For BMRB entry 19731: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 2 (V): N 122.420 122.420 117.199 5.221 RESID 2 (V): HA 4.167 4.167 4.550 -0.383 RESID 2 (V): C 175.919 175.919 175.803 0.116 RESID 2 (V): CA 62.167 62.167 61.723 0.444 RESID 2 (V): CB 33.109 33.109 33.985 -0.876 RESID 2 (V): H 8.260 8.260 7.827 0.433 RESID 3 (S): N 119.915 119.915 119.823 0.092 RESID 3 (S): HA 4.134 4.134 4.459 -0.325 RESID 3 (S): C 173.731 173.731 175.286 -1.555 RESID 3 (S): CA 58.253 58.253 60.018 -1.765 RESID 3 (S): CB 63.811 63.811 63.856 -0.045 RESID 3 (S): H 8.381 8.381 9.046 -0.665 RESID 4 (Q): N 123.810 123.810 120.292 3.518 RESID 4 (Q): HA 4.469 4.469 4.800 -0.331 RESID 4 (Q): C 174.067 174.067 173.741 0.326 RESID 4 (Q): CA 53.478 53.478 53.453 0.025 RESID 4 (Q): CB 29.394 29.394 30.085 -0.691 RESID 4 (Q): H 8.412 8.412 8.454 -0.042 RESID 5 (P): HA 4.346 4.346 4.458 -0.112 RESID 5 (P): C 176.242 176.242 176.160 0.082 RESID 5 (P): CA 64.328 64.328 62.349 1.979 RESID 5 (P): CB 32.547 32.547 32.556 -0.009 RESID 6 (I): N 114.232 114.232 119.241 -5.009 RESID 6 (I): HA 4.171 4.171 4.147 0.024 RESID 6 (I): C 175.577 175.577 176.403 -0.826 RESID 6 (I): CA 59.036 59.036 61.254 -2.218 RESID 6 (I): CB 38.684 38.684 38.257 0.427 RESID 6 (I): H 7.745 7.745 8.320 -0.575 RESID 7 (K): N 121.791 121.791 124.892 -3.101 RESID 7 (K): HA 4.488 4.488 4.618 -0.130 RESID 7 (K): C 175.898 175.898 175.360 0.538 RESID 7 (K): CA 56.766 56.766 54.900 1.866 RESID 7 (K): CB 37.281 37.281 33.773 3.508 RESID 7 (K): H 9.462 9.462 8.604 0.858 RESID 8 (L): N 122.642 122.642 119.060 3.582 RESID 8 (L): HA 5.187 5.187 4.878 0.309 RESID 8 (L): C 171.543 171.543 173.861 -2.318 RESID 8 (L): CA 53.219 53.219 55.371 -2.152 RESID 8 (L): CB 45.875 45.875 46.004 -0.129 RESID 8 (L): H 7.532 7.532 7.356 0.176 RESID 9 (L): N 128.904 128.904 126.271 2.633 RESID 9 (L): HA 5.551 5.551 5.615 -0.064 RESID 9 (L): C 173.410 173.410 174.487 -1.077 RESID 9 (L): CA 53.063 53.063 53.743 -0.680 RESID 9 (L): CB 45.563 45.563 46.537 -0.974 RESID 9 (L): H 8.900 8.900 9.293 -0.393 RESID 10 (V): N 126.431 126.431 124.760 1.671 RESID 10 (V): HA 5.344 5.344 4.995 0.349 RESID 10 (V): C 174.353 174.353 174.924 -0.571 RESID 10 (V): CA 58.880 58.880 60.101 -1.221 RESID 10 (V): CB 35.250 35.250 34.935 0.315 RESID 10 (V): H 9.246 9.246 9.006 0.240 RESID 11 (G): N 115.421 115.421 113.305 2.116 RESID 11 (G): C 170.943 170.943 172.503 -1.560 RESID 11 (G): CA 45.172 45.172 43.617 1.556 RESID 11 (G): H 8.738 8.738 9.179 -0.441 RESID 12 (L): N 119.415 119.415 125.660 -6.245 RESID 12 (L): HA 4.216 4.216 4.921 -0.705 RESID 12 (L): C 176.498 176.498 175.124 1.374 RESID 12 (L): CA 55.749 55.749 54.113 1.636 RESID 12 (L): CB 40.328 40.328 43.089 -2.761 RESID 12 (L): H 7.423 7.423 8.842 -1.419 RESID 13 (A): N 121.608 121.608 124.942 -3.334 RESID 13 (A): HA 4.368 4.368 4.588 -0.220 RESID 13 (A): C 177.463 177.463 174.739 2.724 RESID 13 (A): CA 52.774 52.774 51.003 1.771 RESID 13 (A): CB 25.641 25.641 21.131 4.510 RESID 13 (A): H 8.627 8.627 8.235 0.392 RESID 14 (N): N 116.827 116.827 120.168 -3.341 RESID 14 (N): HA 4.404 4.404 4.969 -0.565 RESID 14 (N): C 173.431 173.431 173.722 -0.291 RESID 14 (N): CA 51.052 51.052 50.335 0.717 RESID 14 (N): CB 40.484 40.484 39.618 0.866 RESID 14 (N): H 8.896 8.896 8.116 0.780 RESID 17 (P): HA 4.357 4.357 4.153 0.204 RESID 17 (P): C 179.073 179.073 178.379 0.694 RESID 17 (P): CA 65.172 65.172 64.686 0.486 RESID 17 (P): CB 31.874 31.874 31.942 -0.068 RESID 18 (E): N 118.514 118.514 117.029 1.485 RESID 18 (E): HA 4.054 4.054 3.995 0.059 RESID 18 (E): C 177.807 177.807 177.631 0.176 RESID 18 (E): CA 58.801 58.801 58.900 -0.099 RESID 18 (E): CB 28.429 28.429 28.836 -0.407 RESID 18 (E): H 9.729 9.729 8.513 1.216 RESID 19 (Y): N 115.421 115.421 114.647 0.774 RESID 19 (Y): HA 3.427 3.427 4.859 -1.432 RESID 19 (Y): C 177.549 177.549 177.613 -0.064 RESID 19 (Y): CA 58.332 58.332 55.851 2.481 RESID 19 (Y): CB 39.701 39.701 38.605 1.096 RESID 19 (Y): H 7.268 7.268 7.551 -0.283 RESID 20 (A): N 123.858 123.858 123.349 0.509 RESID 20 (A): HA 4.429 4.429 4.462 -0.033 RESID 20 (A): C 178.365 178.365 177.837 0.528 RESID 20 (A): CA 55.983 55.983 53.782 2.201 RESID 20 (A): CB 19.741 19.741 18.960 0.781 RESID 20 (A): H 7.245 7.245 7.781 -0.536 RESID 21 (K): N 114.577 114.577 115.256 -0.679 RESID 21 (K): HA 4.783 4.783 4.260 0.523 RESID 21 (K): C 176.541 176.541 176.332 0.209 RESID 21 (K): CA 54.414 54.414 56.905 -2.491 RESID 21 (K): CB 32.109 32.109 32.420 -0.311 RESID 21 (K): H 8.894 8.894 7.562 1.332 RESID 22 (T): N 111.202 111.202 116.763 -5.561 RESID 22 (T): HA 4.495 4.495 4.325 0.170 RESID 22 (T): C 175.277 175.277 173.972 1.305 RESID 22 (T): CA 61.306 61.306 62.676 -1.370 RESID 22 (T): CB 72.109 72.109 70.305 1.804 RESID 22 (T): H 7.927 7.927 7.437 0.490 RESID 23 (R): N 119.639 119.639 122.916 -3.277 RESID 23 (R): HA 4.508 4.508 3.934 0.574 RESID 23 (R): C 177.142 177.142 177.912 -0.770 RESID 23 (R): CA 60.993 60.993 59.213 1.780 RESID 23 (R): CB 31.874 31.874 30.451 1.423 RESID 23 (R): H 8.245 8.245 8.602 -0.357 RESID 24 (H): N 115.140 115.140 116.510 -1.370 RESID 24 (H): HA 3.928 3.928 4.921 -0.993 RESID 24 (H): C 173.109 173.109 174.242 -1.133 RESID 24 (H): CA 53.870 53.870 55.813 -1.943 RESID 24 (H): CB 29.003 29.003 27.590 1.413 RESID 24 (H): H 8.245 8.245 8.589 -0.344 RESID 25 (N): N 115.140 115.140 116.386 -1.246 RESID 25 (N): HA 4.761 4.761 4.861 -0.100 RESID 25 (N): C 175.234 175.234 175.899 -0.665 RESID 25 (N): CA 52.148 52.148 52.754 -0.606 RESID 25 (N): CB 38.214 38.214 38.258 -0.044 RESID 25 (N): H 7.661 7.661 8.172 -0.511 RESID 26 (A): N 120.764 120.764 123.820 -3.056 RESID 26 (A): HA 4.757 4.757 3.960 0.797 RESID 26 (A): C 178.428 178.428 179.007 -0.579 RESID 26 (A): CA 54.496 54.496 55.800 -1.304 RESID 26 (A): CB 18.410 18.410 18.234 0.176 RESID 26 (A): H 7.148 7.148 7.803 -0.655 RESID 27 (G): N 100.254 100.254 104.821 -4.567 RESID 27 (G): C 176.520 176.520 175.656 0.864 RESID 27 (G): CA 46.981 46.981 46.676 0.305 RESID 27 (G): H 8.957 8.957 7.947 1.010 RESID 28 (A): N 123.296 123.296 124.317 -1.021 RESID 28 (A): HA 4.190 4.190 4.381 -0.191 RESID 28 (A): C 179.373 179.373 179.036 0.337 RESID 28 (A): CA 55.592 55.592 54.129 1.463 RESID 28 (A): CB 18.332 18.332 18.338 -0.006 RESID 28 (A): H 7.090 7.090 7.473 -0.383 RESID 29 (W): N 117.952 117.952 120.219 -2.267 RESID 29 (W): HA 4.717 4.717 4.358 0.359 RESID 29 (W): C 179.973 179.973 178.268 1.705 RESID 29 (W): CA 57.862 57.862 60.517 -2.655 RESID 29 (W): CB 29.056 29.056 30.305 -1.249 RESID 29 (W): H 7.649 7.649 8.546 -0.897 RESID 30 (V): N 116.082 116.082 115.299 0.783 RESID 30 (V): HA 3.556 3.556 3.854 -0.298 RESID 30 (V): C 176.542 176.542 177.383 -0.841 RESID 30 (V): CA 66.160 66.160 65.570 0.590 RESID 30 (V): CB 32.030 32.030 31.140 0.890 RESID 30 (V): H 7.263 7.263 7.541 -0.278 RESID 31 (V): N 118.514 118.514 121.856 -3.342 RESID 31 (V): HA 3.260 3.260 3.680 -0.420 RESID 31 (V): C 177.142 177.142 178.063 -0.921 RESID 31 (V): CA 67.647 67.647 66.887 0.760 RESID 31 (V): CB 31.639 31.639 31.003 0.636 RESID 31 (V): H 6.912 6.912 7.186 -0.274 RESID 32 (E): N 117.882 117.882 119.037 -1.155 RESID 32 (E): HA 3.791 3.791 3.892 -0.101 RESID 32 (E): C 179.715 179.715 178.474 1.241 RESID 32 (E): CA 60.054 60.054 59.357 0.697 RESID 32 (E): CB 30.073 30.073 29.375 0.698 RESID 32 (E): H 9.069 9.069 7.784 1.285 RESID 33 (E): N 120.202 120.202 120.691 -0.489 RESID 33 (E): HA 4.504 4.504 4.013 0.491 RESID 33 (E): C 177.807 177.807 178.764 -0.957 RESID 33 (E): CA 58.488 58.488 58.722 -0.234 RESID 33 (E): CB 28.977 28.977 29.108 -0.131 RESID 33 (E): H 7.967 7.967 7.565 0.402 RESID 34 (L): N 121.046 121.046 119.990 1.056 RESID 34 (L): HA 4.023 4.023 3.986 0.037 RESID 34 (L): C 178.429 178.429 178.857 -0.428 RESID 34 (L): CA 58.422 58.422 57.838 0.584 RESID 34 (L): CB 42.441 42.441 41.542 0.899 RESID 34 (L): H 8.297 8.297 7.813 0.484 RESID 35 (A): N 118.233 118.233 121.140 -2.907 RESID 35 (A): HA 3.867 3.867 3.981 -0.114 RESID 35 (A): C 178.729 178.729 179.603 -0.874 RESID 35 (A): CA 55.670 55.670 55.166 0.504 RESID 35 (A): CB 17.157 17.157 18.031 -0.874 RESID 35 (A): H 8.450 8.450 7.970 0.480 RESID 36 (R): N 118.796 118.796 119.093 -0.297 RESID 36 (R): HA 4.040 4.040 4.102 -0.062 RESID 36 (R): C 181.217 181.217 178.311 2.906 RESID 36 (R): CA 59.819 59.819 58.897 0.922 RESID 36 (R): CB 30.543 30.543 30.516 0.027 RESID 36 (R): H 8.063 8.063 7.692 0.371 RESID 37 (I): N 119.077 119.077 118.963 0.114 RESID 37 (I): HA 3.751 3.751 3.881 -0.130 RESID 37 (I): C 177.443 177.443 178.036 -0.593 RESID 37 (I): CA 64.359 64.359 63.995 0.364 RESID 37 (I): CB 38.214 38.214 37.620 0.594 RESID 37 (I): H 8.420 8.420 8.302 0.118 RESID 38 (H): N 116.546 116.546 117.052 -0.506 RESID 38 (H): HA 4.399 4.399 4.511 -0.112 RESID 38 (H): C 173.452 173.452 174.787 -1.335 RESID 38 (H): CA 57.236 57.236 56.603 0.633 RESID 38 (H): CB 30.699 30.699 31.514 -0.815 RESID 38 (H): H 7.635 7.635 7.767 -0.132 RESID 39 (N): N 117.108 117.108 117.798 -0.690 RESID 39 (N): HA 4.352 4.352 4.410 -0.058 RESID 39 (N): C 174.310 174.310 173.762 0.548 RESID 39 (N): CA 54.653 54.653 53.856 0.797 RESID 39 (N): CB 37.353 37.353 37.124 0.229 RESID 39 (N): H 7.942 7.942 7.867 0.075 RESID 40 (V): N 119.921 119.921 119.168 0.753 RESID 40 (V): HA 4.216 4.216 4.467 -0.251 RESID 40 (V): C 175.361 175.361 175.478 -0.117 RESID 40 (V): CA 61.776 61.776 60.594 1.182 RESID 40 (V): CB 34.222 34.222 34.451 -0.229 RESID 40 (V): H 8.578 8.578 7.862 0.716 RESID 41 (T): N 123.878 123.878 123.029 0.849 RESID 41 (T): HA 4.231 4.231 4.353 -0.122 RESID 41 (T): C 174.033 174.033 174.091 -0.058 RESID 41 (T): CA 61.776 61.776 61.821 -0.045 RESID 41 (T): CB 69.525 69.525 69.011 0.514 RESID 41 (T): H 8.617 8.617 8.414 0.203 RESID 42 (L): N 128.639 128.639 129.144 -0.505 RESID 42 (L): HA 4.337 4.337 4.461 -0.124 RESID 42 (L): C 175.919 175.919 176.577 -0.658 RESID 42 (L): CA 54.809 54.809 54.598 0.211 RESID 42 (L): CB 41.893 41.893 41.085 0.808 RESID 42 (L): H 8.783 8.783 8.693 0.090 RESID 43 (K): N 122.452 122.452 125.637 -3.185 RESID 43 (K): HA 4.589 4.589 4.532 0.057 RESID 43 (K): C 175.619 175.619 175.564 0.055 RESID 43 (K): CA 54.496 54.496 55.339 -0.843 RESID 43 (K): CB 35.944 35.944 33.502 2.442 RESID 43 (K): H 8.738 8.738 9.146 -0.408 RESID 44 (N): N 123.014 123.014 124.189 -1.175 RESID 44 (N): HA 4.580 4.580 5.219 -0.639 RESID 44 (N): C 174.718 174.718 175.249 -0.531 RESID 44 (N): CA 54.484 54.484 51.749 2.735 RESID 44 (N): CB 38.840 38.840 38.105 0.735 RESID 44 (N): H 8.906 8.906 8.938 -0.032 RESID 45 (E): N 128.921 128.921 123.917 5.004 RESID 45 (E): HA 4.374 4.374 4.767 -0.393 RESID 45 (E): C 173.731 173.731 175.260 -1.529 RESID 45 (E): CA 53.244 53.244 53.221 0.023 RESID 45 (E): CB 31.639 31.639 30.017 1.622 RESID 45 (E): H 8.675 8.675 7.997 0.678 RESID 46 (P): HA 3.988 3.988 4.523 -0.535 RESID 46 (P): C 175.298 175.298 176.774 -1.476 RESID 46 (P): CA 64.985 64.985 64.836 0.149 RESID 46 (P): CB 32.030 32.030 31.695 0.335 RESID 47 (K): N 115.793 115.793 116.016 -0.223 RESID 47 (K): HA 3.518 3.518 3.957 -0.439 RESID 47 (K): C 174.998 174.998 177.472 -2.474 RESID 47 (K): CA 57.862 57.862 58.540 -0.678 RESID 47 (K): CB 31.561 31.561 32.003 -0.442 RESID 47 (K): H 8.239 8.239 8.079 0.160 RESID 48 (F): N 114.577 114.577 113.227 1.350 RESID 48 (F): HA 4.890 4.890 4.733 0.157 RESID 48 (F): C 172.810 172.810 175.837 -3.027 RESID 48 (F): CA 53.870 53.870 56.383 -2.513 RESID 48 (F): CB 39.701 39.701 39.971 -0.270 RESID 48 (F): H 7.398 7.398 7.251 0.147 RESID 49 (F): N 110.358 110.358 120.673 -10.315 RESID 49 (F): HA 3.852 3.852 4.108 -0.256 RESID 49 (F): C 175.298 175.298 173.957 1.341 RESID 49 (F): CA 58.019 58.019 58.250 -0.231 RESID 49 (F): CB 36.431 36.431 37.635 -1.204 RESID 49 (F): H 6.923 6.923 8.488 -1.565 RESID 50 (G): N 136.915 136.915 107.620 29.295 RESID 50 (G): C 170.643 170.643 171.672 -1.029 RESID 50 (G): CA 47.138 47.138 45.273 1.865 RESID 50 (G): H 6.836 6.836 7.631 -0.795 RESID 51 (L): N 119.282 119.282 121.650 -2.368 RESID 51 (L): HA 4.837 4.837 5.093 -0.256 RESID 51 (L): C 177.164 177.164 175.217 1.947 RESID 51 (L): CA 53.087 53.087 53.883 -0.796 RESID 51 (L): CB 44.163 44.163 44.299 -0.136 RESID 51 (L): H 8.692 8.692 8.785 -0.093 RESID 52 (T): N 112.608 112.608 123.254 -10.646 RESID 52 (T): HA 5.529 5.529 5.579 -0.050 RESID 52 (T): C 173.732 173.732 173.130 0.602 RESID 52 (T): CA 59.036 59.036 60.148 -1.112 RESID 52 (T): CB 72.578 72.578 71.829 0.749 RESID 52 (T): H 9.230 9.230 9.354 -0.124 RESID 53 (G): N 105.858 105.858 112.052 -6.194 RESID 53 (G): C 171.545 171.545 171.511 0.034 RESID 53 (G): CA 45.024 45.024 44.541 0.483 RESID 53 (G): H 7.881 7.881 9.235 -1.354 RESID 54 (R): N 122.128 122.128 126.738 -4.610 RESID 54 (R): HA 4.861 4.861 5.242 -0.381 RESID 54 (R): C 172.767 172.767 175.111 -2.344 RESID 54 (R): CA 55.749 55.749 54.605 1.144 RESID 54 (R): CB 32.813 32.813 31.098 1.715 RESID 54 (R): H 8.627 8.627 8.710 -0.083 RESID 55 (L): N 125.264 125.264 124.495 0.769 RESID 55 (L): HA 4.584 4.584 4.476 0.108 RESID 55 (L): C 174.011 174.011 174.682 -0.671 RESID 55 (L): CA 54.105 54.105 53.258 0.847 RESID 55 (L): CB 44.242 44.242 44.026 0.216 RESID 55 (L): H 8.968 8.968 9.084 -0.116 RESID 56 (L): N 123.577 123.577 127.742 -4.165 RESID 56 (L): HA 5.020 5.020 4.803 0.217 RESID 56 (L): C 176.263 176.263 175.959 0.304 RESID 56 (L): CA 53.688 53.688 54.245 -0.557 RESID 56 (L): CB 43.694 43.694 42.646 1.048 RESID 56 (L): H 8.405 8.405 8.355 0.050 RESID 57 (I): N 123.748 123.748 119.649 4.099 RESID 57 (I): HA 4.210 4.210 4.536 -0.326 RESID 57 (I): C 175.655 175.655 175.800 -0.145 RESID 57 (I): CA 60.132 60.132 59.568 0.564 RESID 57 (I): CB 40.484 40.484 40.563 -0.079 RESID 57 (I): H 8.617 8.617 8.744 -0.127 RESID 58 (N): N 127.486 127.486 125.257 2.229 RESID 58 (N): HA 4.322 4.322 4.306 0.016 RESID 58 (N): C 174.976 174.976 175.041 -0.065 RESID 58 (N): CA 54.766 54.766 55.840 -1.074 RESID 58 (N): CB 37.745 37.745 37.682 0.062 RESID 58 (N): H 9.489 9.489 9.220 0.269 RESID 59 (S): N 106.702 106.702 113.593 -6.891 RESID 59 (S): HA 3.833 3.833 4.497 -0.664 RESID 59 (S): C 172.510 172.510 173.935 -1.425 RESID 59 (S): CA 60.445 60.445 58.766 1.679 RESID 59 (S): CB 62.246 62.246 65.492 -3.246 RESID 59 (S): H 8.664 8.664 8.507 0.157 RESID 60 (Q): N 120.764 120.764 122.851 -2.087 RESID 60 (Q): HA 4.490 4.490 4.461 0.029 RESID 60 (Q): C 174.310 174.310 174.032 0.278 RESID 60 (Q): CA 54.183 54.183 54.565 -0.382 RESID 60 (Q): CB 31.169 31.169 31.398 -0.229 RESID 60 (Q): H 7.925 7.925 7.499 0.426 RESID 61 (E): N 122.452 122.452 124.093 -1.641 RESID 61 (E): HA 4.626 4.626 4.403 0.223 RESID 61 (E): C 174.932 174.932 175.595 -0.663 RESID 61 (E): CA 55.827 55.827 55.073 0.754 RESID 61 (E): CB 31.639 31.639 29.611 2.028 RESID 61 (E): H 8.613 8.613 8.560 0.053 RESID 62 (L): N 129.483 129.483 126.948 2.535 RESID 62 (L): HA 4.483 4.483 4.528 -0.045 RESID 62 (L): C 175.276 175.276 176.380 -1.104 RESID 62 (L): CA 53.713 53.713 53.881 -0.168 RESID 62 (L): CB 45.416 45.416 43.103 2.313 RESID 62 (L): H 9.131 9.131 9.008 0.123 RESID 63 (R): N 125.546 125.546 124.690 0.856 RESID 63 (R): HA 4.884 4.884 4.829 0.055 RESID 63 (R): C 174.998 174.998 174.752 0.246 RESID 63 (R): CA 55.983 55.983 55.270 0.713 RESID 63 (R): CB 31.013 31.013 30.598 0.415 RESID 63 (R): H 7.802 7.802 8.854 -1.052 RESID 64 (V): N 112.608 112.608 125.898 -13.290 RESID 64 (V): HA 5.840 5.840 5.477 0.363 RESID 64 (V): C 174.353 174.353 173.639 0.714 RESID 64 (V): CA 57.784 57.784 59.715 -1.931 RESID 64 (V): CB 34.927 34.927 35.643 -0.716 RESID 64 (V): H 8.199 8.199 9.041 -0.842 RESID 65 (L): N 122.279 122.279 130.369 -8.090 RESID 65 (L): HA 5.526 5.526 5.357 0.169 RESID 65 (L): C 174.353 174.353 174.160 0.193 RESID 65 (L): CA 53.557 53.557 53.561 -0.004 RESID 65 (L): CB 47.686 47.686 46.635 1.051 RESID 65 (L): H 8.163 8.163 8.967 -0.804 RESID 66 (I): N 126.952 126.952 126.205 0.747 RESID 66 (I): HA 5.122 5.122 5.269 -0.147 RESID 66 (I): C 173.817 173.817 173.425 0.392 RESID 66 (I): CA 58.567 58.567 56.849 1.718 RESID 66 (I): CB 41.815 41.815 42.013 -0.198 RESID 66 (I): H 9.131 9.131 9.230 -0.099 RESID 67 (P): HA 4.508 4.508 4.614 -0.106 RESID 67 (P): C 177.786 177.786 176.772 1.014 RESID 67 (P): CA 63.203 63.203 62.541 0.662 RESID 67 (P): CB 33.109 33.109 32.665 0.444 RESID 68 (T): N 115.421 115.421 113.154 2.267 RESID 68 (T): HA 4.370 4.370 4.032 0.338 RESID 68 (T): C 174.054 174.054 175.006 -0.952 RESID 68 (T): CA 60.445 60.445 64.651 -4.207 RESID 68 (T): CB 67.177 67.177 68.665 -1.488 RESID 68 (T): H 9.645 9.645 8.311 1.334 RESID 69 (T): N 110.954 110.954 117.434 -6.480 RESID 69 (T): HA 4.065 4.065 4.697 -0.632 RESID 69 (T): C 177.184 177.184 173.033 4.151 RESID 69 (T): CA 62.011 62.011 61.213 0.798 RESID 69 (T): CB 71.013 71.013 71.054 -0.041 RESID 69 (T): H 7.063 7.063 7.930 -0.867 RESID 70 (F): N 111.483 111.483 122.509 -11.026 RESID 70 (F): HA 4.256 4.256 4.514 -0.258 RESID 70 (F): C 179.029 179.029 175.200 3.829 RESID 70 (F): CA 62.559 62.559 58.484 4.075 RESID 70 (F): CB 38.371 38.371 38.026 0.345 RESID 70 (F): H 8.033 8.033 8.976 -0.943 RESID 71 (M): N 121.809 121.809 119.415 2.394 RESID 71 (M): HA 4.055 4.055 4.500 -0.445 RESID 71 (M): C 179.372 179.372 177.753 1.619 RESID 71 (M): CA 58.488 58.488 57.068 1.420 RESID 71 (M): CB 31.036 31.036 32.450 -1.414 RESID 71 (M): H 8.671 8.671 7.791 0.880 RESID 72 (N): N 115.648 115.648 117.336 -1.688 RESID 72 (N): HA 4.157 4.157 4.665 -0.508 RESID 72 (N): C 173.454 173.454 177.428 -3.974 RESID 72 (N): CA 54.809 54.809 55.466 -0.657 RESID 72 (N): CB 36.805 36.805 39.025 -2.220 RESID 72 (N): H 8.817 8.817 8.201 0.616 RESID 73 (L): N 119.077 119.077 120.645 -1.568 RESID 73 (L): HA 4.973 4.973 4.218 0.755 RESID 73 (L): C 177.485 177.485 178.801 -1.316 RESID 73 (L): CA 53.870 53.870 56.816 -2.946 RESID 73 (L): CB 43.537 43.537 41.567 1.970 RESID 73 (L): H 7.362 7.362 8.312 -0.950 RESID 74 (S): N 114.067 114.067 116.517 -2.450 RESID 74 (S): HA 4.084 4.084 4.204 -0.120 RESID 74 (S): C 175.640 175.640 176.728 -1.088 RESID 74 (S): CA 63.498 63.498 61.566 1.932 RESID 74 (S): CB 66.081 66.081 62.447 3.634 RESID 74 (S): H 7.499 7.499 7.903 -0.404 RESID 75 (G): N 107.827 107.827 109.586 -1.759 RESID 75 (G): C 174.954 174.954 175.896 -0.942 RESID 75 (G): CA 47.999 47.999 46.373 1.626 RESID 75 (G): H 10.017 10.017 8.038 1.979 RESID 76 (K): N 120.250 120.250 121.920 -1.670 RESID 76 (K): HA 3.973 3.973 3.974 -0.001 RESID 76 (K): C 179.051 179.051 178.524 0.527 RESID 76 (K): CA 59.271 59.271 59.470 -0.199 RESID 76 (K): CB 32.813 32.813 32.338 0.475 RESID 76 (K): H 7.975 7.975 7.545 0.430 RESID 77 (A): N 121.046 121.046 123.279 -2.233 RESID 77 (A): HA 4.438 4.438 4.351 0.087 RESID 77 (A): C 177.463 177.463 179.581 -2.118 RESID 77 (A): CA 54.966 54.966 55.019 -0.053 RESID 77 (A): CB 20.758 20.758 18.486 2.272 RESID 77 (A): H 6.824 6.824 7.852 -1.028 RESID 78 (I): N 115.422 115.422 118.677 -3.255 RESID 78 (I): HA 3.122 3.122 3.540 -0.418 RESID 78 (I): C 177.163 177.163 177.797 -0.634 RESID 78 (I): CA 65.846 65.846 64.837 1.009 RESID 78 (I): CB 39.154 39.154 37.550 1.604 RESID 78 (I): H 7.124 7.124 7.576 -0.452 RESID 79 (A): N 117.952 117.952 122.695 -4.743 RESID 79 (A): HA 3.936 3.936 3.813 0.123 RESID 79 (A): C 179.329 179.329 179.158 0.171 RESID 79 (A): CA 55.044 55.044 55.101 -0.057 RESID 79 (A): CB 18.410 18.410 18.008 0.402 RESID 79 (A): H 8.644 8.644 8.314 0.330 RESID 80 (A): N 118.796 118.796 120.761 -1.965 RESID 80 (A): HA 4.307 4.307 3.733 0.574 RESID 80 (A): C 180.616 180.616 178.618 1.998 RESID 80 (A): CA 55.592 55.592 54.207 1.385 RESID 80 (A): CB 18.723 18.723 18.397 0.326 RESID 80 (A): H 7.442 7.442 7.432 0.010 RESID 81 (L): N 119.878 119.878 120.181 -0.303 RESID 81 (L): HA 3.604 3.604 3.365 0.239 RESID 81 (L): C 178.750 178.750 178.339 0.411 RESID 81 (L): CA 59.271 59.271 57.162 2.109 RESID 81 (L): CB 42.598 42.598 41.006 1.592 RESID 81 (L): H 7.953 7.953 7.877 0.076 RESID 82 (A): N 120.764 120.764 119.543 1.221 RESID 82 (A): HA 3.883 3.883 3.934 -0.051 RESID 82 (A): C 180.273 180.273 179.217 1.056 RESID 82 (A): CA 56.140 56.140 55.035 1.105 RESID 82 (A): CB 17.236 17.236 17.965 -0.729 RESID 82 (A): H 8.906 8.906 8.317 0.589 RESID 83 (N): N 113.733 113.733 117.939 -4.206 RESID 83 (N): HA 4.526 4.526 4.429 0.097 RESID 83 (N): C 178.085 178.085 177.749 0.336 RESID 83 (N): CA 55.827 55.827 56.180 -0.353 RESID 83 (N): CB 38.371 38.371 38.408 -0.037 RESID 83 (N): H 8.644 8.644 7.230 1.414 RESID 84 (F): N 121.327 121.327 118.657 2.670 RESID 84 (F): HA 4.061 4.061 4.329 -0.268 RESID 84 (F): C 177.164 177.164 178.089 -0.925 RESID 84 (F): CA 62.089 62.089 60.267 1.822 RESID 84 (F): CB 40.406 40.406 38.092 2.314 RESID 84 (F): H 7.621 7.621 7.587 0.034 RESID 85 (Y): N 112.890 112.890 115.693 -2.803 RESID 85 (Y): HA 4.507 4.507 4.396 0.111 RESID 85 (Y): C 173.732 173.732 175.741 -2.009 RESID 85 (Y): CA 59.193 59.193 59.028 0.165 RESID 85 (Y): CB 38.919 38.919 38.030 0.889 RESID 85 (Y): H 7.578 7.578 7.557 0.021 RESID 86 (Q): N 117.671 117.671 113.467 4.204 RESID 86 (Q): HA 3.943 3.943 3.957 -0.014 RESID 86 (Q): C 174.675 174.675 174.703 -0.028 RESID 86 (Q): CA 57.236 57.236 56.570 0.666 RESID 86 (Q): CB 25.846 25.846 26.485 -0.639 RESID 86 (Q): H 7.691 7.691 7.710 -0.019 RESID 87 (I): N 122.171 122.171 117.945 4.226 RESID 87 (I): HA 3.997 3.997 4.196 -0.199 RESID 87 (I): C 175.597 175.597 176.291 -0.694 RESID 87 (I): CA 61.619 61.619 59.096 2.523 RESID 87 (I): CB 40.484 40.484 37.205 3.279 RESID 87 (I): H 8.786 8.786 7.433 1.353 RESID 88 (K): N 128.639 128.639 128.201 0.438 RESID 88 (K): HA 3.921 3.921 4.623 -0.702 RESID 88 (K): CA 54.887 54.887 53.938 0.949 RESID 88 (K): CB 31.639 31.639 31.886 -0.247 RESID 88 (K): H 8.957 8.957 9.038 -0.081 RESID 89 (P): HA 4.020 4.020 4.096 -0.076 RESID 89 (P): C 176.542 176.542 177.287 -0.745 RESID 89 (P): CA 66.297 66.297 65.780 0.517 RESID 89 (P): CB 31.703 31.703 31.820 -0.117 RESID 90 (E): N 111.202 111.202 114.260 -3.058 RESID 90 (E): HA 4.308 4.308 3.254 1.054 RESID 90 (E): C 176.241 176.241 176.860 -0.619 RESID 90 (E): CA 59.036 59.036 57.459 1.577 RESID 90 (E): CB 28.508 28.508 28.735 -0.227 RESID 90 (E): H 9.328 9.328 7.947 1.381 RESID 91 (E): N 116.265 116.265 116.889 -0.624 RESID 91 (E): HA 4.932 4.932 4.679 0.253 RESID 91 (E): C 175.254 175.254 175.424 -0.170 RESID 91 (E): CA 54.653 54.653 55.539 -0.886 RESID 91 (E): CB 30.856 30.856 30.643 0.213 RESID 91 (E): H 8.101 8.101 7.950 0.151 RESID 92 (I): N 122.683 122.683 121.519 1.164 RESID 92 (I): HA 4.234 4.234 4.703 -0.469 RESID 92 (I): C 173.710 173.710 174.566 -0.856 RESID 92 (I): CA 60.837 60.837 59.485 1.352 RESID 92 (I): CB 40.171 40.171 38.028 2.143 RESID 92 (I): H 8.042 8.042 7.483 0.559 RESID 93 (M): N 125.264 125.264 126.583 -1.319 RESID 93 (M): HA 5.215 5.215 5.334 -0.119 RESID 93 (M): C 173.454 173.454 175.064 -1.610 RESID 93 (M): CA 53.322 53.322 54.128 -0.806 RESID 93 (M): CB 36.570 36.570 37.194 -0.624 RESID 93 (M): H 9.187 9.187 9.164 0.023 RESID 94 (V): N 128.639 128.639 120.469 8.170 RESID 94 (V): HA 4.598 4.598 5.045 -0.447 RESID 94 (V): C 174.675 174.675 174.043 0.632 RESID 94 (V): CA 61.306 61.306 60.880 0.426 RESID 94 (V): CB 33.518 33.518 35.975 -2.457 RESID 94 (V): H 9.406 9.406 8.090 1.316 RESID 95 (A): N 132.577 132.577 129.866 2.711 RESID 95 (A): HA 5.735 5.735 5.023 0.712 RESID 95 (A): C 175.640 175.640 175.756 -0.116 RESID 95 (A): CA 50.191 50.191 50.213 -0.022 RESID 95 (A): CB 20.210 20.210 20.278 -0.068 RESID 95 (A): H 10.008 10.008 9.194 0.814 RESID 96 (H): N 119.077 119.077 121.686 -2.609 RESID 96 (H): HA 5.347 5.347 5.345 0.002 RESID 96 (H): C 171.543 171.543 173.835 -2.292 RESID 96 (H): CA 53.870 53.870 53.477 0.393 RESID 96 (H): CB 32.578 32.578 33.127 -0.549 RESID 96 (H): H 8.972 8.972 8.169 0.803 RESID 97 (D): N 115.983 115.983 120.617 -4.634 RESID 97 (D): HA 4.695 4.695 4.264 0.431 RESID 97 (D): C 178.064 178.064 175.465 2.599 RESID 97 (D): CA 53.635 53.635 55.660 -2.025 RESID 97 (D): CB 40.249 40.249 41.153 -0.904 RESID 97 (D): H 10.517 10.517 8.069 2.448 RESID 98 (E): N 127.233 127.233 125.249 1.984 RESID 98 (E): HA 5.155 5.155 4.636 0.519 RESID 98 (E): C 174.932 174.932 175.790 -0.858 RESID 98 (E): CA 53.635 53.635 54.814 -1.179 RESID 98 (E): CB 33.439 33.439 32.059 1.380 RESID 98 (E): H 9.194 9.194 7.943 1.251 RESID 99 (L): N 132.858 132.858 123.422 9.436 RESID 99 (L): HA 4.626 4.626 4.771 -0.145 RESID 99 (L): C 178.128 178.128 177.819 0.309 RESID 99 (L): CA 57.001 57.001 55.972 1.029 RESID 99 (L): CB 44.555 44.555 42.393 2.162 RESID 99 (L): H 8.692 8.692 8.880 -0.188 RESID 100 (D): N 113.733 113.733 120.927 -7.194 RESID 100 (D): HA 4.611 4.611 4.546 0.065 RESID 100 (D): C 175.276 175.276 175.768 -0.492 RESID 100 (D): CA 54.966 54.966 56.314 -1.348 RESID 100 (D): CB 40.876 40.876 41.386 -0.510 RESID 100 (D): H 9.191 9.191 7.903 1.288 RESID 101 (L): N 119.932 119.932 120.666 -0.734 RESID 101 (L): HA 4.801 4.801 4.862 -0.061 RESID 101 (L): C 172.522 172.522 174.533 -2.011 RESID 101 (L): CA 51.365 51.365 51.470 -0.105 RESID 101 (L): CB 45.338 45.338 44.722 0.616 RESID 101 (L): H 7.427 7.427 7.533 -0.106 RESID 103 (P): HA 4.481 4.481 4.388 0.093 RESID 103 (P): C 178.429 178.429 177.441 0.988 RESID 103 (P): CA 62.922 62.922 63.245 -0.323 RESID 103 (P): CB 31.422 31.422 31.442 -0.020 RESID 104 (G): N 113.733 113.733 113.129 0.604 RESID 104 (G): C 172.144 172.144 173.198 -1.054 RESID 104 (G): CA 45.964 45.964 45.293 0.671 RESID 104 (G): H 9.826 9.826 8.585 1.241 RESID 105 (V): N 116.265 116.265 113.676 2.589 RESID 105 (V): HA 4.704 4.704 5.375 -0.671 RESID 105 (V): C 174.654 174.654 173.568 1.086 RESID 105 (V): CA 60.523 60.523 58.430 2.093 RESID 105 (V): CB 34.927 34.927 34.647 0.280 RESID 105 (V): H 7.518 7.518 7.217 0.301 RESID 106 (A): N 129.764 129.764 124.549 5.215 RESID 106 (A): HA 5.415 5.415 5.779 -0.364 RESID 106 (A): C 174.954 174.954 175.692 -0.738 RESID 106 (A): CA 51.521 51.521 49.840 1.681 RESID 106 (A): CB 23.733 23.733 22.913 0.820 RESID 106 (A): H 9.484 9.484 8.318 1.166 RESID 107 (K): N 113.733 113.733 119.070 -5.337 RESID 107 (K): HA 4.921 4.921 4.676 0.245 RESID 107 (K): C 176.262 176.262 174.298 1.964 RESID 107 (K): CA 54.574 54.574 56.529 -1.955 RESID 107 (K): CB 39.623 39.623 36.196 3.427 RESID 107 (K): H 8.184 8.184 8.100 0.084 RESID 108 (F): N 122.733 122.733 126.198 -3.465 RESID 108 (F): HA 6.021 6.021 4.617 1.404 RESID 108 (F): C 177.828 177.828 174.383 3.445 RESID 108 (F): CA 56.688 