.349 RESID 100 (A): HA 4.141 4.141 3.893 0.248 RESID 100 (A): CA 53.160 53.160 53.756 -0.596 RESID 100 (A): CB 19.185 19.185 18.894 0.291 RESID 100 (A): H 8.015 8.015 7.457 0.558 RESID 101 (H): HA 4.502 4.502 4.463 0.039 RESID 101 (H): C 175.102 175.102 174.554 0.548 RESID 101 (H): CA 56.309 56.309 54.430 1.879 RESID 101 (H): CB 30.450 30.450 28.336 2.114 RESID 102 (L): N 122.495 122.495 119.897 2.598 RESID 102 (L): HA 4.263 4.263 4.274 -0.011 RESID 102 (L): C 177.020 177.020 176.996 0.024 RESID 102 (L): CA 54.934 54.934 54.436 0.498 RESID 102 (L): CB 42.414 42.414 43.041 -0.627 RESID 102 (L): H 7.774 7.774 7.052 0.722 RESID 103 (T): N 115.720 115.720 117.519 -1.799 RESID 103 (T): HA 4.220 4.220 4.041 0.179 RESID 103 (T): C 174.185 174.185 173.879 0.306 RESID 103 (T): CA 60.917 60.917 62.522 -1.605 RESID 103 (T): CB 69.340 69.340 67.689 1.651 RESID 103 (T): H 8.001 8.001 8.376 -0.375 RESID 104 (V): N 122.004 122.004 125.751 -3.747 RESID 104 (V): HA 4.330 4.330 4.162 0.168 RESID 104 (V): C 175.294 175.294 175.585 -0.291 RESID 104 (V): CA 61.877 61.877 61.773 0.104 RESID 104 (V): CB 34.220 34.220 31.379 2.841 RESID 104 (V): H 8.191 8.191 7.969 0.222 RESID 105 (K): N 121.406 121.406 125.963 -4.557 RESID 105 (K): HA 4.498 4.498 4.527 -0.029 RESID 105 (K): C 173.482 173.482 175.448 -1.966 RESID 105 (K): CA 56.433 56.433 55.791 0.642 RESID 105 (K): CB 33.245 33.245 32.864 0.381 RESID 105 (K): H 8.672 8.672 8.641 0.031 RESID 106 (K): N 121.756 121.756 119.399 2.357 RESID 106 (K): HA 5.623 5.623 5.307 0.316 RESID 106 (K): C 175.153 175.153 175.185 -0.032 RESID 106 (K): CA 54.537 54.537 54.822 -0.285 RESID 106 (K): CB 37.407 37.407 36.259 1.148 RESID 106 (K): H 7.134 7.134 7.729 -0.595 RESID 107 (I): N 115.982 115.982 118.396 -2.414 RESID 107 (I): HA 5.110 5.110 5.097 0.013 RESID 107 (I): C 174.525 174.525 173.773 0.752 RESID 107 (I): CA 59.009 59.009 59.236 -0.227 RESID 107 (I): CB 40.552 40.552 41.633 -1.081 RESID 107 (I): H 8.948 8.948 8.243 0.705 RESID 108 (F): N 124.182 124.182 124.315 -0.133 RESID 108 (F): HA 4.696 4.696 4.546 0.150 RESID 108 (F): C 173.422 173.422 173.168 0.254 RESID 108 (F): CA 56.567 56.567 55.886 0.681 RESID 108 (F): CB 41.596 41.596 41.627 -0.031 RESID 108 (F): H 9.103 9.103 9.028 0.075 RESID 109 (V): N 126.956 126.956 127.693 -0.737 RESID 109 (V): HA 4.497 4.497 4.704 -0.207 RESID 109 (V): C 174.097 174.097 174.347 -0.250 RESID 109 (V): CA 60.493 60.493 60.309 0.184 RESID 109 (V): CB 33.266 33.266 32.777 0.489 RESID 109 (V): H 8.338 8.338 8.146 0.192 RESID 110 (G): N 113.617 113.617 113.411 0.206 RESID 110 (G): C 174.325 174.325 173.428 0.897 RESID 110 (G): CA 44.011 44.011 43.093 0.918 RESID 110 (G): H 9.173 9.173 8.613 0.560 RESID 111 (G): N 106.411 106.411 109.339 -2.928 RESID 111 (G): CA 46.359 46.359 45.097 1.262 RESID 111 (G): H 8.221 8.221 8.594 -0.373 RESID 116 (T): HA 4.322 4.322 4.156 0.166 RESID 116 (T): C 173.380 173.380 174.494 -1.114 RESID 116 (T): CA 63.000 63.000 62.897 0.103 RESID 117 (E): N 130.298 130.298 125.895 4.403 RESID 117 (E): HA 4.632 4.632 4.683 -0.051 RESID 117 (E): C 177.632 177.632 177.114 0.518 RESID 117 (E): CA 53.853 53.853 54.734 -0.881 RESID 117 (E): CB 32.977 32.977 32.551 0.426 RESID 117 (E): H 11.190 11.190 8.996 2.194 RESID 118 (E): N 122.126 122.126 122.447 -0.321 RESID 118 (E): HA 3.627 3.627 3.976 -0.349 RESID 118 (E): C 179.294 179.294 178.219 1.075 RESID 118 (E): CA 61.689 61.689 60.495 1.194 RESID 118 (E): CB 29.075 29.075 29.494 -0.419 RESID 118 (E): H 9.339 9.339 8.933 0.406 RESID 119 (H): N 113.514 113.514 115.049 -1.535 RESID 119 (H): HA 4.265 4.265 4.220 0.045 RESID 119 (H): C 176.566 176.566 177.755 -1.189 RESID 119 (H): CA 58.917 58.917 60.060 -1.143 RESID 119 (H): CB 28.187 28.187 29.010 -0.823 RESID 119 (H): H 8.240 8.240 8.487 -0.247 RESID 120 (H): N 118.629 118.629 118.316 0.313 RESID 120 (H): HA 4.332 4.332 4.261 0.071 RESID 120 (H): C 179.713 179.713 177.440 2.273 RESID 120 (H): CA 60.310 60.310 60.219 0.091 RESID 120 (H): CB 32.233 32.233 29.906 2.327 RESID 120 (H): H 6.474 6.474 7.442 -0.968 RESID 121 (L): N 117.249 117.249 115.949 1.300 RESID 121 (L): HA 4.179 4.179 4.427 -0.248 RESID 121 (L): C 178.020 178.020 178.468 -0.448 RESID 121 (L): CA 57.924 57.924 58.043 -0.119 RESID 121 (L): CB 42.577 42.577 41.320 1.257 RESID 121 (L): H 7.132 7.132 7.651 -0.519 RESID 122 (R): N 121.766 121.766 121.423 0.343 RESID 122 (R): HA 3.741 3.741 4.023 -0.282 RESID 122 (R): C 177.023 177.023 178.067 -1.044 RESID 122 (R): CA 60.508 60.508 59.997 0.511 RESID 122 (R): CB 30.256 30.256 29.780 0.476 RESID 122 (R): H 8.759 8.759 8.966 -0.207 RESID 123 (D): N 116.299 116.299 117.691 -1.392 RESID 123 (D): HA 4.294 4.294 4.434 -0.140 RESID 123 (D): C 178.057 178.057 178.384 -0.327 RESID 123 (D): CA 57.076 57.076 57.119 -0.043 RESID 123 (D): CB 40.572 40.572 40.871 -0.299 RESID 123 (D): H 8.423 8.423 8.012 0.411 RESID 124 (Y): N 115.172 115.172 120.187 -5.015 RESID 124 (Y): HA 4.338 4.338 4.244 0.094 RESID 124 (Y): C 177.688 177.688 177.768 -0.080 RESID 124 (Y): CA 61.660 61.660 61.288 0.372 RESID 124 (Y): CB 39.847 39.847 38.896 0.951 RESID 124 (Y): H 7.212 7.212 7.494 -0.282 RESID 125 (F): N 113.932 113.932 118.077 -4.145 RESID 125 (F): HA 4.515 4.515 4.306 0.209 RESID 125 (F): C 178.209 178.209 178.344 -0.135 RESID 125 (F): CA 63.404 63.404 61.674 1.730 RESID 125 (F): CB 38.614 38.614 38.629 -0.015 RESID 125 (F): H 8.802 8.802 9.044 -0.242 RESID 126 (E): N 120.515 120.515 118.784 1.731 RESID 126 (E): HA 4.884 4.884 4.487 0.397 RESID 126 (E): C 177.936 177.936 177.284 0.652 RESID 126 (E): CA 58.560 58.560 57.897 0.663 RESID 126 (E): CB 28.516 28.516 29.271 -0.755 RESID 126 (E): H 8.869 8.869 8.225 0.644 RESID 127 (Q): N 115.855 115.855 116.182 -0.327 RESID 127 (Q): HA 4.055 4.055 3.987 0.068 RESID 127 (Q): C 176.656 176.656 177.565 -0.909 RESID 127 (Q): CA 57.566 57.566 57.812 -0.245 RESID 127 (Q): CB 29.047 29.047 28.762 0.286 RESID 127 (Q): H 7.105 7.105 7.659 -0.554 RESID 128 (Y): N 116.626 116.626 116.373 0.253 RESID 128 (Y): HA 4.328 4.328 4.425 -0.097 RESID 128 (Y): C 175.596 175.596 175.295 0.301 RESID 128 (Y): CA 59.492 59.492 59.638 -0.146 RESID 128 (Y): CB 39.539 39.539 39.983 -0.444 RESID 128 (Y): H 7.950 7.950 7.906 0.044 RESID 129 (G): N 107.386 107.386 102.330 5.056 RESID 129 (G): C 170.407 170.407 171.879 -1.472 RESID 129 (G): CA 44.819 44.819 45.146 -0.327 RESID 129 (G): H 7.492 7.492 7.539 -0.047 RESID 130 (K): N 117.786 117.786 120.439 -2.653 RESID 130 (K): HA 4.315 4.315 4.387 -0.072 RESID 130 (K): C 177.097 177.097 175.323 1.774 RESID 130 (K): CA 56.938 56.938 56.136 0.802 RESID 130 (K): CB 33.199 33.199 33.434 -0.235 RESID 130 (K): H 8.135 8.135 8.531 -0.396 RESID 131 (I): N 127.829 127.829 125.628 2.201 RESID 131 (I): HA 3.681 3.681 3.871 -0.190 RESID 131 (I): C 175.841 175.841 175.798 0.043 RESID 131 (I): CA 61.625 61.625 60.207 1.418 RESID 131 (I): CB 40.441 40.441 40.051 0.390 RESID 131 (I): H 8.917 8.917 8.402 0.515 RESID 132 (E): N 128.437 128.437 127.350 1.087 RESID 132 (E): HA 4.320 4.320 4.294 0.026 RESID 132 (E): C 176.192 176.192 175.737 0.455 RESID 132 (E): CA 57.816 57.816 58.187 -0.370 RESID 132 (E): CB 31.670 31.670 31.130 0.541 RESID 132 (E): H 9.136 9.136 8.745 0.391 RESID 133 (V): N 115.096 115.096 116.788 -1.692 RESID 133 (V): HA 4.316 4.316 4.225 0.091 RESID 133 (V): C 172.860 172.860 173.643 -0.783 RESID 133 (V): CA 61.258 61.258 61.254 0.004 RESID 133 (V): CB 35.526 35.526 35.285 0.241 RESID 133 (V): H 7.272 7.272 7.482 -0.210 RESID 134 (I): N 126.870 126.870 125.007 1.863 RESID 134 (I): HA 4.464 4.464 4.404 0.060 RESID 134 (I): C 174.004 174.004 174.835 -0.831 RESID 134 (I): CA 60.904 60.904 60.547 0.356 RESID 134 (I): CB 40.408 40.408 39.601 0.807 RESID 134 (I): H 8.566 8.566 8.448 0.118 RESID 135 (E): N 128.037 128.037 128.644 -0.607 RESID 135 (E): HA 4.642 4.642 4.683 -0.041 RESID 135 (E): C 174.883 174.883 175.270 -0.387 RESID 135 (E): CA 54.640 54.640 55.200 -0.560 RESID 135 (E): CB 