56.688 57.837 -1.149 RESID 108 (F): CB 42.128 42.128 40.807 1.321 RESID 108 (F): H 11.610 11.610 8.922 2.688 RESID 109 (K): N 122.733 122.733 127.530 -4.797 RESID 109 (K): HA 4.603 4.603 4.433 0.170 RESID 109 (K): C 173.152 173.152 173.649 -0.497 RESID 109 (K): CA 56.218 56.218 53.976 2.242 RESID 109 (K): CB 38.449 38.449 34.999 3.450 RESID 109 (K): H 9.275 9.275 7.658 1.617 RESID 110 (Q): N 126.952 126.952 125.923 1.029 RESID 110 (Q): HA 4.126 4.126 4.345 -0.219 RESID 110 (Q): C 175.040 175.040 175.866 -0.826 RESID 110 (Q): CA 55.891 55.891 55.128 0.763 RESID 110 (Q): CB 29.447 29.447 31.057 -1.610 RESID 110 (Q): H 8.910 8.910 8.495 0.415 RESID 111 (G): N 113.910 113.910 114.113 -0.203 RESID 111 (G): C 171.543 171.543 173.488 -1.945 RESID 111 (G): CA 44.633 44.633 44.612 0.021 RESID 111 (G): H 7.170 7.170 8.022 -0.852 RESID 112 (G): N 102.365 102.365 112.336 -9.971 RESID 112 (G): C 174.954 174.954 173.338 1.616 RESID 112 (G): CA 43.381 43.381 44.661 -1.280 RESID 112 (G): H 7.634 7.634 8.192 -0.558 RESID 113 (G): N 104.247 104.247 110.517 -6.270 RESID 113 (G): C 174.737 174.737 172.250 2.487 RESID 113 (G): CA 44.405 44.405 45.224 -0.819 RESID 113 (G): H 8.109 8.109 8.618 -0.509 RESID 114 (H): N 114.133 114.133 117.457 -3.324 RESID 114 (H): HA 4.521 4.521 4.885 -0.364 RESID 114 (H): CA 55.197 55.197 54.172 1.025 RESID 114 (H): CB 31.659 31.659 32.349 -0.690 RESID 114 (H): H 7.472 7.472 7.868 -0.396 RESID 115 (G): N 111.756 111.756 108.538 3.218 RESID 115 (G): C 175.298 175.298 175.069 0.229 RESID 115 (G): CA 46.908 46.908 44.513 2.395 RESID 115 (G): H 8.472 8.472 8.622 -0.150 RESID 116 (G): N 112.890 112.890 108.251 4.639 RESID 116 (G): C 174.010 174.010 173.509 0.501 RESID 116 (G): CA 44.718 44.718 45.517 -0.799 RESID 116 (G): H 11.124 11.124 8.483 2.641 RESID 117 (H): N 124.702 124.702 120.245 4.457 RESID 117 (H): HA 4.534 4.534 4.820 -0.286 RESID 117 (H): C 177.485 177.485 174.647 2.838 RESID 117 (H): CA 57.152 57.152 55.023 2.129 RESID 117 (H): CB 32.422 32.422 33.432 -1.010 RESID 117 (H): H 8.275 8.275 8.250 0.025 RESID 118 (N): HA 4.353 4.353 4.490 -0.137 RESID 118 (N): C 178.751 178.751 177.455 1.296 RESID 118 (N): CA 56.610 56.610 57.374 -0.764 RESID 118 (N): CB 38.214 38.214 38.400 -0.186 RESID 119 (G): N 112.608 112.608 106.624 5.984 RESID 119 (G): C 177.163 177.163 175.567 1.596 RESID 119 (G): CA 47.373 47.373 46.718 0.655 RESID 119 (G): H 9.608 9.608 8.664 0.944 RESID 120 (L): N 125.827 125.827 121.671 4.156 RESID 120 (L): HA 3.973 3.973 4.227 -0.254 RESID 120 (L): C 178.729 178.729 178.503 0.226 RESID 120 (L): CA 57.940 57.940 56.996 0.944 RESID 120 (L): CB 42.833 42.833 41.729 1.104 RESID 120 (L): H 8.199 8.199 7.484 0.715 RESID 121 (K): N 119.921 119.921 119.500 0.421 RESID 121 (K): HA 3.681 3.681 4.085 -0.404 RESID 121 (K): C 178.708 178.708 178.708 0.000 RESID 121 (K): CA 60.837 60.837 58.492 2.345 RESID 121 (K): CB 33.204 33.204 31.768 1.436 RESID 121 (K): H 8.760 8.760 8.255 0.505 RESID 122 (D): N 117.389 117.389 120.608 -3.219 RESID 122 (D): HA 4.550 4.550 4.409 0.141 RESID 122 (D): C 178.107 178.107 177.954 0.153 RESID 122 (D): CA 58.175 58.175 57.991 0.184 RESID 122 (D): CB 43.694 43.694 40.577 3.117 RESID 122 (D): H 7.245 7.245 8.814 -1.569 RESID 123 (T): N 116.546 116.546 110.217 6.329 RESID 123 (T): HA 3.830 3.830 4.010 -0.180 RESID 123 (T): C 174.696 174.696 175.972 -1.276 RESID 123 (T): CA 69.447 69.447 64.965 4.482 RESID 123 (T): CB 67.803 67.803 68.599 -0.796 RESID 123 (T): H 7.639 7.639 7.770 -0.131 RESID 124 (I): N 118.736 118.736 122.039 -3.303 RESID 124 (I): HA 4.393 4.393 3.782 0.611 RESID 124 (I): C 179.051 179.051 177.668 1.383 RESID 124 (I): CA 65.453 65.453 64.314 1.139 RESID 124 (I): CB 39.578 39.578 37.983 1.595 RESID 124 (I): H 8.078 8.078 7.629 0.449 RESID 125 (S): N 110.921 110.921 115.802 -4.881 RESID 125 (S): HA 4.177 4.177 4.178 -0.001 RESID 125 (S): C 178.729 178.729 176.229 2.500 RESID 125 (S): CA 61.619 61.619 60.955 0.664 RESID 125 (S): CB 63.263 63.263 62.652 0.611 RESID 125 (S): H 7.397 7.397 8.023 -0.626 RESID 126 (K): N 119.572 119.572 119.401 0.171 RESID 126 (K): HA 4.247 4.247 4.273 -0.026 RESID 126 (K): C 178.407 178.407 177.325 1.082 RESID 126 (K): CA 58.019 58.019 56.395 1.624 RESID 126 (K): CB 31.874 31.874 32.168 -0.294 RESID 126 (K): H 8.457 8.457 8.065 0.392 RESID 127 (L): N 119.633 119.633 116.752 2.881 RESID 127 (L): HA 4.565 4.565 4.275 0.290 RESID 127 (L): C 176.542 176.542 177.381 -0.839 RESID 127 (L): CA 54.291 54.291 55.340 -1.048 RESID 127 (L): CB 40.451 40.451 42.974 -2.523 RESID 127 (L): H 7.753 7.753 7.593 0.160 RESID 128 (G): N 107.827 107.827 107.210 0.617 RESID 128 (G): C 179.094 179.094 172.709 6.385 RESID 128 (G): CA 46.903 46.903 44.808 2.095 RESID 128 (G): H 7.773 7.773 8.019 -0.246 RESID 129 (N): N 115.879 115.879 122.568 -6.689 RESID 129 (N): HA 4.352 4.352 4.819 -0.467 RESID 129 (N): C 175.028 175.028 174.583 0.445 RESID 129 (N): CA 54.261 54.261 51.885 2.376 RESID 129 (N): CB 37.040 37.040 38.286 -1.246 RESID 129 (N): H 8.246 8.246 8.616 -0.370 RESID 131 (K): HA 4.694 4.694 4.681 0.013 RESID 131 (K): C 178.450 178.450 176.611 1.839 RESID 131 (K): CA 56.554 56.554 56.957 -0.403 RESID 131 (K): CB 33.204 33.204 33.608 -0.404 RESID 132 (E): N 119.297 119.297 119.537 -0.240 RESID 132 (E): HA 3.873 3.873 4.124 -0.251 RESID 132 (E): C 175.318 175.318 175.315 0.003 RESID 132 (E): CA 56.923 56.923 56.161 0.762 RESID 132 (E): CB 27.803 27.803 29.196 -1.393 RESID 132 (E): H 8.699 8.699 8.424 0.275 RESID 133 (F): N 114.296 114.296 115.188 -0.892 RESID 133 (F): HA 5.067 5.067 4.625 0.442 RESID 133 (F): C 177.785 177.785 174.768 3.017 RESID 133 (F): CA 55.201 55.201 55.655 -0.454 RESID 133 (F): CB 40.249 40.249 38.972 1.276 RESID 133 (F): H 6.669 6.669 7.402 -0.733 RESID 134 (Y): N 121.046 121.046 121.554 -0.508 RESID 134 (Y): HA 4.973 4.973 5.028 -0.055 RESID 134 (Y): C 176.219 176.219 176.116 0.103 RESID 134 (Y): CA 59.506 59.506 55.783 3.723 RESID 134 (Y): CB 41.658 41.658 40.634 1.024 RESID 134 (Y): H 9.230 9.230 8.019 1.211 RESID 135 (R): N 119.639 119.639 117.884 1.755 RESID 135 (R): HA 5.908 5.908 5.028 0.880 RESID 135 (R): C 174.353 174.353 173.736 0.617 RESID 135 (R): CA 54.758 54.758 55.695 -0.937 RESID 135 (R): CB 32.187 32.187 33.715 -1.528 RESID 135 (R): H 9.896 9.896 8.518 1.378 RESID 136 (L): N 126.108 126.108 117.677 8.431 RESID 136 (L): HA 4.858 4.858 5.309 -0.451 RESID 136 (L): C 173.131 173.131 175.913 -2.782 RESID 136 (L): CA 54.731 54.731 53.446 1.285 RESID 136 (L): CB 42.989 42.989 44.744 -1.755 RESID 136 (L): H 8.601 8.601 9.122 -0.521 RESID 137 (R): N 124.421 124.421 119.524 4.897 RESID 137 (R): HA 3.540 3.540 4.488 -0.948 RESID 137 (R): C 174.010 174.010 175.162 -1.152 RESID 137 (R): CA 54.484 54.484 54.882 -0.398 RESID 137 (R): CB 32.265 32.265 31.943 0.322 RESID 137 (R): H 9.230 9.230 9.003 0.227 RESID 138 (L): N 125.827 125.827 125.063 0.764 RESID 138 (L): HA 4.449 4.449 4.946 -0.497 RESID 138 (L): C 175.940 175.940 176.249 -0.309 RESID 138 (L): CA 53.870 53.870 53.328 0.541 RESID 138 (L): CB 41.580 41.580 42.609 -1.029 RESID 138 (L): H 8.640 8.640 7.682 0.958 RESID 139 (G): N 113.171 113.171 111.228 1.943 RESID 139 (G): C 174.353 174.353 174.232 0.121 RESID 139 (G): CA 48.782 48.782 45.486 3.296 RESID 139 (G): H 8.578 8.578 9.081 -0.503 RESID 140 (I): N 112.046 112.046 119.809 -7.763 RESID 140 (I): HA 4.761 4.761 4.550 0.211 RESID 140 (I): C 178.707 178.707 174.951 3.756 RESID 140 (I): CA 60.837 60.837 60.249 0.588 RESID 140 (I): CB 42.050 42.050 39.411 2.639 RESID 140 (I): H 8.125 8.125 8.893 -0.768 RESID 141 (G): N 116.265 116.265 108.934 7.331 RESID 141 (G): C 167.232 167.232 172.568 -5.336 RESID 141 (G): CA 45.416 45.416 44.546 0.870 RESID 141 (G): H 9.411 9.411 7.816 1.595 RESID 142 (H): N 113.452 113.452 121.811 -8.359 RESID 142 (H): HA 4.365 4.365 4.848 -0.483 RESID 142 (H): C 175.640 175.640 173.385 2.255 RESID 142 (H): CA 53.087 53.087 51.657 1.429 RESID 142 (H): CB 34.613 34.613 30.705 3.908 RESID 142 (H): H 7.578 7.578 8.367 -0.789 RESID 143 (P): HA 4.623 4.623 4.398 0.225 RESID 143 (P): C 176.842 176.842 175.910 0.932 RESID 143 (P): CA 62.922 62.922 63.044 -0.122 RESID 143 (P): CB 32.828 32.828 31.949 0.879 RESID 144 (G): N 106.468 106.468 111.228 -4.760 RESID 144 (G): C 173.411 173.411 173.809 -0.398 RESID 144 (G): CA 45.221 45.221 45.450 -0.229 RESID 144 (G): H 8.133 8.133 8.526 -0.393 RESID 145 (H): N 117.271 117.271 123.003 -5.732 RESID 145 (H): HA 4.534 4.534 4.901 -0.367 RESID 145 (H): C 176.636 176.636 176.018 0.618 RESID 145 (H): CA 57.079 57.079 55.685 1.394 RESID 145 (H): CB 34.144 34.144 31.210 2.934 RESID 145 (H): H 7.067 7.067 9.095 -2.028 RESID 146 (K): HA 4.242 4.242 4.156 0.086 RESID 146 (K): C 178.429 178.429 177.411 1.018 RESID 146 (K): CA 59.547 59.547 59.400 0.147 RESID 146 (K): CB 32.266 32.266 32.517 -0.252 RESID 147 (D): N 122.171 122.171 117.053 5.118 RESID 147 (D): HA 4.637 4.637 4.682 -0.045 RESID 147 (D): C 177.442 177.442 176.834 0.608 RESID 147 (D): CA 56.140 56.140 55.969 0.171 RESID 147 (D): CB 40.093 40.093 40.969 -0.876 RESID 147 (D): H 10.805 10.805 8.576 2.229 RESID 148 (K): N 116.546 116.546 119.375 -2.829 RESID 148 (K): HA 4.514 4.514 4.512 0.002 RESID 148 (K): C 177.163 177.163 177.227 -0.064 RESID 148 (K): CA 55.827 55.827 54.534 1.293 RESID 148 (K): CB 34.613 34.613 31.980 2.633 RESID 148 (K): H 7.775 7.775 7.786 -0.011 RESID 149 (V): N 121.046 121.046 116.983 4.063 RESID 149 (V): HA 3.245 3.245 3.388 -0.143 RESID 149 (V): C 176.241 176.241 176.792 -0.551 RESID 149 (V): CA 68.195 68.195 65.790 2.405 RESID 149 (V): CB 32.109 32.109 31.394 0.715 RESID 149 (V): H 7.366 7.366 7.426 -0.060 RESID 150 (A): N 121.889 121.889 121.444 0.445 RESID 150 (A): HA 4.049 4.049 4.089 -0.040 RESID 150 (A): C 180.016 180.016 179.192 0.824 RESID 150 (A): CA 55.827 55.827 54.272 1.555 RESID 150 (A): CB 17.627 17.627 18.052 -0.425 RESID 150 (A): H 8.675 8.675 8.220 0.455 RESID 151 (G): N 102.202 102.202 105.664 -3.462 RESID 151 (G): C 175.919 175.919 175.507 0.412 RESID 151 (G): CA 45.964 45.964 46.481 -0.517 RESID 151 (G): H 8.366 8.366 7.553 0.813 RESID 152 (Y): N 123.296 123.296 120.202 3.094 RESID 152 (Y): HA 4.231 4.231 4.451 -0.220 RESID 152 (Y): C 179.694 179.694 178.686 1.008 RESID 152 (Y): CA 61.385 61.385 58.468 2.917 RESID 152 (Y): CB 40.484 40.484 37.801 2.683 RESID 152 (Y): H 7.942 7.942 7.217 0.725 RESID 153 (V): N 112.890 112.890 119.475 -6.585 RESID 153 (V): HA 4.028 4.028 3.827 0.201 RESID 153 (V): C 175.620 175.620 176.663 -1.043 RESID 153 (V): CA 65.142 65.142 66.895 -1.754 RESID 153 (V): CB 31.091 31.091 31.994 -0.903 RESID 153 (V): H 8.618 8.618 8.019 0.599 RESID 154 (L): N 117.108 117.108 111.746 5.362 RESID 154 (L): HA 4.717 4.717 4.777 -0.060 RESID 154 (L): C 175.297 175.297 175.899 -0.602 RESID 154 (L): CA 53.948 53.948 53.331 0.617 RESID 154 (L): CB 40.641 40.641 40.715 -0.074 RESID 154 (L): H 6.897 6.897 7.255 -0.358 RESID 155 (G): N 107.827 107.827 108.700 -0.873 RESID 155 (G): C 171.844 171.844 172.916 -1.072 RESID 155 (G): CA 43.615 43.615 43.932 -0.317 RESID 155 (G): H 7.351 7.351 7.837 -0.486 RESID 156 (K): N 118.233 118.233 119.943 -1.710 RESID 156 (K): HA 4.656 4.656 4.456 0.200 RESID 156 (K): C 176.541 176.541 176.617 -0.076 RESID 156 (K): CA 54.887 54.887 55.631 -0.744 RESID 156 (K): CB 33.518 33.518 33.318 0.200 RESID 156 (K): H 8.154 8.154 8.490 -0.336 RESID 157 (A): N 130.608 130.608 129.987 0.621 RESID 157 (A): HA 4.394 4.394 4.640 -0.246 RESID 157 (A): C 175.876 175.876 175.143 0.733 RESID 157 (A): CA 50.895 50.895 49.532 1.363 RESID 157 (A): CB 17.784 17.784 18.480 -0.696 RESID 157 (A): H 9.777 9.777 8.313 1.464 RESID 158 (P): HA 4.516 4.516 4.380 0.136 RESID 158 (P): C 176.532 176.532 177.228 -0.696 RESID 158 (P): CA 62.167 62.167 62.560 -0.394 RESID 158 (P): CB 32.343 32.343 32.227 0.116 RESID 159 (A): N 123.733 123.733 126.973 -3.240 RESID 159 (A): HA 4.044 4.044 3.982 0.062 RESID 159 (A): C 179.706 179.706 179.281 0.425 RESID 159 (A): CA 56.766 56.766 55.345 1.421 RESID 159 (A): CB 18.879 18.879 18.534 0.345 RESID 159 (A): H 8.575 8.575 8.585 -0.010 RESID 160 (K): N 116.796 116.796 115.878 0.918 RESID 160 (K): HA 4.157 4.157 4.269 -0.112 RESID 160 (K): C 179.115 179.115 177.775 1.340 RESID 160 (K): CA 58.958 58.958 58.469 0.489 RESID 160 (K): CB 31.561 31.561 31.889 -0.328 RESID 160 (K): H 8.883 8.883 8.313 0.570 RESID 161 (E): N 118.514 118.514 119.632 -1.118 RESID 161 (E): HA 4.114 4.114 4.130 -0.016 RESID 161 (E): C 178.707 178.707 179.276 -0.569 RESID 161 (E): CA 59.349 59.349 57.991 1.358 RESID 161 (E): CB 31.247 31.247 30.114 1.133 RESID 161 (E): H 6.988 6.988 7.797 -0.809 RESID 162 (Q): N 120.202 120.202 119.754 0.448 RESID 162 (Q): HA 3.700 3.700 3.965 -0.265 RESID 162 (Q): C 177.184 177.184 178.185 -1.001 RESID 162 (Q): CA 58.019 58.019 58.773 -0.754 RESID 162 (Q): CB 28.273 28.273 28.417 -0.144 RESID 162 (Q): H 8.988 8.988 8.397 0.591 RESID 163 (E): N 117.952 117.952 119.737 -1.785 RESID 163 (E): HA 4.140 4.140 4.110 0.030 RESID 163 (E): C 180.273 180.273 178.907 1.366 RESID 163 (E): CA 59.897 59.897 59.373 0.524 RESID 163 (E): CB 29.760 29.760 29.315 0.445 RESID 163 (E): H 8.063 8.063 8.379 -0.316 RESID 164 (C): N 118.796 118.796 116.799 1.997 RESID 164 (C): HA 4.140 4.140 4.245 -0.105 RESID 164 (C): C 176.562 176.562 176.658 -0.096 RESID 164 (C): CA 63.420 63.420 62.407 1.013 RESID 164 (C): CB 26.316 26.316 26.223 0.093 RESID 164 (C): H 7.306 7.306 7.915 -0.609 RESID 165 (L): N 121.327 121.327 122.455 -1.128 RESID 165 (L): HA 4.297 4.297 4.152 0.145 RESID 165 (L): C 179.029 179.029 178.140 0.889 RESID 165 (L): CA 58.410 58.410 57.592 0.818 RESID 165 (L): CB 42.285 42.285 41.849 0.436 RESID 165 (L): H 8.357 8.357 7.345 1.012 RESID 166 (D): N 119.358 119.358 119.958 -0.600 RESID 166 (D): HA 4.231 4.231 4.411 -0.180 RESID 166 (D): C 179.029 179.029 178.507 0.522 RESID 166 (D): CA 57.392 57.392 58.438 -1.046 RESID 166 (D): CB 39.701 39.701 40.803 -1.102 RESID 166 (D): H 9.169 9.169 8.419 0.750 RESID 167 (A): N 122.171 122.171 121.981 0.190 RESID 167 (A): HA 4.322 4.322 4.159 0.163 RESID 167 (A): C 180.616 180.616 179.467 1.149 RESID 167 (A): CA 54.966 54.966 55.198 -0.232 RESID 167 (A): CB 18.488 18.488 18.439 0.049 RESID 167 (A): H 7.745 7.745 7.893 -0.148 RESID 168 (A): N 122.452 122.452 121.557 0.895 RESID 168 (A): HA 4.064 4.064 4.035 0.029 RESID 168 (A): C 180.917 180.917 179.301 1.616 RESID 168 (A): CA 55.435 55.435 54.873 0.562 RESID 168 (A): CB 17.705 17.705 18.470 -0.764 RESID 168 (A): H 8.164 8.164 7.530 0.634 RESID 169 (V): N 124.702 124.702 118.705 5.997 RESID 169 (V): HA 3.442 3.442 3.640 -0.198 RESID 169 (V): C 177.442 177.442 178.065 -0.623 RESID 169 (V): CA 67.725 67.725 66.782 0.942 RESID 169 (V): CB 31.639 31.639 30.827 0.812 RESID 169 (V): H 9.052 9.052 8.254 0.798 RESID 170 (D): N 119.358 119.358 118.798 0.560 RESID 170 (D): HA 4.235 4.235 4.310 -0.075 RESID 170 (D): C 178.750 178.750 178.374 0.376 RESID 170 (D): CA 57.862 57.862 57.784 0.078 RESID 170 (D): CB 40.719 40.719 40.978 -0.259 RESID 170 (D): H 8.139 8.139 8.415 -0.276 RESID 171 (E): N 119.639 119.639 118.752 0.887 RESID 171 (E): HA 4.142 4.142 4.070 0.072 RESID 171 (E): C 179.050 179.050 178.732 0.318 RESID 171 (E): CA 58.175 58.175 58.555 -0.380 RESID 171 (E): CB 28.116 28.116 28.674 -0.558 RESID 171 (E): H 7.821 7.821 7.533 0.288 RESID 172 (S): N 119.251 119.251 116.488 2.763 RESID 172 (S): HA 3.818 3.818 4.294 -0.476 RESID 172 (S): C 175.919 175.919 176.435 -0.516 RESID 172 (S): CA 64.594 64.594 61.516 3.078 RESID 172 (S): CB 62.794 62.794 62.986 -0.192 RESID 172 (S): H 8.457 8.457 8.494 -0.037 RESID 173 (V): N 121.889 121.889 116.107 5.782 RESID 173 (V): HA 3.462 3.462 4.027 -0.565 RESID 173 (V): C 178.407 178.407 176.920 1.487 RESID 173 (V): CA 67.803 67.803 64.625 3.178 RESID 173 (V): CB 31.404 31.404 31.258 0.146 RESID 173 (V): H 8.316 8.316 7.740 0.576 RESID 174 (R): N 118.796 118.796 119.051 -0.255 RESID 174 (R): HA 4.132 4.132 4.271 -0.139 RESID 174 (R): C 180.938 180.938 178.399 2.539 RESID 174 (R): CA 59.506 59.506 58.686 0.820 RESID 174 (R): CB 30.073 30.073 30.061 0.012 RESID 174 (R): H 7.669 7.669 7.353 0.316 RESID 175 (C): N 117.070 117.070 117.031 0.039 RESID 175 (C): HA 4.327 4.327 4.275 0.052 RESID 175 (C): C 176.541 176.541 176.375 0.166 RESID 175 (C): CA 64.437 64.437 61.100 3.337 RESID 175 (C): CB 27.255 27.255 27.559 -0.304 RESID 175 (C): H 8.649 8.649 8.408 0.241 RESID 176 (L): N 125.264 125.264 121.192 4.072 RESID 176 (L): HA 4.080 4.080 3.951 0.129 RESID 176 (L): C 178.450 178.450 178.993 -0.543 RESID 176 (L): CA 57.862 57.862 57.493 0.369 RESID 176 (L): CB 41.893 41.893 41.227 0.666 RESID 176 (L): H 8.699 8.699 8.010 0.689 RESID 177 (E): N 118.260 118.260 119.627 -1.367 RESID 177 (E): HA 3.761 3.761 4.014 -0.253 RESID 177 (E): C 179.029 179.029 178.749 0.280 RESID 177 (E): CA 60.523 60.523 59.319 1.204 RESID 177 (E): CB 29.212 29.212 29.436 -0.224 RESID 177 (E): H 7.533 7.533 7.596 -0.063 RESID 178 (I): N 118.788 118.788 119.939 -1.151 RESID 178 (I): HA 3.677 3.677 3.688 -0.011 RESID 178 (I): C 177.785 177.785 178.166 -0.381 RESID 178 (I): CA 65.142 65.142 64.486 0.656 RESID 178 (I): CB 38.527 38.527 37.723 0.804 RESID 178 (I): H 7.384 7.384 7.201 0.183 RESID 179 (L): N 123.577 123.577 121.960 1.617 RESID 179 (L): HA 3.700 3.700 4.062 -0.362 RESID 179 (L): C 178.129 178.129 178.148 -0.019 RESID 179 (L): CA 58.645 58.645 57.799 0.846 RESID 179 (L): CB 41.893 41.893 42.547 -0.654 RESID 179 (L): H 8.503 8.503 8.055 0.448 RESID 180 (M): N 113.171 113.171 113.444 -0.273 RESID 180 (M): HA 4.186 4.186 4.326 -0.140 RESID 180 (M): C 176.498 176.498 177.394 -0.896 RESID 180 (M): CA 55.905 55.905 57.841 -1.936 RESID 180 (M): CB 31.013 31.013 32.853 -1.840 RESID 180 (M): H 7.139 7.139 7.570 -0.431 RESID 181 (K): N 117.952 117.952 121.817 -3.865 RESID 181 (K): HA 4.273 4.273 4.289 -0.016 RESID 181 (K): C 176.542 176.542 177.047 -0.505 RESID 181 (K): CA 58.723 58.723 58.227 0.496 RESID 181 (K): CB 34.927 34.927 33.588 1.339 RESID 181 (K): H 7.665 7.665 7.651 0.014 RESID 182 (D): N 116.827 116.827 117.005 -0.178 RESID 182 (D): HA 4.920 4.920 4.796 0.124 RESID 182 (D): C 177.485 177.485 174.498 2.987 RESID 182 (D): CA 54.887 54.887 53.156 1.731 RESID 182 (D): CB 44.790 44.790 43.638 1.152 RESID 182 (D): H 9.191 9.191 8.227 0.964 RESID 183 (G): N 110.358 110.358 106.806 3.552 RESID 183 (G): C 173.410 173.410 173.815 -0.405 RESID 183 (G): CA 44.641 44.641 44.491 0.150 RESID 183 (G): H 7.745 7.745 7.378 0.367 RESID 184 (L): N 118.796 118.796 117.090 1.706 RESID 184 (L): HA 3.700 3.700 3.926 -0.226 RESID 184 (L): C 177.506 177.506 177.803 -0.297 RESID 184 (L): CA 58.410 58.410 57.438 0.972 RESID 184 (L): CB 42.206 42.206 41.559 0.647 RESID 184 (L): H 8.381 8.381 8.414 -0.033 RESID 185 (T): N 115.421 115.421 114.173 1.248 RESID 185 (T): HA 3.819 3.819 3.958 -0.139 RESID 185 (T): C 176.520 176.520 176.202 0.318 RESID 185 (T): CA 67.021 67.021 65.653 1.368 RESID 185 (T): CB 68.351 68.351 68.274 0.077 RESID 185 (T): H 8.336 8.336 8.106 0.230 RESID 186 (K): N 120.202 120.202 121.868 -1.666 RESID 186 (K): HA 3.958 3.958 4.079 -0.121 RESID 186 (K): C 179.329 179.329 178.366 0.963 RESID 186 (K): CA 59.547 59.547 58.737 0.810 RESID 186 (K): CB 32.343 32.343 31.679 0.664 RESID 186 (K): H 8.237 8.237 7.358 0.879 RESID 187 (A): N 121.889 121.889 121.881 0.008 RESID 187 (A): HA 3.913 3.913 4.013 -0.100 RESID 187 (A): C 178.772 178.772 179.634 -0.862 RESID 187 (A): CA 55.905 55.905 54.970 0.935 RESID 187 (A): CB 19.584 19.584 18.055 1.529 RESID 187 (A): H 7.566 7.566 7.509 0.057 RESID 188 (Q): N 117.952 117.952 119.070 -1.118 RESID 188 (Q): HA 3.809 3.809 3.975 -0.166 RESID 188 (Q): C 176.863 176.863 178.009 -1.146 RESID 188 (Q): CA 59.036 59.036 58.764 0.272 RESID 188 (Q): CB 29.056 29.056 28.304 0.752 RESID 188 (Q): H 9.125 9.125 8.397 0.728 RESID 189 (N): N 117.100 117.100 116.600 0.500 RESID 189 (N): HA 4.426 4.426 4.264 0.162 RESID 189 (N): C 177.463 177.463 177.063 0.400 RESID 189 (N): CA 55.670 55.670 56.246 -0.576 RESID 189 (N): CB 37.979 37.979 38.468 -0.489 RESID 189 (N): H 8.275 8.275 8.046 0.229 RESID 190 (R): N 117.389 117.389 120.370 -2.981 RESID 190 (R): HA 4.495 4.495 4.219 0.276 RESID 190 (R): C 178.428 178.428 178.476 -0.048 RESID 190 (R): CA 59.036 59.036 57.300 1.736 RESID 190 (R): CB 29.760 29.760 29.609 0.151 RESID 190 (R): H 7.230 7.230 7.229 0.001 RESID 191 (L): N 122.155 122.155 121.887 0.268 RESID 191 (L): HA 4.140 4.140 4.415 -0.275 RESID 191 (L): C 179.373 179.373 179.437 -0.064 RESID 191 (L): CA 58.645 58.645 58.028 0.617 RESID 191 (L): CB 41.502 41.502 41.991 -0.489 RESID 191 (L): H 8.624 8.624 8.679 -0.055 RESID 192 (H): N 113.452 113.452 111.071 2.381 RESID 192 (H): HA 5.091 5.091 5.054 0.037 RESID 192 (H): C 177.163 177.163 175.968 1.195 RESID 192 (H): CA 57.001 57.001 56.104 0.897 RESID 192 (H): CB 28.351 28.351 28.907 -0.556 RESID 192 (H): H 9.017 9.017 7.626 1.391 RESID 193 (T): N 110.077 110.077 114.486 -4.409 RESID 193 (T): HA 4.499 4.499 4.323 0.176 RESID 193 (T): C 174.053 174.053 174.114 -0.061 RESID 193 (T): CA 62.011 62.011 64.408 -2.397 RESID 193 (T): CB 69.995 69.995 69.704 0.291 RESID 193 (T): H 7.632 7.632 7.372 0.260 RESID 194 (F): N 124.702 124.702 125.208 -0.506 RESID 194 (F): HA 4.449 4.449 4.499 -0.050 RESID 194 (F): C 175.640 175.640 173.507 2.133 RESID 194 (F): CA 59.271 59.271 57.875 1.396 RESID 194 (F): CB 39.858 39.858 40.070 -0.212 RESID 194 (F): H 7.722 7.722 7.860 -0.138 RESID 195 (K): N 128.639 128.639 126.371 2.268 RESID 195 (K): HA 4.195 4.195 5.203 -1.008 RESID 195 (K): C 174.032 174.032 174.338 -0.306 RESID 195 (K): CA 56.453 56.453 53.238 3.215 RESID 195 (K): CB 34.927 34.927 35.755 -0.828 RESID 195 (K): H 7.615 7.615 7.512 0.103 RESID 196 (A): N 129.483 129.483 125.462 4.021 RESID 196 (A): HA 4.279 4.279 4.115 0.164 RESID 196 (A): C 175.619 175.619 176.750 -1.131 RESID 196 (A): CA 52.148 52.148 52.543 -0.395 RESID 196 (A): CB 20.602 20.602 18.658 1.944 RESID 196 (A): H 8.324 8.324 8.011 0.313 N HA C CA CB H RESID 3 (S): 0.092 -0.325 -1.555 -1.765 -0.045 -0.665 RESID 4 (Q): 3.518 -0.331 0.326 0.025 -0.691 -0.042 RESID 5 (P): ----- -0.112 0.082 1.979 -0.009 ----- RESID 6 (I): -5.009 0.024 -0.826 -2.218 0.427 -0.575 RESID 7 (K): -3.101 -0.130 0.538 1.866 3.508 0.858 RESID 8 (L): 3.582 0.309 -2.318 -2.152 -0.129 0.176 RESID 9 (L): 2.633 -0.064 -1.077 -0.680 -0.974 -0.393 RESID 10 (V): 1.671 0.349 -0.571 -1.221 0.315 0.240 RESID 11 (G): 2.116 ----- -1.560 1.556 ----- -0.441 RESID 12 (L): -6.245 -0.705 1.374 1.636 -2.761 -1.419 RESID 13 (A): -3.334 -0.220 2.724 1.771 4.510 0.392 RESID 14 (N): -3.341 -0.565 -0.291 0.717 0.866 0.780 RESID 17 (P): ----- 0.204 0.694 0.486 -0.068 ----- RESID 18 (E): 1.485 0.059 0.176 -0.099 -0.407 1.216 RESID 19 (Y): 0.774 -1.432 -0.064 2.481 1.096 -0.283 RESID 20 (A): 0.509 -0.033 0.528 2.201 0.781 -0.536 RESID 21 (K): -0.679 0.523 0.209 -2.491 -0.311 1.332 RESID 22 (T): -5.561 0.170 1.305 -1.370 1.804 0.490 RESID 23 (R): -3.277 0.574 -0.770 1.780 1.423 -0.357 RESID 24 (H): -1.370 -0.993 -1.133 -1.943 1.413 -0.344 RESID 25 (N): -1.246 -0.100 -0.665 -0.606 -0.044 -0.511 RESID 26 (A): -3.056 0.797 -0.579 -1.304 0.176 -0.655 RESID 27 (G): -4.567 ----- 0.864 0.305 ----- 1.010 RESID 28 (A): -1.021 -0.191 0.337 1.463 -0.006 -0.383 RESID 29 (W): -2.267 0.359 1.705 -2.655 -1.249 -0.897 RESID 30 (V): 0.783 -0.298 -0.841 0.590 0.890 -0.278 RESID 31 (V): -3.342 -0.420 -0.921 0.760 0.636 -0.274 RESID 32 (E): -1.155 -0.101 1.241 0.697 0.698 1.285 RESID 33 (E): -0.489 0.491 -0.957 -0.234 -0.131 0.402 RESID 34 (L): 1.056 0.037 -0.428 0.584 0.899 0.484 RESID 35 (A): -2.907 -0.114 -0.874 0.504 -0.874 0.480 RESID 36 (R): -0.297 -0.062 2.906 0.922 0.027 0.371 RESID 37 (I): 0.114 -0.130 -0.593 0.364 0.594 0.118 RESID 38 (H): -0.506 -0.112 -1.335 0.633 -0.815 -0.132 RESID 39 (N): -0.690 -0.058 0.548 0.797 0.229 0.075 RESID 40 (V): 0.753 -0.251 -0.117 1.182 -0.229 0.716 RESID 41 (T): 0.849 -0.122 -0.058 -0.045 0.514 0.203 RESID 42 (L): -0.505 -0.124 -0.658 0.211 0.808 0.090 RESID 43 (K): -3.185 0.057 0.055 -0.843 2.442 -0.408 RESID 44 (N): -1.175 -0.639 -0.531 2.735 0.735 -0.032 RESID 45 (E): 5.004 -0.393 -1.529 0.023 1.622 0.678 RESID 46 (P): ----- -0.535 -1.476 0.149 0.335 ----- RESID 47 (K): -0.223 -0.439 -2.474 -0.678 -0.442 0.160 RESID 48 (F): 1.350 0.157 -3.027 -2.513 -0.270 0.147 RESID 49 (F): -10.315 -0.256 1.341 -0.231 -1.204 -1.565 RESID 50 (G): 29.295 ----- -1.029 1.865 ----- -0.795 RESID 51 (L): -2.368 -0.256 1.947 -0.796 -0.136 -0.093 RESID 52 (T): -10.646 -0.050 0.602 -1.112 0.749 -0.124 RESID 53 (G): -6.194 ----- 0.034 0.483 ----- -1.354 RESID 54 (R): -4.610 -0.381 -2.344 1.144 1.715 -0.083 RESID 55 (L): 0.769 0.108 -0.671 0.847 0.216 -0.116 RESID 56 (L): -4.165 0.217 0.304 -0.557 1.048 0.050 RESID 57 (I): 4.099 -0.326 -0.145 0.564 -0.079 -0.127 RESID 58 (N): 2.229 0.016 -0.065 -1.074 0.062 0.269 RESID 59 (S): -6.891 -0.664 -1.425 1.679 -3.246 0.157 RESID 60 (Q): -2.087 0.029 0.278 -0.382 -0.229 0.426 RESID 61 (E): -1.641 0.223 -0.663 0.754 2.028 0.053 RESID 62 (L): 2.535 -0.045 -1.104 -0.168 2.313 0.123 RESID 63 (R): 0.856 0.055 0.246 0.713 0.415 -1.052 RESID 64 (V): -13.290 0.363 0.714 -1.931 -0.716 -0.842 RESID 65 (L): -8.090 0.169 0.193 -0.004 1.051 -0.804 RESID 66 (I): 0.747 -0.147 0.392 1.718 -0.198 -0.099 RESID 67 (P): ----- -0.106 1.014 0.662 0.444 ----- RESID 68 (T): 2.267 0.338 -0.952 -4.207 -1.488 1.334 RESID 69 (T): -6.480 -0.632 4.151 0.798 -0.041 -0.867 RESID 70 (F): -11.026 -0.258 3.829 4.075 0.345 -0.943 RESID 71 (M): 2.394 -0.445 1.619 1.420 -1.414 0.880 RESID 72 (N): -1.688 -0.508 -3.974 -0.657 -2.220 0.616 RESID 73 (L): -1.568 0.755 -1.316 -2.946 1.970 -0.950 RESID 74 (S): -2.450 -0.120 -1.088 1.932 3.634 -0.404 RESID 75 (G): -1.759 ----- -0.942 1.626 ----- 1.979 RESID 76 (K): -1.670 -0.001 0.527 -0.199 0.475 0.430 RESID 77 (A): -2.233 0.087 -2.118 -0.053 2.272 -1.028 RESID 78 (I): -3.255 -0.418 -0.634 1.009 1.604 -0.452 RESID 79 (A): -4.743 0.123 0.171 -0.057 0.402 0.330 RESID 80 (A): -1.965 0.574 1.998 1.385 0.326 0.010 RESID 81 (L): -0.303 0.239 0.411 2.109 1.592 0.076 RESID 82 (A): 1.221 -0.051 1.056 1.105 -0.729 0.589 RESID 83 (N): -4.206 0.097 0.336 -0.353 -0.037 1.414 RESID 84 (F): 2.670 -0.268 -0.925 1.822 2.314 0.034 RESID 85 (Y): -2.803 0.111 -2.009 0.165 0.889 0.021 RESID 86 (Q): 4.204 -0.014 -0.028 0.666 -0.639 -0.019 RESID 87 (I): 4.226 -0.199 -0.694 2.523 3.279 1.353 