33.259 33.259 30.751 2.508 RESID 135 (E): H 9.019 9.019 8.798 0.221 RESID 136 (I): N 126.668 126.668 125.804 0.864 RESID 136 (I): HA 3.898 3.898 4.329 -0.431 RESID 136 (I): C 176.157 176.157 175.043 1.114 RESID 136 (I): CA 61.336 61.336 59.797 1.540 RESID 136 (I): CB 37.397 37.397 37.706 -0.309 RESID 136 (I): H 8.967 8.967 8.670 0.297 RESID 137 (M): N 126.115 126.115 128.901 -2.786 RESID 137 (M): HA 4.679 4.679 4.770 -0.091 RESID 137 (M): C 176.723 176.723 175.241 1.482 RESID 137 (M): CA 55.163 55.163 53.259 1.904 RESID 137 (M): CB 30.841 30.841 30.914 -0.073 RESID 137 (M): H 7.656 7.656 8.570 -0.914 RESID 138 (T): N 116.735 116.735 115.627 1.108 RESID 138 (T): HA 4.746 4.746 4.915 -0.169 RESID 138 (T): C 173.642 173.642 173.926 -0.284 RESID 138 (T): CA 60.385 60.385 59.994 0.391 RESID 138 (T): CB 72.028 72.028 71.924 0.104 RESID 138 (T): H 8.551 8.551 8.244 0.307 RESID 139 (D): N 123.899 123.899 121.158 2.741 RESID 139 (D): HA 4.677 4.677 4.872 -0.195 RESID 139 (D): CA 53.728 53.728 52.841 0.887 RESID 139 (D): CB 42.270 42.270 43.541 -1.271 RESID 139 (D): H 8.818 8.818 8.456 0.362 RESID 140 (R): HA 4.037 4.037 4.154 -0.117 RESID 140 (R): C 177.886 177.886 177.379 0.507 RESID 140 (R): CB 29.886 29.886 30.185 -0.299 RESID 141 (G): N 107.951 107.951 107.535 0.416 RESID 141 (G): C 174.861 174.861 175.982 -1.121 RESID 141 (G): CA 46.490 46.490 45.802 0.688 RESID 141 (G): H 8.635 8.635 8.080 0.555 RESID 142 (S): N 114.044 114.044 116.454 -2.410 RESID 142 (S): HA 4.533 4.533 4.483 0.050 RESID 142 (S): C 176.080 176.080 175.862 0.218 RESID 142 (S): CA 58.429 58.429 58.491 -0.062 RESID 142 (S): CB 65.439 65.439 64.981 0.458 RESID 142 (S): H 8.034 8.034 8.924 -0.890 RESID 143 (G): N 112.348 112.348 110.946 1.402 RESID 143 (G): C 173.949 173.949 173.775 0.174 RESID 143 (G): CA 45.703 45.703 45.430 0.273 RESID 143 (G): H 8.363 8.363 7.935 0.428 RESID 144 (K): N 119.966 119.966 121.354 -1.388 RESID 144 (K): HA 4.273 4.273 4.485 -0.212 RESID 144 (K): C 176.969 176.969 176.648 0.321 RESID 144 (K): CA 56.145 56.145 53.994 2.151 RESID 144 (K): CB 33.378 33.378 33.032 0.346 RESID 144 (K): H 7.786 7.786 7.470 0.316 RESID 145 (K): N 123.668 123.668 124.054 -0.386 RESID 145 (K): HA 4.187 4.187 4.292 -0.105 RESID 145 (K): C 177.498 177.498 177.350 0.148 RESID 145 (K): CA 57.392 57.392 57.012 0.380 RESID 145 (K): CB 32.577 32.577 32.917 -0.340 RESID 145 (K): H 8.968 8.968 8.628 0.340 RESID 146 (R): N 119.700 119.700 124.986 -5.286 RESID 146 (R): HA 4.294 4.294 4.185 0.109 RESID 146 (R): CA 56.365 56.365 56.196 0.169 RESID 146 (R): CB 30.786 30.786 29.682 1.104 RESID 146 (R): H 8.095 8.095 8.854 -0.759 RESID 147 (G): N 110.572 110.572 106.633 3.939 RESID 147 (G): C 173.384 173.384 173.634 -0.250 RESID 147 (G): CA 45.440 45.440 45.162 0.278 RESID 147 (G): H 8.401 8.401 8.523 -0.122 RESID 148 (F): N 114.199 114.199 114.531 -0.332 RESID 148 (F): HA 5.194 5.194 5.221 -0.027 RESID 148 (F): C 172.409 172.409 172.670 -0.261 RESID 148 (F): CA 55.282 55.282 55.196 0.086 RESID 148 (F): CB 41.869 41.869 40.774 1.095 RESID 148 (F): H 7.255 7.255 6.948 0.307 RESID 149 (A): N 121.427 121.427 119.628 1.799 RESID 149 (A): HA 4.966 4.966 4.911 0.055 RESID 149 (A): C 174.084 174.084 174.526 -0.442 RESID 149 (A): CA 49.755 49.755 50.794 -1.039 RESID 149 (A): CB 25.094 25.094 22.664 2.430 RESID 149 (A): H 8.786 8.786 8.910 -0.124 RESID 150 (F): N 114.425 114.425 116.169 -1.744 RESID 150 (F): HA 5.874 5.874 5.412 0.462 RESID 150 (F): C 176.196 176.196 174.251 1.945 RESID 150 (F): CA 56.070 56.070 57.365 -1.295 RESID 150 (F): CB 43.251 43.251 44.484 -1.233 RESID 150 (F): H 8.689 8.689 9.207 -0.518 RESID 151 (V): N 122.489 122.489 121.179 1.310 RESID 151 (V): HA 4.375 4.375 4.586 -0.211 RESID 151 (V): C 173.932 173.932 173.894 0.038 RESID 151 (V): CA 61.454 61.454 60.856 0.598 RESID 151 (V): CB 33.869 33.869 35.836 -1.967 RESID 151 (V): H 8.559 8.559 8.462 0.097 RESID 152 (T): N 123.112 123.112 125.853 -2.741 RESID 152 (T): HA 4.995 4.995 