RESID 88 (K): 0.438 -0.702 ----- 0.949 -0.247 -0.081 RESID 89 (P): ----- -0.076 -0.745 0.517 -0.117 ----- RESID 90 (E): -3.058 1.054 -0.619 1.577 -0.227 1.381 RESID 91 (E): -0.624 0.253 -0.170 -0.886 0.213 0.151 RESID 92 (I): 1.164 -0.469 -0.856 1.352 2.143 0.559 RESID 93 (M): -1.319 -0.119 -1.610 -0.806 -0.624 0.023 RESID 94 (V): 8.170 -0.447 0.632 0.426 -2.457 1.316 RESID 95 (A): 2.711 0.712 -0.116 -0.022 -0.068 0.814 RESID 96 (H): -2.609 0.002 -2.292 0.393 -0.549 0.803 RESID 97 (D): -4.634 0.431 2.599 -2.025 -0.904 2.448 RESID 98 (E): 1.984 0.519 -0.858 -1.179 1.380 1.251 RESID 99 (L): 9.436 -0.145 0.309 1.029 2.162 -0.188 RESID 100 (D): -7.194 0.065 -0.492 -1.348 -0.510 1.288 RESID 101 (L): -0.734 -0.061 -2.011 -0.105 0.616 -0.106 RESID 103 (P): ----- 0.093 0.988 -0.323 -0.020 ----- RESID 104 (G): 0.604 ----- -1.054 0.671 ----- 1.241 RESID 105 (V): 2.589 -0.671 1.086 2.093 0.280 0.301 RESID 106 (A): 5.215 -0.364 -0.738 1.681 0.820 1.166 RESID 107 (K): -5.337 0.245 1.964 -1.955 3.427 0.084 RESID 108 (F): -3.465 1.404 3.445 -1.149 1.321 2.688 RESID 109 (K): -4.797 0.170 -0.497 2.242 3.450 1.617 RESID 110 (Q): 1.029 -0.219 -0.826 0.763 -1.610 0.415 RESID 111 (G): -0.203 ----- -1.945 0.021 ----- -0.852 RESID 112 (G): -9.971 ----- 1.616 -1.280 ----- -0.558 RESID 113 (G): -6.270 ----- 2.487 -0.819 ----- -0.509 RESID 114 (H): -3.324 -0.364 ----- 1.025 -0.690 -0.396 RESID 115 (G): 3.218 ----- 0.229 2.395 ----- -0.150 RESID 116 (G): 4.639 ----- 0.501 -0.799 ----- 2.641 RESID 117 (H): 4.457 -0.286 2.838 2.129 -1.010 0.025 RESID 118 (N): ----- -0.137 1.296 -0.764 -0.186 ----- RESID 119 (G): 5.984 ----- 1.596 0.655 ----- 0.944 RESID 120 (L): 4.156 -0.254 0.226 0.944 1.104 0.715 RESID 121 (K): 0.421 -0.404 0.000 2.345 1.436 0.505 RESID 122 (D): -3.219 0.141 0.153 0.184 3.117 -1.569 RESID 123 (T): 6.329 -0.180 -1.276 4.482 -0.796 -0.131 RESID 124 (I): -3.303 0.611 1.383 1.139 1.595 0.449 RESID 125 (S): -4.881 -0.001 2.500 0.664 0.611 -0.626 RESID 126 (K): 0.171 -0.026 1.082 1.624 -0.294 0.392 RESID 127 (L): 2.881 0.290 -0.839 -1.048 -2.523 0.160 RESID 128 (G): 0.617 ----- 6.385 2.095 ----- -0.246 RESID 129 (N): -6.689 -0.467 0.445 2.376 -1.246 -0.370 RESID 131 (K): ----- 0.013 1.839 -0.403 -0.404 ----- RESID 132 (E): -0.240 -0.251 0.003 0.762 -1.393 0.275 RESID 133 (F): -0.892 0.442 3.017 -0.454 1.276 -0.733 RESID 134 (Y): -0.508 -0.055 0.103 3.723 1.024 1.211 RESID 135 (R): 1.755 0.880 0.617 -0.937 -1.528 1.378 RESID 136 (L): 8.431 -0.451 -2.782 1.285 -1.755 -0.521 RESID 137 (R): 4.897 -0.948 -1.152 -0.398 0.322 0.227 RESID 138 (L): 0.764 -0.497 -0.309 0.541 -1.029 0.958 RESID 139 (G): 1.943 ----- 0.121 3.296 ----- -0.503 RESID 140 (I): -7.763 0.211 3.756 0.588 2.639 -0.768 RESID 141 (G): 7.331 ----- -5.336 0.870 ----- 1.595 RESID 142 (H): -8.359 -0.483 2.255 1.429 3.908 -0.789 RESID 143 (P): ----- 0.225 0.932 -0.122 0.879 ----- RESID 144 (G): -4.760 ----- -0.398 -0.229 ----- -0.393 RESID 145 (H): -5.732 -0.367 0.618 1.394 2.934 -2.028 RESID 146 (K): ----- 0.086 1.018 0.147 -0.252 ----- RESID 147 (D): 5.118 -0.045 0.608 0.171 -0.876 2.229 RESID 148 (K): -2.829 0.002 -0.064 1.293 2.633 -0.011 RESID 149 (V): 4.063 -0.143 -0.551 2.405 0.715 -0.060 RESID 150 (A): 0.445 -0.040 0.824 1.555 -0.425 0.455 RESID 151 (G): -3.462 ----- 0.412 -0.517 ----- 0.813 RESID 152 (Y): 3.094 -0.220 1.008 2.917 2.683 0.725 RESID 153 (V): -6.585 0.201 -1.043 -1.754 -0.903 0.599 RESID 154 (L): 5.362 -0.060 -0.602 0.617 -0.074 -0.358 RESID 155 (G): -0.873 ----- -1.072 -0.317 ----- -0.486 RESID 156 (K): -1.710 0.200 -0.076 -0.744 0.200 -0.336 RESID 157 (A): 0.621 -0.246 0.733 1.363 -0.696 1.464 RESID 158 (P): ----- 0.136 -0.696 -0.394 0.116 ----- RESID 159 (A): -3.240 0.062 0.425 1.421 0.345 -0.010 RESID 160 (K): 0.918 -0.112 1.340 0.489 -0.328 0.570 RESID 161 (E): -1.118 -0.016 -0.569 1.358 1.133 -0.809 RESID 162 (Q): 0.448 -0.265 -1.001 -0.754 -0.144 0.591 RESID 163 (E): -1.785 0.030 1.366 0.524 0.445 -0.316 RESID 164 (C): 1.997 -0.105 -0.096 1.013 0.093 -0.609 RESID 165 (L): -1.128 0.145 0.889 0.818 0.436 1.012 RESID 166 (D): -0.600 -0.180 0.522 -1.046 -1.102 0.750 RESID 167 (A): 0.190 0.163 1.149 -0.232 0.049 -0.148 RESID 168 (A): 0.895 0.029 1.616 0.562 -0.764 0.634 RESID 169 (V): 5.997 -0.198 -0.623 0.942 0.812 0.798 RESID 170 (D): 0.560 -0.075 0.376 0.078 -0.259 -0.276 RESID 171 (E): 0.887 0.072 0.318 -0.380 -0.558 0.288 RESID 172 (S): 2.763 -0.476 -0.516 3.078 -0.192 -0.037 RESID 173 (V): 5.782 -0.565 1.487 3.178 0.146 0.576 RESID 174 (R): -0.255 -0.139 2.539 0.820 0.012 0.316 RESID 175 (C): 0.039 0.052 0.166 3.337 -0.304 0.241 RESID 176 (L): 4.072 0.129 -0.543 0.369 0.666 0.689 RESID 177 (E): -1.367 -0.253 0.280 1.204 -0.224 -0.063 RESID 178 (I): -1.151 -0.011 -0.381 0.656 0.804 0.183 RESID 179 (L): 1.617 -0.362 -0.019 0.846 -0.654 0.448 RESID 180 (M): -0.273 -0.140 -0.896 -1.936 -1.840 -0.431 RESID 181 (K): -3.865 -0.016 -0.505 0.496 1.339 0.014 RESID 182 (D): -0.178 0.124 2.987 1.731 1.152 0.964 RESID 183 (G): 3.552 ----- -0.405 0.150 ----- 0.367 RESID 184 (L): 1.706 -0.226 -0.297 0.972 0.647 -0.033 RESID 185 (T): 1.248 -0.139 0.318 1.368 0.077 0.230 RESID 186 (K): -1.666 -0.121 0.963 0.810 0.664 0.879 RESID 187 (A): 0.008 -0.100 -0.862 0.935 1.529 0.057 RESID 188 (Q): -1.118 -0.166 -1.146 0.272 0.752 0.728 RESID 189 (N): 0.500 0.162 0.400 -0.576 -0.489 0.229 RESID 190 (R): -2.981 0.276 -0.048 1.736 0.151 0.001 RESID 191 (L): 0.268 -0.275 -0.064 0.617 -0.489 -0.055 RESID 192 (H): 2.381 0.037 1.195 0.897 -0.556 1.391 RESID 193 (T): -4.409 0.176 -0.061 -2.397 0.291 0.260 RESID 194 (F): -0.506 -0.050 2.133 1.396 -0.212 -0.138 RESID 195 (K): 2.268 -1.008 -0.306 3.215 -0.828 0.103 RESID 196 (A): 4.021 0.164 -1.131 -0.395 1.944 0.313 DATA CS_STAT_INFO N RMS: 4.448 ppm Count: 180 Average Difference: 0.416 +/- 4.441 ppm DATA CS_STAT_INFO HA RMS: 0.400 ppm Count: 210 Average Difference: 0.077 +/- 0.393 ppm DATA CS_STAT_INFO C RMS: 1.449 ppm Count: 189 Average Difference: -0.101 +/- 1.449 ppm DATA CS_STAT_INFO CA RMS: 1.463 ppm Count: 191 Average Difference: -0.468 +/- 1.389 ppm DATA CS_STAT_INFO CB RMS: 1.340 ppm Count: 172 Average Difference: -0.333 +/- 1.302 ppm DATA CS_STAT_INFO HN RMS: 0.793 ppm Count: 180 Average Difference: -0.190 +/- 0.772 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 2 (V): N 122.420 122.420 117.529 4.891 RESID 2 (V): HA 4.167 4.167 4.447 -0.280 RESID 2 (V): C 175.919 175.919 175.734 0.185 RESID 2 (V): CA 62.167 62.167 61.057 1.110 RESID 2 (V): CB 33.109 33.109 33.585 -0.476 RESID 2 (V): H 8.260 8.260 8.335 -0.075 RESID 3 (S): N 119.915 119.915 117.157 2.758 RESID 3 (S): HA 4.134 4.134 4.474 -0.340 RESID 3 (S): C 173.731 173.731 174.014 -0.283 RESID 3 (S): CA 58.253 58.253 58.446 -0.193 RESID 3 (S): CB 63.811 63.811 63.713 0.098 RESID 3 (S): H 8.381 8.381 8.516 -0.135 RESID 4 (Q): N 123.810 123.810 121.779 2.031 RESID 4 (Q): HA 4.469 4.469 4.585 -0.116 RESID 4 (Q): C 174.067 174.067 173.584 0.483 RESID 4 (Q): CA 53.478 53.478 52.873 0.605 RESID 4 (Q): CB 29.394 29.394 28.610 0.784 RESID 4 (Q): H 8.412 8.412 7.682 0.730 RESID 5 (P): HA 4.346 4.346 4.461 -0.115 RESID 5 (P): C 176.242 176.242 175.891 0.351 RESID 5 (P): CA 64.328 64.328 62.399 1.929 RESID 5 (P): CB 32.547 32.547 32.197 0.350 RESID 6 (I): N 114.232 114.232 125.218 -10.986 RESID 6 (I): HA 4.171 4.171 3.936 0.235 RESID 6 (I): C 175.577 175.577 176.741 -1.164 RESID 6 (I): CA 59.036 59.036 62.161 -3.125 RESID 6 (I): CB 38.684 38.684 37.772 0.912 RESID 6 (I): H 7.745 7.745 8.530 -0.785 RESID 7 (K): N 121.791 121.791 126.026 -4.235 RESID 7 (K): HA 4.488 4.488 4.273 0.215 RESID 7 (K): C 175.898 175.898 176.334 -0.436 RESID 7 (K): CA 56.766 56.766 57.469 -0.703 RESID 7 (K): CB 37.281 37.281 33.714 3.567 RESID 7 (K): H 9.462 9.462 8.155 1.307 RESID 8 (L): N 122.642 122.642 111.904 10.738 RESID 8 (L): HA 5.187 5.187 5.378 -0.191 RESID 8 (L): C 171.543 171.543 174.356 -2.813 RESID 8 (L): CA 53.219 53.219 53.800 -0.581 RESID 8 (L): CB 45.875 45.875 45.731 0.144 RESID 8 (L): H 7.532 7.532 7.284 0.248 RESID 9 (L): N 128.904 128.904 119.492 9.412 RESID 9 (L): HA 5.551 5.551 5.291 0.260 RESID 9 (L): C 173.410 173.410 175.201 -1.791 RESID 9 (L): CA 53.063 53.063 52.686 0.377 RESID 9 (L): CB 45.563 45.563 44.959 0.604 RESID 9 (L): H 8.900 8.900 8.903 -0.003 RESID 10 (V): N 126.431 126.431 115.116 11.315 RESID 10 (V): HA 5.344 5.344 5.382 -0.038 RESID 10 (V): C 174.353 174.353 175.079 -0.726 RESID 10 (V): CA 58.880 58.880 58.784 0.096 RESID 10 (V): CB 35.250 35.250 34.202 1.048 RESID 10 (V): H 9.246 9.246 9.052 0.194 RESID 11 (G): N 115.421 115.421 109.855 5.566 RESID 11 (G): C 170.943 170.943 172.545 -1.602 RESID 11 (G): CA 45.172 45.172 43.861 1.311 RESID 11 (G): H 8.738 8.738 8.615 0.123 RESID 12 (L): N 119.415 119.415 123.380 -3.965 RESID 12 (L): HA 4.216 4.216 4.824 -0.608 RESID 12 (L): C 176.498 176.498 174.988 1.510 RESID 12 (L): CA 55.749 55.749 54.024 1.725 RESID 12 (L): CB 40.328 40.328 43.691 -3.363 RESID 12 (L): H 7.423 7.423 8.846 -1.423 RESID 13 (A): N 121.608 121.608 123.577 -1.969 RESID 13 (A): HA 4.368 4.368 4.432 -0.064 RESID 13 (A): C 177.463 177.463 174.703 2.760 RESID 13 (A): CA 52.774 52.774 50.738 2.036 RESID 13 (A): CB 25.641 25.641 21.390 4.251 RESID 13 (A): H 8.627 8.627 8.095 0.532 RESID 14 (N): N 116.827 116.827 118.603 -1.776 RESID 14 (N): HA 4.404 4.404 4.586 -0.182 RESID 14 (N): C 173.431 173.431 173.399 0.032 RESID 14 (N): CA 51.052 51.052 52.653 -1.601 RESID 14 (N): CB 40.484 40.484 38.591 1.893 RESID 14 (N): H 8.896 8.896 7.866 1.030 RESID 17 (P): HA 4.357 4.357 4.212 0.145 RESID 17 (P): C 179.073 179.073 177.818 1.255 RESID 17 (P): CA 65.172 65.172 64.369 0.803 RESID 17 (P): CB 31.874 31.874 32.140 -0.266 RESID 18 (E): N 118.514 118.514 117.305 1.209 RESID 18 (E): HA 4.054 4.054 4.043 0.011 RESID 18 (E): C 177.807 177.807 178.515 -0.708 RESID 18 (E): CA 58.801 58.801 58.751 0.050 RESID 18 (E): CB 28.429 28.429 28.914 -0.485 RESID 18 (E): H 9.729 9.729 8.564 1.165 RESID 19 (Y): N 115.421 115.421 116.719 -1.298 RESID 19 (Y): HA 3.427 3.427 4.753 -1.326 RESID 19 (Y): C 177.549 177.549 177.374 0.175 RESID 19 (Y): CA 58.332 58.332 55.670 2.662 RESID 19 (Y): CB 39.701 39.701 37.798 1.903 RESID 19 (Y): H 7.268 7.268 7.286 -0.018 RESID 20 (A): N 123.858 123.858 122.357 1.501 RESID 20 (A): HA 4.429 4.429 4.287 0.142 RESID 20 (A): C 178.365 178.365 177.431 0.934 RESID 20 (A): CA 55.983 55.983 53.990 1.993 RESID 20 (A): CB 19.741 19.741 18.535 1.206 RESID 20 (A): H 7.245 7.245 7.510 -0.265 RESID 21 (K): N 114.577 114.577 114.627 -0.050 RESID 21 (K): HA 4.783 4.783 4.288 0.495 RESID 21 (K): C 176.541 176.541 176.444 0.097 RESID 21 (K): CA 54.414 54.414 56.385 -1.971 RESID 21 (K): CB 32.109 32.109 32.712 -0.603 RESID 21 (K): H 8.894 8.894 7.800 1.094 RESID 22 (T): N 111.202 111.202 117.237 -6.035 RESID 22 (T): HA 4.495 4.495 4.385 0.110 RESID 22 (T): C 175.277 175.277 174.781 0.496 RESID 22 (T): CA 61.306 61.306 63.317 -2.011 RESID 22 (T): CB 72.109 72.109 70.054 2.055 RESID 22 (T): H 7.927 7.927 7.599 0.328 RESID 23 (R): N 119.639 119.639 123.832 -4.193 RESID 23 (R): HA 4.508 4.508 3.940 0.568 RESID 23 (R): C 177.142 177.142 178.041 -0.899 RESID 23 (R): CA 60.993 60.993 59.406 1.587 RESID 23 (R): CB 31.874 31.874 30.254 1.620 RESID 23 (R): H 8.245 8.245 8.251 -0.006 RESID 24 (H): N 115.140 115.140 116.049 -0.909 RESID 24 (H): HA 3.928 3.928 4.968 -1.040 RESID 24 (H): C 173.109 173.109 174.764 -1.655 RESID 24 (H): CA 53.870 53.870 56.061 -2.191 RESID 24 (H): CB 29.003 29.003 27.605 1.398 RESID 24 (H): H 8.245 8.245 8.268 -0.024 RESID 25 (N): N 115.140 115.140 118.003 -2.863 RESID 25 (N): HA 4.761 4.761 4.723 0.038 RESID 25 (N): C 175.234 175.234 175.712 -0.478 RESID 25 (N): CA 52.148 52.148 52.633 -0.485 RESID 25 (N): CB 38.214 38.214 39.048 -0.834 RESID 25 (N): H 7.661 7.661 8.156 -0.495 RESID 26 (A): N 120.764 120.764 123.854 -3.090 RESID 26 (A): HA 4.757 4.757 3.981 0.776 RESID 26 (A): C 178.428 178.428 179.154 -0.726 RESID 26 (A): CA 54.496 54.496 55.533 -1.037 RESID 26 (A): CB 18.410 18.410 18.104 0.306 RESID 26 (A): H 7.148 7.148 7.509 -0.361 RESID 27 (G): N 100.254 100.254 105.311 -5.057 RESID 27 (G): C 176.520 176.520 175.731 0.789 RESID 27 (G): CA 46.981 46.981 46.782 0.199 RESID 27 (G): H 8.957 8.957 7.976 0.981 RESID 28 (A): N 123.296 123.296 124.373 -1.077 RESID 28 (A): HA 4.190 4.190 4.306 -0.116 RESID 28 (A): C 179.373 179.373 179.133 0.240 RESID 28 (A): CA 55.592 55.592 54.174 1.418 RESID 28 (A): CB 18.332 18.332 18.147 0.185 RESID 28 (A): H 7.090 7.090 7.529 -0.439 RESID 29 (W): N 117.952 117.952 120.936 -2.984 RESID 29 (W): HA 4.717 4.717 4.290 0.427 RESID 29 (W): C 179.973 179.973 178.324 1.649 RESID 29 (W): CA 57.862 57.862 60.739 -2.877 RESID 29 (W): CB 29.056 29.056 30.226 -1.170 RESID 29 (W): H 7.649 7.649 8.655 -1.006 RESID 30 (V): N 116.082 116.082 113.878 2.204 RESID 30 (V): HA 3.556 3.556 3.872 -0.316 RESID 30 (V): C 176.542 176.542 177.470 -0.928 RESID 30 (V): CA 66.160 66.160 64.763 1.398 RESID 30 (V): CB 32.030 32.030 31.124 0.906 RESID 30 (V): H 7.263 7.263 7.494 -0.231 RESID 31 (V): N 118.514 118.514 122.062 -3.548 RESID 31 (V): HA 3.260 3.260 3.722 -0.462 RESID 31 (V): C 177.142 177.142 177.920 -0.778 RESID 31 (V): CA 67.647 67.647 66.425 1.222 RESID 31 (V): CB 31.639 31.639 30.858 0.781 RESID 31 (V): H 6.912 6.912 7.236 -0.324 RESID 32 (E): N 117.882 117.882 119.375 -1.493 RESID 32 (E): HA 3.791 3.791 3.967 -0.176 RESID 32 (E): C 179.715 179.715 178.720 0.995 RESID 32 (E): CA 60.054 60.054 59.400 0.654 RESID 32 (E): CB 30.073 30.073 29.377 0.696 RESID 32 (E): H 9.069 9.069 8.326 0.743 RESID 33 (E): N 120.202 120.202 120.210 -0.008 RESID 33 (E): HA 4.504 4.504 3.984 0.520 RESID 33 (E): C 177.807 177.807 178.818 -1.011 RESID 33 (E): CA 58.488 58.488 58.786 -0.298 RESID 33 (E): CB 28.977 28.977 28.871 0.106 RESID 33 (E): H 7.967 7.967 7.466 0.501 RESID 34 (L): N 121.046 121.046 119.396 1.650 RESID 34 (L): HA 4.023 4.023 3.976 0.047 RESID 34 (L): C 178.429 178.429 178.725 -0.296 RESID 34 (L): CA 58.422 58.422 57.666 0.756 RESID 34 (L): CB 42.441 42.441 41.387 1.054 RESID 34 (L): H 8.297 8.297 7.315 0.982 RESID 35 (A): N 118.233 118.233 120.309 -2.076 RESID 35 (A): HA 3.867 3.867 4.018 -0.151 RESID 35 (A): C 178.729 178.729 179.472 -0.743 RESID 35 (A): CA 55.670 55.670 55.066 0.604 RESID 35 (A): CB 17.157 17.157 18.270 -1.113 RESID 35 (A): H 8.450 8.450 7.622 0.828 RESID 36 (R): N 118.796 118.796 117.851 0.945 RESID 36 (R): HA 4.040 4.040 4.139 -0.099 RESID 36 (R): C 181.217 181.217 177.943 3.274 RESID 36 (R): CA 59.819 59.819 58.439 1.380 RESID 36 (R): CB 30.543 30.543 30.559 -0.016 RESID 36 (R): H 8.063 8.063 7.295 0.768 RESID 37 (I): N 119.077 119.077 119.206 -0.129 RESID 37 (I): HA 3.751 3.751 3.846 -0.095 RESID 37 (I): C 177.443 177.443 177.777 -0.334 RESID 37 (I): CA 64.359 64.359 64.178 0.181 RESID 37 (I): CB 38.214 38.214 37.633 0.581 RESID 37 (I): H 8.420 8.420 8.303 0.117 RESID 38 (H): N 116.546 116.546 116.863 -0.317 RESID 38 (H): HA 4.399 4.399 4.487 -0.088 RESID 38 (H): C 173.452 173.452 174.689 -1.237 RESID 38 (H): CA 57.236 57.236 56.980 0.256 RESID 38 (H): CB 30.699 30.699 31.779 -1.080 RESID 38 (H): H 7.635 7.635 7.875 -0.240 RESID 39 (N): N 117.108 117.108 118.000 -0.892 RESID 39 (N): HA 4.352 4.352 4.512 -0.160 RESID 39 (N): C 174.310 174.310 173.963 0.347 RESID 39 (N): CA 54.653 54.653 53.942 0.711 RESID 39 (N): CB 37.353 37.353 36.948 0.405 RESID 39 (N): H 7.942 7.942 7.713 0.229 RESID 40 (V): N 119.921 119.921 118.650 1.271 RESID 40 (V): HA 4.216 4.216 4.451 -0.235 RESID 40 (V): C 175.361 175.361 175.528 -0.167 RESID 40 (V): CA 61.776 61.776 60.370 1.406 RESID 40 (V): CB 34.222 34.222 34.253 -0.031 RESID 40 (V): H 8.578 8.578 7.787 0.791 RESID 41 (T): N 123.878 123.878 122.937 0.941 RESID 41 (T): HA 4.231 4.231 4.318 -0.087 RESID 41 (T): C 174.033 174.033 173.874 0.159 RESID 41 (T): CA 61.776 61.776 62.355 -0.579 RESID 41 (T): CB 69.525 69.525 68.549 0.976 RESID 41 (T): H 8.617 8.617 8.439 0.178 RESID 42 (L): N 128.639 128.639 129.403 -0.764 RESID 42 (L): HA 4.337 4.337 4.413 -0.076 RESID 42 (L): C 175.919 175.919 176.644 -0.725 RESID 42 (L): CA 54.809 54.809 54.641 0.168 RESID 42 (L): CB 41.893 41.893 40.877 1.016 RESID 42 (L): H 8.783 8.783 8.556 0.227 RESID 43 (K): N 122.452 122.452 125.567 -3.115 RESID 43 (K): HA 4.589 4.589 4.489 0.100 RESID 43 (K): C 175.619 175.619 175.788 -0.169 RESID 43 (K): CA 54.496 54.496 55.024 -0.528 RESID 43 (K): CB 35.944 35.944 32.976 2.968 RESID 43 (K): H 8.738 8.738 9.046 -0.308 RESID 44 (N): N 123.014 123.014 124.294 -1.280 RESID 44 (N): HA 4.580 4.580 4.508 0.072 RESID 44 (N): C 174.718 174.718 174.840 -0.122 RESID 44 (N): CA 54.484 54.484 53.598 0.886 RESID 44 (N): CB 38.840 38.840 38.625 0.215 RESID 44 (N): H 8.906 8.906 8.869 0.037 RESID 45 (E): N 128.921 128.921 124.621 4.300 RESID 45 (E): HA 4.374 4.374 4.837 -0.463 RESID 45 (E): C 173.731 173.731 175.041 -1.310 RESID 45 (E): CA 53.244 53.244 52.749 0.495 RESID 45 (E): CB 31.639 31.639 31.499 0.140 RESID 45 (E): H 8.675 8.675 8.678 -0.003 RESID 46 (P): HA 3.988 3.988 4.574 -0.586 RESID 46 (P): C 175.298 175.298 176.704 -1.406 RESID 46 (P): CA 64.985 64.985 63.622 1.363 RESID 46 (P): CB 32.030 32.030 31.958 0.072 RESID 47 (K): N 115.793 115.793 117.582 -1.789 RESID 47 (K): HA 3.518 3.518 4.218 -0.700 RESID 47 (K): C 174.998 174.998 177.952 -2.954 RESID 47 (K): CA 57.862 57.862 57.773 0.089 RESID 47 (K): CB 31.561 31.561 33.307 -1.746 RESID 47 (K): H 8.239 8.239 8.083 0.156 RESID 48 (F): N 114.577 114.577 116.013 -1.436 RESID 48 (F): HA 4.890 4.890 4.646 0.244 RESID 48 (F): C 172.810 172.810 175.894 -3.084 RESID 48 (F): CA 53.870 53.870 56.776 -2.905 RESID 48 (F): CB 39.701 39.701 39.348 0.353 RESID 48 (F): H 7.398 7.398 7.857 -0.459 RESID 49 (F): N 110.358 110.358 118.362 -8.004 RESID 49 (F): HA 3.852 3.852 4.166 -0.314 RESID 49 (F): C 175.298 175.298 173.725 1.573 RESID 49 (F): CA 58.019 58.019 58.798 -0.779 RESID 49 (F): CB 36.431 36.431 37.799 -1.368 RESID 49 (F): H 6.923 6.923 8.149 -1.226 RESID 50 (G): N 136.915 136.915 104.363 32.552 RESID 50 (G): C 170.643 170.643 171.841 -1.198 RESID 50 (G): CA 47.138 47.138 43.818 3.320 RESID 50 (G): H 6.836 6.836 7.614 -0.778 RESID 51 (L): N 119.282 119.282 122.564 -3.282 RESID 51 (L): HA 4.837 4.837 4.808 0.029 RESID 51 (L): C 177.164 177.164 175.999 1.165 RESID 51 (L): CA 53.087 53.087 54.040 -0.953 RESID 51 (L): CB 44.163 44.163 43.554 0.608 RESID 51 (L): H 8.692 8.692 8.831 -0.138 RESID 52 (T): N 112.608 112.608 117.893 -5.285 RESID 52 (T): HA 5.529 5.529 5.659 -0.130 RESID 52 (T): C 173.732 173.732 174.121 -0.389 RESID 52 (T): CA 59.036 59.036 59.451 -0.415 RESID 52 (T): CB 72.578 72.578 71.594 0.984 RESID 52 (T): H 9.230 9.230 9.154 0.076 RESID 53 (G): N 105.858 105.858 108.711 -2.853 RESID 53 (G): C 171.545 171.545 171.460 0.085 RESID 53 (G): CA 45.024 45.024 44.634 0.390 RESID 53 (G): H 7.881 7.881 8.816 -0.935 RESID 54 (R): N 122.128 122.128 123.541 -1.413 RESID 54 (R): HA 4.861 4.861 5.006 -0.145 RESID 54 (R): C 172.767 172.767 174.484 -1.717 RESID 54 (R): CA 55.749 55.749 55.382 0.367 RESID 54 (R): CB 32.813 32.813 32.271 0.542 RESID 54 (R): H 8.627 8.627 8.568 0.059 RESID 55 (L): N 125.264 125.264 123.660 1.604 RESID 55 (L): HA 4.584 4.584 4.448 0.136 RESID 55 (L): C 174.011 174.011 175.082 -1.071 RESID 55 (L): CA 54.105 54.105 53.025 1.080 RESID 55 (L): CB 44.242 44.242 44.300 -0.057 RESID 55 (L): H 8.968 8.968 9.117 -0.149 RESID 56 (L): N 123.577 123.577 127.199 -3.622 RESID 56 (L): HA 5.020 5.020 4.495 0.525 RESID 56 (L): C 176.263 176.263 176.225 0.038 RESID 56 (L): CA 53.688 53.688 55.188 -1.500 RESID 56 (L): CB 43.694 43.694 42.155 1.539 RESID 56 (L): H 8.405 8.405 8.515 -0.110 RESID 57 (I): N 123.748 123.748 126.083 -2.335 RESID 57 (I): HA 4.210 4.210 4.360 -0.150 RESID 57 (I): C 175.655 175.655 175.730 -0.075 RESID 57 (I): CA 60.132 60.132 60.476 -0.344 RESID 57 (I): CB 40.484 40.484 39.529 0.955 RESID 57 (I): H 8.617 8.617 8.931 -0.314 RESID 58 (N): N 127.486 127.486 125.819 1.667 RESID 58 (N): HA 4.322 4.322 4.364 -0.042 RESID 58 (N): C 174.976 174.976 175.020 -0.044 RESID 58 (N): CA 54.766 54.766 55.668 -0.902 RESID 58 (N): CB 37.745 37.745 37.899 -0.154 RESID 58 (N): H 9.489 9.489 9.169 0.320 RESID 59 (S): N 106.702 106.702 113.802 -7.100 RESID 59 (S): HA 3.833 3.833 4.538 -0.705 RESID 59 (S): C 172.510 172.510 172.874 -0.364 RESID 59 (S): CA 60.445 60.445 58.854 1.591 RESID 59 (S): CB 62.246 62.246 64.718 -2.472 RESID 59 (S): H 8.664 8.664 8.358 0.306 RESID 60 (Q): N 120.764 120.764 121.402 -0.638 RESID 60 (Q): HA 4.490 4.490 4.592 -0.102 RESID 60 (Q): C 174.310 174.310 173.860 0.450 RESID 60 (Q): CA 54.183 54.183 54.123 0.060 RESID 60 (Q): CB 31.169 31.169 32.221 -1.052 RESID 60 (Q): H 7.925 7.925 7.780 0.145 RESID 61 (E): N 122.452 122.452 125.475 -3.023 RESID 61 (E): HA 4.626 4.626 4.261 0.365 RESID 61 (E): C 174.932 174.932 175.134 -0.202 RESID 61 (E): CA 55.827 55.827 56.488 -0.661 RESID 61 (E): CB 31.639 31.639 29.221 2.418 RESID 61 (E): H 8.613 8.613 8.729 -0.116 RESID 62 (L): N 129.483 129.483 127.918 1.565 RESID 62 (L): HA 4.483 4.483 4.529 -0.046 RESID 62 (L): C 175.276 175.276 175.400 -0.124 RESID 62 (L): CA 53.713 53.713 54.116 -0.403 RESID 62 (L): CB 45.416 45.416 43.934 1.482 RESID 62 (L): H 9.131 9.131 8.800 0.331 RESID 63 (R): N 125.546 125.546 126.045 -0.499 RESID 63 (R): HA 4.884 4.884 5.438 -0.554 RESID 63 (R): C 174.998 174.998 174.571 0.427 RESID 63 (R): CA 55.983 55.983 54.501 1.482 RESID 63 (R): CB 31.013 31.013 33.325 -2.312 RESID 63 (R): H 7.802 7.802 8.504 -0.702 RESID 64 (V): N 112.608 112.608 120.918 -8.310 RESID 64 (V): HA 5.840 5.840 5.481 0.359 RESID 64 (V): C 174.353 174.353 173.480 0.873 RESID 64 (V): CA 57.784 57.784 59.206 -1.422 RESID 64 (V): CB 34.927 34.927 36.307 -1.380 RESID 64 (V): H 8.199 8.199 8.798 -0.599 RESID 65 (L): N 122.279 122.279 129.314 -7.035 RESID 65 (L): HA 5.526 5.526 5.639 -0.113 RESID 65 (L): C 174.353 174.353 174.361 -0.008 RESID 65 (L): CA 53.557 53.557 53.617 -0.060 RESID 65 (L): CB 47.686 47.686 45.934 1.752 RESID 65 (L): H 8.163 8.163 8.651 -0.488 RESID 66 (I): N 126.952 126.952 126.220 0.732 RESID 66 (I): HA 5.122 5.122 5.217 -0.095 RESID 66 (I): C 173.817 173.817 173.512 0.305 RESID 66 (I): CA 58.567 58.567 56.913 1.654 RESID 66 (I): CB 41.815 41.815 41.985 -0.170 RESID 66 (I): H 9.131 9.131 8.860 0.271 RESID 67 (P): HA 4.508 4.508 4.693 -0.185 RESID 67 (P): C 177.786 177.786 176.708 1.078 RESID 67 (P): CA 63.203 63.203 63.002 0.201 RESID 67 (P): CB 33.109 33.109 32.342 0.767 RESID 68 (T): N 115.421 115.421 113.257 2.164 RESID 68 (T): HA 4.370 4.370 4.210 0.160 RESID 68 (T): C 174.054 174.054 174.993 -0.939 RESID 68 (T): CA 60.445 60.445 63.114 -2.669 RESID 68 (T): CB 67.177 67.177 68.811 -1.634 RESID 68 (T): H 9.645 9.645 8.390 1.255 RESID 69 (T): N 110.954 110.954 118.743 -7.789 RESID 69 (T): HA 4.065 4.065 4.708 -0.643 RESID 69 (T): C 177.184 177.184 173.319 3.865 RESID 69 (T): CA 62.011 62.011 60.977 1.034 RESID 69 (T): CB 71.013 71.013 70.939 0.074 RESID 69 (T): H 7.063 7.063 7.822 -0.759 RESID 70 (F): N 111.483 111.483 123.353 -11.870 RESID 70 (F): HA 4.256 4.256 4.582 -0.326 RESID 70 (F): C 179.029 179.029 175.107 3.922 RESID 70 (F): CA 62.559 62.559 58.266 4.293 RESID 70 (F): CB 38.371 38.371 38.478 -0.107 RESID 70 (F): H 8.033 8.033 9.049 -1.016 RESID 71 (M): N 121.809 121.809 119.439 2.370 RESID 71 (M): HA 4.055 4.055 4.113 -0.058 RESID 71 (M): C 179.372 179.372 177.617 1.755 RESID 71 (M): CA 58.488 58.488 57.185 1.303 RESID 71 (M): CB 31.036 31.036 32.568 -1.532 RESID 71 (M): H 8.671 8.671 7.889 0.782 RESID 72 (N): N 115.648 115.648 116.931 -1.283 RESID 72 (N): HA 4.157 4.157 4.601 -0.444 RESID 72 (N): C 173.454 173.454 176.502 -3.048 RESID 72 (N): CA 54.809 54.809 55.135 -0.326 RESID 72 (N): CB 36.805 36.805 38.881 -2.076 RESID 72 (N): H 8.817 8.817 8.245 0.572 RESID 73 (L): N 119.077 119.077 120.523 -1.446 RESID 73 (L): HA 4.973 4.973 4.461 0.512 RESID 73 (L): C 177.485 177.485 177.561 -0.076 RESID 73 (L): CA 53.870 53.870 54.938 -1.068 RESID 73 (L): CB 43.537 43.537 41.408 2.129 RESID 73 (L): H 7.362 7.362 8.264 -0.902 RESID 74 (S): N 114.067 114.067 116.123 -2.056 RESID 74 (S): HA 4.084 4.084 4.516 -0.432 RESID 74 (S): C 175.640 175.640 176.796 -1.156 RESID 74 (S): CA 63.498 63.498 61.118 2.380 RESID 74 (S): CB 66.081 66.081 63.301 2.780 RESID 74 (S): H 7.499 7.499 7.854 -0.355 RESID 75 (G): N 107.827 107.827 109.628 -1.801 RESID 75 (G): C 174.954 174.954 176.049 -1.095 RESID 75 (G): CA 47.999 47.999 46.715 1.284 RESID 75 (G): H 10.017 10.017 8.763 1.254 RESID 76 (K): N 120.250 120.250 121.537 -1.287 RESID 76 (K): HA 3.973 3.973 3.960 0.013 RESID 76 (K): C 179.051 179.051 178.521 0.530 RESID 76 (K): CA 59.271 59.271 59.502 -0.231 RESID 76 (K): CB 32.813 32.813 32.192 0.621 RESID 76 (K): H 7.975 7.975 7.982 -0.007 RESID 77 (A): N 121.046 121.046 122.484 -1.438 RESID 77 (A): HA 4.438 4.438 4.378 0.060 RESID 77 (A): C 177.463 177.463 179.916 -2.453 RESID 77 (A): CA 54.966 54.966 54.897 0.069 RESID 77 (A): CB 20.758 20.758 18.574 2.184 RESID 77 (A): H 6.824 6.824 7.365 -0.541 RESID 78 (I): N 115.422 115.422 118.422 -3.000 RESID 78 (I): HA 3.122 3.122 3.681 -0.559 RESID 78 (I): C 177.163 177.163 177.685 -0.522 RESID 78 (I): CA 65.846 65.846 64.791 1.055 RESID 78 (I): CB 39.154 39.154 37.541 1.613 RESID 78 (I): H 7.124 7.124 7.751 -0.627 RESID 79 (A): N 117.952 117.952 122.631 -4.679 RESID 79 (A): HA 3.936 3.936 3.957 -0.021 RESID 79 (A): C 179.329 179.329 179.505 -0.176 RESID 79 (A): CA 55.044 55.044 55.326 -0.282 RESID 79 (A): CB 18.410 18.410 17.867 0.543 RESID 79 (A): H 8.644 8.644 8.189 0.455 RESID 80 (A): N 118.796 118.796 120.957 -2.161 RESID 80 (A): HA 4.307 4.307 4.155 0.152 RESID 80 (A): C 180.616 180.616 179.209 1.407 RESID 80 (A): CA 55.592 55.592 54.709 0.883 RESID 80 (A): CB 18.723 18.723 18.686 0.037 RESID 80 (A): H 7.442 7.442 7.538 -0.096 RESID 81 (L): N 119.878 119.878 120.577 -0.699 RESID 81 (L): HA 3.604 3.604 3.946 -0.342 RESID 81 (L): C 178.750 178.750 178.439 0.311 RESID 81 (L): CA 59.271 59.271 57.797 1.474 RESID 81 (L): CB 42.598 42.598 41.593 1.005 RESID 81 (L): H 7.953 7.953 7.600 0.353 RESID 82 (A): N 120.764 120.764 119.372 1.392 RESID 82 (A): HA 3.883 3.883 3.857 0.026 RESID 82 (A): C 180.273 180.273 179.491 0.782 RESID 82 (A): CA 56.140 56.140 54.749 1.391 RESID 82 (A): CB 17.236 17.236 17.996 -0.760 RESID 82 (A): H 8.906 8.906 8.223 0.683 RESID 83 (N): N 