4.784 0.211 RESID 152 (T): C 174.047 174.047 173.665 0.382 RESID 152 (T): CA 61.931 61.931 62.588 -0.657 RESID 152 (T): CB 69.689 69.689 69.563 0.126 RESID 152 (T): H 8.723 8.723 8.805 -0.082 RESID 153 (F): N 127.746 127.746 127.123 0.623 RESID 153 (F): HA 4.840 4.840 4.611 0.229 RESID 153 (F): C 174.720 174.720 174.991 -0.271 RESID 153 (F): CA 58.098 58.098 58.572 -0.474 RESID 153 (F): CB 41.706 41.706 41.162 0.544 RESID 153 (F): H 9.368 9.368 9.268 0.100 RESID 154 (D): N 118.371 118.371 120.188 -1.817 RESID 154 (D): HA 4.486 4.486 4.703 -0.217 RESID 154 (D): C 175.668 175.668 175.434 0.234 RESID 154 (D): CA 56.114 56.114 56.404 -0.290 RESID 154 (D): CB 42.576 42.576 42.767 -0.191 RESID 154 (D): H 8.196 8.196 8.841 -0.645 RESID 155 (D): N 117.144 117.144 116.042 1.102 RESID 155 (D): HA 4.909 4.909 4.924 -0.015 RESID 155 (D): C 176.392 176.392 176.043 0.349 RESID 155 (D): CA 52.615 52.615 52.720 -0.105 RESID 155 (D): CB 44.471 44.471 44.410 0.061 RESID 155 (D): H 8.323 8.323 7.630 0.693 RESID 156 (H): N 121.508 121.508 120.614 0.894 RESID 156 (H): HA 4.336 4.336 4.584 -0.248 RESID 156 (H): C 176.855 176.855 176.396 0.459 RESID 156 (H): CA 58.593 58.593 57.553 1.040 RESID 156 (H): CB 29.703 29.703 29.828 -0.125 RESID 156 (H): H 8.492 8.492 8.580 -0.088 RESID 157 (D): N 122.539 122.539 119.586 2.953 RESID 157 (D): HA 4.254 4.254 4.178 0.076 RESID 157 (D): C 178.233 178.233 178.016 0.217 RESID 157 (D): CA 57.047 57.047 57.687 -0.639 RESID 157 (D): CB 40.875 40.875 40.552 0.323 RESID 157 (D): H 8.345 8.345 7.894 0.451 RESID 158 (S): N 113.623 113.623 113.711 -0.088 RESID 158 (S): HA 3.899 3.899 4.134 -0.235 RESID 158 (S): C 174.750 174.750 175.902 -1.152 RESID 158 (S): CA 61.914 61.914 61.250 0.664 RESID 158 (S): CB 63.088 63.088 62.782 0.306 RESID 158 (S): H 7.424 7.424 8.234 -0.810 RESID 159 (V): N 118.448 118.448 122.113 -3.665 RESID 159 (V): HA 2.913 2.913 3.154 -0.241 RESID 159 (V): C 177.269 177.269 177.085 0.184 RESID 159 (V): CA 66.512 66.512 66.086 0.426 RESID 159 (V): CB 31.395 31.395 31.561 -0.166 RESID 159 (V): H 6.484 6.484 6.915 -0.431 RESID 160 (D): N 119.064 119.064 119.919 -0.855 RESID 160 (D): HA 4.275 4.275 4.302 -0.027 RESID 160 (D): C 178.284 178.284 178.337 -0.053 RESID 160 (D): CA 57.798 57.798 57.480 0.318 RESID 160 (D): CB 40.288 40.288 40.911 -0.623 RESID 160 (D): H 7.663 7.663 8.097 -0.434 RESID 161 (K): N 116.568 116.568 118.654 -2.086 RESID 161 (K): HA 4.030 4.030 4.022 0.008 RESID 161 (K): C 178.205 178.205 178.347 -0.142 RESID 161 (K): CA 58.796 58.796 59.448 -0.652 RESID 161 (K): CB 33.298 33.298 32.612 0.686 RESID 161 (K): H 7.465 7.465 7.742 -0.277 RESID 162 (I): N 119.457 119.457 116.621 2.836 RESID 162 (I): HA 3.241 3.241 3.693 -0.452 RESID 162 (I): C 179.129 179.129 177.893 1.236 RESID 162 (I): CA 65.201 65.201 64.125 1.076 RESID 162 (I): CB 39.170 39.170 38.038 1.132 RESID 162 (I): H 7.367 7.367 6.976 0.391 RESID 163 (V): N 109.705 109.705 117.128 -7.423 RESID 163 (V): HA 4.093 4.093 4.009 0.084 RESID 163 (V): C 176.685 176.685 176.792 -0.107 RESID 163 (V): CA 64.137 64.137 64.623 -0.486 RESID 163 (V): CB 30.720 30.720 31.159 -0.439 RESID 163 (V): H 7.814 7.814 7.658 0.156 RESID 164 (I): N 118.885 118.885 118.818 0.067 RESID 164 (I): HA 3.968 3.968 3.865 0.103 RESID 164 (I): C 176.006 176.006 176.133 -0.127 RESID 164 (I): CA 63.328 63.328 63.410 -0.083 RESID 164 (I): CB 38.136 38.136 38.195 -0.059 RESID 164 (I): H 6.979 6.979 7.210 -0.231 RESID 165 (Q): N 120.509 120.509 117.644 2.865 RESID 165 (Q): HA 4.472 4.472 4.447 0.025 RESID 165 (Q): C 174.808 174.808 175.022 -0.214 RESID 165 (Q): CA 54.743 54.743 54.352 0.391 RESID 165 (Q): CB 30.183 30.183 28.852 1.331 RESID 165 (Q): H 7.490 7.490 7.752 -0.262 RESID 166 (K): N 122.953 122.953 123.924 -0.971 RESID 166 (K): HA 3.992 3.992 4.074 -0.082 RESID 166 (K): C 175.496 175.496 175.611 -0.115 RESID 166 (K): CA 59.718 59.718 58.992 0.726 RESID 166 (K): CB 33.115 33.115 33.059 0.056 RESID 166 (K): H 8.085 8.085 8.704 -0.619 RESID 167 (Y): N 114.210 114.210 114.323 -0.113 RESID 167 (Y): HA 5.457 5.457 5.483 -0.026 RESID 167 (Y): C 175.593 175.593 175.921 -0.328 RESID 167 (Y): CA 56.417 56.417 56.932 -0.515 RESID 167 (Y): CB 40.057 40.057 41.284 -1.227 RESID 167 (Y): H 7.740 7.740 7.691 0.049 RESID 168 (H): N 122.617 122.617 121.863 0.754 RESID 168 (H): HA 4.526 4.526 5.052 -0.526 RESID 168 (H): C 174.213 174.213 174.681 -0.468 RESID 168 (H): CA 55.233 55.233 55.147 0.086 RESID 168 (H): CB 34.906 34.906 34.033 0.872 RESID 168 (H): H 9.035 9.035 9.340 -0.305 RESID 169 (T): N 121.981 121.981 119.481 2.500 RESID 169 (T): HA 4.722 4.722 5.027 -0.305 RESID 169 (T): C 172.973 172.973 173.426 -0.453 RESID 169 (T): CA 61.620 61.620 61.931 -0.311 RESID 169 (T): CB 68.692 68.692 69.584 -0.892 RESID 169 (T): H 8.784 8.784 8.702 0.082 RESID 170 (V): N 125.540 125.540 126.042 -0.502 RESID 170 (V): HA 3.751 3.751 4.135 -0.384 RESID 170 (V): C 175.997 175.997 174.921 1.076 RESID 170 (V): CA 60.770 60.770 59.484 1.286 RESID 170 (V): CB 34.216 34.216 33.420 0.796 RESID 170 (V): H 8.268 8.268 8.804 -0.536 RESID 171 (N): N 126.811 126.811 127.835 -1.024 RESID 171 (N): HA 4.065 4.065 4.459 -0.394 RESID 171 (N): C 174.266 174.266 175.387 -1.121 RESID 171 (N): CA 53.184 53.184 53.330 -0.146 RESID 171 (N): CB 37.436 37.436 38.031 -0.595 RESID 171 (N): H 9.437 9.437 9.270 0.167 RESID 172 (G): N 100.629 100.629 103.131 -2.502 RESID 172 (G): C 173.335 173.335 173.440 -0.105 RESID 172 (G): CA 45.154 45.154 45.174 -0.020 RESID 172 (G): H 8.194 8.194 8.378 -0.184 RESID 173 (H): N 119.555 119.555 121.208 -1.653 RESID 173 (H): HA 4.860 4.860 4.708 0.152 RESID 173 (H): CA 53.723 53.723 55.294 -1.571 RESID 173 (H): CB 31.589 31.589 31.511 0.078 RESID 173 (H): H 7.657 7.657 7.713 -0.056 RESID 174 (N): N 122.936 122.936 123.826 -0.890 RESID 174 (N): HA 4.794 4.794 5.373 -0.579 RESID 174 (N): C 174.918 174.918 174.150 0.768 RESID 174 (N): CA 53.748 53.748 52.411 1.337 RESID 174 (N): CB 38.185 38.185 40.854 -2.669 RESID 174 (N): H 8.828 8.828 8.186 0.642 RESID 175 (C): N 126.425 126.425 120.741 5.684 RESID 175 (C): HA 4.872 4.872 5.194 -0.322 RESID 175 (C): C 173.853 173.853 173.159 0.694 RESID 175 (C): CA 59.380 59.380 56.187 3.193 RESID 175 (C): CB 29.966 29.966 31.478 -1.512 RESID 175 (C): H 9.078 9.078 8.977 0.101 RESID 176 (E): N 124.488 124.488 122.153 2.335 RESID 176 (E): HA 4.661 4.661 4.774 -0.113 RESID 176 (E): C 175.343 175.343 175.027 0.316 RESID 176 (E): CA 55.296 55.296 55.365 -0.069 RESID 176 (E): CB 31.550 31.550 31.334 0.216 RESID 176 (E): H 8.161 8.161 8.878 -0.717 RESID 177 (V): N 122.521 122.521 126.343 -3.822 RESID 177 (V): HA 5.628 5.628 5.454 0.174 RESID 177 (V): C 175.720 175.720 174.353 1.367 RESID 177 (V): CA 59.713 59.713 60.601 -0.888 RESID 177 (V): CB 34.523 34.523 34.759 -0.236 RESID 177 (V): H 8.684 8.684 8.954 -0.270 RESID 178 (R): N 119.915 119.915 122.581 -2.666 RESID 178 (R): HA 4.746 4.746 4.721 0.025 RESID 178 (R): C 175.689 175.689 174.694 0.995 RESID 178 (R): CA 54.212 54.212 54.382 -0.169 RESID 178 (R): CB 34.184 34.184 33.350 0.834 RESID 178 (R): H 8.701 8.701 8.639 0.062 RESID 179 (K): N 121.001 121.001 120.779 0.222 RESID 179 (K): HA 4.098 4.098 4.175 -0.077 RESID 179 (K): C 176.026 176.026 176.136 -0.110 RESID 179 (K): CA 59.027 59.027 56.775 2.252 RESID 179 (K): CB 33.377 33.377 31.896 1.481 RESID 179 (K): H 8.990 8.990 8.220 0.770 RESID 180 (A): N 126.810 126.810 129.288 -2.478 RESID 180 (A): HA 4.565 4.565 4.674 -0.109 RESID 180 (A): C 175.318 175.318 175.497 -0.179 RESID 180 (A): CA 51.432 51.432 50.962 0.471 RESID 180 (A): CB 19.201 19.201 20.824 -1.623 RESID 180 (A): H 8.378 8.378 8.456 -0.078 RESID 181 (L): N 122.300 122.300 124.187 -1.887 RESID 181 (L): HA 4.401 4.401 4.590 -0.189 RESID 181 (L): CA 54.737 54.737 53.295 1.442 RESID 181 (L): CB 43.199 43.199 43.430 -0.231 RESID 181 (L): H 8.001 8.001 8.035 -0.034 RESID 182 (S): HA 4.406 4.406 4.332 0.074 RESID 182 (S): CA 58.100 58.100 58.200 -0.101 