113.733 113.733 118.098 -4.365 RESID 83 (N): HA 4.526 4.526 4.497 0.029 RESID 83 (N): C 178.085 178.085 177.488 0.597 RESID 83 (N): CA 55.827 55.827 56.064 -0.237 RESID 83 (N): CB 38.371 38.371 38.835 -0.464 RESID 83 (N): H 8.644 8.644 7.586 1.058 RESID 84 (F): N 121.327 121.327 117.172 4.155 RESID 84 (F): HA 4.061 4.061 4.408 -0.347 RESID 84 (F): C 177.164 177.164 177.091 0.073 RESID 84 (F): CA 62.089 62.089 60.060 2.029 RESID 84 (F): CB 40.406 40.406 38.831 1.575 RESID 84 (F): H 7.621 7.621 8.083 -0.462 RESID 85 (Y): N 112.890 112.890 118.442 -5.552 RESID 85 (Y): HA 4.507 4.507 3.963 0.544 RESID 85 (Y): C 173.732 173.732 175.289 -1.557 RESID 85 (Y): CA 59.193 59.193 59.019 0.174 RESID 85 (Y): CB 38.919 38.919 38.194 0.725 RESID 85 (Y): H 7.578 7.578 6.891 0.687 RESID 86 (Q): N 117.671 117.671 114.109 3.562 RESID 86 (Q): HA 3.943 3.943 3.929 0.014 RESID 86 (Q): C 174.675 174.675 174.688 -0.013 RESID 86 (Q): CA 57.236 57.236 56.570 0.666 RESID 86 (Q): CB 25.846 25.846 26.274 -0.428 RESID 86 (Q): H 7.691 7.691 7.570 0.121 RESID 87 (I): N 122.171 122.171 117.634 4.537 RESID 87 (I): HA 3.997 3.997 4.009 -0.012 RESID 87 (I): C 175.597 175.597 176.256 -0.659 RESID 87 (I): CA 61.619 61.619 59.152 2.467 RESID 87 (I): CB 40.484 40.484 37.282 3.201 RESID 87 (I): H 8.786 8.786 7.198 1.588 RESID 88 (K): N 128.639 128.639 127.602 1.037 RESID 88 (K): HA 3.921 3.921 4.550 -0.629 RESID 88 (K): CA 54.887 54.887 54.229 0.658 RESID 88 (K): CB 31.639 31.639 31.579 0.059 RESID 88 (K): H 8.957 8.957 8.797 0.160 RESID 89 (P): HA 4.020 4.020 4.178 -0.158 RESID 89 (P): C 176.542 176.542 177.913 -1.371 RESID 89 (P): CA 66.297 66.297 66.112 0.185 RESID 89 (P): CB 31.703 31.703 31.630 0.073 RESID 90 (E): N 111.202 111.202 116.049 -4.847 RESID 90 (E): HA 4.308 4.308 4.569 -0.261 RESID 90 (E): C 176.241 176.241 176.696 -0.455 RESID 90 (E): CA 59.036 59.036 58.192 0.844 RESID 90 (E): CB 28.508 28.508 28.103 0.405 RESID 90 (E): H 9.328 9.328 8.907 0.421 RESID 91 (E): N 116.265 116.265 117.329 -1.064 RESID 91 (E): HA 4.932 4.932 4.490 0.442 RESID 91 (E): C 175.254 175.254 175.071 0.183 RESID 91 (E): CA 54.653 54.653 55.721 -1.068 RESID 91 (E): CB 30.856 30.856 31.204 -0.348 RESID 91 (E): H 8.101 8.101 8.117 -0.016 RESID 92 (I): N 122.683 122.683 121.036 1.647 RESID 92 (I): HA 4.234 4.234 4.460 -0.226 RESID 92 (I): C 173.710 173.710 174.568 -0.858 RESID 92 (I): CA 60.837 60.837 59.037 1.800 RESID 92 (I): CB 40.171 40.171 38.773 1.398 RESID 92 (I): H 8.042 8.042 7.637 0.405 RESID 93 (M): N 125.264 125.264 127.114 -1.850 RESID 93 (M): HA 5.215 5.215 5.473 -0.258 RESID 93 (M): C 173.454 173.454 174.154 -0.700 RESID 93 (M): CA 53.322 53.322 52.771 0.551 RESID 93 (M): CB 36.570 36.570 36.518 0.052 RESID 93 (M): H 9.187 9.187 8.187 1.000 RESID 94 (V): N 128.639 128.639 126.429 2.210 RESID 94 (V): HA 4.598 4.598 4.725 -0.127 RESID 94 (V): C 174.675 174.675 174.612 0.063 RESID 94 (V): CA 61.306 61.306 60.995 0.311 RESID 94 (V): CB 33.518 33.518 32.685 0.833 RESID 94 (V): H 9.406 9.406 8.524 0.882 RESID 95 (A): N 132.577 132.577 131.276 1.301 RESID 95 (A): HA 5.735 5.735 5.264 0.471 RESID 95 (A): C 175.640 175.640 175.915 -0.275 RESID 95 (A): CA 50.191 50.191 50.399 -0.208 RESID 95 (A): CB 20.210 20.210 20.246 -0.036 RESID 95 (A): H 10.008 10.008 9.151 0.857 RESID 96 (H): N 119.077 119.077 121.751 -2.674 RESID 96 (H): HA 5.347 5.347 5.391 -0.044 RESID 96 (H): C 171.543 171.543 173.932 -2.389 RESID 96 (H): CA 53.870 53.870 53.709 0.161 RESID 96 (H): CB 32.578 32.578 33.374 -0.796 RESID 96 (H): H 8.972 8.972 8.208 0.764 RESID 97 (D): N 115.983 115.983 121.180 -5.197 RESID 97 (D): HA 4.695 4.695 4.290 0.405 RESID 97 (D): C 178.064 178.064 174.916 3.148 RESID 97 (D): CA 53.635 53.635 55.487 -1.852 RESID 97 (D): CB 40.249 40.249 41.103 -0.854 RESID 97 (D): H 10.517 10.517 8.148 2.369 RESID 98 (E): N 127.233 127.233 126.581 0.652 RESID 98 (E): HA 5.155 5.155 4.547 0.608 RESID 98 (E): C 174.932 174.932 175.825 -0.893 RESID 98 (E): CA 53.635 53.635 54.764 -1.129 RESID 98 (E): CB 33.439 33.439 32.485 0.954 RESID 98 (E): H 9.194 9.194 7.800 1.394 RESID 99 (L): N 132.858 132.858 123.801 9.057 RESID 99 (L): HA 4.626 4.626 4.485 0.141 RESID 99 (L): C 178.128 178.128 177.416 0.712 RESID 99 (L): CA 57.001 57.001 55.316 1.685 RESID 99 (L): CB 44.555 44.555 41.286 3.269 RESID 99 (L): H 8.692 8.692 8.688 0.004 RESID 100 (D): N 113.733 113.733 119.984 -6.251 RESID 100 (D): HA 4.611 4.611 4.499 0.112 RESID 100 (D): C 175.276 175.276 176.121 -0.845 RESID 100 (D): CA 54.966 54.966 56.081 -1.115 RESID 100 (D): CB 40.876 40.876 41.193 -0.317 RESID 100 (D): H 9.191 9.191 8.377 0.814 RESID 101 (L): N 119.932 119.932 120.646 -0.714 RESID 101 (L): HA 4.801 4.801 4.864 -0.063 RESID 101 (L): C 172.522 172.522 174.399 -1.877 RESID 101 (L): CA 51.365 51.365 51.727 -0.362 RESID 101 (L): CB 45.338 45.338 43.545 1.793 RESID 101 (L): H 7.427 7.427 7.323 0.104 RESID 103 (P): HA 4.481 4.481 4.302 0.179 RESID 103 (P): C 178.429 178.429 177.589 0.840 RESID 103 (P): CA 62.922 62.922 63.287 -0.365 RESID 103 (P): CB 31.422 31.422 31.186 0.235 RESID 104 (G): N 113.733 113.733 112.034 1.699 RESID 104 (G): C 172.144 172.144 173.818 -1.674 RESID 104 (G): CA 45.964 45.964 44.957 1.007 RESID 104 (G): H 9.826 9.826 8.525 1.301 RESID 105 (V): N 116.265 116.265 116.928 -0.663 RESID 105 (V): HA 4.704 4.704 5.264 -0.560 RESID 105 (V): C 174.654 174.654 173.774 0.880 RESID 105 (V): CA 60.523 60.523 58.581 1.942 RESID 105 (V): CB 34.927 34.927 34.053 0.874 RESID 105 (V): H 7.518 7.518 7.387 0.131 RESID 106 (A): N 129.764 129.764 121.512 8.252 RESID 106 (A): HA 5.415 5.415 5.263 0.152 RESID 106 (A): C 174.954 174.954 175.371 -0.417 RESID 106 (A): CA 51.521 51.521 50.810 0.711 RESID 106 (A): CB 23.733 23.733 22.830 0.903 RESID 106 (A): H 9.484 9.484 8.084 1.400 RESID 107 (K): N 113.733 113.733 118.727 -4.994 RESID 107 (K): HA 4.921 4.921 4.807 0.114 RESID 107 (K): C 176.262 176.262 175.204 1.058 RESID 107 (K): CA 54.574 54.574 55.484 -0.910 RESID 107 (K): CB 39.623 39.623 35.674 3.949 RESID 107 (K): H 8.184 8.184 7.934 0.250 RESID 108 (F): N 122.733 122.733 125.048 -2.315 RESID 108 (F): HA 6.021 6.021 4.539 1.482 RESID 108 (F): C 177.828 177.828 174.565 3.263 RESID 108 (F): CA 56.688 56.688 58.970 -2.282 RESID 108 (F): CB 42.128 42.128 41.199 0.929 RESID 108 (F): H 11.610 11.610 8.918 2.692 RESID 109 (K): N 122.733 122.733 120.817 1.916 RESID 109 (K): HA 4.603 4.603 4.458 0.145 RESID 109 (K): C 173.152 173.152 174.135 -0.983 RESID 109 (K): CA 56.218 56.218 55.565 0.653 RESID 109 (K): CB 38.449 38.449 34.392 4.057 RESID 109 (K): H 9.275 9.275 8.689 0.586 RESID 110 (Q): N 126.952 126.952 125.691 1.261 RESID 110 (Q): HA 4.126 4.126 4.057 0.069 RESID 110 (Q): C 175.040 175.040 175.343 -0.303 RESID 110 (Q): CA 55.891 55.891 54.527 1.364 RESID 110 (Q): CB 29.447 29.447 30.080 -0.633 RESID 110 (Q): H 8.910 8.910 8.393 0.517 RESID 111 (G): N 113.910 113.910 114.154 -0.244 RESID 111 (G): C 171.543 171.543 173.343 -1.800 RESID 111 (G): CA 44.633 44.633 44.285 0.348 RESID 111 (G): H 7.170 7.170 7.581 -0.411 RESID 112 (G): N 102.365 102.365 111.341 -8.976 RESID 112 (G): C 174.954 174.954 174.400 0.554 RESID 112 (G): CA 43.381 43.381 44.920 -1.540 RESID 112 (G): H 7.634 7.634 8.457 -0.823 RESID 113 (G): N 104.247 104.247 109.180 -4.933 RESID 113 (G): C 174.737 174.737 173.955 0.782 RESID 113 (G): CA 44.405 44.405 44.119 0.286 RESID 113 (G): H 8.109 8.109 8.280 -0.171 RESID 114 (H): N 114.133 114.133 116.090 -1.957 RESID 114 (H): HA 4.521 4.521 4.565 -0.044 RESID 114 (H): CA 55.197 55.197 54.722 0.475 RESID 114 (H): CB 31.659 31.659 31.048 0.611 RESID 114 (H): H 7.472 7.472 7.436 0.036 RESID 115 (G): N 111.756 111.756 109.414 2.342 RESID 115 (G): C 175.298 175.298 174.521 0.777 RESID 115 (G): CA 46.908 46.908 44.361 2.546 RESID 115 (G): H 8.472 8.472 8.916 -0.444 RESID 116 (G): N 112.890 112.890 107.907 4.983 RESID 116 (G): C 174.010 174.010 174.084 -0.074 RESID 116 (G): CA 44.718 44.718 45.527 -0.809 RESID 116 (G): H 11.124 11.124 8.518 2.606 RESID 117 (H): N 124.702 124.702 117.099 7.603 RESID 117 (H): HA 4.534 4.534 4.904 -0.370 RESID 117 (H): C 177.485 177.485 174.785 2.700 RESID 117 (H): CA 57.152 57.152 54.819 2.333 RESID 117 (H): CB 32.422 32.422 31.446 0.976 RESID 117 (H): H 8.275 8.275 7.679 0.596 RESID 118 (N): HA 4.353 4.353 4.246 0.107 RESID 118 (N): C 178.751 178.751 177.642 1.109 RESID 118 (N): CA 56.610 56.610 56.487 0.123 RESID 118 (N): CB 38.214 38.214 38.031 0.184 RESID 119 (G): N 112.608 112.608 107.909 4.699 RESID 119 (G): C 177.163 177.163 176.588 0.575 RESID 119 (G): CA 47.373 47.373 47.195 0.178 RESID 119 (G): H 9.608 9.608 8.626 0.982 RESID 120 (L): N 125.827 125.827 122.708 3.119 RESID 120 (L): HA 3.973 3.973 4.309 -0.336 RESID 120 (L): C 178.729 178.729 179.041 -0.312 RESID 120 (L): CA 57.940 57.940 55.875 2.065 RESID 120 (L): CB 42.833 42.833 40.912 1.921 RESID 120 (L): H 8.199 8.199 7.795 0.404 RESID 121 (K): N 119.921 119.921 121.304 -1.383 RESID 121 (K): HA 3.681 3.681 4.046 -0.365 RESID 121 (K): C 178.708 178.708 178.309 0.399 RESID 121 (K): CA 60.837 60.837 58.882 1.955 RESID 121 (K): CB 33.204 33.204 32.002 1.202 RESID 121 (K): H 8.760 8.760 8.504 0.256 RESID 122 (D): N 117.389 117.389 118.842 -1.453 RESID 122 (D): HA 4.550 4.550 4.421 0.129 RESID 122 (D): C 178.107 178.107 178.368 -0.261 RESID 122 (D): CA 58.175 58.175 57.879 0.296 RESID 122 (D): CB 43.694 43.694 40.529 3.165 RESID 122 (D): H 7.245 7.245 8.565 -1.320 RESID 123 (T): N 116.546 116.546 115.859 0.687 RESID 123 (T): HA 3.830 3.830 3.933 -0.103 RESID 123 (T): C 174.696 174.696 176.386 -1.690 RESID 123 (T): CA 69.447 69.447 66.338 3.109 RESID 123 (T): CB 67.803 67.803 68.679 -0.876 RESID 123 (T): H 7.639 7.639 7.494 0.145 RESID 124 (I): N 118.736 118.736 121.088 -2.352 RESID 124 (I): HA 4.393 4.393 3.905 0.488 RESID 124 (I): C 179.051 179.051 177.993 1.058 RESID 124 (I): CA 65.453 65.453 63.089 2.364 RESID 124 (I): CB 39.578 39.578 36.193 3.385 RESID 124 (I): H 8.078 8.078 7.478 0.600 RESID 125 (S): N 110.921 110.921 115.642 -4.721 RESID 125 (S): HA 4.177 4.177 4.255 -0.078 RESID 125 (S): C 178.729 178.729 176.082 2.647 RESID 125 (S): CA 61.619 61.619 61.301 0.318 RESID 125 (S): CB 63.263 63.263 63.150 0.113 RESID 125 (S): H 7.397 7.397 8.202 -0.805 RESID 126 (K): N 119.572 119.572 121.019 -1.447 RESID 126 (K): HA 4.247 4.247 4.315 -0.068 RESID 126 (K): C 178.407 178.407 177.683 0.724 RESID 126 (K): CA 58.019 58.019 58.321 -0.302 RESID 126 (K): CB 31.874 31.874 33.650 -1.776 RESID 126 (K): H 8.457 8.457 7.849 0.608 RESID 127 (L): N 119.633 119.633 117.872 1.761 RESID 127 (L): HA 4.565 4.565 4.673 -0.108 RESID 127 (L): C 176.542 176.542 176.883 -0.341 RESID 127 (L): CA 54.291 54.291 53.793 0.498 RESID 127 (L): CB 40.451 40.451 42.767 -2.316 RESID 127 (L): H 7.753 7.753 8.187 -0.434 RESID 128 (G): N 107.827 107.827 108.944 -1.117 RESID 128 (G): C 179.094 179.094 174.567 4.527 RESID 128 (G): CA 46.903 46.903 46.171 0.732 RESID 128 (G): H 7.773 7.773 7.753 0.020 RESID 129 (N): N 115.879 115.879 117.615 -1.736 RESID 129 (N): HA 4.352 4.352 4.565 -0.213 RESID 129 (N): C 175.028 175.028 175.440 -0.412 RESID 129 (N): CA 54.261 54.261 54.742 -0.481 RESID 129 (N): CB 37.040 37.040 38.773 -1.733 RESID 129 (N): H 8.246 8.246 8.264 -0.018 RESID 131 (K): HA 4.694 4.694 4.439 0.255 RESID 131 (K): C 178.450 178.450 177.426 1.024 RESID 131 (K): CA 56.554 56.554 58.018 -1.464 RESID 131 (K): CB 33.204 33.204 32.937 0.267 RESID 132 (E): N 119.297 119.297 120.757 -1.460 RESID 132 (E): HA 3.873 3.873 4.171 -0.298 RESID 132 (E): C 175.318 175.318 174.603 0.715 RESID 132 (E): CA 56.923 56.923 55.203 1.720 RESID 132 (E): CB 27.803 27.803 28.433 -0.630 RESID 132 (E): H 8.699 8.699 8.655 0.044 RESID 133 (F): N 114.296 114.296 114.702 -0.406 RESID 133 (F): HA 5.067 5.067 5.210 -0.143 RESID 133 (F): C 177.785 177.785 174.280 3.505 RESID 133 (F): CA 55.201 55.201 54.658 0.543 RESID 133 (F): CB 40.249 40.249 40.546 -0.297 RESID 133 (F): H 6.669 6.669 7.583 -0.914 RESID 134 (Y): N 121.046 121.046 120.229 0.817 RESID 134 (Y): HA 4.973 4.973 5.452 -0.479 RESID 134 (Y): C 176.219 176.219 176.203 0.016 RESID 134 (Y): CA 59.506 59.506 58.131 1.375 RESID 134 (Y): CB 41.658 41.658 40.589 1.069 RESID 134 (Y): H 9.230 9.230 8.322 0.908 RESID 135 (R): N 119.639 119.639 120.917 -1.278 RESID 135 (R): HA 5.908 5.908 4.960 0.948 RESID 135 (R): C 174.353 174.353 174.396 -0.043 RESID 135 (R): CA 54.758 54.758 55.548 -0.790 RESID 135 (R): CB 32.187 32.187 32.924 -0.737 RESID 135 (R): H 9.896 9.896 8.621 1.275 RESID 136 (L): N 126.108 126.108 119.339 6.769 RESID 136 (L): HA 4.858 4.858 4.964 -0.106 RESID 136 (L): C 173.131 173.131 175.828 -2.697 RESID 136 (L): CA 54.731 54.731 53.242 1.489 RESID 136 (L): CB 42.989 42.989 44.460 -1.471 RESID 136 (L): H 8.601 8.601 8.181 0.420 RESID 137 (R): N 124.421 124.421 119.131 5.290 RESID 137 (R): HA 3.540 3.540 5.041 -1.501 RESID 137 (R): C 174.010 174.010 173.945 0.065 RESID 137 (R): CA 54.484 54.484 53.192 1.292 RESID 137 (R): CB 32.265 32.265 33.499 -1.234 RESID 137 (R): H 9.230 9.230 8.066 1.164 RESID 138 (L): N 125.827 125.827 120.791 5.036 RESID 138 (L): HA 4.449 4.449 4.915 -0.466 RESID 138 (L): C 175.940 175.940 176.884 -0.944 RESID 138 (L): CA 53.870 53.870 53.155 0.715 RESID 138 (L): CB 41.580 41.580 44.308 -2.728 RESID 138 (L): H 8.640 8.640 7.883 0.757 RESID 139 (G): N 113.171 113.171 109.210 3.961 RESID 139 (G): C 174.353 174.353 174.709 -0.356 RESID 139 (G): CA 48.782 48.782 45.408 3.374 RESID 139 (G): H 8.578 8.578 9.095 -0.517 RESID 140 (I): N 112.046 112.046 125.048 -13.002 RESID 140 (I): HA 4.761 4.761 4.325 0.436 RESID 140 (I): C 178.707 178.707 175.562 3.145 RESID 140 (I): CA 60.837 60.837 59.774 1.063 RESID 140 (I): CB 42.050 42.050 39.322 2.728 RESID 140 (I): H 8.125 8.125 7.730 0.395 RESID 141 (G): N 116.265 116.265 107.651 8.614 RESID 141 (G): C 167.232 167.232 172.477 -5.245 RESID 141 (G): CA 45.416 45.416 44.041 1.375 RESID 141 (G): H 9.411 9.411 7.652 1.759 RESID 142 (H): N 113.452 113.452 120.354 -6.902 RESID 142 (H): HA 4.365 4.365 4.907 -0.542 RESID 142 (H): C 175.640 175.640 173.044 2.596 RESID 142 (H): CA 53.087 53.087 51.811 1.276 RESID 142 (H): CB 34.613 34.613 29.818 4.795 RESID 142 (H): H 7.578 7.578 8.049 -0.471 RESID 143 (P): HA 4.623 4.623 4.489 0.134 RESID 143 (P): C 176.842 176.842 176.359 0.483 RESID 143 (P): CA 62.922 62.922 63.444 -0.522 RESID 143 (P): CB 32.828 32.828 32.041 0.786 RESID 144 (G): N 106.468 106.468 111.849 -5.381 RESID 144 (G): C 173.411 173.411 173.024 0.387 RESID 144 (G): CA 45.221 45.221 45.964 -0.743 RESID 144 (G): H 8.133 8.133 8.640 -0.507 RESID 145 (H): N 117.271 117.271 121.141 -3.870 RESID 145 (H): HA 4.534 4.534 4.986 -0.452 RESID 145 (H): C 176.636 176.636 176.097 0.539 RESID 145 (H): CA 57.079 57.079 55.874 1.205 RESID 145 (H): CB 34.144 34.144 32.115 2.029 RESID 145 (H): H 7.067 7.067 8.646 -1.579 RESID 146 (K): HA 4.242 4.242 4.299 -0.057 RESID 146 (K): C 178.429 178.429 177.600 0.829 RESID 146 (K): CA 59.547 59.547 58.418 1.129 RESID 146 (K): CB 32.266 32.266 32.663 -0.397 RESID 147 (D): N 122.171 122.171 119.454 2.717 RESID 147 (D): HA 4.637 4.637 4.466 0.171 RESID 147 (D): C 177.442 177.442 177.006 0.436 RESID 147 (D): CA 56.140 56.140 56.865 -0.726 RESID 147 (D): CB 40.093 40.093 40.859 -0.766 RESID 147 (D): H 10.805 10.805 8.835 1.970 RESID 148 (K): N 116.546 116.546 117.080 -0.534 RESID 148 (K): HA 4.514 4.514 4.596 -0.082 RESID 148 (K): C 177.163 177.163 176.943 0.220 RESID 148 (K): CA 55.827 55.827 55.968 -0.141 RESID 148 (K): CB 34.613 34.613 32.306 2.307 RESID 148 (K): H 7.775 7.775 7.471 0.304 RESID 149 (V): N 121.046 121.046 118.626 2.420 RESID 149 (V): HA 3.245 3.245 2.782 0.463 RESID 149 (V): C 176.241 176.241 176.863 -0.622 RESID 149 (V): CA 68.195 68.195 65.774 2.421 RESID 149 (V): CB 32.109 32.109 31.299 0.810 RESID 149 (V): H 7.366 7.366 7.549 -0.183 RESID 150 (A): N 121.889 121.889 121.641 0.248 RESID 150 (A): HA 4.049 4.049 3.915 0.134 RESID 150 (A): C 180.016 180.016 179.555 0.461 RESID 150 (A): CA 55.827 55.827 54.924 0.903 RESID 150 (A): CB 17.627 17.627 17.667 -0.040 RESID 150 (A): H 8.675 8.675 8.406 0.269 RESID 151 (G): N 102.202 102.202 107.730 -5.528 RESID 151 (G): C 175.919 175.919 175.769 0.150 RESID 151 (G): CA 45.964 45.964 47.136 -1.172 RESID 151 (G): H 8.366 8.366 7.433 0.933 RESID 152 (Y): N 123.296 123.296 116.752 6.544 RESID 152 (Y): HA 4.231 4.231 4.513 -0.282 RESID 152 (Y): C 179.694 179.694 176.840 2.854 RESID 152 (Y): CA 61.385 61.385 58.304 3.080 RESID 152 (Y): CB 40.484 40.484 38.119 2.365 RESID 152 (Y): H 7.942 7.942 6.913 1.029 RESID 153 (V): N 112.890 112.890 117.900 -5.010 RESID 153 (V): HA 4.028 4.028 3.910 0.118 RESID 153 (V): C 175.620 175.620 177.282 -1.662 RESID 153 (V): CA 65.142 65.142 65.318 -0.176 RESID 153 (V): CB 31.091 31.091 32.064 -0.973 RESID 153 (V): H 8.618 8.618 7.857 0.761 RESID 154 (L): N 117.108 117.108 111.499 5.609 RESID 154 (L): HA 4.717 4.717 4.699 0.018 RESID 154 (L): C 175.297 175.297 176.596 -1.299 RESID 154 (L): CA 53.948 53.948 53.757 0.191 RESID 154 (L): CB 40.641 40.641 41.391 -0.750 RESID 154 (L): H 6.897 6.897 7.683 -0.786 RESID 155 (G): N 107.827 107.827 108.143 -0.316 RESID 155 (G): C 171.844 171.844 173.558 -1.714 RESID 155 (G): CA 43.615 43.615 44.361 -0.746 RESID 155 (G): H 7.351 7.351 7.321 0.030 RESID 156 (K): N 118.233 118.233 118.472 -0.239 RESID 156 (K): HA 4.656 4.656 4.688 -0.032 RESID 156 (K): C 176.541 176.541 176.790 -0.249 RESID 156 (K): CA 54.887 54.887 56.371 -1.484 RESID 156 (K): CB 33.518 33.518 33.146 0.372 RESID 156 (K): H 8.154 8.154 8.319 -0.165 RESID 157 (A): N 130.608 130.608 127.461 3.147 RESID 157 (A): HA 4.394 4.394 4.526 -0.132 RESID 157 (A): C 175.876 175.876 175.496 0.380 RESID 157 (A): CA 50.895 50.895 49.785 1.109 RESID 157 (A): CB 17.784 17.784 18.036 -0.252 RESID 157 (A): H 9.777 9.777 8.038 1.739 RESID 158 (P): HA 4.516 4.516 4.507 0.009 RESID 158 (P): C 176.532 176.532 176.956 -0.424 RESID 158 (P): CA 62.167 62.167 62.332 -0.165 RESID 158 (P): CB 32.343 32.343 32.483 -0.140 RESID 159 (A): N 123.733 123.733 127.688 -3.955 RESID 159 (A): HA 4.044 4.044 3.973 0.071 RESID 159 (A): C 179.706 179.706 179.728 -0.022 RESID 159 (A): CA 56.766 56.766 55.658 1.108 RESID 159 (A): CB 18.879 18.879 18.633 0.246 RESID 159 (A): H 8.575 8.575 8.680 -0.105 RESID 160 (K): N 116.796 116.796 117.121 -0.325 RESID 160 (K): HA 4.157 4.157 3.964 0.193 RESID 160 (K): C 179.115 179.115 178.549 0.566 RESID 160 (K): CA 58.958 58.958 59.430 -0.472 RESID 160 (K): CB 31.561 31.561 32.204 -0.643 RESID 160 (K): H 8.883 8.883 8.367 0.516 RESID 161 (E): N 118.514 118.514 117.832 0.682 RESID 161 (E): HA 4.114 4.114 4.125 -0.011 RESID 161 (E): C 178.707 178.707 178.704 0.003 RESID 161 (E): CA 59.349 59.349 58.359 0.990 RESID 161 (E): CB 31.247 31.247 30.101 1.146 RESID 161 (E): H 6.988 6.988 7.686 -0.698 RESID 162 (Q): N 120.202 120.202 120.115 0.087 RESID 162 (Q): HA 3.700 3.700 4.018 -0.318 RESID 162 (Q): C 177.184 177.184 177.720 -0.536 RESID 162 (Q): CA 58.019 58.019 58.690 -0.671 RESID 162 (Q): CB 28.273 28.273 28.730 -0.457 RESID 162 (Q): H 8.988 8.988 8.513 0.475 RESID 163 (E): N 117.952 117.952 119.837 -1.885 RESID 163 (E): HA 4.140 4.140 4.169 -0.029 RESID 163 (E): C 180.273 180.273 178.752 1.521 RESID 163 (E): CA 59.897 59.897 59.322 0.575 RESID 163 (E): CB 29.760 29.760 28.508 1.252 RESID 163 (E): H 8.063 8.063 8.378 -0.315 RESID 164 (C): N 118.796 118.796 117.918 0.878 RESID 164 (C): HA 4.140 4.140 4.268 -0.128 RESID 164 (C): C 176.562 176.562 176.541 0.021 RESID 164 (C): CA 63.420 63.420 62.200 1.220 RESID 164 (C): CB 26.316 26.316 26.268 0.048 RESID 164 (C): H 7.306 7.306 7.634 -0.328 RESID 165 (L): N 121.327 121.327 122.123 -0.796 RESID 165 (L): HA 4.297 4.297 4.092 0.205 RESID 165 (L): C 179.029 179.029 178.172 0.857 RESID 165 (L): CA 58.410 58.410 58.051 0.359 RESID 165 (L): CB 42.285 42.285 41.783 0.502 RESID 165 (L): H 8.357 8.357 7.449 0.908 RESID 166 (D): N 119.358 119.358 119.103 0.255 RESID 166 (D): HA 4.231 4.231 4.561 -0.330 RESID 166 (D): C 179.029 179.029 178.095 0.934 RESID 166 (D): CA 57.392 57.392 57.772 -0.380 RESID 166 (D): CB 39.701 39.701 41.328 -1.627 RESID 166 (D): H 9.169 9.169 8.539 0.630 RESID 167 (A): N 122.171 122.171 121.237 0.934 RESID 167 (A): HA 4.322 4.322 4.357 -0.035 RESID 167 (A): C 180.616 180.616 179.930 0.686 RESID 167 (A): CA 54.966 54.966 54.566 0.400 RESID 167 (A): CB 18.488 18.488 18.826 -0.338 RESID 167 (A): H 7.745 7.745 7.794 -0.049 RESID 168 (A): N 122.452 122.452 122.268 0.184 RESID 168 (A): HA 4.064 4.064 4.267 -0.203 RESID 168 (A): C 180.917 180.917 179.852 1.065 RESID 168 (A): CA 55.435 55.435 54.781 0.654 RESID 168 (A): CB 17.705 17.705 18.256 -0.551 RESID 168 (A): H 8.164 8.164 7.794 0.370 RESID 169 (V): N 124.702 124.702 119.403 5.299 RESID 169 (V): HA 3.442 3.442 3.556 -0.114 RESID 169 (V): C 177.442 177.442 177.351 0.091 RESID 169 (V): CA 67.725 67.725 66.555 1.170 RESID 169 (V): CB 31.639 31.639 31.331 0.308 RESID 169 (V): H 9.052 9.052 7.786 1.266 RESID 170 (D): N 119.358 119.358 119.455 -0.097 RESID 170 (D): HA 4.235 4.235 4.199 0.036 RESID 170 (D): C 178.750 178.750 178.016 0.734 RESID 170 (D): CA 57.862 57.862 57.526 0.336 RESID 170 (D): CB 40.719 40.719 40.698 0.021 RESID 170 (D): H 8.139 8.139 7.675 0.464 RESID 171 (E): N 119.639 119.639 118.857 0.782 RESID 171 (E): HA 4.142 4.142 3.841 0.301 RESID 171 (E): C 179.050 179.050 178.889 0.161 RESID 171 (E): CA 58.175 58.175 58.728 -0.553 RESID 171 (E): CB 28.116 28.116 28.932 -0.816 RESID 171 (E): H 7.821 7.821 7.518 0.303 RESID 172 (S): N 119.251 119.251 115.436 3.815 RESID 172 (S): HA 3.818 3.818 4.156 -0.338 RESID 172 (S): C 175.919 175.919 176.803 -0.884 RESID 172 (S): CA 64.594 64.594 62.446 2.148 RESID 172 (S): CB 62.794 62.794 62.996 -0.202 RESID 172 (S): H 8.457 8.457 8.287 0.170 RESID 173 (V): N 121.889 121.889 117.443 4.446 RESID 173 (V): HA 3.462 3.462 3.987 -0.525 RESID 173 (V): C 178.407 178.407 177.028 1.379 RESID 173 (V): CA 67.803 67.803 64.694 3.109 RESID 173 (V): CB 31.404 31.404 31.052 0.352 RESID 173 (V): H 8.316 8.316 7.661 0.655 RESID 174 (R): N 118.796 118.796 121.824 -3.028 RESID 174 (R): HA 4.132 4.132 4.244 -0.112 RESID 174 (R): C 180.938 180.938 178.484 2.454 RESID 174 (R): CA 59.506 59.506 57.472 2.034 RESID 174 (R): CB 30.073 30.073 29.011 1.062 RESID 174 (R): H 7.669 7.669 8.294 -0.625 RESID 175 (C): N 117.070 117.070 117.886 -0.816 RESID 175 (C): HA 4.327 4.327 4.245 0.082 RESID 175 (C): C 176.541 176.541 176.942 -0.401 RESID 175 (C): CA 64.437 64.437 62.659 1.778 RESID 175 (C): CB 27.255 27.255 26.482 0.773 RESID 175 (C): H 8.649 8.649 8.357 0.292 RESID 176 (L): N 125.264 125.264 121.717 3.547 RESID 176 (L): HA 4.080 4.080 4.047 0.033 RESID 176 (L): C 178.450 178.450 179.038 -0.588 RESID 176 (L): CA 57.862 57.862 57.364 0.498 RESID 176 (L): CB 41.893 41.893 41.580 0.314 RESID 176 (L): H 8.699 8.699 7.697 1.002 RESID 177 (E): N 118.260 118.260 120.324 -2.064 RESID 177 (E): HA 3.761 3.761 3.965 -0.204 RESID 177 (E): C 179.029 179.029 179.151 -0.122 RESID 177 (E): CA 60.523 60.523 59.433 1.090 RESID 177 (E): CB 29.212 29.212 29.893 -0.681 RESID 177 (E): H 7.533 7.533 7.605 -0.072 RESID 178 (I): N 118.788 118.788 119.394 -0.606 RESID 178 (I): HA 3.677 3.677 3.828 -0.151 RESID 178 (I): C 177.785 177.785 178.088 -0.303 RESID 178 (I): CA 65.142 65.142 63.142 2.000 RESID 178 (I): CB 38.527 38.527 36.846 1.681 RESID 178 (I): H 7.384 7.384 8.571 -1.187 RESID 179 (L): N 123.577 123.577 121.050 2.527 RESID 179 (L): HA 3.700 3.700 3.910 -0.210 RESID 179 (L): C 178.129 178.129 177.866 0.263 RESID 179 (L): CA 58.645 58.645 58.373 0.272 RESID 179 (L): CB 41.893 41.893 42.059 -0.166 RESID 179 (L): H 8.503 8.503 7.812 0.691 RESID 180 (M): N 113.171 113.171 111.280 1.891 RESID 180 (M): HA 4.186 4.186 4.606 -0.420 RESID 180 (M): C 176.498 176.498 176.267 0.231 RESID 180 (M): CA 55.905 55.905 56.678 -0.773 RESID 180 (M): CB 31.013 31.013 32.772 -1.758 RESID 180 (M): H 7.139 7.139 7.594 -0.455 RESID 181 (K): N 117.952 117.952 121.186 -3.234 RESID 181 (K): HA 4.273 4.273 4.306 -0.033 RESID 181 (K): C 176.542 176.542 177.049 -0.507 RESID 181 (K): CA 58.723 58.723 58.133 0.590 RESID 181 (K): CB 34.927 34.927 34.184 0.743 RESID 181 (K): H 7.665 7.665 7.591 0.074 RESID 182 (D): N 116.827 116.827 116.022 0.805 RESID 182 (D): HA 4.920 4.920 4.865 0.055 RESID 182 (D): C 177.485 177.485 174.246 3.239 RESID 182 (D): CA 54.887 54.887 53.759 1.128 RESID 182 (D): CB 44.790 44.790 44.170 0.620 RESID 182 (D): H 9.191 9.191 8.288 0.903 RESID 183 (G): N 110.358 110.358 107.073 3.285 RESID 183 (G): C 173.410 173.410 173.965 -0.555 RESID 183 (G): CA 44.641 44.641 44.600 0.041 RESID 183 (G): H 7.745 7.745 8.067 -0.322 RESID 184 (L): N 118.796 118.796 122.642 -3.846 RESID 184 (L): HA 3.700 3.700 4.042 -0.342 RESID 184 (L): C 177.506 177.506 177.875 -0.369 RESID 184 (L): CA 58.410 58.410 57.693 0.717 RESID 184 (L): CB 42.206 42.206 42.029 0.177 RESID 184 (L): H 8.381 8.381 8.749 -0.368 RESID 185 (T): N 115.421 115.421 112.921 2.500 RESID 185 (T): HA 3.819 3.819 3.855 -0.036 RESID 185 (T): C 176.520 176.520 176.397 0.123 RESID 185 (T): CA 67.021 67.021 66.237 0.784 RESID 185 (T): CB 68.351 68.351 68.364 -0.013 RESID 185 (T): H 8.336 8.336 8.249 0.087 RESID 186 (K): N 120.202 120.202 121.065 -0.863 RESID 186 (K): HA 3.958 3.958 4.165 -0.207 RESID 186 (K): C 179.329 179.329 178.480 0.849 RESID 186 (K): CA 59.547 59.547 58.793 0.754 RESID 186 (K): CB 32.343 32.343 32.300 0.043 RESID 186 (K): H 8.237 8.237 7.449 0.788 RESID 187 (A): N 121.889 121.889 123.360 -1.471 RESID 187 (A): HA 3.913 3.913 4.047 -0.134 RESID 187 (A): C 178.772 178.772 179.579 -0.807 RESID 187 (A): CA 55.905 55.905 55.123 0.782 RESID 187 (A): CB 19.584 19.584 18.250 1.334 RESID 187 (A): H 7.566 7.566 7.472 0.094 RESID 188 (Q): N 117.952 117.952 117.956 -0.004 RESID 188 (Q): HA 3.809 3.809 4.064 -0.255 RESID 188 (Q): C 176.863 176.863 178.861 -1.998 RESID 188 (Q): CA 59.036 59.036 58.816 0.220 RESID 188 (Q): CB 29.056 29.056 28.247 0.808 RESID 188 (Q): H 9.125 9.125 8.593 0.532 RESID 189 (N): N 117.100 117.100 117.107 -0.007 RESID 189 (N): HA 4.426 4.426 4.558 -0.132 RESID 189 (N): C 177.463 177.463 176.988 0.475 RESID 189 (N): CA 55.670 55.670 55.792 -0.122 RESID 189 (N): CB 37.979 37.979 38.414 -0.436 RESID 189 (N): H 8.275 8.275 7.708 0.567 RESID 190 (R): N 117.389 117.389 120.076 -2.687 RESID 190 (R): HA 4.495 4.495 4.279 0.216 RESID 