RESID 182 (S): CB 64.440 64.440 64.334 0.106 RESID 183 (K): HA 4.101 4.101 4.038 0.063 RESID 183 (K): C 177.343 177.343 178.762 -1.419 RESID 183 (K): CA 57.744 57.744 58.678 -0.934 RESID 183 (K): CB 32.586 32.586 32.023 0.563 RESID 184 (Q): N 120.056 120.056 119.403 0.653 RESID 184 (Q): HA 4.167 4.167 4.052 0.115 RESID 184 (Q): C 176.718 176.718 177.520 -0.802 RESID 184 (Q): CA 56.981 56.981 58.915 -1.934 RESID 184 (Q): CB 28.990 28.990 28.445 0.545 RESID 184 (Q): H 8.320 8.320 8.130 0.190 RESID 185 (E): N 121.610 121.610 119.445 2.165 RESID 185 (E): HA 4.132 4.132 4.090 0.042 RESID 185 (E): C 177.117 177.117 179.146 -2.029 RESID 185 (E): CA 57.234 57.234 58.807 -1.573 RESID 185 (E): CB 30.235 30.235 29.120 1.115 RESID 185 (E): H 8.143 8.143 7.738 0.405 RESID 186 (M): N 120.092 120.092 117.793 2.299 RESID 186 (M): HA 4.289 4.289 4.216 0.073 RESID 186 (M): C 176.438 176.438 178.333 -1.895 RESID 186 (M): CA 56.069 56.069 57.786 -1.717 RESID 186 (M): CB 32.847 32.847 32.434 0.413 RESID 186 (M): H 8.195 8.195 8.084 0.111 RESID 187 (A): N 124.104 124.104 119.512 4.592 RESID 187 (A): HA 4.297 4.297 4.289 0.008 RESID 187 (A): C 178.107 178.107 177.669 0.438 RESID 187 (A): CA 52.912 52.912 52.847 0.065 RESID 187 (A): CB 19.060 19.060 19.566 -0.506 RESID 187 (A): H 8.060 8.060 8.056 0.004 RESID 188 (S): N 114.374 114.374 110.155 4.219 RESID 188 (S): HA 4.357 4.357 4.140 0.217 RESID 188 (S): C 174.757 174.757 173.835 0.922 RESID 188 (S): CA 58.598 58.598 59.331 -0.733 RESID 188 (S): CB 63.734 63.734 61.420 2.314 RESID 188 (S): H 8.173 8.173 8.119 0.054 RESID 189 (A): N 125.637 125.637 121.689 3.948 RESID 189 (A): HA 4.246 4.246 4.380 -0.134 RESID 189 (A): CA 53.015 53.015 51.581 1.434 RESID 189 (A): CB 19.069 19.069 20.923 -1.854 RESID 189 (A): H 8.207 8.207 7.356 0.851 N HA C CA CB H RESID 6 (S): 5.281 0.126 ----- -1.593 0.240 0.297 RESID 7 (P): ----- -0.168 1.113 0.417 -0.852 ----- RESID 8 (K): 2.091 -0.142 1.133 -0.098 0.113 -0.187 RESID 9 (E): 0.554 -0.046 ----- 0.815 -0.142 0.481 RESID 10 (P): ----- -0.085 -0.295 1.175 -0.294 ----- RESID 11 (E): 2.772 -0.157 -0.226 0.040 0.886 -0.120 RESID 12 (Q): 0.379 -0.181 0.284 0.273 -0.182 0.287 RESID 13 (L): -1.944 -0.101 -0.300 -0.157 0.072 -0.207 RESID 14 (R): 2.665 -0.145 -2.960 0.467 -1.361 -0.111 RESID 15 (K): -2.620 0.120 ----- -0.589 0.915 -0.977 RESID 16 (L): 2.789 0.100 0.857 -0.114 -1.060 0.738 RESID 17 (F): -1.630 -0.566 0.206 1.260 -0.132 -0.097 RESID 18 (I): -1.621 -0.138 -0.963 0.954 0.389 -0.020 RESID 19 (G): 0.245 ----- 0.709 0.478 ----- -0.729 RESID 20 (G): -3.223 ----- 1.226 1.472 ----- 0.417 RESID 21 (L): -4.836 -0.141 2.535 -0.211 0.166 -0.446 RESID 22 (S): -0.299 -0.338 2.642 0.325 -1.821 1.180 RESID 23 (F): 9.993 -0.320 -0.768 0.637 -1.445 0.107 RESID 24 (E): -0.518 -0.362 1.890 1.250 -0.508 0.618 RESID 25 (T): 0.001 -0.172 0.747 0.871 -0.757 -0.179 RESID 26 (T): 3.445 -0.124 -0.064 0.517 0.242 0.421 RESID 27 (D): -2.196 -0.299 0.318 0.314 -0.895 -0.064 RESID 28 (E): -0.136 -0.091 0.257 1.075 0.004 -0.492 RESID 29 (S): 4.038 -0.064 1.742 0.414 ----- 0.920 RESID 30 (L): 2.154 -0.098 0.475 0.161 0.711 -0.026 RESID 31 (R): 2.379 0.003 -0.389 -0.794 0.603 -0.712 RESID 32 (S): -0.377 -0.309 0.682 0.017 -0.115 0.416 RESID 33 (H): -3.306 -0.075 -0.454 0.765 0.299 -0.215 RESID 34 (F): -5.682 -0.300 0.895 2.642 -0.623 -0.213 RESID 35 (E): 4.806 0.545 -0.881 -0.639 -0.477 0.525 RESID 36 (Q): 0.050 -0.240 -0.699 0.788 -0.581 -0.445 RESID 37 (W): -2.649 -0.396 -2.875 3.143 -2.485 -0.817 RESID 38 (G): 0.332 ----- -1.319 0.147 ----- -0.490 RESID 39 (T): -0.929 -0.037 -0.308 -1.718 0.328 0.499 RESID 40 (L): 0.978 0.073 1.631 -0.737 -1.842 -0.025 RESID 41 (T): 0.644 -0.123 0.344 0.487 -1.829 0.039 RESID 42 (D): -0.089 -0.264 1.162 0.369 -0.236 -0.188 RESID 43 (C): 0.998 -0.425 -0.278 1.116 -4.576 -0.106 RESID 44 (V): 0.806 0.162 -0.102 -0.858 0.311 -0.001 RESID 45 (V): -2.681 -0.306 1.453 0.254 0.718 -0.099 RESID 46 (M): 0.266 0.038 0.088 -0.712 -1.527 0.244 