190 (R): C 178.428 178.428 178.749 -0.321 RESID 190 (R): CA 59.036 59.036 58.012 1.024 RESID 190 (R): CB 29.760 29.760 29.622 0.139 RESID 190 (R): H 7.230 7.230 7.517 -0.287 RESID 191 (L): N 122.155 122.155 121.054 1.101 RESID 191 (L): HA 4.140 4.140 4.017 0.123 RESID 191 (L): C 179.373 179.373 177.664 1.709 RESID 191 (L): CA 58.645 58.645 58.447 0.198 RESID 191 (L): CB 41.502 41.502 41.987 -0.485 RESID 191 (L): H 8.624 8.624 8.868 -0.244 RESID 192 (H): N 113.452 113.452 114.540 -1.088 RESID 192 (H): HA 5.091 5.091 4.889 0.202 RESID 192 (H): C 177.163 177.163 176.155 1.008 RESID 192 (H): CA 57.001 57.001 58.363 -1.362 RESID 192 (H): CB 28.351 28.351 30.437 -2.086 RESID 192 (H): H 9.017 9.017 7.695 1.322 RESID 193 (T): N 110.077 110.077 114.198 -4.121 RESID 193 (T): HA 4.499 4.499 4.164 0.335 RESID 193 (T): C 174.053 174.053 174.319 -0.266 RESID 193 (T): CA 62.011 62.011 64.198 -2.187 RESID 193 (T): CB 69.995 69.995 69.644 0.351 RESID 193 (T): H 7.632 7.632 7.554 0.078 RESID 194 (F): N 124.702 124.702 125.584 -0.882 RESID 194 (F): HA 4.449 4.449 4.365 0.084 RESID 194 (F): C 175.640 175.640 173.419 2.221 RESID 194 (F): CA 59.271 59.271 58.959 0.312 RESID 194 (F): CB 39.858 39.858 39.039 0.819 RESID 194 (F): H 7.722 7.722 8.109 -0.387 RESID 195 (K): N 128.639 128.639 126.349 2.290 RESID 195 (K): HA 4.195 4.195 4.521 -0.326 RESID 195 (K): C 174.032 174.032 174.445 -0.413 RESID 195 (K): CA 56.453 56.453 53.929 2.524 RESID 195 (K): CB 34.927 34.927 35.156 -0.229 RESID 195 (K): H 7.615 7.615 7.401 0.214 RESID 196 (A): N 129.483 129.483 126.044 3.439 RESID 196 (A): HA 4.279 4.279 4.220 0.059 RESID 196 (A): C 175.619 175.619 177.299 -1.680 RESID 196 (A): CA 52.148 52.148 52.076 0.072 RESID 196 (A): CB 20.602 20.602 17.622 2.980 RESID 196 (A): H 8.324 8.324 8.425 -0.101 N HA C CA CB H RESID 3 (S): 2.758 -0.340 -0.283 -0.193 0.098 -0.135 RESID 4 (Q): 2.031 -0.116 0.483 0.605 0.784 0.730 RESID 5 (P): ----- -0.115 0.351 1.929 0.350 ----- RESID 6 (I): -10.986 0.235 -1.164 -3.125 0.912 -0.785 RESID 7 (K): -4.235 0.215 -0.436 -0.703 3.567 1.307 RESID 8 (L): 10.738 -0.191 -2.813 -0.581 0.144 0.248 RESID 9 (L): 9.412 0.260 -1.791 0.377 0.604 -0.003 RESID 10 (V): 11.315 -0.038 -0.726 0.096 1.048 0.194 RESID 11 (G): 5.566 ----- -1.602 1.311 ----- 0.123 RESID 12 (L): -3.965 -0.608 1.510 1.725 -3.363 -1.423 RESID 13 (A): -1.969 -0.064 2.760 2.036 4.251 0.532 RESID 14 (N): -1.776 -0.182 0.032 -1.601 1.893 1.030 RESID 17 (P): ----- 0.145 1.255 0.803 -0.266 ----- RESID 18 (E): 1.209 0.011 -0.708 0.050 -0.485 1.165 RESID 19 (Y): -1.298 -1.326 0.175 2.662 1.903 -0.018 RESID 20 (A): 1.501 0.142 0.934 1.993 1.206 -0.265 RESID 21 (K): -0.050 0.495 0.097 -1.971 -0.603 1.094 RESID 22 (T): -6.035 0.110 0.496 -2.011 2.055 0.328 RESID 23 (R): -4.193 0.568 -0.899 1.587 1.620 -0.006 RESID 24 (H): -0.909 -1.040 -1.655 -2.191 1.398 -0.024 RESID 25 (N): -2.863 0.038 -0.478 -0.485 -0.834 -0.495 RESID 26 (A): -3.090 0.776 -0.726 -1.037 0.306 -0.361 RESID 27 (G): -5.057 ----- 0.789 0.199 ----- 0.981 RESID 28 (A): -1.077 -0.116 0.240 1.418 0.185 -0.439 RESID 29 (W): -2.984 0.427 1.649 -2.877 -1.170 -1.006 RESID 30 (V): 2.204 -0.316 -0.928 1.398 0.906 -0.231 RESID 31 (V): -3.548 -0.462 -0.778 1.222 0.781 -0.324 RESID 32 (E): -1.493 -0.176 0.995 0.654 0.696 0.743 RESID 33 (E): -0.008 0.520 -1.011 -0.298 0.106 0.501 RESID 34 (L): 1.650 0.047 -0.296 0.756 1.054 0.982 RESID 35 (A): -2.076 -0.151 -0.743 0.604 -1.113 0.828 RESID 36 (R): 0.945 -0.099 3.274 1.380 -0.016 0.768 RESID 37 (I): -0.129 -0.095 -0.334 0.181 0.581 0.117 RESID 38 (H): -0.317 -0.088 -1.237 0.256 -1.080 -0.240 RESID 39 (N): -0.892 -0.160 0.347 0.711 0.405 0.229 RESID 40 (V): 1.271 -0.235 -0.167 1.406 -0.031 0.791 RESID 41 (T): 0.941 -0.087 0.159 -0.579 0.976 0.178 RESID 42 (L): -0.764 -0.076 -0.725 0.168 1.016 0.227 RESID 43 (K): -3.115 0.100 -0.169 -0.528 2.968 -0.308 RESID 44 (N): -1.280 0.072 -0.122 0.886 0.215 0.037 RESID 45 (E): 4.300 -0.463 -1.310 0.495 0.140 -0.003 RESID 46 (P): ----- -0.586 -1.406 1.363 0.072 ----- RESID 47 (K): -1.789 -0.700 -2.954 0.089 -1.746 0.156 RESID 48 (F): -1.436 0.244 -3.084 -2.905 0.353 -0.459 RESID 49 (F): -8.004 -0.314 1.573 -0.779 -1.368 -1.226 RESID 50 (G): 32.552 ----- -1.198 3.320 ----- -0.778 RESID 51 (L): -3.282 0.029 1.165 -0.953 0.608 -0.138 RESID 52 (T): -5.285 -0.130 -0.389 -0.415 0.984 0.076 RESID 53 (G): -2.853 ----- 0.085 0.390 ----- -0.935 RESID 54 (R): -1.413 -0.145 -1.717 0.367 0.542 0.059 RESID 55 (L): 1.604 0.136 -1.071 1.080 -0.057 -0.149 RESID 56 (L): -3.622 0.525 0.038 -1.500 1.539 -0.110 RESID 57 (I): -2.335 -0.150 -0.075 -0.344 0.955 -0.314 RESID 58 (N): 1.667 -0.042 -0.044 -0.902 -0.154 0.320 RESID 59 (S): -7.100 -0.705 -0.364 1.591 -2.472 0.306 RESID 60 (Q): -0.638 -0.102 0.450 0.060 -1.052 0.145 RESID 61 (E): -3.023 0.365 -0.202 -0.661 2.418 -0.116 RESID 62 (L): 1.565 -0.046 -0.124 -0.403 1.482 0.331 RESID 63 (R): -0.499 -0.554 0.427 1.482 -2.312 -0.702 RESID 64 (V): -8.310 0.359 0.873 -1.422 -1.380 -0.599 RESID 65 (L): -7.035 -0.113 -0.008 -0.060 1.752 -0.488 RESID 66 (I): 0.732 -0.095 0.305 1.654 -0.170 0.271 RESID 67 (P): ----- -0.185 1.078 0.201 0.767 ----- RESID 68 (T): 2.164 0.160 -0.939 -2.669 -1.634 1.255 RESID 69 (T): -7.789 -0.643 3.865 1.034 0.074 -0.759 RESID 70 (F): -11.870 -0.326 3.922 4.293 -0.107 -1.016 RESID 71 (M): 2.370 -0.058 1.755 1.303 -1.532 0.782 RESID 72 (N): -1.283 -0.444 -3.048 -0.326 -2.076 0.572 RESID 73 (L): -1.446 0.512 -0.076 -1.068 2.129 -0.902 RESID 74 (S): -2.056 -0.432 -1.156 2.380 2.780 -0.355 RESID 75 (G): -1.801 ----- -1.095 1.284 ----- 1.254 RESID 76 (K): -1.287 0.013 0.530 -0.231 0.621 -0.007 RESID 77 (A): -1.438 0.060 -2.453 0.069 2.184 -0.541 RESID 78 (I): -3.000 -0.559 -0.522 1.055 1.613 -0.627 RESID 79 (A): -4.679 -0.021 -0.176 -0.282 0.543 0.455 RESID 80 (A): -2.161 0.152 1.407 0.883 0.037 -0.096 RESID 81 (L): -0.699 -0.342 0.311 1.474 1.005 0.353 RESID 82 (A): 1.392 0.026 0.782 1.391 -0.760 0.683 RESID 83 (N): -4.365 0.029 0.597 -0.237 -0.464 1.058 RESID 84 (F): 4.155 -0.347 0.073 2.029 1.575 -0.462 RESID 85 (Y): -5.552 0.544 -1.557 0.174 0.725 0.687 RESID 86 (Q): 3.562 0.014 -0.013 0.666 -0.428 0.121 RESID 87 (I): 4.537 -0.012 -0.659 2.467 3.201 1.588 RESID 88 (K): 1.037 -0.629 ----- 0.658 0.059 0.160 RESID 89 (P): ----- -0.158 -1.371 0.185 0.073 ----- RESID 90 (E): -4.847 -0.261 -0.455 0.844 0.405 0.421 RESID 91 (E): -1.064 0.442 0.183 -1.068 -0.348 -0.016 RESID 92 (I): 1.647 -0.226 -0.858 1.800 1.398 0.405 RESID 93 (M): -1.850 -0.258 -0.700 0.551 0.052 1.000 RESID 94 (V): 2.210 -0.127 0.063 0.311 0.833 0.882 RESID 95 (A): 1.301 0.471 -0.275 -0.208 -0.036 0.857 RESID 96 (H): -2.674 -0.044 -2.389 0.161 -0.796 0.764 RESID 97 (D): -5.197 0.405 3.148 -1.852 -0.854 2.369 RESID 98 (E): 0.652 0.608 -0.893 -1.129 0.954 1.394 RESID 99 (L): 9.057 0.141 0.712 1.685 3.269 0.004 RESID 100 (D): -6.251 0.112 -0.845 -1.115 -0.317 0.814 RESID 101 (L): -0.714 -0.063 -1.877 -0.362 1.793 0.104 RESID 103 (P): ----- 0.179 0.840 -0.365 0.235 ----- RESID 104 (G): 1.699 ----- -1.674 1.007 ----- 1.301 RESID 105 (V): -0.663 -0.560 0.880 1.942 0.874 0.131 RESID 106 (A): 8.252 0.152 -0.417 0.711 0.903 1.400 RESID 107 (K): -4.994 0.114 1.058 -0.910 3.949 0.250 RESID 108 (F): -2.315 1.482 3.263 -2.282 0.929 2.692 RESID 109 (K): 1.916 0.145 -0.983 0.653 4.057 0.586 RESID 110 (Q): 1.261 0.069 -0.303 1.364 -0.633 0.517 RESID 111 (G): -0.244 ----- -1.800 0.348 ----- -0.411 RESID 112 (G): -8.976 ----- 0.554 -1.540 ----- -0.823 RESID 113 (G): -4.933 ----- 0.782 0.286 ----- -0.171 RESID 114 (H): -1.957 -0.044 ----- 0.475 0.611 0.036 RESID 115 (G): 2.342 ----- 0.777 2.546 ----- -0.444 RESID 116 (G): 4.983 ----- -0.074 -0.809 ----- 2.606 RESID 117 (H): 7.603 -0.370 2.700 2.333 0.976 0.596 RESID 118 (N): ----- 0.107 1.109 0.123 0.184 ----- RESID 119 (G): 4.699 ----- 0.575 0.178 ----- 0.982 RESID 120 (L): 3.119 -0.336 -0.312 2.065 1.921 0.404 RESID 121 (K): -1.383 -0.365 0.399 1.955 1.202 0.256 RESID 122 (D): -1.453 0.129 -0.261 0.296 3.165 -1.320 RESID 123 (T): 0.687 -0.103 -1.690 3.109 -0.876 0.145 RESID 124 (I): -2.352 0.488 1.058 2.364 3.385 0.600 RESID 125 (S): -4.721 -0.078 2.647 0.318 0.113 -0.805 RESID 126 (K): -1.447 -0.068 0.724 -0.302 -1.776 0.608 RESID 127 (L): 1.761 -0.108 -0.341 0.498 -2.316 -0.434 RESID 128 (G): -1.117 ----- 4.527 0.732 ----- 0.020 RESID 129 (N): -1.736 -0.213 -0.412 -0.481 -1.733 -0.018 RESID 131 (K): ----- 0.255 1.024 -1.464 0.267 ----- RESID 132 (E): -1.460 -0.298 0.715 1.720 -0.630 0.044 RESID 133 (F): -0.406 -0.143 3.505 0.543 -0.297 -0.914 RESID 134 (Y): 0.817 -0.479 0.016 1.375 1.069 0.908 RESID 135 (R): -1.278 0.948 -0.043 -0.790 -0.737 1.275 RESID 136 (L): 6.769 -0.106 -2.697 1.489 -1.471 0.420 RESID 137 (R): 5.290 -1.501 0.065 1.292 -1.234 1.164 RESID 138 (L): 5.036 -0.466 -0.944 0.715 -2.728 0.757 RESID 139 (G): 3.961 ----- -0.356 3.374 ----- -0.517 RESID 140 (I): -13.002 0.436 3.145 1.063 2.728 0.395 RESID 141 (G): 8.614 ----- -5.245 1.375 ----- 1.759 RESID 142 (H): -6.902 -0.542 2.596 1.276 4.795 -0.471 RESID 143 (P): ----- 0.134 0.483 -0.522 0.786 ----- RESID 144 (G): -5.381 ----- 0.387 -0.743 ----- -0.507 RESID 145 (H): -3.870 -0.452 0.539 1.205 2.029 -1.579 RESID 146 (K): ----- -0.057 0.829 1.129 -0.397 ----- RESID 147 (D): 2.717 0.171 0.436 -0.726 -0.766 1.970 RESID 148 (K): -0.534 -0.082 0.220 -0.141 2.307 0.304 RESID 149 (V): 2.420 0.463 -0.622 2.421 0.810 -0.183 RESID 150 (A): 0.248 0.134 0.461 0.903 -0.040 0.269 RESID 151 (G): -5.528 ----- 0.150 -1.172 ----- 0.933 RESID 152 (Y): 6.544 -0.282 2.854 3.080 2.365 1.029 RESID 153 (V): -5.010 0.118 -1.662 -0.176 -0.973 0.761 RESID 154 (L): 5.609 0.018 -1.299 0.191 -0.750 -0.786 RESID 155 (G): -0.316 ----- -1.714 -0.746 ----- 0.030 RESID 156 (K): -0.239 -0.032 -0.249 -1.484 0.372 -0.165 RESID 157 (A): 3.147 -0.132 0.380 1.109 -0.252 1.739 RESID 158 (P): ----- 0.009 -0.424 -0.165 -0.140 ----- RESID 159 (A): -3.955 0.071 -0.022 1.108 0.246 -0.105 RESID 160 (K): -0.325 0.193 0.566 -0.472 -0.643 0.516 RESID 161 (E): 0.682 -0.011 0.003 0.990 1.146 -0.698 RESID 162 (Q): 0.087 -0.318 -0.536 -0.671 -0.457 0.475 RESID 163 (E): -1.885 -0.029 1.521 0.575 1.252 -0.315 RESID 164 (C): 0.878 -0.128 0.021 1.220 0.048 -0.328 RESID 165 (L): -0.796 0.205 0.857 0.359 0.502 0.908 RESID 166 (D): 0.255 -0.330 0.934 -0.380 -1.627 0.630 RESID 167 (A): 0.934 -0.035 0.686 0.400 -0.338 -0.049 RESID 168 (A): 0.184 -0.203 1.065 0.654 -0.551 0.370 RESID 169 (V): 5.299 -0.114 0.091 1.170 0.308 1.266 RESID 170 (D): -0.097 0.036 0.734 0.336 0.021 0.464 RESID 171 (E): 0.782 0.301 0.161 -0.553 -0.816 0.303 RESID 172 (S): 3.815 -0.338 -0.884 2.148 -0.202 0.170 RESID 173 (V): 4.446 -0.525 1.379 3.109 0.352 0.655 RESID 174 (R): -3.028 -0.112 2.454 2.034 1.062 -0.625 RESID 175 (C): -0.816 0.082 -0.401 1.778 0.773 0.292 RESID 176 (L): 3.547 0.033 -0.588 0.498 0.314 1.002 RESID 177 (E): -2.064 -0.204 -0.122 1.090 -0.681 -0.072 RESID 178 (I): -0.606 -0.151 -0.303 2.000 1.681 -1.187 RESID 179 (L): 2.527 -0.210 0.263 0.272 -0.166 0.691 RESID 180 (M): 1.891 -0.420 0.231 -0.773 -1.758 -0.455 RESID 181 (K): -3.234 -0.033 -0.507 0.590 0.743 0.074 RESID 182 (D): 0.805 0.055 3.239 1.128 0.620 0.903 RESID 183 (G): 3.285 ----- -0.555 0.041 ----- -0.322 RESID 184 (L): -3.846 -0.342 -0.369 0.717 0.177 -0.368 RESID 185 (T): 2.500 -0.036 0.123 0.784 -0.013 0.087 RESID 186 (K): -0.863 -0.207 0.849 0.754 0.043 0.788 RESID 187 (A): -1.471 -0.134 -0.807 0.782 1.334 0.094 RESID 188 (Q): -0.004 -0.255 -1.998 0.220 0.808 0.532 RESID 189 (N): -0.007 -0.132 0.475 -0.122 -0.436 0.567 RESID 190 (R): -2.687 0.216 -0.321 1.024 0.139 -0.287 RESID 191 (L): 1.101 0.123 1.709 0.198 -0.485 -0.244 RESID 192 (H): -1.088 0.202 1.008 -1.362 -2.086 1.322 RESID 193 (T): -4.121 0.335 -0.266 -2.187 0.351 0.078 RESID 194 (F): -0.882 0.084 2.221 0.312 0.819 -0.387 RESID 195 (K): 2.290 -0.326 -0.413 2.524 -0.229 0.214 RESID 196 (A): 3.439 0.059 -1.680 0.072 2.980 -0.101 DATA CS_STAT_INFO N RMS: 4.640 ppm Count: 180 Average Difference: 0.253 +/- 4.646 ppm DATA CS_STAT_INFO HA RMS: 0.388 ppm Count: 210 Average Difference: 0.062 +/- 0.383 ppm DATA CS_STAT_INFO C RMS: 1.389 ppm Count: 189 Average Difference: -0.058 +/- 1.391 ppm DATA CS_STAT_INFO CA RMS: 1.343 ppm Count: 191 Average Difference: -0.431 +/- 1.276 ppm DATA CS_STAT_INFO CB RMS: 1.436 ppm Count: 172 Average Difference: -0.389 +/- 1.386 ppm DATA CS_STAT_INFO HN RMS: 0.761 ppm Count: 180 Average Difference: -0.222 +/- 0.730 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 2 (V): N 122.420 122.420 117.577 4.843 RESID 2 (V): HA 4.167 4.167 4.360 -0.193 RESID 2 (V): C 175.919 175.919 175.947 -0.028 RESID 2 (V): CA 62.167 62.167 61.463 0.704 RESID 2 (V): CB 33.109 33.109 33.298 -0.189 RESID 2 (V): H 8.260 8.260 7.799 0.461 RESID 3 (S): N 119.915 119.915 120.331 -0.416 RESID 3 (S): HA 4.134 4.134 4.270 -0.136 RESID 3 (S): C 173.731 173.731 174.378 -0.647 RESID 3 (S): CA 58.253 58.253 59.871 -1.618 RESID 3 (S): CB 63.811 63.811 63.484 0.327 RESID 3 (S): H 8.381 8.381 8.575 -0.194 RESID 4 (Q): N 123.810 123.810 120.988 2.822 RESID 4 (Q): HA 4.469 4.469 4.725 -0.256 RESID 4 (Q): C 174.067 174.067 173.462 0.605 RESID 4 (Q): CA 53.478 53.478 53.111 0.367 RESID 4 (Q): CB 29.394 29.394 29.715 -0.321 RESID 4 (Q): H 8.412 8.412 7.963 0.449 RESID 5 (P): HA 4.346 4.346 4.383 -0.037 RESID 5 (P): C 176.242 176.242 176.280 -0.038 RESID 5 (P): CA 64.328 64.328 62.744 1.584 RESID 5 (P): CB 32.547 32.547 32.027 0.520 RESID 6 (I): N 114.232 114.232 124.044 -9.812 RESID 6 (I): HA 4.171 4.171 3.951 0.220 RESID 6 (I): C 175.577 175.577 176.794 -1.217 RESID 6 (I): CA 59.036 59.036 61.511 -2.475 RESID 6 (I): CB 38.684 38.684 37.695 0.989 RESID 6 (I): H 7.745 7.745 8.385 -0.640 RESID 7 (K): N 121.791 121.791 127.784 -5.993 RESID 7 (K): HA 4.488 4.488 4.115 0.373 RESID 7 (K): C 175.898 175.898 176.168 -0.270 RESID 7 (K): CA 56.766 56.766 58.395 -1.629 RESID 7 (K): CB 37.281 37.281 34.063 3.218 RESID 7 (K): H 9.462 9.462 8.027 1.435 RESID 8 (L): N 122.642 122.642 115.059 7.583 RESID 8 (L): HA 5.187 5.187 4.922 0.265 RESID 8 (L): C 171.543 171.543 173.942 -2.399 RESID 8 (L): CA 53.219 53.219 54.196 -0.977 RESID 8 (L): CB 45.875 45.875 45.857 0.018 RESID 8 (L): H 7.532 7.532 7.377 0.155 RESID 9 (L): N 128.904 128.904 121.952 6.952 RESID 9 (L): HA 5.551 5.551 5.513 0.038 RESID 9 (L): C 173.410 173.410 174.542 -1.132 RESID 9 (L): CA 53.063 53.063 52.278 0.785 RESID 9 (L): CB 45.563 45.563 43.549 2.014 RESID 9 (L): H 8.900 8.900 9.107 -0.207 RESID 10 (V): N 126.431 126.431 122.429 4.002 RESID 10 (V): HA 5.344 5.344 5.122 0.222 RESID 10 (V): C 174.353 174.353 175.607 -1.254 RESID 10 (V): CA 58.880 58.880 60.862 -1.982 RESID 10 (V): CB 35.250 35.250 33.630 1.620 RESID 10 (V): H 9.246 9.246 9.233 0.013 RESID 11 (G): N 115.421 115.421 114.394 1.027 RESID 11 (G): C 170.943 170.943 172.606 -1.663 RESID 11 (G): CA 45.172 45.172 43.520 1.652 RESID 11 (G): H 8.738 8.738 9.038 -0.300 RESID 12 (L): N 119.415 119.415 125.038 -5.623 RESID 12 (L): HA 4.216 4.216 4.643 -0.427 RESID 12 (L): C 176.498 176.498 175.033 1.465 RESID 12 (L): CA 55.749 55.749 54.039 1.710 RESID 12 (L): CB 40.328 40.328 41.996 -1.668 RESID 12 (L): H 7.423 7.423 8.388 -0.965 RESID 13 (A): N 121.608 121.608 125.538 -3.930 RESID 13 (A): HA 4.368 4.368 4.184 0.184 RESID 13 (A): C 177.463 177.463 175.666 1.797 RESID 13 (A): CA 52.774 52.774 50.433 2.341 RESID 13 (A): CB 25.641 25.641 21.764 3.877 RESID 13 (A): H 8.627 8.627 8.087 0.540 RESID 14 (N): N 116.827 116.827 118.061 -1.234 RESID 14 (N): HA 4.404 4.404 4.731 -0.327 RESID 14 (N): C 173.431 173.431 174.185 -0.754 RESID 14 (N): CA 51.052 51.052 51.007 0.045 RESID 14 (N): CB 40.484 40.484 38.610 1.874 RESID 14 (N): H 8.896 8.896 8.073 0.823 RESID 17 (P): HA 4.357 4.357 4.192 0.165 RESID 17 (P): C 179.073 179.073 178.129 0.944 RESID 17 (P): CA 65.172 65.172 65.073 0.099 RESID 17 (P): CB 31.874 31.874 32.264 -0.390 RESID 18 (E): N 118.514 118.514 115.087 3.427 RESID 18 (E): HA 4.054 4.054 4.123 -0.069 RESID 18 (E): C 177.807 177.807 177.500 0.307 RESID 18 (E): CA 58.801 58.801 58.077 0.724 RESID 18 (E): CB 28.429 28.429 28.572 -0.143 RESID 18 (E): H 9.729 9.729 8.770 0.959 RESID 19 (Y): N 115.421 115.421 117.690 -2.269 RESID 19 (Y): HA 3.427 3.427 4.790 -1.363 RESID 19 (Y): C 177.549 177.549 177.454 0.095 RESID 19 (Y): CA 58.332 58.332 58.375 -0.043 RESID 19 (Y): CB 39.701 39.701 38.812 0.889 RESID 19 (Y): H 7.268 7.268 7.584 -0.316 RESID 20 (A): N 123.858 123.858 123.110 0.748 RESID 20 (A): HA 4.429 4.429 4.207 0.222 RESID 20 (A): C 178.365 178.365 177.752 0.613 RESID 20 (A): CA 55.983 55.983 54.644 1.339 RESID 20 (A): CB 19.741 19.741 18.745 0.996 RESID 20 (A): H 7.245 7.245 7.613 -0.368 RESID 21 (K): N 114.577 114.577 113.356 1.221 RESID 21 (K): HA 4.783 4.783 4.253 0.530 RESID 21 (K): C 176.541 176.541 176.444 0.097 RESID 21 (K): CA 54.414 54.414 57.043 -2.629 RESID 21 (K): CB 32.109 32.109 32.008 0.101 RESID 21 (K): H 8.894 8.894 8.070 0.824 RESID 22 (T): N 111.202 111.202 115.950 -4.748 RESID 22 (T): HA 4.495 4.495 4.368 0.127 RESID 22 (T): C 175.277 175.277 175.137 0.140 RESID 22 (T): CA 61.306 61.306 62.603 -1.297 RESID 22 (T): CB 72.109 72.109 70.303 1.806 RESID 22 (T): H 7.927 7.927 7.746 0.181 RESID 23 (R): N 119.639 119.639 122.587 -2.948 RESID 23 (R): HA 4.508 4.508 4.030 0.478 RESID 23 (R): C 177.142 177.142 178.562 -1.420 RESID 23 (R): CA 60.993 60.993 58.762 2.231 RESID 23 (R): CB 31.874 31.874 30.343 1.531 RESID 23 (R): H 8.245 8.245 8.753 -0.508 RESID 24 (H): N 115.140 115.140 115.604 -0.464 RESID 24 (H): HA 3.928 3.928 4.669 -0.741 RESID 24 (H): C 173.109 173.109 174.679 -1.570 RESID 24 (H): CA 53.870 53.870 54.710 -0.840 RESID 24 (H): CB 29.003 29.003 27.975 1.028 RESID 24 (H): H 8.245 8.245 8.501 -0.256 RESID 25 (N): N 115.140 115.140 118.982 -3.842 RESID 25 (N): HA 4.761 4.761 4.517 0.244 RESID 25 (N): C 175.234 175.234 176.774 -1.540 RESID 25 (N): CA 52.148 52.148 55.516 -3.368 RESID 25 (N): CB 38.214 38.214 38.651 -0.437 RESID 25 (N): H 7.661 7.661 8.200 -0.539 RESID 26 (A): N 120.764 120.764 123.308 -2.544 RESID 26 (A): HA 4.757 4.757 3.931 0.826 RESID 26 (A): C 178.428 178.428 178.849 -0.421 RESID 26 (A): CA 54.496 54.496 55.194 -0.698 RESID 26 (A): CB 18.410 18.410 17.981 0.429 RESID 26 (A): H 7.148 7.148 7.658 -0.510 RESID 27 (G): N 100.254 100.254 105.400 -5.146 RESID 27 (G): C 176.520 176.520 175.753 0.767 RESID 27 (G): CA 46.981 46.981 46.601 0.380 RESID 27 (G): H 8.957 8.957 7.885 1.072 RESID 28 (A): N 123.296 123.296 123.696 -0.400 RESID 28 (A): HA 4.190 4.190 4.251 -0.061 RESID 28 (A): C 179.373 179.373 178.364 1.009 RESID 28 (A): CA 55.592 55.592 54.129 1.463 RESID 28 (A): CB 18.332 18.332 18.719 -0.387 RESID 28 (A): H 7.090 7.090 8.014 -0.924 RESID 29 (W): N 117.952 117.952 120.686 -2.734 RESID 29 (W): HA 4.717 4.717 4.364 0.353 RESID 29 (W): C 179.973 179.973 178.252 1.721 RESID 29 (W): CA 57.862 57.862 61.067 -3.205 RESID 29 (W): CB 29.056 29.056 30.230 -1.174 RESID 29 (W): H 7.649 7.649 7.868 -0.219 RESID 30 (V): N 116.082 116.082 115.492 0.590 RESID 30 (V): HA 3.556 3.556 3.875 -0.319 RESID 30 (V): C 176.542 176.542 177.649 -1.107 RESID 30 (V): CA 66.160 66.160 65.687 0.473 RESID 30 (V): CB 32.030 32.030 30.791 1.239 RESID 30 (V): H 7.263 7.263 7.735 -0.472 RESID 31 (V): N 118.514 118.514 121.171 -2.657 RESID 31 (V): HA 3.260 3.260 3.594 -0.334 RESID 31 (V): C 177.142 177.142 177.977 -0.835 RESID 31 (V): CA 67.647 67.647 67.663 -0.016 RESID 31 (V): CB 31.639 31.639 31.534 0.105 RESID 31 (V): H 6.912 6.912 7.265 -0.353 RESID 32 (E): N 117.882 117.882 118.424 -0.542 RESID 32 (E): HA 3.791 3.791 3.908 -0.117 RESID 32 (E): C 179.715 179.715 178.222 1.493 RESID 32 (E): CA 60.054 60.054 58.812 1.242 RESID 32 (E): CB 30.073 30.073 29.486 0.587 RESID 32 (E): H 9.069 9.069 8.128 0.941 RESID 33 (E): N 120.202 120.202 120.904 -0.702 RESID 33 (E): HA 4.504 4.504 4.009 0.495 RESID 33 (E): C 177.807 177.807 178.908 -1.101 RESID 33 (E): CA 58.488 58.488 58.958 -0.470 RESID 33 (E): CB 28.977 28.977 29.132 -0.155 RESID 33 (E): H 7.967 7.967 7.486 0.481 RESID 34 (L): N 121.046 121.046 119.222 1.824 RESID 34 (L): HA 4.023 4.023 4.062 -0.039 RESID 34 (L): C 178.429 178.429 178.905 -0.476 RESID 34 (L): CA 58.422 58.422 57.587 0.835 RESID 34 (L): CB 42.441 42.441 40.841 1.600 RESID 34 (L): H 8.297 8.297 7.509 0.788 RESID 35 (A): N 118.233 118.233 121.223 -2.990 RESID 35 (A): HA 3.867 3.867 4.079 -0.212 RESID 35 (A): C 178.729 178.729 179.354 -0.625 RESID 35 (A): CA 55.670 55.670 54.810 0.860 RESID 35 (A): CB 17.157 17.157 18.471 -1.314 RESID 35 (A): H 8.450 8.450 7.371 1.079 RESID 36 (R): N 118.796 118.796 117.234 1.562 RESID 36 (R): HA 4.040 4.040 4.095 -0.055 RESID 36 (R): C 181.217 181.217 177.948 3.269 RESID 36 (R): CA 59.819 59.819 58.768 1.051 RESID 36 (R): CB 30.543 30.543 30.256 0.287 RESID 36 (R): H 8.063 8.063 7.475 0.588 RESID 37 (I): N 119.077 119.077 117.922 1.155 RESID 37 (I): HA 3.751 3.751 3.924 -0.173 RESID 37 (I): C 177.443 177.443 177.480 -0.037 RESID 37 (I): CA 64.359 64.359 63.427 0.932 RESID 37 (I): CB 38.214 38.214 37.966 0.248 RESID 37 (I): H 8.420 8.420 7.590 0.830 RESID 38 (H): N 116.546 116.546 115.441 1.105 RESID 38 (H): HA 4.399 4.399 4.609 -0.210 RESID 38 (H): C 173.452 173.452 174.753 -1.301 RESID 38 (H): CA 57.236 57.236 55.801 1.435 RESID 38 (H): CB 30.699 30.699 31.920 -1.221 RESID 38 (H): H 7.635 7.635 7.678 -0.043 RESID 39 (N): N 117.108 117.108 117.555 -0.447 RESID 39 (N): HA 4.352 4.352 4.431 -0.079 RESID 39 (N): C 174.310 174.310 173.825 0.485 RESID 39 (N): CA 54.653 54.653 54.235 0.418 RESID 39 (N): CB 37.353 37.353 37.010 0.343 RESID 39 (N): H 7.942 7.942 8.018 -0.076 RESID 40 (V): N 119.921 119.921 118.501 1.420 RESID 40 (V): HA 4.216 4.216 4.062 0.154 RESID 40 (V): C 175.361 175.361 175.818 -0.457 RESID 40 (V): CA 61.776 61.776 62.570 -0.794 RESID 40 (V): CB 34.222 34.222 32.730 1.492 RESID 40 (V): H 8.578 8.578 7.512 1.066 RESID 41 (T): N 123.878 123.878 122.326 1.552 RESID 41 (T): HA 4.231 4.231 4.277 -0.046 RESID 41 (T): C 174.033 174.033 173.842 0.191 RESID 41 (T): CA 61.776 61.776 62.180 -0.404 RESID 41 (T): CB 69.525 69.525 69.050 0.475 RESID 41 (T): H 8.617 8.617 8.385 0.232 RESID 42 (L): N 128.639 128.639 128.555 0.084 RESID 42 (L): HA 4.337 4.337 4.247 0.090 RESID 42 (L): C 175.919 175.919 176.702 -0.783 RESID 42 (L): CA 54.809 54.809 55.272 -0.463 RESID 42 (L): CB 41.893 41.893 41.212 0.680 RESID 42 (L): H 8.783 8.783 8.679 0.104 RESID 43 (K): N 122.452 122.452 125.336 -2.884 RESID 43 (K): HA 4.589 4.589 4.598 -0.009 RESID 43 (K): C 175.619 175.619 175.492 0.127 RESID 43 (K): CA 54.496 54.496 54.888 -0.392 RESID 43 (K): CB 35.944 35.944 34.489 1.455 RESID 43 (K): H 8.738 8.738 9.019 -0.281 RESID 44 (N): N 123.014 123.014 124.167 -1.153 RESID 44 (N): HA 4.580 4.580 4.844 -0.264 RESID 44 (N): C 174.718 174.718 175.190 -0.472 RESID 44 (N): CA 54.484 54.484 52.953 1.531 RESID 44 (N): CB 38.840 38.840 38.492 0.348 RESID 44 (N): H 8.906 8.906 8.838 0.068 RESID 45 (E): N 128.921 128.921 124.014 4.907 RESID 45 (E): HA 4.374 4.374 4.750 -0.376 RESID 45 (E): C 173.731 173.731 175.159 -1.428 RESID 45 (E): CA 53.244 53.244 52.888 0.356 RESID 45 (E): CB 31.639 31.639 30.351 1.288 RESID 45 (E): H 8.675 8.675 8.904 -0.229 RESID 46 (P): HA 3.988 3.988 4.120 -0.132 RESID 46 (P): C 175.298 175.298 176.669 -1.371 RESID 46 (P): CA 64.985 64.985 63.837 1.148 RESID 46 (P): CB 32.030 32.030 31.611 0.418 RESID 47 (K): N 115.793 115.793 117.193 -1.400 RESID 47 (K): HA 3.518 3.518 4.139 -0.621 RESID 47 (K): C 174.998 174.998 177.782 -2.784 RESID 47 (K): CA 57.862 57.862 58.197 -0.335 RESID 47 (K): CB 31.561 31.561 32.803 -1.242 RESID 47 (K): H 8.239 8.239 7.971 0.268 RESID 48 (F): N 114.577 114.577 115.112 -0.535 RESID 48 (F): HA 4.890 4.890 4.743 0.147 RESID 48 (F): C 172.810 172.810 175.958 -3.148 RESID 48 (F): CA 53.870 53.870 56.219 -2.349 RESID 48 (F): CB 39.701 39.701 39.846 -0.145 RESID 48 (F): H 7.398 7.398 7.046 0.352 RESID 49 (F): N 110.358 110.358 119.980 -9.622 RESID 49 (F): HA 3.852 3.852 4.201 -0.349 RESID 49 (F): C 175.298 175.298 173.676 1.622 RESID 49 (F): CA 58.019 58.019 58.514 -0.495 RESID 49 (F): CB 36.431 36.431 37.502 -1.071 RESID 49 (F): H 6.923 6.923 8.500 -1.577 RESID 50 (G): N 136.915 136.915 106.614 30.301 RESID 50 (G): C 170.643 170.643 171.707 -1.064 RESID 50 (G): CA 47.138 47.138 44.940 2.198 RESID 50 (G): H 6.836 6.836 7.890 -1.054 RESID 51 (L): N 119.282 119.282 123.021 -3.739 RESID 51 (L): HA 4.837 4.837 4.895 -0.058 RESID 51 (L): C 177.164 177.164 175.999 1.165 RESID 51 (L): CA 53.087 53.087 54.184 -1.097 RESID 51 (L): CB 44.163 44.163 43.160 1.003 RESID 51 (L): H 8.692 8.692 8.806 -0.114 RESID 52 (T): N 112.608 112.608 118.814 -6.206 RESID 52 (T): HA 5.529 5.529 5.815 -0.286 RESID 52 (T): C 173.732 173.732 174.168 -0.436 RESID 52 (T): CA 59.036 59.036 59.402 -0.366 RESID 52 (T): CB 72.578 72.578 72.008 0.570 RESID 52 (T): H 9.230 9.230 9.267 -0.037 RESID 53 (G): N 105.858 105.858 109.581 -3.723 RESID 53 (G): C 171.545 171.545 171.772 -0.227 RESID 53 (G): CA 45.024 45.024 45.097 -0.073 RESID 53 (G): H 7.881 7.881 8.727 -0.846 RESID 54 (R): N 122.128 122.128 124.597 -2.469 RESID 54 (R): HA 4.861 4.861 4.357 0.504 RESID 54 (R): C 172.767 172.767 174.485 -1.718 RESID 54 (R): CA 55.749 55.749 55.890 -0.141 RESID 54 (R): CB 32.813 32.813 30.638 2.175 RESID 54 (R): H 8.627 8.627 8.646 -0.019 RESID 55 (L): N 125.264 125.264 128.240 -2.976 RESID 55 (L): HA 4.584 4.584 4.614 -0.030 RESID 55 (L): C 174.011 174.011 175.467 -1.456 RESID 55 (L): CA 54.105 54.105 53.028 1.077 RESID 55 (L): CB 44.242 44.242 42.175 2.067 RESID 55 (L): H 8.968 8.968 9.015 -0.047 RESID 56 (L): N 123.577 123.577 129.488 -5.911 RESID 56 (L): HA 5.020 5.020 4.876 0.144 RESID 56 (L): C 176.263 176.263 176.198 0.065 RESID 56 (L): CA 53.688 53.688 54.325 -0.637 RESID 56 (L): CB 43.694 43.694 42.921 0.773 RESID 56 (L): H 8.405 8.405 8.529 -0.124 RESID 57 (I): N 123.748 123.748 119.079 4.669 RESID 57 (I): HA 4.210 4.210 4.574 -0.364 RESID 57 (I): C 175.655 175.655 175.216 0.439 RESID 57 (I): CA 60.132 60.132 59.145 0.987 RESID 57 (I): CB 40.484 40.484 41.600 -1.116 RESID 57 (I): H 8.617 8.617 8.490 0.127 RESID 58 (N): N 127.486 127.486 121.881 5.605 RESID 58 (N): HA 4.322 4.322 4.274 0.048 RESID 58 (N): C 174.976 174.976 175.072 -0.096 RESID 58 (N): CA 54.766 54.766 55.661 -0.895 RESID 58 (N): CB 37.745 37.745 37.748 -0.003 RESID 58 (N): H 9.489 9.489 8.997 0.492 