RESID 47 (R): -0.593 -0.091 ----- -0.067 -0.546 0.293 RESID 48 (D): 2.514 -0.136 -0.141 -0.431 0.784 -0.023 RESID 49 (P): ----- 0.042 -0.953 -0.378 -0.066 ----- RESID 50 (N): -2.298 0.045 -0.652 -0.245 -0.196 0.177 RESID 51 (T): -4.970 -0.162 2.063 -0.642 0.913 -0.622 RESID 52 (K): -2.605 -0.148 0.283 1.042 -0.822 0.153 RESID 53 (R): 3.773 -0.462 0.129 2.751 -0.879 0.302 RESID 54 (S): 1.102 -0.316 0.010 0.041 0.030 0.626 RESID 55 (R): -4.302 0.162 1.329 0.302 1.318 0.251 RESID 56 (G): 0.445 ----- -1.569 0.349 ----- 1.472 RESID 57 (F): -2.039 -0.127 -0.273 -0.190 0.974 0.017 RESID 58 (G): 0.434 ----- -1.264 0.702 ----- 0.087 RESID 59 (F): -0.422 0.090 0.683 0.139 0.099 0.237 RESID 60 (V): -1.110 -0.160 -1.988 -1.013 0.965 -0.335 RESID 61 (T): -3.142 0.269 0.153 -0.765 0.892 -0.731 RESID 62 (Y): -1.867 0.555 0.446 -0.536 2.179 -0.661 RESID 63 (A): -0.716 -0.295 1.382 1.034 -0.835 -0.068 RESID 64 (T): -5.780 -0.064 0.208 -0.947 0.477 0.490 RESID 65 (V): -2.047 -0.117 0.473 0.773 -0.842 -0.349 RESID 66 (E): 2.374 0.111 1.415 0.389 0.185 -0.125 RESID 67 (E): 2.561 -0.175 -1.660 0.689 0.619 -0.007 RESID 68 (V): -1.743 -0.049 0.758 -0.475 -0.739 -0.255 RESID 69 (D): -0.241 -0.104 0.659 -0.330 -0.869 0.410 RESID 70 (A): 1.809 -0.100 1.073 0.167 -0.238 0.085 RESID 71 (A): 1.184 -0.749 2.545 0.543 -0.412 0.721 RESID 72 (M): 1.857 0.195 1.876 -1.679 -1.904 0.417 RESID 73 (N): 3.435 -0.012 -1.051 -0.105 0.154 -0.046 RESID 74 (A): 0.685 -0.028 -1.412 0.106 -0.243 -0.352 RESID 75 (R): -3.690 -0.401 ----- -0.659 -0.205 -0.519 RESID 76 (P): ----- -0.088 -0.018 -0.861 2.226 ----- RESID 77 (H): 5.348 -0.341 -0.454 0.794 -1.193 1.127 RESID 78 (K): 2.421 -0.333 -0.244 -0.881 -1.062 -0.265 RESID 79 (V): -1.375 0.300 1.109 -0.688 0.344 0.557 RESID 80 (D): 2.053 -0.066 -0.411 1.101 -0.646 0.444 RESID 81 (G): -1.892 ----- -0.110 -0.276 ----- -0.098 RESID 82 (R): 1.169 0.014 -0.148 -1.163 -1.082 0.298 RESID 83 (V): -1.761 0.193 1.457 0.358 -0.784 0.022 RESID 84 (V): -1.901 -0.261 0.834 0.275 -2.204 -0.313 RESID 85 (E): -2.255 0.129 ----- 0.764 -0.927 -0.469 RESID 86 (P): ----- 0.684 -0.236 -1.534 0.416 ----- RESID 87 (K): -0.686 -0.351 -0.337 1.120 0.535 0.486 RESID 88 (R): 3.141 -0.016 0.890 1.001 -0.706 0.094 RESID 89 (A): -0.696 -0.542 1.186 2.700 -0.461 0.304 RESID 90 (V): -7.465 0.129 -0.387 -0.808 0.206 -0.069 RESID 91 (S): -1.057 0.081 ----- -1.335 -0.057 -0.313 RESID 92 (R): ----- 0.212 0.228 -1.272 0.918 -0.518 RESID 93 (E): 5.391 0.075 -1.762 -1.138 0.785 0.181 RESID 94 (D): 2.335 -0.011 -1.213 -0.939 0.127 0.408 RESID 95 (S): 1.175 0.176 -0.159 -0.074 1.827 0.490 RESID 96 (Q): 1.164 0.080 -0.424 -0.658 0.133 0.858 RESID 97 (R): 1.774 0.231 ----- 0.959 1.477 0.661 RESID 98 (P): ----- 0.068 0.519 0.144 0.764 ----- RESID 99 (G): -3.509 ----- -0.863 0.264 ----- 0.094 RESID 100 (A): 1.349 0.248 ----- -0.596 0.291 0.558 RESID 101 (H): ----- 0.039 0.548 1.879 2.114 ----- RESID 102 (L): 2.598 -0.011 0.024 0.498 -0.627 0.722 RESID 103 (T): -1.799 0.179 0.306 -1.605 1.651 -0.375 RESID 104 (V): -3.747 0.168 -0.291 0.104 2.841 0.222 RESID 105 (K): -4.557 -0.029 -1.966 0.642 0.381 0.031 RESID 106 (K): 2.357 0.316 -0.032 -0.285 1.148 -0.595 RESID 107 (I): -2.414 0.013 0.752 -0.227 -1.081 0.705 RESID 108 (F): -0.133 0.150 0.254 0.681 -0.031 0.075 RESID 109 (V): -0.737 -0.207 -0.250 0.184 0.489 0.192 RESID 110 (G): 0.206 ----- 0.897 0.918 ----- 0.560 RESID 111 (G): -2.928 ----- ----- 1.262 ----- -0.373 RESID 116 (T): ----- 0.166 -1.114 0.103 ----- ----- RESID 117 (E): 4.403 -0.051 0.518 -0.881 0.426 2.194 RESID 118 (E): -0.321 -0.349 1.075 1.194 -0.419 0.406 RESID 119 (H): -1.535 0.045 -1.189 -1.143 -0.823 -0.247 RESID 120 (H): 0.313 0.071 2.273 0.091 2.327 -0.968 RESID 121 (L): 1.300 -0.248 -0.448 -0.119 1.257 -0.519 RESID 122 (R): 0.343 -0.282 -1.044 0.511 0.476 -0.207 RESID 123 (D): -1.392 -0.140 -0.327 -0.043 -0.299 0.411 RESID 124 (Y): -5.015 0.094 -0.080 0.372 0.951 -0.282 RESID 125 (F): -4.145 0.209 -0.135 1.730 -0.015 -0.242 RESID 126 (E): 1.731 0.397 0.652 0.663 -0.755 0.644 RESID 127 (Q): -0.327 0.068 -0.909 -0.245 0.286 -0.554 RESID 128 (Y): 0.253 -0.097 0.301 -0.146 -0.444 0.044 RESID 129 (G): 5.056 ----- -1.472 -0.327 ----- -0.047 RESID 130 (K): -2.653 -0.072 1.774 0.802 -0.235 -0.396 RESID 131 (I): 2.201 -0.190 0.043 1.418 0.390 0.515 RESID 132 (E): 1.087 0.026 0.455 -0.370 0.541 0.391 RESID 133 (V): -1.692 0.091 -0.783 0.004 0.241 -0.210 RESID 134 (I): 1.863 0.060 -0.831 0.356 0.807 0.118 RESID 135 (E): -0.607 -0.041 -0.387 -0.560 2.508 0.221 RESID 136 (I): 0.864 -0.431 1.114 1.540 -0.309 0.297 RESID 137 (M): -2.786 -0.091 1.482 1.904 -0.073 -0.914 RESID 138 (T): 1.108 -0.169 -0.284 0.391 0.104 0.307 RESID 139 (D): 2.741 -0.195 ----- 0.887 -1.271 0.362 RESID 140 (R): ----- -0.117 0.507 ----- -0.299 ----- RESID 141 (G): 0.416 ----- -1.121 0.688 ----- 0.555 RESID 142 (S): -2.410 0.050 0.218 -0.062 0.458 -0.890 RESID 143 (G): 1.402 ----- 0.174 0.273 ----- 0.428 RESID 144 (K): -1.388 -0.212 0.321 2.151 0.346 0.316 RESID 145 (K): -0.386 -0.105 0.148 0.380 -0.340 0.340 RESID 146 (R): -5.286 0.109 ----- 0.169 1.104 -0.759 RESID 147 (G): 3.939 ----- -0.250 0.278 ----- -0.122 RESID 148 (F): -0.332 -0.027 -0.261 0.086 1.095 0.307 RESID 149 (A): 1.799 0.055 -0.442 -1.039 2.430 -0.124 RESID 150 (F): -1.744 0.462 1.945 -1.295 -1.233 -0.518 RESID 151 (V): 1.310 -0.211 0.038 0.598 -1.967 0.097 RESID 152 (T): -2.741 0.211 0.382 -0.657 0.126 -0.082 RESID 153 (F): 0.623 0.229 -0.271 -0.474 0.544 0.100 RESID 154 (D): -1.817 -0.217 0.234 -0.290 -0.191 -0.645 RESID 155 (D): 1.102 -0.015 0.349 -0.105 0.061 0.693 RESID 156 (H): 0.894 -0.248 0.459 1.040 -0.125 -0.088 RESID 157 (D): 2.953 0.076 0.217 -0.639 0.323 0.451 RESID 158 (S): -0.088 -0.235 -1.152 0.664 0.306 -0.810 RESID 159 (V): -3.665 -0.241 0.184 0.426 -0.166 -0.431 RESID 160 (D): -0.855 -0.027 -0.053 0.318 -0.623 -0.434 RESID 161 (K): -2.086 0.008 -0.142 -0.652 0.686 -0.277 RESID 162 (I): 2.836 -0.452 1.236 1.076 1.132 0.391 RESID 163 (V): -7.423 0.084 -0.107 -0.486 -0.439 0.156 RESID 164 (I): 0.067 0.103 -0.127 -0.083 -0.059 -0.231 RESID 165 (Q): 2.865 0.025 -0.214 0.391 1.331 -0.262 RESID 166 (K): -0.971 -0.082 -0.115 0.726 0.056 -0.619 RESID 167 (Y): -0.113 -0.026 -0.328 -0.515 -1.227 0.049 RESID 168 (H): 0.754 -0.526 -0.468 0.086 0.872 -0.305 RESID 169 (T): 2.500 -0.305 -0.453 -0.311 -0.892 0.082 RESID 170 (V): -0.502 -0.384 1.076 1.286 0.796 -0.536 RESID 171 (N): -1.024 -0.394 -1.121 -0.146 -0.595 0.167 RESID 172 (G): -2.502 ----- -0.105 -0.020 ----- -0.184 RESID 173 (H): -1.653 0.152 ----- -1.571 0.078 -0.056 RESID 174 (N): -0.890 -0.579 0.768 1.337 -2.669 0.642 RESID 175 (C): 5.684 -0.322 0.694 3.193 -1.512 0.101 RESID 176 (E): 2.335 -0.113 0.316 -0.069 0.216 -0.717 RESID 177 (V): -3.822 0.174 1.367 -0.888 -0.236 -0.270 RESID 178 (R): -2.666 0.025 0.995 -0.169 0.834 0.062 RESID 179 (K): 0.222 -0.077 -0.110 2.252 1.481 0.770 RESID 180 (A): -2.478 -0.109 -0.179 0.471 -1.623 -0.078 RESID 181 (L): -1.887 -0.189 ----- 1.442 -0.231 -0.034 RESID 182 (S): ----- 0.074 ----- -0.101 0.106 ----- RESID 183 (K): ----- 0.063 -1.419 -0.934 0.563 ----- RESID 184 (Q): 0.653 0.115 -0.802 -1.934 0.545 0.190 RESID 185 (E): 2.165 0.042 -2.029 -1.573 1.115 0.405 RESID 186 (M): 2.299 0.073 -1.895 -1.717 0.413 0.111 RESID 187 (A): 4.592 0.008 0.438 0.065 -0.506 0.004 RESID 188 (S): 4.219 0.217 0.922 -0.733 2.314 0.054 RESID 189 (A): 3.948 -0.134 ----- 1.434 -1.854 0.851 DATA CS_STAT_INFO N RMS: 2.691 ppm Count: 169 Average Difference: 0.025 +/- 2.698 ppm DATA CS_STAT_INFO HA RMS: 0.256 ppm Count: 195 Average Difference: 0.041 +/- 0.254 ppm DATA CS_STAT_INFO C RMS: 0.997 ppm Count: 165 Average Difference: -0.088 +/- 0.996 ppm DATA CS_STAT_INFO CA RMS: 0.958 ppm Count: 180 Average Difference: -0.156 +/- 0.948 ppm DATA CS_STAT_INFO CB RMS: 1.054 ppm Count: 165 Average Difference: 0.002 +/- 1.057 ppm DATA CS_STAT_INFO HN RMS: 0.480 ppm Count: 170 Average Difference: -0.047 +/- 0.479 ppm