RESID 59 (S): N 106.702 106.702 115.871 -9.169 RESID 59 (S): HA 3.833 3.833 4.574 -0.741 RESID 59 (S): C 172.510 172.510 172.424 0.086 RESID 59 (S): CA 60.445 60.445 58.429 2.016 RESID 59 (S): CB 62.246 62.246 65.310 -3.064 RESID 59 (S): H 8.664 8.664 8.318 0.346 RESID 60 (Q): N 120.764 120.764 121.322 -0.558 RESID 60 (Q): HA 4.490 4.490 4.634 -0.144 RESID 60 (Q): C 174.310 174.310 173.409 0.901 RESID 60 (Q): CA 54.183 54.183 54.263 -0.080 RESID 60 (Q): CB 31.169 31.169 32.535 -1.367 RESID 60 (Q): H 7.925 7.925 8.133 -0.208 RESID 61 (E): N 122.452 122.452 123.864 -1.412 RESID 61 (E): HA 4.626 4.626 4.339 0.287 RESID 61 (E): C 174.932 174.932 175.076 -0.144 RESID 61 (E): CA 55.827 55.827 55.562 0.265 RESID 61 (E): CB 31.639 31.639 30.157 1.482 RESID 61 (E): H 8.613 8.613 8.643 -0.030 RESID 62 (L): N 129.483 129.483 125.833 3.650 RESID 62 (L): HA 4.483 4.483 4.678 -0.195 RESID 62 (L): C 175.276 175.276 175.660 -0.384 RESID 62 (L): CA 53.713 53.713 53.441 0.272 RESID 62 (L): CB 45.416 45.416 44.335 1.081 RESID 62 (L): H 9.131 9.131 9.027 0.104 RESID 63 (R): N 125.546 125.546 125.701 -0.155 RESID 63 (R): HA 4.884 4.884 5.202 -0.318 RESID 63 (R): C 174.998 174.998 174.713 0.285 RESID 63 (R): CA 55.983 55.983 55.337 0.646 RESID 63 (R): CB 31.013 31.013 31.752 -0.739 RESID 63 (R): H 7.802 7.802 8.301 -0.499 RESID 64 (V): N 112.608 112.608 122.033 -9.425 RESID 64 (V): HA 5.840 5.840 5.340 0.500 RESID 64 (V): C 174.353 174.353 173.597 0.756 RESID 64 (V): CA 57.784 57.784 59.075 -1.291 RESID 64 (V): CB 34.927 34.927 35.880 -0.953 RESID 64 (V): H 8.199 8.199 8.828 -0.629 RESID 65 (L): N 122.279 122.279 129.427 -7.148 RESID 65 (L): HA 5.526 5.526 5.621 -0.095 RESID 65 (L): C 174.353 174.353 174.317 0.036 RESID 65 (L): CA 53.557 53.557 53.202 0.355 RESID 65 (L): CB 47.686 47.686 46.193 1.494 RESID 65 (L): H 8.163 8.163 8.892 -0.729 RESID 66 (I): N 126.952 126.952 124.443 2.509 RESID 66 (I): HA 5.122 5.122 5.135 -0.013 RESID 66 (I): C 173.817 173.817 173.280 0.537 RESID 66 (I): CA 58.567 58.567 57.398 1.169 RESID 66 (I): CB 41.815 41.815 42.476 -0.661 RESID 66 (I): H 9.131 9.131 8.577 0.554 RESID 67 (P): HA 4.508 4.508 5.101 -0.593 RESID 67 (P): C 177.786 177.786 177.425 0.361 RESID 67 (P): CA 63.203 63.203 62.194 1.010 RESID 67 (P): CB 33.109 33.109 32.522 0.587 RESID 68 (T): N 115.421 115.421 112.652 2.769 RESID 68 (T): HA 4.370 4.370 4.200 0.170 RESID 68 (T): C 174.054 174.054 175.652 -1.598 RESID 68 (T): CA 60.445 60.445 64.430 -3.985 RESID 68 (T): CB 67.177 67.177 68.886 -1.709 RESID 68 (T): H 9.645 9.645 8.090 1.555 RESID 69 (T): N 110.954 110.954 119.807 -8.853 RESID 69 (T): HA 4.065 4.065 4.266 -0.201 RESID 69 (T): C 177.184 177.184 174.369 2.815 RESID 69 (T): CA 62.011 62.011 61.526 0.485 RESID 69 (T): CB 71.013 71.013 68.464 2.549 RESID 69 (T): H 7.063 7.063 7.812 -0.749 RESID 70 (F): N 111.483 111.483 123.994 -12.511 RESID 70 (F): HA 4.256 4.256 4.589 -0.333 RESID 70 (F): C 179.029 179.029 176.028 3.001 RESID 70 (F): CA 62.559 62.559 58.838 3.721 RESID 70 (F): CB 38.371 38.371 38.616 -0.245 RESID 70 (F): H 8.033 8.033 8.358 -0.325 RESID 71 (M): N 121.809 121.809 119.895 1.914 RESID 71 (M): HA 4.055 4.055 4.297 -0.242 RESID 71 (M): C 179.372 179.372 176.844 2.528 RESID 71 (M): CA 58.488 58.488 57.483 1.005 RESID 71 (M): CB 31.036 31.036 32.820 -1.784 RESID 71 (M): H 8.671 8.671 7.735 0.936 RESID 72 (N): N 115.648 115.648 116.718 -1.070 RESID 72 (N): HA 4.157 4.157 4.586 -0.429 RESID 72 (N): C 173.454 173.454 177.834 -4.380 RESID 72 (N): CA 54.809 54.809 55.418 -0.609 RESID 72 (N): CB 36.805 36.805 39.013 -2.208 RESID 72 (N): H 8.817 8.817 8.022 0.795 RESID 73 (L): N 119.077 119.077 120.385 -1.308 RESID 73 (L): HA 4.973 4.973 4.344 0.629 RESID 73 (L): C 177.485 177.485 178.305 -0.820 RESID 73 (L): CA 53.870 53.870 55.923 -2.053 RESID 73 (L): CB 43.537 43.537 41.374 2.163 RESID 73 (L): H 7.362 7.362 7.822 -0.460 RESID 74 (S): N 114.067 114.067 117.150 -3.083 RESID 74 (S): HA 4.084 4.084 4.045 0.039 RESID 74 (S): C 175.640 175.640 176.543 -0.903 RESID 74 (S): CA 63.498 63.498 62.242 1.256 RESID 74 (S): CB 66.081 66.081 62.648 3.433 RESID 74 (S): H 7.499 7.499 7.952 -0.453 RESID 75 (G): N 107.827 107.827 107.023 0.804 RESID 75 (G): C 174.954 174.954 175.159 -0.205 RESID 75 (G): CA 47.999 47.999 46.188 1.811 RESID 75 (G): H 10.017 10.017 8.349 1.668 RESID 76 (K): N 120.250 120.250 121.909 -1.659 RESID 76 (K): HA 3.973 3.973 3.973 0.000 RESID 76 (K): C 179.051 179.051 178.359 0.692 RESID 76 (K): CA 59.271 59.271 59.323 -0.052 RESID 76 (K): CB 32.813 32.813 31.915 0.898 RESID 76 (K): H 7.975 7.975 7.914 0.061 RESID 77 (A): N 121.046 121.046 122.505 -1.459 RESID 77 (A): HA 4.438 4.438 4.354 0.084 RESID 77 (A): C 177.463 177.463 179.461 -1.998 RESID 77 (A): CA 54.966 54.966 55.067 -0.101 RESID 77 (A): CB 20.758 20.758 18.480 2.278 RESID 77 (A): H 6.824 6.824 8.203 -1.379 RESID 78 (I): N 115.422 115.422 118.748 -3.326 RESID 78 (I): HA 3.122 3.122 3.482 -0.360 RESID 78 (I): C 177.163 177.163 177.585 -0.422 RESID 78 (I): CA 65.846 65.846 64.719 1.127 RESID 78 (I): CB 39.154 39.154 37.504 1.650 RESID 78 (I): H 7.124 7.124 7.280 -0.156 RESID 79 (A): N 117.952 117.952 122.855 -4.903 RESID 79 (A): HA 3.936 3.936 3.756 0.180 RESID 79 (A): C 179.329 179.329 179.060 0.269 RESID 79 (A): CA 55.044 55.044 55.172 -0.128 RESID 79 (A): CB 18.410 18.410 17.995 0.414 RESID 79 (A): H 8.644 8.644 8.325 0.319 RESID 80 (A): N 118.796 118.796 120.958 -2.162 RESID 80 (A): HA 4.307 4.307 3.513 0.794 RESID 80 (A): C 180.616 180.616 178.650 1.966 RESID 80 (A): CA 55.592 55.592 54.399 1.193 RESID 80 (A): CB 18.723 18.723 18.250 0.473 RESID 80 (A): H 7.442 7.442 7.803 -0.361 RESID 81 (L): N 119.878 119.878 120.145 -0.267 RESID 81 (L): HA 3.604 3.604 3.223 0.381 RESID 81 (L): C 178.750 178.750 178.381 0.369 RESID 81 (L): CA 59.271 59.271 57.605 1.666 RESID 81 (L): CB 42.598 42.598 41.231 1.367 RESID 81 (L): H 7.953 7.953 7.767 0.186 RESID 82 (A): N 120.764 120.764 119.279 1.485 RESID 82 (A): HA 3.883 3.883 3.865 0.018 RESID 82 (A): C 180.273 180.273 179.125 1.148 RESID 82 (A): CA 56.140 56.140 55.253 0.887 RESID 82 (A): CB 17.236 17.236 18.110 -0.874 RESID 82 (A): H 8.906 8.906 8.005 0.901 RESID 83 (N): N 113.733 113.733 117.043 -3.310 RESID 83 (N): HA 4.526 4.526 4.432 0.094 RESID 83 (N): C 178.085 178.085 177.696 0.389 RESID 83 (N): CA 55.827 55.827 56.258 -0.431 RESID 83 (N): CB 38.371 38.371 38.493 -0.122 RESID 83 (N): H 8.644 8.644 7.527 1.117 RESID 84 (F): N 121.327 121.327 118.840 2.487 RESID 84 (F): HA 4.061 4.061 4.310 -0.249 RESID 84 (F): C 177.164 177.164 177.976 -0.812 RESID 84 (F): CA 62.089 62.089 60.145 1.944 RESID 84 (F): CB 40.406 40.406 38.030 2.376 RESID 84 (F): H 7.621 7.621 7.641 -0.020 RESID 85 (Y): N 112.890 112.890 115.384 -2.494 RESID 85 (Y): HA 4.507 4.507 4.369 0.138 RESID 85 (Y): C 173.732 173.732 175.847 -2.115 RESID 85 (Y): CA 59.193 59.193 59.950 -0.757 RESID 85 (Y): CB 38.919 38.919 38.303 0.616 RESID 85 (Y): H 7.578 7.578 7.608 -0.030 RESID 86 (Q): N 117.671 117.671 112.544 5.127 RESID 86 (Q): HA 3.943 3.943 4.025 -0.082 RESID 86 (Q): C 174.675 174.675 174.667 0.008 RESID 86 (Q): CA 57.236 57.236 56.991 0.245 RESID 86 (Q): CB 25.846 25.846 26.175 -0.329 RESID 86 (Q): H 7.691 7.691 7.842 -0.151 RESID 87 (I): N 122.171 122.171 118.485 3.686 RESID 87 (I): HA 3.997 3.997 4.182 -0.185 RESID 87 (I): C 175.597 175.597 175.295 0.302 RESID 87 (I): CA 61.619 61.619 60.290 1.329 RESID 87 (I): CB 40.484 40.484 38.814 1.670 RESID 87 (I): H 8.786 8.786 7.286 1.500 RESID 88 (K): N 128.639 128.639 124.343 4.296 RESID 88 (K): HA 3.921 3.921 4.311 -0.390 RESID 88 (K): CA 54.887 54.887 55.431 -0.544 RESID 88 (K): CB 31.639 31.639 31.841 -0.202 RESID 88 (K): H 8.957 8.957 8.412 0.545 RESID 89 (P): HA 4.020 4.020 4.266 -0.246 RESID 89 (P): C 176.542 176.542 178.609 -2.067 RESID 89 (P): CA 66.297 66.297 65.464 0.833 RESID 89 (P): CB 31.703 31.703 32.073 -0.370 RESID 90 (E): N 111.202 111.202 119.946 -8.744 RESID 90 (E): HA 4.308 4.308 4.033 0.275 RESID 90 (E): C 176.241 176.241 176.793 -0.552 RESID 90 (E): CA 59.036 59.036 59.642 -0.606 RESID 90 (E): CB 28.508 28.508 29.185 -0.677 RESID 90 (E): H 9.328 9.328 8.754 0.574 RESID 91 (E): N 116.265 116.265 115.099 1.166 RESID 91 (E): HA 4.932 4.932 4.382 0.550 RESID 91 (E): C 175.254 175.254 175.902 -0.648 RESID 91 (E): CA 54.653 54.653 55.664 -1.011 RESID 91 (E): CB 30.856 30.856 28.094 2.762 RESID 91 (E): H 8.101 8.101 8.224 -0.123 RESID 92 (I): N 122.683 122.683 121.981 0.702 RESID 92 (I): HA 4.234 4.234 4.388 -0.154 RESID 92 (I): C 173.710 173.710 174.970 -1.260 RESID 92 (I): CA 60.837 60.837 59.610 1.227 RESID 92 (I): CB 40.171 40.171 36.557 3.614 RESID 92 (I): H 8.042 8.042 7.904 0.138 RESID 93 (M): N 125.264 125.264 127.969 -2.705 RESID 93 (M): HA 5.215 5.215 4.958 0.257 RESID 93 (M): C 173.454 173.454 175.175 -1.721 RESID 93 (M): CA 53.322 53.322 54.911 -1.589 RESID 93 (M): CB 36.570 36.570 33.708 2.862 RESID 93 (M): H 9.187 9.187 8.569 0.618 RESID 94 (V): N 128.639 128.639 125.867 2.772 RESID 94 (V): HA 4.598 4.598 4.715 -0.117 RESID 94 (V): C 174.675 174.675 174.191 0.484 RESID 94 (V): CA 61.306 61.306 61.339 -0.033 RESID 94 (V): CB 33.518 33.518 32.941 0.577 RESID 94 (V): H 9.406 9.406 9.144 0.262 RESID 95 (A): N 132.577 132.577 129.261 3.316 RESID 95 (A): HA 5.735 5.735 5.873 -0.138 RESID 95 (A): C 175.640 175.640 175.608 0.032 RESID 95 (A): CA 50.191 50.191 49.999 0.192 RESID 95 (A): CB 20.210 20.210 21.991 -1.781 RESID 95 (A): H 10.008 10.008 9.241 0.767 RESID 96 (H): N 119.077 119.077 119.276 -0.199 RESID 96 (H): HA 5.347 5.347 4.955 0.392 RESID 96 (H): C 171.543 171.543 173.485 -1.942 RESID 96 (H): CA 53.870 53.870 54.924 -1.054 RESID 96 (H): CB 32.578 32.578 32.449 0.129 RESID 96 (H): H 8.972 8.972 8.391 0.581 RESID 97 (D): N 115.983 115.983 120.224 -4.241 RESID 97 (D): HA 4.695 4.695 4.532 0.163 RESID 97 (D): C 178.064 178.064 175.416 2.648 RESID 97 (D): CA 53.635 53.635 53.680 -0.045 RESID 97 (D): CB 40.249 40.249 40.590 -0.341 RESID 97 (D): H 10.517 10.517 8.515 2.002 RESID 98 (E): N 127.233 127.233 122.674 4.559 RESID 98 (E): HA 5.155 5.155 4.593 0.562 RESID 98 (E): C 174.932 174.932 176.308 -1.376 RESID 98 (E): CA 53.635 53.635 55.268 -1.633 RESID 98 (E): CB 33.439 33.439 33.243 0.196 RESID 98 (E): H 9.194 9.194 7.842 1.352 RESID 99 (L): N 132.858 132.858 121.721 11.137 RESID 99 (L): HA 4.626 4.626 4.493 0.133 RESID 99 (L): C 178.128 178.128 177.446 0.682 RESID 99 (L): CA 57.001 57.001 55.911 1.090 RESID 99 (L): CB 44.555 44.555 41.855 2.700 RESID 99 (L): H 8.692 8.692 8.597 0.095 RESID 100 (D): N 113.733 113.733 119.668 -5.935 RESID 100 (D): HA 4.611 4.611 4.535 0.076 RESID 100 (D): C 175.276 175.276 175.981 -0.705 RESID 100 (D): CA 54.966 54.966 55.606 -0.640 RESID 100 (D): CB 40.876 40.876 41.117 -0.241 RESID 100 (D): H 9.191 9.191 8.366 0.825 RESID 101 (L): N 119.932 119.932 120.934 -1.002 RESID 101 (L): HA 4.801 4.801 4.893 -0.092 RESID 101 (L): C 172.522 172.522 174.461 -1.939 RESID 101 (L): CA 51.365 51.365 51.736 -0.370 RESID 101 (L): CB 45.338 45.338 43.717 1.621 RESID 101 (L): H 7.427 7.427 7.326 0.101 RESID 103 (P): HA 4.481 4.481 4.345 0.136 RESID 103 (P): C 178.429 178.429 176.748 1.681 RESID 103 (P): CA 62.922 62.922 63.288 -0.366 RESID 103 (P): CB 31.422 31.422 31.047 0.375 RESID 104 (G): N 113.733 113.733 113.538 0.195 RESID 104 (G): C 172.144 172.144 172.955 -0.811 RESID 104 (G): CA 45.964 45.964 45.332 0.632 RESID 104 (G): H 9.826 9.826 8.871 0.955 RESID 105 (V): N 116.265 116.265 113.897 2.368 RESID 105 (V): HA 4.704 4.704 5.200 -0.496 RESID 105 (V): C 174.654 174.654 173.598 1.056 RESID 105 (V): CA 60.523 60.523 59.320 1.203 RESID 105 (V): CB 34.927 34.927 35.397 -0.470 RESID 105 (V): H 7.518 7.518 7.398 0.120 RESID 106 (A): N 129.764 129.764 125.570 4.194 RESID 106 (A): HA 5.415 5.415 5.451 -0.036 RESID 106 (A): C 174.954 174.954 175.977 -1.023 RESID 106 (A): CA 51.521 51.521 49.977 1.544 RESID 106 (A): CB 23.733 23.733 22.491 1.242 RESID 106 (A): H 9.484 9.484 8.378 1.106 RESID 107 (K): N 113.733 113.733 118.984 -5.251 RESID 107 (K): HA 4.921 4.921 4.669 0.252 RESID 107 (K): C 176.262 176.262 174.684 1.578 RESID 107 (K): CA 54.574 54.574 55.917 -1.343 RESID 107 (K): CB 39.623 39.623 35.183 4.440 RESID 107 (K): H 8.184 8.184 8.030 0.154 RESID 108 (F): N 122.733 122.733 123.917 -1.184 RESID 108 (F): HA 6.021 6.021 4.974 1.047 RESID 108 (F): C 177.828 177.828 175.808 2.020 RESID 108 (F): CA 56.688 56.688 55.879 0.809 RESID 108 (F): CB 42.128 42.128 41.003 1.125 RESID 108 (F): H 11.610 11.610 8.355 3.255 RESID 109 (K): N 122.733 122.733 119.709 3.024 RESID 109 (K): HA 4.603 4.603 4.557 0.046 RESID 109 (K): C 173.152 173.152 174.164 -1.012 RESID 109 (K): CA 56.218 56.218 55.227 0.991 RESID 109 (K): CB 38.449 38.449 36.067 2.382 RESID 109 (K): H 9.275 9.275 8.206 1.069 RESID 110 (Q): N 126.952 126.952 124.238 2.714 RESID 110 (Q): HA 4.126 4.126 4.735 -0.609 RESID 110 (Q): C 175.040 175.040 175.461 -0.421 RESID 110 (Q): CA 55.891 55.891 55.051 0.840 RESID 110 (Q): CB 29.447 29.447 30.724 -1.277 RESID 110 (Q): H 8.910 8.910 8.532 0.378 RESID 111 (G): N 113.910 113.910 114.651 -0.741 RESID 111 (G): C 171.543 171.543 172.722 -1.179 RESID 111 (G): CA 44.633 44.633 44.755 -0.122 RESID 111 (G): H 7.170 7.170 8.637 -1.467 RESID 112 (G): N 102.365 102.365 108.690 -6.325 RESID 112 (G): C 174.954 174.954 172.747 2.207 RESID 112 (G): CA 43.381 43.381 45.271 -1.890 RESID 112 (G): H 7.634 7.634 8.126 -0.492 RESID 113 (G): N 104.247 104.247 108.161 -3.914 RESID 113 (G): C 174.737 174.737 173.630 1.107 RESID 113 (G): CA 44.405 44.405 45.138 -0.733 RESID 113 (G): H 8.109 8.109 8.282 -0.173 RESID 114 (H): N 114.133 114.133 118.777 -4.644 RESID 114 (H): HA 4.521 4.521 4.799 -0.278 RESID 114 (H): CA 55.197 55.197 55.253 -0.056 RESID 114 (H): CB 31.659 31.659 31.937 -0.278 RESID 114 (H): H 7.472 7.472 8.320 -0.848 RESID 115 (G): N 111.756 111.756 109.944 1.812 RESID 115 (G): C 175.298 175.298 175.091 0.207 RESID 115 (G): CA 46.908 46.908 44.493 2.415 RESID 115 (G): H 8.472 8.472 8.582 -0.110 RESID 116 (G): N 112.890 112.890 107.221 5.669 RESID 116 (G): C 174.010 174.010 173.282 0.728 RESID 116 (G): CA 44.718 44.718 45.175 -0.457 RESID 116 (G): H 11.124 11.124 8.445 2.679 RESID 117 (H): N 124.702 124.702 121.237 3.465 RESID 117 (H): HA 4.534 4.534 4.845 -0.311 RESID 117 (H): C 177.485 177.485 175.111 2.374 RESID 117 (H): CA 57.152 57.152 55.530 1.622 RESID 117 (H): CB 32.422 32.422 33.413 -0.992 RESID 117 (H): H 8.275 8.275 7.857 0.418 RESID 118 (N): HA 4.353 4.353 4.195 0.158 RESID 118 (N): C 178.751 178.751 176.898 1.853 RESID 118 (N): CA 56.610 56.610 57.767 -1.157 RESID 118 (N): CB 38.214 38.214 38.069 0.145 RESID 119 (G): N 112.608 112.608 107.318 5.290 RESID 119 (G): C 177.163 177.163 175.746 1.417 RESID 119 (G): CA 47.373 47.373 47.102 0.271 RESID 119 (G): H 9.608 9.608 8.523 1.085 RESID 120 (L): N 125.827 125.827 120.712 5.115 RESID 120 (L): HA 3.973 3.973 4.466 -0.493 RESID 120 (L): C 178.729 178.729 179.757 -1.028 RESID 120 (L): CA 57.940 57.940 56.145 1.795 RESID 120 (L): CB 42.833 42.833 41.040 1.793 RESID 120 (L): H 8.199 8.199 7.733 0.466 RESID 121 (K): N 119.921 119.921 121.045 -1.124 RESID 121 (K): HA 3.681 3.681 4.289 -0.608 RESID 121 (K): C 178.708 178.708 179.296 -0.588 RESID 121 (K): CA 60.837 60.837 58.279 2.558 RESID 121 (K): CB 33.204 33.204 31.750 1.454 RESID 121 (K): H 8.760 8.760 8.701 0.059 RESID 122 (D): N 117.389 117.389 120.105 -2.716 RESID 122 (D): HA 4.550 4.550 4.421 0.129 RESID 122 (D): C 178.107 178.107 177.737 0.370 RESID 122 (D): CA 58.175 58.175 57.743 0.432 RESID 122 (D): CB 43.694 43.694 40.970 2.724 RESID 122 (D): H 7.245 7.245 8.674 -1.429 RESID 123 (T): N 116.546 116.546 115.809 0.737 RESID 123 (T): HA 3.830 3.830 3.985 -0.155 RESID 123 (T): C 174.696 174.696 176.980 -2.284 RESID 123 (T): CA 69.447 69.447 66.439 3.008 RESID 123 (T): CB 67.803 67.803 68.501 -0.698 RESID 123 (T): H 7.639 7.639 7.583 0.056 RESID 124 (I): N 118.736 118.736 121.207 -2.471 RESID 124 (I): HA 4.393 4.393 3.962 0.431 RESID 124 (I): C 179.051 179.051 178.358 0.693 RESID 124 (I): CA 65.453 65.453 62.501 2.953 RESID 124 (I): CB 39.578 39.578 36.697 2.881 RESID 124 (I): H 8.078 8.078 7.391 0.687 RESID 125 (S): N 110.921 110.921 115.916 -4.995 RESID 125 (S): HA 4.177 4.177 4.121 0.056 RESID 125 (S): C 178.729 178.729 176.452 2.277 RESID 125 (S): CA 61.619 61.619 61.548 0.071 RESID 125 (S): CB 63.263 63.263 62.946 0.317 RESID 125 (S): H 7.397 7.397 8.332 -0.935 RESID 126 (K): N 119.572 119.572 120.140 -0.568 RESID 126 (K): HA 4.247 4.247 4.118 0.129 RESID 126 (K): C 178.407 178.407 177.477 0.930 RESID 126 (K): CA 58.019 58.019 58.192 -0.173 RESID 126 (K): CB 31.874 31.874 32.386 -0.512 RESID 126 (K): H 8.457 8.457 8.162 0.295 RESID 127 (L): N 119.633 119.633 117.130 2.503 RESID 127 (L): HA 4.565 4.565 4.484 0.081 RESID 127 (L): C 176.542 176.542 177.761 -1.219 RESID 127 (L): CA 54.291 54.291 54.329 -0.038 RESID 127 (L): CB 40.451 40.451 42.731 -2.280 RESID 127 (L): H 7.753 7.753 7.486 0.267 RESID 128 (G): N 107.827 107.827 109.232 -1.405 RESID 128 (G): C 179.094 179.094 174.636 4.458 RESID 128 (G): CA 46.903 46.903 46.293 0.610 RESID 128 (G): H 7.773 7.773 8.303 -0.530 RESID 129 (N): N 115.879 115.879 123.462 -7.583 RESID 129 (N): HA 4.352 4.352 4.799 -0.447 RESID 129 (N): C 175.028 175.028 174.452 0.576 RESID 129 (N): CA 54.261 54.261 52.283 1.978 RESID 129 (N): CB 37.040 37.040 39.287 -2.247 RESID 129 (N): H 8.246 8.246 8.346 -0.100 RESID 131 (K): HA 4.694 4.694 3.993 0.701 RESID 131 (K): C 178.450 178.450 176.678 1.772 RESID 131 (K): CA 56.554 56.554 56.208 0.346 RESID 131 (K): CB 33.204 33.204 32.407 0.796 RESID 132 (E): N 119.297 119.297 122.098 -2.801 RESID 132 (E): HA 3.873 3.873 4.165 -0.292 RESID 132 (E): C 175.318 175.318 174.456 0.862 RESID 132 (E): CA 56.923 56.923 56.200 0.723 RESID 132 (E): CB 27.803 27.803 28.332 -0.529 RESID 132 (E): H 8.699 8.699 8.545 0.154 RESID 133 (F): N 114.296 114.296 114.525 -0.229 RESID 133 (F): HA 5.067 5.067 4.982 0.085 RESID 133 (F): C 177.785 177.785 174.126 3.659 RESID 133 (F): CA 55.201 55.201 54.617 0.584 RESID 133 (F): CB 40.249 40.249 40.870 -0.621 RESID 133 (F): H 6.669 6.669 7.621 -0.952 RESID 134 (Y): N 121.046 121.046 119.218 1.828 RESID 134 (Y): HA 4.973 4.973 5.283 -0.310 RESID 134 (Y): C 176.219 176.219 176.339 -0.120 RESID 134 (Y): CA 59.506 59.506 57.532 1.974 RESID 134 (Y): CB 41.658 41.658 39.152 2.506 RESID 134 (Y): H 9.230 9.230 8.025 1.205 RESID 135 (R): N 119.639 119.639 120.890 -1.251 RESID 135 (R): HA 5.908 5.908 5.525 0.383 RESID 135 (R): C 174.353 174.353 174.861 -0.508 RESID 135 (R): CA 54.758 54.758 54.491 0.267 RESID 135 (R): CB 32.187 32.187 33.210 -1.023 RESID 135 (R): H 9.896 9.896 8.366 1.530 RESID 136 (L): N 126.108 126.108 118.811 7.297 RESID 136 (L): HA 4.858 4.858 5.159 -0.301 RESID 136 (L): C 173.131 173.131 175.630 -2.499 RESID 136 (L): CA 54.731 54.731 53.441 1.290 RESID 136 (L): CB 42.989 42.989 45.334 -2.345 RESID 136 (L): H 8.601 8.601 9.083 -0.482 RESID 137 (R): N 124.421 124.421 121.153 3.268 RESID 137 (R): HA 3.540 3.540 5.219 -1.679 RESID 137 (R): C 174.010 174.010 174.476 -0.466 RESID 137 (R): CA 54.484 54.484 53.415 1.069 RESID 137 (R): CB 32.265 32.265 33.255 -0.990 RESID 137 (R): H 9.230 9.230 8.274 0.956 RESID 138 (L): N 125.827 125.827 122.895 2.932 RESID 138 (L): HA 4.449 4.449 4.893 -0.444 RESID 138 (L): C 175.940 175.940 177.021 -1.081 RESID 138 (L): CA 53.870 53.870 53.342 0.528 RESID 138 (L): CB 41.580 41.580 43.180 -1.600 RESID 138 (L): H 8.640 8.640 8.328 0.312 RESID 139 (G): N 113.171 113.171 111.737 1.434 RESID 139 (G): C 174.353 174.353 174.135 0.218 RESID 139 (G): CA 48.782 48.782 45.963 2.819 RESID 139 (G): H 8.578 8.578 9.124 -0.546 RESID 140 (I): N 112.046 112.046 119.938 -7.892 RESID 140 (I): HA 4.761 4.761 4.513 0.248 RESID 140 (I): C 178.707 178.707 174.094 4.613 RESID 140 (I): CA 60.837 60.837 59.208 1.629 RESID 140 (I): CB 42.050 42.050 38.303 3.747 RESID 140 (I): H 8.125 8.125 7.666 0.459 RESID 141 (G): N 116.265 116.265 108.658 7.607 RESID 141 (G): C 167.232 167.232 171.928 -4.696 RESID 141 (G): CA 45.416 45.416 43.447 1.969 RESID 141 (G): H 9.411 9.411 8.007 1.404 RESID 142 (H): N 113.452 113.452 116.216 -2.764 RESID 142 (H): HA 4.365 4.365 4.910 -0.545 RESID 142 (H): C 175.640 175.640 172.608 3.032 RESID 142 (H): CA 53.087 53.087 51.729 1.358 RESID 142 (H): CB 34.613 34.613 30.391 4.222 RESID 142 (H): H 7.578 7.578 7.787 -0.209 RESID 143 (P): HA 4.623 4.623 4.354 0.269 RESID 143 (P): C 176.842 176.842 176.793 0.049 RESID 143 (P): CA 62.922 62.922 63.227 -0.305 RESID 143 (P): CB 32.828 32.828 32.279 0.549 RESID 144 (G): N 106.468 106.468 110.381 -3.913 RESID 144 (G): C 173.411 173.411 173.264 0.147 RESID 144 (G): CA 45.221 45.221 45.488 -0.267 RESID 144 (G): H 8.133 8.133 8.049 0.084 RESID 145 (H): N 117.271 117.271 122.462 -5.191 RESID 145 (H): HA 4.534 4.534 4.767 -0.233 RESID 145 (H): C 176.636 176.636 176.744 -0.108 RESID 145 (H): CA 57.079 57.079 55.481 1.598 RESID 145 (H): CB 34.144 34.144 30.648 3.496 RESID 145 (H): H 7.067 7.067 8.660 -1.593 RESID 146 (K): HA 4.242 4.242 4.294 -0.052 RESID 146 (K): C 178.429 178.429 177.339 1.090 RESID 146 (K): CA 59.547 59.547 58.637 0.910 RESID 146 (K): CB 32.266 32.266 32.453 -0.188 RESID 147 (D): N 122.171 122.171 117.941 4.230 RESID 147 (D): HA 4.637 4.637 4.483 0.154 RESID 147 (D): C 177.442 177.442 177.136 0.306 RESID 147 (D): CA 56.140 56.140 55.535 0.605 RESID 147 (D): CB 40.093 40.093 40.205 -0.112 RESID 147 (D): H 10.805 10.805 8.364 2.441 RESID 148 (K): N 116.546 116.546 119.971 -3.425 RESID 148 (K): HA 4.514 4.514 4.449 0.065 RESID 148 (K): C 177.163 177.163 177.229 -0.066 RESID 148 (K): CA 55.827 55.827 54.598 1.229 RESID 148 (K): CB 34.613 34.613 31.226 3.387 RESID 148 (K): H 7.775 7.775 8.045 -0.270 RESID 149 (V): N 121.046 121.046 121.778 -0.732 RESID 149 (V): HA 3.245 3.245 3.494 -0.249 RESID 149 (V): C 176.241 176.241 176.139 0.102 RESID 149 (V): CA 68.195 68.195 65.156 3.039 RESID 149 (V): CB 32.109 32.109 31.808 0.301 RESID 149 (V): H 7.366 7.366 7.438 -0.072 RESID 150 (A): N 121.889 121.889 121.249 0.640 RESID 150 (A): HA 4.049 4.049 3.929 0.120 RESID 150 (A): C 180.016 180.016 179.546 0.470 RESID 150 (A): CA 55.827 55.827 55.192 0.635 RESID 150 (A): CB 17.627 17.627 17.840 -0.213 RESID 150 (A): H 8.675 8.675 8.238 0.437 RESID 151 (G): N 102.202 102.202 104.590 -2.388 RESID 151 (G): C 175.919 175.919 176.019 -0.100 RESID 151 (G): CA 45.964 45.964 46.662 -0.698 RESID 151 (G): H 8.366 8.366 7.972 0.394 RESID 152 (Y): N 123.296 123.296 119.456 3.840 RESID 152 (Y): HA 4.231 4.231 4.328 -0.097 RESID 152 (Y): C 179.694 179.694 176.867 2.827 RESID 152 (Y): CA 61.385 61.385 57.880 3.505 RESID 152 (Y): CB 40.484 40.484 38.146 2.338 RESID 152 (Y): H 7.942 7.942 7.097 0.845 RESID 153 (V): N 112.890 112.890 117.666 -4.776 RESID 153 (V): HA 4.028 4.028 3.963 0.065 RESID 153 (V): C 175.620 175.620 176.002 -0.382 RESID 153 (V): CA 65.142 65.142 64.234 0.908 RESID 153 (V): CB 31.091 31.091 32.944 -1.853 RESID 153 (V): H 8.618 8.618 8.115 0.503 RESID 154 (L): N 117.108 117.108 110.609 6.499 RESID 154 (L): HA 4.717 4.717 4.800 -0.083 RESID 154 (L): C 175.297 175.297 176.286 -0.989 RESID 154 (L): CA 53.948 53.948 53.460 0.488 RESID 154 (L): CB 40.641 40.641 42.124 -1.483 RESID 154 (L): H 6.897 6.897 7.862 -0.965 RESID 155 (G): N 107.827 107.827 109.072 -1.245 RESID 155 (G): C 171.844 171.844 173.987 -2.143 RESID 155 (G): CA 43.615 43.615 44.815 -1.200 RESID 155 (G): H 7.351 7.351 7.498 -0.147 RESID 156 (K): N 118.233 118.233 122.347 -4.114 RESID 156 (K): HA 4.656 4.656 4.436 0.220 RESID 156 (K): C 176.541 176.541 176.805 -0.264 RESID 156 (K): CA 54.887 54.887 56.219 -1.332 RESID 156 (K): CB 33.518 33.518 32.763 0.755 RESID 156 (K): H 8.154 8.154 8.315 -0.161 RESID 157 (A): N 130.608 130.608 129.443 1.165 RESID 157 (A): HA 4.394 4.394 4.674 -0.280 RESID 157 (A): C 175.876 175.876 175.174 0.702 RESID 157 (A): CA 50.895 50.895 49.654 1.241 RESID 157 (A): CB 17.784 17.784 18.860 -1.076 RESID 157 (A): H 9.777 9.777 8.514 1.263 RESID 158 (P): HA 4.516 4.516 4.486 0.030 RESID 158 (P): C 176.532 176.532 177.054 -0.522 RESID 158 (P): CA 62.167 62.167 62.328 -0.161 RESID 158 (P): CB 32.343 32.343 32.328 0.015 RESID 159 (A): N 123.733 123.733 124.873 -1.140 RESID 159 (A): HA 4.044 4.044 4.006 0.038 RESID 159 (A): C 179.706 179.706 179.653 0.053 RESID 159 (A): CA 56.766 56.766 55.415 1.351 RESID 159 (A): CB 18.879 18.879 18.556 0.323 RESID 159 (A): H 8.575 8.575 8.598 -0.023 RESID 160 (K): N 116.796 116.796 117.558 -0.762 RESID 160 (K): HA 4.157 4.157 4.375 -0.218 RESID 160 (K): C 179.115 179.115 178.958 0.157 RESID 160 (K): CA 58.958 58.958 59.305 -0.347 RESID 160 (K): CB 31.561 31.561 32.085 -0.524 RESID 160 (K): H 8.883 8.883 8.434 0.449 RESID 161 (E): N 118.514 118.514 118.883 -0.369 RESID 161 (E): HA 4.114 4.114 4.163 -0.049 RESID 161 (E): C 178.707 178.707 178.411 0.296 RESID 161 (E): CA 59.349 59.349 58.305 1.044 RESID 161 (E): CB 31.247 31.247 29.529 1.718 RESID 161 (E): H 6.988 6.988 7.640 -0.652 RESID 162 (Q): N 120.202 120.202 118.611 1.591 RESID 162 (Q): HA 3.700 3.700 3.999 -0.299 RESID 162 (Q): C 177.184 177.184 178.344 -1.160 RESID 162 (Q): CA 58.019 58.019 58.132 -0.113 RESID 162 (Q): CB 28.273 28.273 28.183 0.090 RESID 162 (Q): H 8.988 8.988 8.079 0.909 RESID 163 (E): N 117.952 117.952 120.362 -2.410 RESID 163 (E): HA 4.140 4.140 4.051 0.089 RESID 163 (E): C 180.273 180.273 178.809 1.464 RESID 163 (E): CA 59.897 59.897 59.609 0.288 RESID 163 (E): CB 29.760 29.760 29.288 0.472 RESID 163 (E): H 8.063 8.063 7.922 0.141 RESID 164 (C): N 118.796 118.796 116.497 2.299 RESID 164 (C): HA 4.140 4.140 4.260 -0.120 RESID 164 (C): C 176.562 176.562 176.573 -0.011 RESID 164 (C): CA 63.420 63.420 62.668 0.752 RESID 164 (C): CB 26.316 26.316 26.919 -0.603 RESID 164 (C): H 7.306 7.306 7.433 -0.127 RESID 165 (L): N 121.327 121.327 123.545 -2.218 RESID 165 (L): HA 4.297 4.297 3.945 0.352 RESID 165 (L): C 179.029 179.029 178.124 0.905 RESID 165 (L): CA 58.410 58.410 58.165 0.245 RESID 165 (L): CB 42.285 42.285 41.091 1.194 RESID 165 (L): H 8.357 8.357 7.387 0.970 RESID 166 (D): N 119.358 119.358 118.635 0.723 RESID 166 (D): HA 4.231 4.231 3.972 0.259 RESID 166 (D): C 179.029 179.029 178.139 0.890 RESID 166 (D): CA 57.392 57.392 57.395 -0.003 RESID 166 (D): CB 39.701 39.701 40.898 -1.197 RESID 166 (D): H 9.169 9.169 7.907 1.262 RESID 167 (A): N 122.171 122.171 121.694 0.477 RESID 167 (A): HA 4.322 4.322 4.112 0.210 RESID 167 (A): C 180.616 180.616 179.377 1.239 RESID 167 (A): CA 54.966 54.966 55.149 -0.183 RESID 167 (A): CB 18.488 18.488 18.301 0.187 RESID 167 (A): H 7.745 7.745 7.692 0.053 RESID 168 (A): N 122.452 122.452 120.449 2.003 RESID 168 (A): HA 4.064 4.064 4.540 -0.476 RESID 168 (A): C 180.917 180.917 179.474 1.443 RESID 168 (A): CA 55.435 55.435 54.520 0.916 RESID 168 (A): CB 17.705 17.705 18.375 -0.670 RESID 168 (A): H 8.164 8.164 7.966 0.198 RESID 169 (V): N 124.702 124.702 119.580 5.122 RESID 169 (V): HA 3.442 3.442 3.700 -0.258 RESID 169 (V): C 177.442 177.442 177.481 -0.039 RESID 169 (V): CA 67.725 67.725 67.030 0.695 RESID 169 (V): CB 31.639 31.639 31.651 -0.012 RESID 169 (V): H 9.052 9.052 7.461 1.591 RESID 170 (D): N 119.358 119.358 120.422 -1.064 RESID 170 (D): HA 4.235 4.235 4.315 -0.080 RESID 170 (D): C 178.750 178.750 178.290 0.460 RESID 170 (D): CA 57.862 57.862 58.047 -0.185 RESID 170 (D): CB 40.719 40.719 41.078 -0.359 RESID 170 (D): H 8.139 8.139 8.032 0.107 RESID 171 (E): N 119.639 119.639 118.296 1.343 RESID 171 (E): HA 4.142 4.142 3.780 0.362 RESID 171 (E): C 179.050 179.050 178.887 0.163 RESID 171 (E): CA 58.175 58.175 59.005 -0.830 RESID 171 (E): CB 28.116 28.116 28.561 -0.445 RESID 171 (E): H 7.821 7.821 7.979 -0.158 RESID 172 (S): N 119.251 119.251 116.461 2.790 RESID 172 (S): HA 3.818 3.818 4.284 -0.466 RESID 172 (S): C 175.919 175.919 176.857 -0.938 RESID 172 (S): CA 64.594 64.594 62.225 2.369 RESID 172 (S): CB 62.794 62.794 63.134 -0.340 RESID 172 (S): H 8.457 8.457 7.604 0.853 RESID 173 (V): N 121.889 121.889 118.515 3.374 RESID 173 (V): HA 3.462 3.462 3.835 -0.373 RESID 173 (V): C 178.407 178.407 177.053 1.354 RESID 173 (V): CA 67.803 67.803 65.282 2.521 RESID 173 (V): CB 31.404 31.404 30.964 0.440 RESID 173 (V): H 8.316 8.316 7.718 0.598 RESID 174 (R): N 118.796 118.796 121.507 -2.711 RESID 174 (R): HA 4.132 4.132 4.168 -0.036 RESID 174 (R): C 180.938 180.938 178.376 2.562 RESID 174 (R): CA 59.506 59.506 57.876 1.630 RESID 174 (R): CB 30.073 30.073 29.028 1.045 RESID 174 (R): H 7.669 7.669 7.979 -0.310 RESID 175 (C): N 117.070 117.070 117.950 -0.880 RESID 175 (C): HA 4.327 4.327 4.219 0.108 RESID 175 (C): C 176.541 176.541 176.868 -0.327 RESID 175 (C): CA 64.437 64.437 60.800 3.637 RESID 175 (C): CB 27.255 27.255 26.159 1.096 RESID 175 (C): H 8.649 8.649 8.405 0.244 RESID 176 (L): N 125.264 125.264 122.267 2.997 RESID 176 (L): HA 4.080 4.080 4.068 0.012 RESID 176 (L): C 178.450 178.450 179.328 -0.878 RESID 176 (L): CA 57.862 57.862 57.829 0.033 RESID 176 (L): CB 41.893 41.893 41.163 0.730 RESID 176 (L): H 8.699 8.699 7.844 0.855 RESID 177 (E): N 118.260 118.260 120.376 -2.116 RESID 177 (E): HA 3.761 3.761 4.025 -0.264 RESID 177 (E): C 179.029 179.029 179.166 -0.137 RESID 177 (E): CA 60.523 60.523 59.580 0.943 RESID 177 (E): CB 29.212 29.212 29.816 -0.604 RESID 177 (E): H 7.533 7.533 7.446 0.087 RESID 178 (I): N 118.788 118.788 120.082 -1.294 RESID 178 (I): HA 3.677 3.677 3.728 -0.051 RESID 178 (I): C 177.785 177.785 178.213 -0.428 RESID 178 (I): CA 65.142 65.142 64.011 1.131 RESID 178 (I): CB 38.527 38.527 36.805 1.722 RESID 178 (I): H 7.384 7.384 8.339 -0.955 RESID 179 (L): N 123.577 123.577 121.635 1.942 RESID 179 (L): HA 3.700 3.700 4.127 -0.427 RESID 179 (L): C 178.129 178.129 179.647 -1.518 RESID 179 (L): CA 58.645 58.645 58.096 0.549 RESID 179 (L): CB 41.893 41.893 42.171 -0.278 RESID 179 (L): H 8.503 8.503 8.320 0.183 RESID 180 (M): N 113.171 113.171 112.768 0.403 RESID 180 (M): HA 4.186 4.186 4.411 -0.225 RESID 180 (M): C 176.498 176.498 177.055 -0.557 RESID 180 (M): CA 55.905 55.905 57.635 -1.730 RESID 180 (M): CB 31.013 31.013 33.188 -2.175 RESID 180 (M): H 7.139 7.139 7.652 -0.513 RESID 181 (K): N 117.952 117.952 116.745 1.207 RESID 181 (K): HA 4.273 4.273 4.333 -0.060 RESID 181 (K): C 176.542 176.542 177.291 -0.749 RESID 181 (K): CA 58.723 58.723 57.667 1.056 RESID 181 (K): CB 34.927 34.927 33.354 1.573 RESID 181 (K): H 7.665 7.665 7.617 0.048 RESID 182 (D): N 116.827 116.827 117.677 -0.850 RESID 182 (D): HA 4.920 4.920 4.911 0.009 RESID 182 (D): C 177.485 177.485 174.494 2.991 RESID 182 (D): CA 54.887 54.887 53.620 1.267 RESID 182 (D): CB 44.790 44.790 43.702 1.088 RESID 182 (D): H 9.191 9.191 8.407 0.784 RESID 183 (G): N 110.358 110.358 106.400 3.958 RESID 183 (G): C 173.410 173.410 175.073 -1.663 RESID 183 (G): CA 44.641 44.641 44.606 0.035 RESID 183 (G): H 7.745 7.745 7.547 0.198 RESID 184 (L): N 118.796 118.796 117.276 1.520 RESID 184 (L): HA 3.700 3.700 4.437 -0.737 RESID 184 (L): C 177.506 177.506 177.861 -0.355 RESID 184 (L): CA 58.410 58.410 56.584 1.826 RESID 184 (L): CB 42.206 42.206 41.330 0.876 RESID 184 (L): H 8.381 8.381 8.762 -0.381 RESID 185 (T): N 115.421 115.421 112.418 3.003 RESID 185 (T): HA 3.819 3.819 3.956 -0.137 RESID 185 (T): C 176.520 176.520 176.397 0.123 RESID 185 (T): CA 67.021 67.021 65.368 1.653 RESID 185 (T): CB 68.351 68.351 68.198 0.153 RESID 185 (T): H 8.336 8.336 8.193 0.143 RESID 186 (K): N 120.202 120.202 121.861 -1.659 RESID 186 (K): HA 3.958 3.958 4.063 -0.105 RESID 186 (K): C 179.329 179.329 178.126 1.203 RESID 186 (K): CA 59.547 59.547 59.054 0.492 RESID 186 (K): CB 32.343 32.343 31.460 0.883 RESID 186 (K): H 8.237 8.237 7.778 0.459 RESID 187 (A): N 121.889 121.889 121.547 0.342 RESID 187 (A): HA 3.913 3.913 3.929 -0.016 RESID 187 (A): C 178.772 178.772 179.780 -1.008 RESID 187 (A): CA 55.905 55.905 54.786 1.119 RESID 187 (A): CB 19.584 19.584 17.552 2.032 RESID 187 (A): H 7.566 7.566 7.841 -0.275 RESID 188 (Q): N 117.952 117.952 117.812 0.140 RESID 188 (Q): HA 3.809 3.809 3.803 0.006 RESID 188 (Q): C 176.863 176.863 178.787 -1.924 RESID 188 (Q): CA 59.036 59.036 58.767 0.269 RESID 188 (Q): CB 29.056 29.056 28.291 0.765 RESID 188 (Q): H 9.125 9.125 7.501 1.624 RESID 189 (N): N 117.100 117.100 117.790 -0.690 RESID 189 (N): HA 4.426 4.426 4.552 -0.126 RESID 189 (N): C 177.463 177.463 177.264 0.199 RESID 189 (N): CA 55.670 55.670 55.536 0.134 RESID 189 (N): CB 37.979 37.979 38.512 -0.533 RESID 189 (N): H 8.275 8.275 7.601 0.674 RESID 190 (R): N 117.389 117.389 118.668 -1.279 RESID 190 (R): HA 4.495 4.495 4.238 0.257 RESID 190 (R): C 178.428 178.428 177.912 0.516 RESID 190 (R): CA 59.036 59.036 57.243 1.793 RESID 190 (R): CB 29.760 29.760 30.113 -0.353 RESID 190 (R): H 7.230 7.230 8.323 -1.093 RESID 191 (L): N 122.155 122.155 116.703 5.452 RESID 191 (L): HA 4.140 4.140 4.381 -0.241 RESID 191 (L): C 179.373 179.373 178.933 0.440 RESID 191 (L): CA 58.645 58.645 56.523 2.122 RESID 191 (L): CB 41.502 41.502 41.572 -0.070 RESID 191 (L): H 8.624 8.624 7.929 0.695 RESID 192 (H): N 113.452 113.452 117.270 -3.818 RESID 192 (H): HA 5.091 5.091 4.698 0.393 RESID 192 (H): C 177.163 177.163 175.986 1.177 RESID 192 (H): CA 57.001 57.001 57.611 -0.610 RESID 192 (H): CB 28.351 28.351 29.984 -1.633 RESID 192 (H): H 9.017 9.017 7.565 1.452 RESID 193 (T): N 110.077 110.077 112.955 -2.878 RESID 193 (T): HA 4.499 4.499 4.188 0.311 RESID 193 (T): C 174.053 174.053 173.821 0.232 RESID 193 (T): CA 62.011 62.011 62.821 -0.810 RESID 193 (T): CB 69.995 69.995 69.494 0.501 RESID 193 (T): H 7.632 7.632 7.751 -0.119 RESID 194 (F): N 124.702 124.702 124.233 0.469 RESID 194 (F): HA 4.449 4.449 4.544 -0.095 RESID 194 (F): C 175.640 175.640 173.349 2.291 RESID 194 (F): CA 59.271 59.271 57.278 1.993 RESID 194 (F): CB 39.858 39.858 40.306 -0.448 RESID 194 (F): H 7.722 7.722 7.635 0.087 RESID 195 (K): N 128.639 128.639 126.069 2.570 RESID 195 (K): HA 4.195 4.195 5.421 -1.226 RESID 195 (K): C 174.032 174.032 174.723 -0.691 RESID 195 (K): CA 56.453 56.453 53.768 2.685 RESID 195 (K): CB 34.927 34.927 34.953 -0.026 RESID 195 (K): H 7.615 7.615 7.893 -0.278 RESID 196 (A): N 129.483 129.483 127.660 1.823 RESID 196 (A): HA 4.279 4.279 4.317 -0.038 RESID 196 (A): C 175.619 175.619 176.018 -0.399 RESID 196 (A): CA 52.148 52.148 52.151 -0.003 RESID 196 (A): CB 20.602 20.602 18.099 2.503 RESID 196 (A): H 8.324 8.324 8.837 -0.513 N HA C CA CB H RESID 3 (S): -0.416 -0.136 -0.647 -1.618 0.327 -0.194 RESID 4 (Q): 2.822 -0.256 0.605 0.367 -0.321 0.449 RESID 5 (P): ----- -0.037 -0.038 1.584 0.520 ----- RESID 6 (I): -9.812 0.220 -1.217 -2.475 0.989 -0.640 RESID 7 (K): -5.993 0.373 -0.270 -1.629 3.218 1.435 RESID 8 (L): 7.583 0.265 -2.399 -0.977 0.018 0.155 RESID 9 (L): 6.952 0.038 -1.132 0.785 2.014 -0.207 RESID 10 (V): 4.002 0.222 -1.254 -1.982 1.620 0.013 RESID 11 (G): 1.027 ----- -1.663 1.652 ----- -0.300 RESID 12 (L): -5.623 -0.427 1.465 1.710 -1.668 -0.965 RESID 13 (A): -3.930 0.184 1.797 2.341 3.877 0.540 RESID 14 (N): -1.234 -0.327 -0.754 0.045 1.874 0.823 RESID 17 (P): ----- 0.165 0.944 0.099 -0.390 ----- RESID 18 (E): 3.427 -0.069 0.307 0.724 -0.143 0.959 RESID 19 (Y): -2.269 -1.363 0.095 -0.043 0.889 -0.316 RESID 20 (A): 0.748 0.222 0.613 1.339 0.996 -0.368 RESID 21 (K): 1.221 0.530 0.097 -2.629 0.101 0.824 RESID 22 (T): -4.748 0.127 0.140 -1.297 1.806 0.181 RESID 23 (R): -2.948 0.478 -1.420 2.231 1.531 -0.508 RESID 24 (H): -0.464 -0.741 -1.570 -0.840 1.028 -0.256 RESID 25 (N): -3.842 0.244 -1.540 -3.368 -0.437 -0.539 RESID 26 (A): -2.544 0.826 -0.421 -0.698 0.429 -0.510 RESID 27 (G): -5.146 ----- 0.767 0.380 ----- 1.072 RESID 28 (A): -0.400 -0.061 1.009 1.463 -0.387 -0.924 RESID 29 (W): -2.734 0.353 1.721 -3.205 -1.174 -0.219 RESID 30 (V): 0.590 -0.319 -1.107 0.473 1.239 -0.472 RESID 31 (V): -2.657 -0.334 -0.835 -0.016 0.105 -0.353 RESID 32 (E): -0.542 -0.117 1.493 1.242 0.587 0.941 RESID 33 (E): -0.702 0.495 -1.101 -0.470 -0.155 0.481 RESID 34 (L): 1.824 -0.039 -0.476 0.835 1.600 0.788 RESID 35 (A): -2.990 -0.212 -0.625 0.860 -1.314 1.079 RESID 36 (R): 1.562 -0.055 3.269 1.051 0.287 0.588 RESID 37 (I): 1.155 -0.173 -0.037 0.932 0.248 0.830 RESID 38 (H): 1.105 -0.210 -1.301 1.435 -1.221 -0.043 RESID 39 (N): -0.447 -0.079 0.485 0.418 0.343 -0.076 RESID 40 (V): 1.420 0.154 -0.457 -0.794 1.492 1.066 RESID 41 (T): 1.552 -0.046 0.191 -0.404 0.475 0.232 RESID 42 (L): 0.084 0.090 -0.783 -0.463 0.680 0.104 RESID 43 (K): -2.884 -0.009 0.127 -0.392 1.455 -0.281 RESID 44 (N): -1.153 -0.264 -0.472 1.531 0.348 0.068 RESID 45 (E): 4.907 -0.376 -1.428 0.356 1.288 -0.229 RESID 46 (P): ----- -0.132 -1.371 1.148 0.418 ----- RESID 47 (K): -1.400 -0.621 -2.784 -0.335 -1.242 0.268 RESID 48 (F): -0.535 0.147 -3.148 -2.349 -0.145 0.352 RESID 49 (F): -9.622 -0.349 1.622 -0.495 -1.071 -1.577 RESID 50 (G): 30.301 ----- -1.064 2.198 ----- -1.054 RESID 51 (L): -3.739 -0.058 1.165 -1.097 1.003 -0.114 RESID 52 (T): -6.206 -0.286 -0.436 -0.366 0.570 -0.037 RESID 53 (G): -3.723 ----- -0.227 -0.073 ----- -0.846 RESID 54 (R): -2.469 0.504 -1.718 -0.141 2.175 -0.019 RESID 55 (L): -2.976 -0.030 -1.456 1.077 2.067 -0.047 RESID 56 (L): -5.911 0.144 0.065 -0.637 0.773 -0.124 RESID 57 (I): 4.669 -0.364 0.439 0.987 -1.116 0.127 RESID 58 (N): 5.605 0.048 -0.096 -0.895 -0.003 0.492 RESID 59 (S): -9.169 -0.741 0.086 2.016 -3.064 0.346 RESID 60 (Q): -0.558 -0.144 0.901 -0.080 -1.367 -0.208 RESID 61 (E): -1.412 0.287 -0.144 0.265 1.482 -0.030 RESID 62 (L): 3.650 -0.195 -0.384 0.272 1.081 0.104 RESID 63 (R): -0.155 -0.318 0.285 0.646 -0.739 -0.499 RESID 64 (V): -9.425 0.500 0.756 -1.291 -0.953 -0.629 RESID 65 (L): -7.148 -0.095 0.036 0.355 1.494 -0.729 RESID 66 (I): 2.509 -0.013 0.537 1.169 -0.661 0.554 RESID 67 (P): ----- -0.593 0.361 1.010 0.587 ----- RESID 68 (T): 2.769 0.170 -1.598 -3.985 -1.709 1.555 RESID 69 (T): -8.853 -0.201 2.815 0.485 2.549 -0.749 RESID 70 (F): -12.511 -0.333 3.001 3.721 -0.245 -0.325 RESID 71 (M): 1.914 -0.242 2.528 1.005 -1.784 0.936 RESID 72 (N): -1.070 -0.429 -4.380 -0.609 -2.208 0.795 RESID 73 (L): -1.308 0.629 -0.820 -2.053 2.163 -0.460 RESID 74 (S): -3.083 0.039 -0.903 1.256 3.433 -0.453 RESID 75 (G): 0.804 ----- -0.205 1.811 ----- 1.668 RESID 76 (K): -1.659 0.000 0.692 -0.052 0.898 0.061 RESID 77 (A): -1.459 0.084 -1.998 -0.101 2.278 -1.379 RESID 78 (I): -3.326 -0.360 -0.422 1.127 1.650 -0.156 RESID 79 (A): -4.903 0.180 0.269 -0.128 0.414 0.319 RESID 80 (A): -2.162 0.794 1.966 1.193 0.473 -0.361 RESID 81 (L): -0.267 0.381 0.369 1.666 1.367 0.186 RESID 82 (A): 1.485 0.018 1.148 0.887 -0.874 0.901 RESID 83 (N): -3.310 0.094 0.389 -0.431 -0.122 1.117 RESID 84 (F): 2.487 -0.249 -0.812 1.944 2.376 -0.020 RESID 85 (Y): -2.494 0.138 -2.115 -0.757 0.616 -0.030 RESID 86 (Q): 5.127 -0.082 0.008 0.245 -0.329 -0.151 RESID 87 (I): 3.686 -0.185 0.302 1.329 1.670 1.500 RESID 88 (K): 4.296 -0.390 ----- -0.544 -0.202 0.545 RESID 89 (P): ----- -0.246 -2.067 0.833 -0.370 ----- RESID 90 (E): -8.744 0.275 -0.552 -0.606 -0.677 0.574 RESID 91 (E): 1.166 0.550 -0.648 -1.011 2.762 -0.123 RESID 92 (I): 0.702 -0.154 -1.260 1.227 3.614 0.138 RESID 93 (M): -2.705 0.257 -1.721 -1.589 2.862 0.618 RESID 94 (V): 2.772 -0.117 0.484 -0.033 0.577 0.262 RESID 95 (A): 3.316 -0.138 0.032 0.192 -1.781 0.767 RESID 96 (H): -0.199 0.392 -1.942 -1.054 0.129 0.581 RESID 97 (D): -4.241 0.163 2.648 -0.045 -0.341 2.002 RESID 98 (E): 4.559 0.562 -1.376 -1.633 0.196 1.352 RESID 99 (L): 11.137 0.133 0.682 1.090 2.700 0.095 RESID 100 (D): -5.935 0.076 -0.705 -0.640 -0.241 0.825 RESID 101 (L): -1.002 -0.092 -1.939 -0.370 1.621 0.101 RESID 103 (P): ----- 0.136 1.681 -0.366 0.375 ----- RESID 104 (G): 0.195 ----- -0.811 0.632 ----- 0.955 RESID 105 (V): 2.368 -0.496 1.056 1.203 -0.470 0.120 RESID 106 (A): 4.194 -0.036 -1.023 1.544 1.242 1.106 RESID 107 (K): -5.251 0.252 1.578 -1.343 4.440 0.154 RESID 108 (F): -1.184 1.047 2.020 0.809 1.125 3.255 RESID 109 (K): 3.024 0.046 -1.012 0.991 2.382 1.069 RESID 110 (Q): 2.714 -0.609 -0.421 0.840 -1.277 0.378 RESID 111 (G): -0.741 ----- -1.179 -0.122 ----- -1.467 RESID 112 (G): -6.325 ----- 2.207 -1.890 ----- -0.492 RESID 113 (G): -3.914 ----- 1.107 -0.733 ----- -0.173 RESID 114 (H): -4.644 -0.278 ----- -0.056 -0.278 -0.848 RESID 115 (G): 1.812 ----- 0.207 2.415 ----- -0.110 RESID 116 (G): 5.669 ----- 0.728 -0.457 ----- 2.679 RESID 117 (H): 3.465 -0.311 2.374 1.622 -0.992 0.418 RESID 118 (N): ----- 0.158 1.853 -1.157 0.145 ----- RESID 119 (G): 5.290 ----- 1.417 0.271 ----- 1.085 RESID 120 (L): 5.115 -0.493 -1.028 1.795 1.793 0.466 RESID 121 (K): -1.124 -0.608 -0.588 2.558 1.454 0.059 RESID 122 (D): -2.716 0.129 0.370 0.432 2.724 -1.429 RESID 123 (T): 0.737 -0.155 -2.284 3.008 -0.698 0.056 RESID 124 (I): -2.471 0.431 0.693 2.953 2.881 0.687 RESID 125 (S): -4.995 0.056 2.277 0.071 0.317 -0.935 RESID 126 (K): -0.568 0.129 0.930 -0.173 -0.512 0.295 RESID 127 (L): 2.503 0.081 -1.219 -0.038 -2.280 0.267 RESID 128 (G): -1.405 ----- 4.458 0.610 ----- -0.530 RESID 129 (N): -7.583 -0.447 0.576 1.978 -2.247 -0.100 RESID 131 (K): ----- 0.701 1.772 0.346 0.796 ----- RESID 132 (E): -2.801 -0.292 0.862 0.723 -0.529 0.154 RESID 133 (F): -0.229 0.085 3.659 0.584 -0.621 -0.952 RESID 134 (Y): 1.828 -0.310 -0.120 1.974 2.506 1.205 RESID 135 (R): -1.251 0.383 -0.508 0.267 -1.023 1.530 RESID 136 (L): 7.297 -0.301 -2.499 1.290 -2.345 -0.482 RESID 137 (R): 3.268 -1.679 -0.466 1.069 -0.990 0.956 RESID 138 (L): 2.932 -0.444 -1.081 0.528 -1.600 0.312 RESID 139 (G): 1.434 ----- 0.218 2.819 ----- -0.546 RESID 140 (I): -7.892 0.248 4.613 1.629 3.747 0.459 RESID 141 (G): 7.607 ----- -4.696 1.969 ----- 1.404 RESID 142 (H): -2.764 -0.545 3.032 1.358 4.222 -0.209 RESID 143 (P): ----- 0.269 0.049 -0.305 0.549 ----- RESID 144 (G): -3.913 ----- 0.147 -0.267 ----- 0.084 RESID 145 (H): -5.191 -0.233 -0.108 1.598 3.496 -1.593 RESID 146 (K): ----- -0.052 1.090 0.910 -0.188 ----- RESID 147 (D): 4.230 0.154 0.306 0.605 -0.112 2.441 RESID 148 (K): -3.425 0.065 -0.066 1.229 3.387 -0.270 RESID 149 (V): -0.732 -0.249 0.102 3.039 0.301 -0.072 RESID 150 (A): 0.640 0.120 0.470 0.635 -0.213 0.437 RESID 151 (G): -2.388 ----- -0.100 -0.698 ----- 0.394 RESID 152 (Y): 3.840 -0.097 2.827 3.505 2.338 0.845 RESID 153 (V): -4.776 0.065 -0.382 0.908 -1.853 0.503 RESID 154 (L): 6.499 -0.083 -0.989 0.488 -1.483 -0.965 RESID 155 (G): -1.245 ----- -2.143 -1.200 ----- -0.147 RESID 156 (K): -4.114 0.220 -0.264 -1.332 0.755 -0.161 RESID 157 (A): 1.165 -0.280 0.702 1.241 -1.076 1.263 RESID 158 (P): ----- 0.030 -0.522 -0.161 0.015 ----- RESID 159 (A): -1.140 0.038 0.053 1.351 0.323 -0.023 RESID 160 (K): -0.762 -0.218 0.157 -0.347 -0.524 0.449 RESID 161 (E): -0.369 -0.049 0.296 1.044 1.718 -0.652 RESID 162 (Q): 1.591 -0.299 -1.160 -0.113 0.090 0.909 RESID 163 (E): -2.410 0.089 1.464 0.288 0.472 0.141 RESID 164 (C): 2.299 -0.120 -0.011 0.752 -0.603 -0.127 RESID 165 (L): -2.218 0.352 0.905 0.245 1.194 0.970 RESID 166 (D): 0.723 0.259 0.890 -0.003 -1.197 1.262 RESID 167 (A): 0.477 0.210 1.239 -0.183 0.187 0.053 RESID 168 (A): 2.003 -0.476 1.443 0.916 -0.670 0.198 RESID 169 (V): 5.122 -0.258 -0.039 0.695 -0.012 1.591 RESID 170 (D): -1.064 -0.080 0.460 -0.185 -0.359 0.107 RESID 171 (E): 1.343 0.362 0.163 -0.830 -0.445 -0.158 RESID 172 (S): 2.790 -0.466 -0.938 2.369 -0.340 0.853 RESID 173 (V): 3.374 -0.373 1.354 2.521 0.440 0.598 RESID 174 (R): -2.711 -0.036 2.562 1.630 1.045 -0.310 RESID 175 (C): -0.880 0.108 -0.327 3.637 1.096 0.244 RESID 176 (L): 2.997 0.012 -0.878 0.033 0.730 0.855 RESID 177 (E): -2.116 -0.264 -0.137 0.943 -0.604 0.087 RESID 178 (I): -1.294 -0.051 -0.428 1.131 1.722 -0.955 RESID 179 (L): 1.942 -0.427 -1.518 0.549 -0.278 0.183 RESID 180 (M): 0.403 -0.225 -0.557 -1.730 -2.175 -0.513 RESID 181 (K): 1.207 -0.060 -0.749 1.056 1.573 0.048 RESID 182 (D): -0.850 0.009 2.991 1.267 1.088 0.784 RESID 183 (G): 3.958 ----- -1.663 0.035 ----- 0.198 RESID 184 (L): 1.520 -0.737 -0.355 1.826 0.876 -0.381 RESID 185 (T): 3.003 -0.137 0.123 1.653 0.153 0.143 RESID 186 (K): -1.659 -0.105 1.203 0.492 0.883 0.459 RESID 187 (A): 0.342 -0.016 -1.008 1.119 2.032 -0.275 RESID 188 (Q): 0.140 0.006 -1.924 0.269 0.765 1.624 RESID 189 (N): -0.690 -0.126 0.199 0.134 -0.533 0.674 RESID 190 (R): -1.279 0.257 0.516 1.793 -0.353 -1.093 RESID 191 (L): 5.452 -0.241 0.440 2.122 -0.070 0.695 RESID 192 (H): -3.818 0.393 1.177 -0.610 -1.633 1.452 RESID 193 (T): -2.878 0.311 0.232 -0.810 0.501 -0.119 RESID 194 (F): 0.469 -0.095 2.291 1.993 -0.448 0.087 RESID 195 (K): 2.570 -1.226 -0.691 2.685 -0.026 -0.278 RESID 196 (A): 1.823 -0.038 -0.399 -0.003 2.503 -0.513 DATA CS_STAT_INFO N RMS: 4.453 ppm Count: 180 Average Difference: 0.243 +/- 4.459 ppm DATA CS_STAT_INFO HA RMS: 0.388 ppm Count: 210 Average Difference: 0.054 +/- 0.386 ppm DATA CS_STAT_INFO C RMS: 1.428 ppm Count: 189 Average Difference: -0.035 +/- 1.432 ppm DATA CS_STAT_INFO CA RMS: 1.366 ppm Count: 191 Average Difference: -0.424 +/- 1.302 ppm DATA CS_STAT_INFO CB RMS: 1.498 ppm Count: 172 Average Difference: -0.454 +/- 1.431 ppm DATA CS_STAT_INFO HN RMS: 0.795 ppm Count: 180 Average Difference: -0.209 +/- 0.769 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 2 (V): N 122.420 122.420 118.955 3.465 RESID 2 (V): HA 4.167 4.167 3.658 0.509 RESID 2 (V): C 175.919 175.919 175.735 0.184 RESID 2 (V): CA 62.167 62.167 64.361 -2.194 RESID 2 (V): CB 33.109 33.109 31.302 1.807 RESID 2 (V): H 8.260 8.260 8.489 -0.229 RESID 3 (S): N 119.915 119.915 115.617 4.298 RESID 3 (S): HA 4.134 4.134 4.317 -0.183 RESID 3 (S): C 173.731 173.731 173.407 0.324 RESID 3 (S): CA 58.253 58.253 58.653 -0.400 RESID 3 (S): CB 63.811 63.811 63.232 0.579 RESID 3 (S): H 8.381 8.381 8.377 0.004 RESID 4 (Q): N 123.810 123.810 123.430 0.380 RESID 4 (Q): HA 4.469 4.469 4.779 -0.310 RESID 4 (Q): C 174.067 174.067 173.612 0.455 RESID 4 (Q): CA 53.478 53.478 53.372 0.106 RESID 4 (Q): CB 29.394 29.394 29.281 0.113 RESID 4 (Q): H 8.412 8.412 8.165 0.247 RESID 5 (P): HA 4.346 4.346 4.393 -0.047 RESID 5 (P): C 176.242 176.242 175.899 0.343 RESID 5 (P): CA 64.328 64.328 62.901 1.427 RESID 5 (P): CB 32.547 32.547 31.809 0.738 RESID 6 (I): N 114.232 114.232 124.835 -10.603 RESID 6 (I): HA 4.171 4.171 3.771 0.400 RESID 6 (I): C 175.577 175.577 175.946 -0.369 RESID 6 (I): CA 59.036 59.036 62.183 -3.147 RESID 6 (I): CB 38.684 38.684 39.507 -0.823 RESID 6 (I): H 7.745 7.745 8.163 -0.418 RESID 7 (K): N 121.791 121.791 124.147 -2.356 RESID 7 (K): HA 4.488 4.488 4.087 0.401 RESID 7 (K): C 175.898 175.898 176.611 -0.713 RESID 7 (K): CA 56.766 56.766 58.640 -1.874 RESID 7 (K): CB 37.281 37.281 33.535 3.747 RESID 7 (K): H 9.462 9.462 8.029 1.433 RESID 8 (L): N 122.642 122.642 111.643 10.999 RESID 8 (L): HA 5.187 5.187 5.445 -0.258 RESID 8 (L): C 171.543 171.543 174.688 -3.145 RESID 8 (L): CA 53.219 53.219 53.696 -0.477 RESID 8 (L): CB 45.875 45.875 46.230 -0.355 RESID 8 (L): H 7.532 7.532 7.491 0.041 RESID 9 (L): N 128.904 128.904 118.302 10.602 RESID 9 (L): HA 5.551 5.551 5.438 0.114 RESID 9 (L): C 173.410 173.410 175.290 -1.880 RESID 9 (L): CA 53.063 53.063 52.633 0.430 RESID 9 (L): CB 45.563 45.563 44.985 0.578 RESID 9 (L): H 8.900 8.900 8.530 0.370 RESID 10 (V): N 126.431 126.431 116.480 9.951 RESID 10 (V): HA 5.344 5.344 5.245 0.099 RESID 10 (V): C 174.353 174.353 175.103 -0.750 RESID 10 (V): CA 58.880 58.880 58.931 -0.051 RESID 10 (V): CB 35.250 35.250 33.948 1.302 RESID 10 (V): H 9.246 9.246 9.026 0.220 RESID 11 (G): N 115.421 115.421 110.784 4.637 RESID 11 (G): C 170.943 170.943 172.553 -1.610 RESID 11 (G): CA 45.172 45.172 43.813 1.359 RESID 11 (G): H 8.738 8.738 8.741 -0.003 RESID 12 (L): N 119.415 119.415 125.537 -6.122 RESID 12 (L): HA 4.216 4.216 4.758 -0.542 RESID 12 (L): C 176.498 176.498 175.195 1.303 RESID 12 (L): CA 55.749 55.749 54.058 1.691 RESID 12 (L): CB 40.328 40.328 42.341 -2.013 RESID 12 (L): H 7.423 7.423 8.373 -0.950 RESID 13 (A): N 121.608 121.608 123.908 -2.300 RESID 13 (A): HA 4.368 4.368 3.868 0.500 RESID 13 (A): C 177.463 177.463 174.950 2.513 RESID 13 (A): CA 52.774 52.774 50.630 2.144 RESID 13 (A): CB 25.641 25.641 20.935 4.706 RESID 13 (A): H 8.627 8.627 7.961 0.666 RESID 14 (N): N 116.827 116.827 118.839 -2.012 RESID 14 (N): HA 4.404 4.404 4.823 -0.419 RESID 14 (N): C 173.431 173.431 174.942 -1.511 RESID 14 (N): CA 51.052 51.052 52.291 -1.239 RESID 14 (N): CB 40.484 40.484 37.815 2.669 RESID 14 (N): H 8.896 8.896 8.267 0.629 RESID 17 (P): HA 4.357 4.357 4.194 0.163 RESID 17 (P): C 179.073 179.073 178.155 0.918 RESID 17 (P): CA 65.172 65.172 64.722 0.450 RESID 17 (P): CB 31.874 31.874 32.136 -0.262 RESID 18 (E): N 118.514 118.514 116.299 2.215 RESID 18 (E): HA 4.054 4.054 4.006 0.048 RESID 18 (E): C 177.807 177.807 178.051 -0.244 RESID 18 (E): CA 58.801 58.801 58.807 -0.006 RESID 18 (E): CB 28.429 28.429 28.843 -0.413 RESID 18 (E): H 9.729 9.729 8.642 1.087 RESID 19 (Y): N 115.421 115.421 116.635 -1.214 RESID 19 (Y): HA 3.427 3.427 4.515 -1.088 RESID 19 (Y): C 177.549 177.549 177.327 0.222 RESID 19 (Y): CA 58.332 58.332 58.465 -0.133 RESID 19 (Y): CB 39.701 39.701 38.534 1.167 RESID 19 (Y): H 7.268 7.268 7.408 -0.140 RESID 20 (A): N 123.858 123.858 121.374 2.484 RESID 20 (A): HA 4.429 4.429 4.420 0.009 RESID 20 (A): C 178.365 178.365 178.793 -0.428 RESID 20 (A): CA 55.983 55.983 53.889 2.094 RESID 20 (A): CB 19.741 19.741 18.912 0.829 RESID 20 (A): H 7.245 7.245 8.122 -0.877 RESID 21 (K): N 114.577 114.577 117.852 -3.275 RESID 21 (K): HA 4.783 4.783 4.401 0.382 RESID 21 (K): C 176.541 176.541 175.859 0.682 RESID 21 (K): CA 54.414 54.414 56.116 -1.702 RESID 21 (K): CB 32.109 32.109 30.409 1.700 RESID 21 (K): H 8.894 8.894 7.757 1.137 RESID 22 (T): N 111.202 111.202 113.755 -2.553 RESID 22 (T): HA 4.495 4.495 4.595 -0.100 RESID 22 (T): C 175.277 175.277 174.014 1.263 RESID 22 (T): CA 61.306 61.306 59.977 1.329 RESID 22 (T): CB 72.109 72.109 70.742 1.367 RESID 22 (T): H 7.927 7.927 8.032 -0.105 RESID 23 (R): N 119.639 119.639 120.339 -0.700 RESID 23 (R): HA 4.508 4.508 4.411 0.097 RESID 23 (R): C 177.142 177.142 177.727 -0.585 RESID 23 (R): CA 60.993 60.993 57.164 3.829 RESID 23 (R): CB 31.874 31.874 30.620 1.254 RESID 23 (R): H 8.245 8.245 8.454 -0.209 RESID 24 (H): N 115.140 115.140 118.441 -3.301 RESID 24 (H): HA 3.928 3.928 4.948 -1.020 RESID 24 (H): C 173.109 173.109 174.549 -1.440 RESID 24 (H): CA 53.870 53.870 56.166 -2.296 RESID 24 (H): CB 29.003 29.003 28.066 0.937 RESID 24 (H): H 8.245 8.245 8.330 -0.085 RESID 25 (N): N 115.140 115.140 118.053 -2.913 RESID 25 (N): HA 4.761 4.761 4.791 -0.030 RESID 25 (N): C 175.234 175.234 175.104 0.130 RESID 25 (N): CA 52.148 52.148 51.998 0.150 RESID 25 (N): CB 38.214 38.214 38.612 -0.398 RESID 25 (N): H 7.661 7.661 7.974 -0.313 RESID 26 (A): N 120.764 120.764 124.114 -3.350 RESID 26 (A): HA 4.757 4.757 3.973 0.784 RESID 26 (A): C 178.428 178.428 178.817 -0.389 RESID 26 (A): CA 54.496 54.496 55.574 -1.078 RESID 26 (A): CB 18.410 18.410 18.353 0.057 RESID 26 (A): H 7.148 7.148 7.947 -0.799 RESID 27 (G): N 100.254 100.254 104.800 -4.546 RESID 27 (G): C 176.520 176.520 175.539 0.981 RESID 27 (G): CA 46.981 46.981 46.722 0.259 RESID 27 (G): H 8.957 8.957 8.066 0.891 RESID 28 (A): N 123.296 123.296 124.057 -0.761 RESID 28 (A): HA 4.190 4.190 4.410 -0.220 RESID 28 (A): C 179.373 179.373 178.951 0.422 RESID 28 (A): CA 55.592 55.592 53.924 1.668 RESID 28 (A): CB 18.332 18.332 18.337 -0.005 RESID 28 (A): H 7.090 7.090 7.321 -0.231 RESID 29 (W): N 117.952 117.952 120.838 -2.886 RESID 29 (W): HA 4.717 4.717 4.384 0.333 RESID 29 (W): C 179.973 179.973 178.275 1.698 RESID 29 (W): CA 57.862 57.862 61.347 -3.485 RESID 29 (W): CB 29.056 29.056 30.232 -1.175 RESID 29 (W): H 7.649 7.649 8.565 -0.916 RESID 30 (V): N 116.082 116.082 115.149 0.933 RESID 30 (V): HA 3.556 3.556 3.862 -0.306 RESID 30 (V): C 176.542 176.542 177.487 -0.945 RESID 30 (V): CA 66.160 66.160 65.830 0.330 RESID 30 (V): CB 32.030 32.030 30.874 1.156 RESID 30 (V): H 7.263 7.263 7.521 -0.258 RESID 31 (V): N 118.514 118.514 115.804 2.710 RESID 31 (V): HA 3.260 3.260 3.883 -0.623 RESID 31 (V): C 177.142 177.142 177.690 -0.548 RESID 31 (V): CA 67.647 67.647 65.827 1.820 RESID 31 (V): CB 31.639 31.639 31.511 0.128 RESID 31 (V): H 6.912 6.912 7.031 -0.119 RESID 32 (E): N 117.882 117.882 119.379 -1.497 RESID 32 (E): HA 3.791 3.791 3.961 -0.170 RESID 32 (E): C 179.715 179.715 178.332 1.383 RESID 32 (E): CA 60.054 60.054 58.982 1.072 RESID 32 (E): CB 30.073 30.073 29.265 0.808 RESID 32 (E): H 9.069 9.069 8.319 0.750 RESID 33 (E): N 120.202 120.202 121.354 -1.152 RESID 33 (E): HA 4.504 4.504 4.051 0.453 RESID 33 (E): C 177.807 177.807 178.515 -0.708 RESID 33 (E): CA 58.488 58.488 58.917 -0.430 RESID 33 (E): CB 28.977 28.977 29.070 -0.093 RESID 33 (E): H 7.967 7.967 7.517 0.450 RESID 34 (L): N 121.046 121.046 120.017 1.029 RESID 34 (L): HA 4.023 4.023 3.867 0.156 RESID 34 (L): C 178.429 178.429 179.127 -0.698 RESID 34 (L): CA 58.422 58.422 58.047 0.375 RESID 34 (L): CB 42.441 42.441 41.431 1.010 RESID 34 (L): H 8.297 8.297 7.630 0.667 RESID 35 (A): N 118.233 118.233 121.489 -3.256 RESID 35 (A): HA 3.867 3.867 3.992 -0.125 RESID 35 (A): C 178.729 178.729 179.151 -0.422 RESID 35 (A): CA 55.670 55.670 55.053 0.617 RESID 35 (A): CB 17.157 17.157 18.319 -1.162 RESID 35 (A): H 8.450 8.450 7.865 0.585 RESID 36 (R): N 118.796 118.796 118.137 0.659 RESID 36 (R): HA 4.040 4.040 4.140 -0.100 RESID 36 (R): C 181.217 181.217 178.452 2.765 RESID 36 (R): CA 59.819 59.819 58.097 1.722 RESID 36 (R): CB 30.543 30.543 30.085 0.458 RESID 36 (R): H 8.063 8.063 7.521 0.542 RESID 37 (I): N 119.077 119.077 119.736 -0.659 RESID 37 (I): HA 3.751 3.751 3.925 -0.174 RESID 37 (I): C 177.443 177.443 177.829 -0.386 RESID 37 (I): CA 64.359 64.359 63.672 0.688 RESID 37 (I): CB 38.214 38.214 38.054 0.160 RESID 37 (I): H 8.420 8.420 8.281 0.139 RESID 38 (H): N 116.546 116.546 116.880 -0.334 RESID 38 (H): HA 4.399 4.399 4.500 -0.101 RESID 38 (H): C 173.452 173.452 174.888 -1.436 RESID 38 (H): CA 57.236 57.236 57.221 0.015 RESID 38 (H): CB 30.699 30.699 31.803 -1.105 RESID 38 (H): H 7.635 7.635 8.081 -0.446 RESID 39 (N): N 117.108 117.108 115.558 1.550 RESID 39 (N): HA 4.352 4.352 4.460 -0.108 RESID 39 (N): C 174.310 174.310 174.066 0.244 RESID 39 (N): CA 54.653 54.653 53.641 1.012 RESID 39 (N): CB 37.353 37.353 37.251 0.102 RESID 39 (N): H 7.942 7.942 7.883 0.059 RESID 40 (V): N 119.921 119.921 117.116 2.805 RESID 40 (V): HA 4.216 4.216 4.118 0.098 RESID 40 (V): C 175.361 175.361 175.967 -0.606 RESID 40 (V): CA 61.776 61.776 62.947 -1.171 RESID 40 (V): CB 34.222 34.222 33.245 0.977 RESID 40 (V): H 8.578 8.578 7.508 1.070 RESID 41 (T): N 123.878 123.878 123.869 0.009 RESID 41 (T): HA 4.231 4.231 4.364 -0.133 RESID 41 (T): C 174.033 174.033 174.207 -0.174 RESID 41 (T): CA 61.776 61.776 62.417 -0.641 RESID 41 (T): CB 69.525 69.525 68.622 0.903 RESID 41 (T): H 8.617 8.617 8.526 0.091 RESID 42 (L): N 128.639 128.639 128.856 -0.217 RESID 42 (L): HA 4.337 4.337 4.372 -0.035 RESID 42 (L): C 175.919 175.919 176.812 -0.893 RESID 42 (L): CA 54.809 54.809 54.939 -0.130 RESID 42 (L): CB 41.893 41.893 40.785 1.108 RESID 42 (L): H 8.783 8.783 8.555 0.228 RESID 43 (K): N 122.452 122.452 125.587 -3.135 RESID 43 (K): HA 4.589 4.589 4.588 0.001 RESID 43 (K): C 175.619 175.619 175.438 0.181 RESID 43 (K): CA 54.496 54.496 54.871 -0.375 RESID 43 (K): CB 35.944 35.944 33.879 2.065 RESID 43 (K): H 8.738 8.738 9.081 -0.343 RESID 44 (N): N 123.014 123.014 124.369 -1.355 RESID 44 (N): HA 4.580 4.580 4.801 -0.221 RESID 44 (N): C 174.718 174.718 175.052 -0.334 RESID 44 (N): CA 54.484 54.484 53.474 1.010 RESID 44 (N): CB 38.840 38.840 39.280 -0.440 RESID 44 (N): H 8.906 8.906 8.873 0.033 RESID 45 (E): N 128.921 128.921 122.871 6.050 RESID 45 (E): HA 4.374 4.374 4.794 -0.420 RESID 45 (E): C 173.731 173.731 175.135 -1.404 RESID 45 (E): CA 53.244 53.244 52.949 0.295 RESID 45 (E): CB 31.639 31.639 30.563 1.076 RESID 45 (E): H 8.675 8.675 8.682 -0.007 RESID 46 (P): HA 3.988 3.988 4.468 -0.480 RESID 46 (P): C 175.298 175.298 177.084 -1.786 RESID 46 (P): CA 64.985 64.985 64.853 0.132 RESID 46 (P): CB 32.030 32.030 31.928 0.102 RESID 47 (K): N 115.793 115.793 116.447 -0.654 RESID 47 (K): HA 3.518 3.518 4.108 -0.590 RESID 47 (K): C 174.998 174.998 178.192 -3.194 RESID 47 (K): CA 57.862 57.862 58.619 -0.757 RESID 47 (K): CB 31.561 31.561 32.553 -0.992 RESID 47 (K): H 8.239 8.239 8.209 0.030 RESID 48 (F): N 114.577 114.577 115.897 -1.320 RESID 48 (F): HA 4.890 4.890 4.638 0.252 RESID 48 (F): C 172.810 172.810 176.699 -3.889 RESID 48 (F): CA 53.870 53.870 56.300 -2.430 RESID 48 (F): CB 39.701 39.701 39.760 -0.059 RESID 48 (F): H 7.398 7.398 7.268 0.130 RESID 49 (F): N 110.358 110.358 116.681 -6.323 RESID 49 (F): HA 3.852 3.852 4.157 -0.305 RESID 49 (F): C 175.298 175.298 173.620 1.678 RESID 49 (F): CA 58.019 58.019 58.683 -0.664 RESID 49 (F): CB 36.431 36.431 38.049 -1.618 RESID 49 (F): H 6.923 6.923 8.857 -1.934 RESID 50 (G): N 136.915 136.915 104.779 32.136 RESID 50 (G): C 170.643 170.643 171.679 -1.036 RESID 50 (G): CA 47.138 47.138 43.621 3.517 RESID 50 (G): H 6.836 6.836 7.628 -0.792 RESID 51 (L): N 119.282 119.282 121.086 -1.804 RESID 51 (L): HA 4.837 4.837 4.714 0.123 RESID 51 (L): C 177.164 177.164 175.631 1.533 RESID 51 (L): CA 53.087 53.087 53.652 -0.565 RESID 51 (L): CB 44.163 44.163 44.066 0.097 RESID 51 (L): H 8.692 8.692 8.598 0.094 RESID 52 (T): N 112.608 112.608 118.686 -6.078 RESID 52 (T): HA 5.529 5.529 5.522 0.007 RESID 52 (T): C 173.732 173.732 174.085 -0.353 RESID 52 (T): CA 59.036 59.036 59.559 -0.523 RESID 52 (T): CB 72.578 72.578 71.939 0.639 RESID 52 (T): H 9.230 9.230 9.098 0.132 RESID 53 (G): N 105.858 105.858 108.920 -3.062 RESID 53 (G): C 171.545 171.545 171.468 0.077 RESID 53 (G): CA 45.024 45.024 44.446 0.578 RESID 53 (G): H 7.881 7.881 9.122 -1.241 RESID 54 (R): N 122.128 122.128 122.143 -0.015 RESID 54 (R): HA 4.861 4.861 5.063 -0.202 RESID 54 (R): C 172.767 172.767 174.278 -1.511 RESID 54 (R): CA 55.749 55.749 55.493 0.256 RESID 54 (R): CB 32.813 32.813 31.870 0.942 RESID 54 (R): H 8.627 8.627 8.524 0.103 RESID 55 (L): N 125.264 125.264 126.767 -1.503 RESID 55 (L): HA 4.584 4.584 4.362 0.222 RESID 55 (L): C 174.011 174.011 175.391 -1.380 RESID 55 (L): CA 54.105 54.105 53.585 0.520 RESID 55 (L): CB 44.242 44.242 43.722 0.520 RESID 55 (L): H 8.968 8.968 9.167 -0.199 RESID 56 (L): N 123.577 123.577 126.148 -2.571 RESID 56 (L): HA 5.020 5.020 4.678 0.342 RESID 56 (L): C 176.263 176.263 176.134 0.129 RESID 56 (L): CA 53.688 53.688 54.528 -0.840 RESID 56 (L): CB 43.694 43.694 42.802 0.892 RESID 56 (L): H 8.405 8.405 8.205 0.200 RESID 57 (I): N 123.748 123.748 127.838 -4.090 RESID 57 (I): HA 4.210 4.210 4.279 -0.069 RESID 57 (I): C 175.655 175.655 175.593 0.062 RESID 57 (I): CA 60.132 60.132 60.139 -0.007 RESID 57 (I): CB 40.484 40.484 38.334 2.150 RESID 57 (I): H 8.617 8.617 8.906 -0.289 RESID 58 (N): N 127.486 127.486 126.959 0.527 RESID 58 (N): HA 4.322 4.322 4.250 0.072 RESID 58 (N): C 174.976 174.976 174.928 0.048 RESID 58 (N): CA 54.766 54.766 55.756 -0.990 RESID 58 (N): CB 37.745 37.745 37.634 0.111 RESID 58 (N): H 9.489 9.489 9.003 0.486 RESID 59 (S): N 106.702 106.702 113.316 -6.614 RESID 59 (S): HA 3.833 3.833 4.505 -0.672 RESID 59 (S): C 172.510 172.510 173.555 -1.045 RESID 59 (S): CA 60.445 60.445 58.264 2.181 RESID 59 (S): CB 62.246 62.246 65.337 -3.091 RESID 59 (S): H 8.664 8.664 8.300 0.364 RESID 60 (Q): N 120.764 120.764 123.051 -2.287 RESID 60 (Q): HA 4.490 4.490 4.487 0.003 RESID 60 (Q): C 174.310 174.310 174.074 0.236 RESID 60 (Q): CA 54.183 54.183 54.641 -0.458 RESID 60 (Q): CB 31.169 31.169 31.052 0.117 RESID 60 (Q): H 7.925 7.925 7.639 0.286 RESID 61 (E): N 122.452 122.452 126.101 -3.649 RESID 61 (E): HA 4.626 4.626 4.506 0.120 RESID 61 (E): C 174.932 174.932 174.993 -0.061 RESID 61 (E): CA 55.827 55.827 55.728 0.099 RESID 61 (E): CB 31.639 31.639 29.768 1.871 RESID 61 (E): H 8.613 8.613 8.760 -0.147 RESID 62 (L): N 129.483 129.483 124.956 4.527 RESID 62 (L): HA 4.483 4.483 5.096 -0.613 RESID 62 (L): C 175.276 175.276 174.916 0.360 RESID 62 (L): CA 53.713 53.713 53.429 0.284 RESID 62 (L): CB 45.416 45.416 45.991 -0.575 RESID 62 (L): H 9.131 9.131 9.029 0.102 RESID 63 (R): N 125.546 125.546 124.607 0.939 RESID 63 (R): HA 4.884 4.884 5.159 -0.275 RESID 63 (R): C 174.998 174.998 175.046 -0.048 RESID 63 (R): CA 55.983 55.983 54.845 1.138 RESID 63 (R): CB 31.013 31.013 32.276 -1.263 RESID 63 (R): H 7.802 7.802 9.008 -1.206 RESID 64 (V): N 112.608 112.608 119.983 -7.375 RESID 64 (V): HA 5.840 5.840 5.417 0.423 RESID 64 (V): C 174.353 174.353 173.420 0.933 RESID 64 (V): CA 57.784 57.784 59.239 -1.455 RESID 64 (V): CB 34.927 34.927 35.681 -0.754 RESID 64 (V): H 8.199 8.199 8.879 -0.680 RESID 65 (L): N 122.279 122.279 129.431 -7.152 RESID 65 (L): HA 5.526 5.526 5.466 0.060 RESID 65 (L): C 174.353 174.353 174.260 0.093 RESID 65 (L): CA 53.557 53.557 53.672 -0.116 RESID 65 (L): CB 47.686 47.686 46.385 1.302 RESID 65 (L): H 8.163 8.163 8.345 -0.182 RESID 66 (I): N 126.952 126.952 126.517 0.435 RESID 66 (I): HA 5.122 5.122 5.272 -0.150 RESID 66 (I): C 173.817 173.817 173.394 0.423 RESID 66 (I): CA 58.567 58.567 56.860 1.707 RESID 66 (I): CB 41.815 41.815 41.808 0.007 RESID 66 (I): H 9.131 9.131 9.117 0.014 RESID 67 (P): HA 4.508 4.508 4.681 -0.173 RESID 67 (P): C 177.786 177.786 176.552 1.234 RESID 67 (P): CA 63.203 63.203 63.034 0.169 RESID 67 (P): CB 33.109 33.109 31.874 1.235 RESID 68 (T): N 115.421 115.421 116.515 -1.094 RESID 68 (T): HA 4.370 4.370 4.084 0.286 RESID 68 (T): C 174.054 174.054 175.989 -1.935 RESID 68 (T): CA 60.445 60.445 65.254 -4.809 RESID 68 (T): CB 67.177 67.177 68.543 -1.366 RESID 68 (T): H 9.645 9.645 8.080 1.565 RESID 69 (T): N 110.954 110.954 119.891 -8.937 RESID 69 (T): HA 4.065 4.065 4.501 -0.436 RESID 69 (T): C 177.184 177.184 174.504 2.680 RESID 69 (T): CA 62.011 62.011 61.595 0.416 RESID 69 (T): CB 71.013 71.013 68.416 2.597 RESID 69 (T): H 7.063 7.063 8.219 -1.156 RESID 70 (F): N 111.483 111.483 123.700 -12.217 RESID 70 (F): HA 4.256 4.256 4.403 -0.147 RESID 70 (F): C 179.029 179.029 175.650 3.379 RESID 70 (F): CA 62.559 62.559 59.441 3.118 RESID 70 (F): CB 38.371 38.371 38.244 0.127 RESID 70 (F): H 8.033 8.033 8.568 -0.535 RESID 71 (M): N 121.809 121.809 119.295 2.514 RESID 71 (M): HA 4.055 4.055 4.220 -0.165 RESID 71 (M): C 179.372 179.372 177.109 2.263 RESID 71 (M): CA 58.488 58.488 58.149 0.339 RESID 71 (M): CB 31.036 31.036 31.360 -0.324 RESID 71 (M): H 8.671 8.671 7.829 0.842 RESID 72 (N): N 115.648 115.648 115.378 0.270 RESID 72 (N): HA 4.157 4.157 4.582 -0.425 RESID 72 (N): C 173.454 173.454 177.414 -3.960 RESID 72 (N): CA 54.809 54.809 55.115 -0.306 RESID 72 (N): CB 36.805 36.805 38.948 -2.143 RESID 72 (N): H 8.817 8.817 7.980 0.837 RESID 73 (L): N 119.077 119.077 119.838 -0.761 RESID 73 (L): HA 4.973 4.973 4.460 0.513 RESID 73 (L): C 177.485 177.485 177.822 -0.337 RESID 73 (L): CA 53.870 53.870 55.348 -1.478 RESID 73 (L): CB 43.537 43.537 41.096 2.441 RESID 73 (L): H 7.362 7.362 7.812 -0.450 RESID 74 (S): N 114.067 114.067 117.482 -3.415 RESID 74 (S): HA 4.084 4.084 4.196 -0.112 RESID 74 (S): C 175.640 175.640 176.792 -1.152 RESID 74 (S): CA 63.498 63.498 61.892 1.607 RESID 74 (S): CB 66.081 66.081 62.234 3.847 RESID 74 (S): H 7.499 7.499 7.759 -0.260 RESID 75 (G): N 107.827 107.827 109.634 -1.807 RESID 75 (G): C 174.954 174.954 175.981 -1.027 RESID 75 (G): CA 47.999 47.999 46.427 1.572 RESID 75 (G): H 10.017 10.017 8.137 1.880 RESID 76 (K): N 120.250 120.250 122.267 -2.017 RESID 76 (K): HA 3.973 3.973 3.971 0.002 RESID 76 (K): C 179.051 179.051 178.669 0.382 RESID 76 (K): CA 59.271 59.271 59.322 -0.051 RESID 76 (K): CB 32.813 32.813 32.126 0.687 RESID 76 (K): H 7.975 7.975 7.765 0.210 RESID 77 (A): N 121.046 121.046 121.869 -0.823 RESID 77 (A): HA 4.438 4.438 4.461 -0.023 RESID 77 (A): C 177.463 177.463 179.394 -1.931 RESID 77 (A): CA 54.966 54.966 54.875 0.091 RESID 77 (A): CB 20.758 20.758 18.701 2.057 RESID 77 (A): H 6.824 6.824 7.682 -0.858 RESID 78 (I): N 115.422 115.422 118.478 -3.056 RESID 78 (I): HA 3.122 3.122 3.616 -0.494 RESID 78 (I): C 177.163 177.163 177.534 -0.371 RESID 78 (I): CA 65.846 65.846 64.219 1.627 RESID 78 (I): CB 39.154 39.154 37.598 1.556 RESID 78 (I): H 7.124 7.124 7.419 -0.295 RESID 79 (A): N 117.952 117.952 123.585 -5.633 RESID 79 (A): HA 3.936 3.936 3.860 0.076 RESID 79 (A): C 179.329 179.329 179.164 0.165 RESID 79 (A): CA 55.044 55.044 55.393 -0.349 RESID 79 (A): CB 18.410 18.410 17.971 0.439 RESID 79 (A): H 8.644 8.644 8.367 0.277 RESID 80 (A): N 118.796 118.796 120.109 -1.313 RESID 80 (A): HA 4.307 4.307 4.191 0.116 RESID 80 (A): C 180.616 180.616 179.214 1.402 RESID 80 (A): CA 55.592 55.592 54.562 1.030 RESID 80 (A): CB 18.723 18.723 18.751 -0.028 RESID 80 (A): H 7.442 7.442 7.742 -0.300 RESID 81 (L): N 119.878 119.878 120.514 -0.636 RESID 81 (L): HA 3.604 3.604 4.094 -0.490 RESID 81 (L): C 178.750 178.750 178.497 0.253 RESID 81 (L): CA 59.271 59.271 57.632 1.639 RESID 81 (L): CB 42.598 42.598 41.322 1.276 RESID 81 (L): H 7.953 7.953 7.258 0.695 RESID 82 (A): N 120.764 120.764 119.040 1.724 RESID 82 (A): HA 3.883 3.883 3.853 0.030 RESID 82 (A): C 180.273 180.273 178.750 1.523 RESID 82 (A): CA 56.140 56.140 54.925 1.215 RESID 82 (A): CB 17.236 17.236 18.115 -0.879 RESID 82 (A): H 8.906 8.906 8.279 0.627 RESID 83 (N): N 113.733 113.733 118.441 -4.708 RESID 83 (N): HA 4.526 4.526 4.534 -0.008 RESID 83 (N): C 178.085 178.085 178.068 0.017 RESID 83 (N): CA 55.827 55.827 56.259 -0.432 RESID 83 (N): CB 38.371 38.371 38.774 -0.403 RESID 83 (N): H 8.644 8.644 7.567 1.077 RESID 84 (F): N 121.327 121.327 119.484 1.843 RESID 84 (F): HA 4.061 4.061 4.440 -0.379 RESID 84 (F): C 177.164 177.164 176.971 0.193 RESID 84 (F): CA 62.089 62.089 60.274 1.815 RESID 84 (F): CB 40.406 40.406 38.461 1.945 RESID 84 (F): H 7.621 7.621 8.425 -0.804 RESID 85 (Y): N 112.890 112.890 118.879 -5.989 RESID 85 (Y): HA 4.507 4.507 4.113 0.394 RESID 85 (Y): C 173.732 173.732 174.579 -0.847 RESID 85 (Y): CA 59.193 59.193 59.267 -0.074 RESID 85 (Y): CB 38.919 38.919 37.800 1.119 RESID 85 (Y): H 7.578 7.578 7.131 0.447 RESID 86 (Q): N 117.671 117.671 112.100 5.571 RESID 86 (Q): HA 3.943 3.943 3.936 0.007 RESID 86 (Q): C 174.675 174.675 174.930 -0.255 RESID 86 (Q): CA 57.236 57.236 56.576 0.660 RESID 86 (Q): CB 25.846 25.846 25.552 0.294 RESID 86 (Q): H 7.691 7.691 7.668 0.023 RESID 87 (I): N 122.171 122.171 118.020 4.151 RESID 87 (I): HA 3.997 3.997 4.162 -0.165 RESID 87 (I): C 175.597 175.597 176.379 -0.782 RESID 87 (I): CA 61.619 61.619 59.027 2.592 RESID 87 (I): CB 40.484 40.484 37.892 2.592 RESID 87 (I): H 8.786 8.786 7.376 1.410 RESID 88 (K): N 128.639 128.639 127.579 1.060 RESID 88 (K): HA 3.921 3.921 4.680 -0.759 RESID 88 (K): CA 54.887 54.887 53.697 1.190 RESID 88 (K): CB 31.639 31.639 31.683 -0.044 RESID 88 (K): H 8.957 8.957 8.522 0.435 RESID 89 (P): HA 4.020 4.020 4.228 -0.208 RESID 89 (P): C 176.542 176.542 178.361 -1.819 RESID 89 (P): CA 66.297 66.297 65.682 0.615 RESID 89 (P): CB 31.703 31.703 31.284 0.419 RESID 90 (E): N 111.202 111.202 117.946 -6.744 RESID 90 (E): HA 4.308 4.308 4.308 0.000 RESID 90 (E): C 176.241 176.241 177.641 -1.400 RESID 90 (E): CA 59.036 59.036 58.893 0.143 RESID 90 (E): CB 28.508 28.508 28.512 -0.004 RESID 90 (E): H 9.328 9.328 8.891 0.437 RESID 91 (E): N 116.265 116.265 117.045 -0.780 RESID 91 (E): HA 4.932 4.932 4.748 0.184 RESID 91 (E): C 175.254 175.254 174.361 0.893 RESID 91 (E): CA 54.653 54.653 55.118 -0.465 RESID 91 (E): CB 30.856 30.856 31.326 -0.470 RESID 91 (E): H 8.101 8.101 8.221 -0.120 RESID 92 (I): N 122.683 122.683 121.361 1.322 RESID 92 (I): HA 4.234 4.234 4.713 -0.479 RESID 92 (I): C 173.710 173.710 174.555 -0.845 RESID 92 (I): CA 60.837 60.837 59.396 1.441 RESID 92 (I): CB 40.171 40.171 38.589 1.582 RESID 92 (I): H 8.042 8.042 7.906 0.136 RESID 93 (M): N 125.264 125.264 126.398 -1.134 RESID 93 (M): HA 5.215 5.215 5.471 -0.256 RESID 93 (M): C 173.454 173.454 175.049 -1.595 RESID 93 (M): CA 53.322 53.322 54.381 -1.059 RESID 93 (M): CB 36.570 36.570 36.841 -0.271 RESID 93 (M): H 9.187 9.187 8.676 0.511 RESID 94 (V): N 128.639 128.639 120.699 7.940 RESID 94 (V): HA 4.598 4.598 4.927 -0.329 RESID 94 (V): C 174.675 174.675 174.011 0.664 RESID 94 (V): CA 61.306 61.306 60.905 0.401 RESID 94 (V): CB 33.518 33.518 35.065 -1.547 RESID 94 (V): H 9.406 9.406 8.621 0.785 RESID 95 (A): N 132.577 132.577 129.319 3.258 RESID 95 (A): HA 5.735 5.735 5.741 -0.006 RESID 95 (A): C 175.640 175.640 175.624 0.016 RESID 95 (A): CA 50.191 50.191 49.937 0.254 RESID 95 (A): CB 20.210 20.210 22.099 -1.889 RESID 95 (A): H 10.008 10.008 9.300 0.708 RESID 96 (H): N 119.077 119.077 119.330 -0.253 RESID 96 (H): HA 5.347 5.347 4.900 0.447 RESID 96 (H): C 171.543 171.543 173.242 -1.699 RESID 96 (H): CA 53.870 53.870 54.902 -1.032 RESID 96 (H): CB 32.578 32.578 32.113 0.465 RESID 96 (H): H 8.972 8.972 8.115 0.857 RESID 97 (D): N 115.983 115.983 120.924 -4.941 RESID 97 (D): HA 4.695 4.695 4.251 0.444 RESID 97 (D): C 178.064 178.064 175.155 2.909 RESID 97 (D): CA 53.635 53.635 55.652 -2.017 RESID 97 (D): CB 40.249 40.249 40.763 -0.514 RESID 97 (D): H 10.517 10.517 8.174 2.343 RESID 98 (E): N 127.233 127.233 126.776 0.457 RESID 98 (E): HA 5.155 5.155 4.512 0.643 RESID 98 (E): C 174.932 174.932 176.339 -1.407 RESID 98 (E): CA 53.635 53.635 55.173 -1.538 RESID 98 (E): CB 33.439 33.439 32.185 1.254 RESID 98 (E): H 9.194 9.194 7.777 1.417 RESID 99 (L): N 132.858 132.858 124.537 8.321 RESID 99 (L): HA 4.626 4.626 4.332 0.294 RESID 99 (L): C 178.128 178.128 177.205 0.923 RESID 99 (L): CA 57.001 57.001 55.644 1.357 RESID 99 (L): CB 44.555 44.555 41.250 3.305 RESID 99 (L): H 8.692 8.692 8.731 -0.039 RESID 100 (D): N 113.733 113.733 120.133 -6.400 RESID 100 (D): HA 4.611 4.611 4.457 0.154 RESID 100 (D): C 175.276 175.276 176.188 -0.912 RESID 100 (D): CA 54.966 54.966 56.115 -1.149 RESID 100 (D): CB 40.876 40.876 41.094 -0.218 RESID 100 (D): H 9.191 9.191 8.329 0.863 RESID 101 (L): N 119.932 119.932 121.057 -1.125 RESID 101 (L): HA 4.801 4.801 4.857 -0.056 RESID 101 (L): C 172.522 172.522 174.799 -2.277 RESID 101 (L): CA 51.365 51.365 51.823 -0.458 RESID 101 (L): CB 45.338 45.338 42.625 2.713 RESID 101 (L): H 7.427 7.427 7.382 0.045 RESID 103 (P): HA 4.481 4.481 4.361 0.120 RESID 103 (P): C 178.429 178.429 176.987 1.442 RESID 103 (P): CA 62.922 62.922 62.865 0.057 RESID 103 (P): CB 31.422 31.422 31.095 0.327 RESID 104 (G): N 113.733 113.733 113.880 -0.147 RESID 104 (G): C 172.144 172.144 172.722 -0.578 RESID 104 (G): CA 45.964 45.964 45.325 0.639 RESID 104 (G): H 9.826 9.826 9.011 0.815 RESID 105 (V): N 116.265 116.265 114.105 2.160 RESID 105 (V): HA 4.704 4.704 5.060 -0.356 RESID 105 (V): C 174.654 174.654 173.422 1.232 RESID 105 (V): CA 60.523 60.523 59.025 1.498 RESID 105 (V): CB 34.927 34.927 34.491 0.436 RESID 105 (V): H 7.518 7.518 7.203 0.315 RESID 106 (A): N 129.764 129.764 127.695 2.069 RESID 106 (A): HA 5.415 5.415 5.377 0.038 RESID 106 (A): C 174.954 174.954 176.042 -1.088 RESID 106 (A): CA 51.521 51.521 50.201 1.320 RESID 106 (A): CB 23.733 23.733 22.131 1.602 RESID 106 (A): H 9.484 9.484 8.466 1.018 RESID 107 (K): N 113.733 113.733 121.053 -7.320 RESID 107 (K): HA 4.921 4.921 4.444 0.477 RESID 107 (K): C 176.262 176.262 174.569 1.693 RESID 107 (K): CA 54.574 54.574 54.939 -0.365 RESID 107 (K): CB 39.623 39.623 36.232 3.391 RESID 107 (K): H 8.184 8.184 7.955 0.229 RESID 108 (F): N 122.733 122.733 125.427 -2.694 RESID 108 (F): HA 6.021 6.021 4.679 1.342 RESID 108 (F): C 177.828 177.828 174.742 3.086 RESID 108 (F): CA 56.688 56.688 57.683 -0.995 RESID 108 (F): CB 42.128 42.128 41.165 0.963 RESID 108 (F): H 11.610 11.610 8.422 3.188 RESID 109 (K): N 122.733 122.733 128.363 -5.630 RESID 109 (K): HA 4.603 4.603 4.571 0.032 RESID 109 (K): C 173.152 173.152 174.041 -0.889 RESID 109 (K): CA 56.218 56.218 53.809 2.409 RESID 109 (K): CB 38.449 38.449 35.309 3.140 RESID 109 (K): H 9.275 9.275 8.015 1.260 RESID 110 (Q): N 126.952 126.952 127.684 -0.732 RESID 110 (Q): HA 4.126 4.126 4.203 -0.077 RESID 110 (Q): C 175.040 175.040 175.011 0.029 RESID 110 (Q): CA 55.891 55.891 55.318 0.573 RESID 110 (Q): CB 29.447 29.447 29.809 -0.362 RESID 110 (Q): H 8.910 8.910 8.812 0.098 RESID 111 (G): N 113.910 113.910 115.121 -1.211 RESID 111 (G): C 171.543 171.543 172.558 -1.015 RESID 111 (G): CA 44.633 44.633 44.548 0.085 RESID 111 (G): H 7.170 7.170 7.923 -0.753 RESID 112 (G): N 102.365 102.365 109.656 -7.291 RESID 112 (G): C 174.954 174.954 173.934 1.020 RESID 112 (G): CA 43.381 43.381 44.416 -1.035 RESID 112 (G): H 7.634 7.634 8.318 -0.684 RESID 113 (G): N 104.247 104.247 106.907 -2.660 RESID 113 (G): C 174.737 174.737 173.528 1.209 RESID 113 (G): CA 44.405 44.405 45.081 -0.677 RESID 113 (G): H 8.109 8.109 8.258 -0.149 RESID 114 (H): N 114.133 114.133 116.637 -2.504 RESID 114 (H): HA 4.521 4.521 4.702 -0.181 RESID 114 (H): CA 55.197 55.197 55.316 -0.119 RESID 114 (H): CB 31.659 31.659 29.913 1.746 RESID 114 (H): H 7.472 7.472 7.920 -0.448 RESID 115 (G): N 111.756 111.756 110.557 1.199 RESID 115 (G): C 175.298 175.298 174.654 0.644 RESID 115 (G): CA 46.908 46.908 44.691 2.217 RESID 115 (G): H 8.472 8.472 8.915 -0.443 RESID 116 (G): N 112.890 112.890 109.648 3.242 RESID 116 (G): C 174.010 174.010 173.383 0.627 RESID 116 (G): CA 44.718 44.718 45.697 -0.979 RESID 116 (G): H 11.124 11.124 8.163 2.961 RESID 117 (H): N 124.702 124.702 119.329 5.373 RESID 117 (H): HA 4.534 4.534 4.715 -0.181 RESID 117 (H): C 177.485 177.485 174.266 3.219 RESID 117 (H): CA 57.152 57.152 54.506 2.646 RESID 117 (H): CB 32.422 32.422 32.544 -0.122 RESID 117 (H): H 8.275 8.275 7.966 0.309 RESID 118 (N): HA 4.353 4.353 4.227 0.126 RESID 118 (N): C 178.751 178.751 177.203 1.548 RESID 118 (N): CA 56.610 56.610 56.338 0.272 RESID 118 (N): CB 38.214 38.214 38.093 0.121 RESID 119 (G): N 112.608 112.608 107.779 4.829 RESID 119 (G): C 177.163 177.163 176.004 1.159 RESID 119 (G): CA 47.373 47.373 46.856 0.517 RESID 119 (G): H 9.608 9.608 7.328 2.280 RESID 120 (L): N 125.827 125.827 121.546 4.281 RESID 120 (L): HA 3.973 3.973 4.359 -0.386 RESID 120 (L): C 178.729 178.729 178.903 -0.174 RESID 120 (L): CA 57.940 57.940 56.103 1.837 RESID 120 (L): CB 42.833 42.833 40.790 2.043 RESID 120 (L): H 8.199 8.199 7.650 0.549 RESID 121 (K): N 119.921 119.921 120.037 -0.116 RESID 121 (K): HA 3.681 3.681 4.000 -0.319 RESID 121 (K): C 178.708 178.708 178.791 -0.083 RESID 121 (K): CA 60.837 60.837 58.847 1.990 RESID 121 (K): CB 33.204 33.204 32.051 1.153 RESID 121 (K): H 8.760 8.760 8.461 0.299 RESID 122 (D): N 117.389 117.389 118.637 -1.248 RESID 122 (D): HA 4.550 4.550 4.365 0.185 RESID 122 (D): C 178.107 178.107 178.325 -0.218 RESID 122 (D): CA 58.175 58.175 57.802 0.373 RESID 122 (D): CB 43.694 43.694 40.812 2.882 RESID 122 (D): H 7.245 7.245 8.337 -1.092 RESID 123 (T): N 116.546 116.546 113.871 2.675 RESID 123 (T): HA 3.830 3.830 3.962 -0.132 RESID 123 (T): C 174.696 174.696 176.704 -2.008 RESID 123 (T): CA 69.447 69.447 66.250 3.197 RESID 123 (T): CB 67.803 67.803 68.332 -0.529 RESID 123 (T): H 7.639 7.639 8.011 -0.372 RESID 124 (I): N 118.736 118.736 122.424 -3.688 RESID 124 (I): HA 4.393 4.393 3.778 0.615 RESID 124 (I): C 179.051 179.051 178.339 0.712 RESID 124 (I): CA 65.453 65.453 61.502 3.951 RESID 124 (I): CB 39.578 39.578 36.248 3.330 RESID 124 (I): H 8.078 8.078 7.267 0.811 RESID 125 (S): N 110.921 110.921 116.120 -5.199 RESID 125 (S): HA 4.177 4.177 4.122 0.056 RESID 125 (S): C 178.729 178.729 176.306 2.423 RESID 125 (S): CA 61.619 61.619 61.431 0.188 RESID 125 (S): CB 63.263 63.263 62.974 0.289 RESID 125 (S): H 7.397 7.397 8.427 -1.030 RESID 126 (K): N 119.572 119.572 119.737 -0.165 RESID 126 (K): HA 4.247 4.247 4.250 -0.003 RESID 126 (K): C 178.407 178.407 177.446 0.961 RESID 126 (K): CA 58.019 58.019 57.233 0.786 RESID 126 (K): CB 31.874 31.874 32.509 -0.635 RESID 126 (K): H 8.457 8.457 7.814 0.643 RESID 127 (L): N 119.633 119.633 116.298 3.335 RESID 127 (L): HA 4.565 4.565 4.360 0.205 RESID 127 (L): C 176.542 176.542 176.789 -0.247 RESID 127 (L): CA 54.291 54.291 55.219 -0.928 RESID 127 (L): CB 40.451 40.451 42.901 -2.450 RESID 127 (L): H 7.753 7.753 7.667 0.086 RESID 128 (G): N 107.827 107.827 106.690 1.137 RESID 128 (G): C 179.094 179.094 173.101 5.993 RESID 128 (G): CA 46.903 46.903 44.303 2.600 RESID 128 (G): H 7.773 7.773 7.834 -0.061 RESID 129 (N): N 115.879 115.879 118.617 -2.738 RESID 129 (N): HA 4.352 4.352 4.542 -0.190 RESID 129 (N): C 175.028 175.028 174.680 0.348 RESID 129 (N): CA 54.261 54.261 53.004 1.257 RESID 129 (N): CB 37.040 37.040 38.236 -1.196 RESID 129 (N): H 8.246 8.246 8.616 -0.370 RESID 131 (K): HA 4.694 4.694 4.648 0.046 RESID 131 (K): C 178.450 178.450 175.662 2.788 RESID 131 (K): CA 56.554 56.554 56.457 0.097 RESID 131 (K): CB 33.204 33.204 30.015 3.188 RESID 132 (E): N 119.297 119.297 119.606 -0.309 RESID 132 (E): HA 3.873 3.873 4.152 -0.279 RESID 132 (E): C 175.318 175.318 175.320 -0.002 RESID 132 (E): CA 56.923 56.923 55.216 1.707 RESID 132 (E): CB 27.803 27.803 30.329 -2.526 RESID 132 (E): H 8.699 8.699 7.824 0.875 RESID 133 (F): N 114.296 114.296 117.145 -2.849 RESID 133 (F): HA 5.067 5.067 4.538 0.529 RESID 133 (F): C 177.785 177.785 174.739 3.046 RESID 133 (F): CA 55.201 55.201 55.606 -0.405 RESID 133 (F): CB 40.249 40.249 38.978 1.271 RESID 133 (F): H 6.669 6.669 7.396 -0.727 RESID 134 (Y): N 121.046 121.046 119.949 1.097 RESID 134 (Y): HA 4.973 4.973 5.253 -0.280 RESID 134 (Y): C 176.219 176.219 175.612 0.607 RESID 134 (Y): CA 59.506 59.506 56.584 2.922 RESID 134 (Y): CB 41.658 41.658 40.365 1.293 RESID 134 (Y): H 9.230 9.230 8.058 1.172 RESID 135 (R): N 119.639 119.639 119.893 -0.254 RESID 135 (R): HA 5.908 5.908 5.334 0.574 RESID 135 (R): C 174.353 174.353 174.482 -0.129 RESID 135 (R): CA 54.758 54.758 54.829 -0.071 RESID 135 (R): CB 32.187 32.187 33.292 -1.105 RESID 135 (R): H 9.896 9.896 8.807 1.089 RESID 136 (L): N 126.108 126.108 121.270 4.838 RESID 136 (L): HA 4.858 4.858 5.365 -0.507 RESID 136 (L): C 173.131 173.131 176.077 -2.946 RESID 136 (L): CA 54.731 54.731 53.457 1.274 RESID 136 (L): CB 42.989 42.989 43.214 -0.225 RESID 136 (L): H 8.601 8.601 8.925 -0.324 RESID 137 (R): N 124.421 124.421 123.668 0.753 RESID 137 (R): HA 3.540 3.540 4.645 -1.105 RESID 137 (R): C 174.010 174.010 174.672 -0.662 RESID 137 (R): CA 54.484 54.484 54.119 0.365 RESID 137 (R): CB 32.265 32.265 32.510 -0.245 RESID 137 (R): H 9.230 9.230 8.535 0.695 RESID 138 (L): N 125.827 125.827 123.990 1.837 RESID 138 (L): HA 4.449 4.449 4.695 -0.246 RESID 138 (L): C 175.940 175.940 176.422 -0.482 RESID 138 (L): CA 53.870 53.870 53.392 0.478 RESID 138 (L): CB 41.580 41.580 43.203 -1.623 RESID 138 (L): H 8.640 8.640 7.928 0.712 RESID 139 (G): N 113.171 113.171 112.087 1.084 RESID 139 (G): C 174.353 174.353 174.173 0.180 RESID 139 (G): CA 48.782 48.782 44.993 3.789 RESID 139 (G): H 8.578 8.578 8.991 -0.413 RESID 140 (I): N 112.046 112.046 121.197 -9.151 RESID 140 (I): HA 4.761 4.761 4.593 0.168 RESID 140 (I): C 178.707 178.707 174.795 3.912 RESID 140 (I): CA 60.837 60.837 58.887 1.950 RESID 140 (I): CB 42.050 42.050 38.184 3.866 RESID 140 (I): H 8.125 8.125 7.845 0.280 RESID 141 (G): N 116.265 116.265 110.373 5.892 RESID 141 (G): C 167.232 167.232 172.999 -5.767 RESID 141 (G): CA 45.416 45.416 44.241 1.175 RESID 141 (G): H 9.411 9.411 7.692 1.719 RESID 142 (H): N 113.452 113.452 120.967 -7.515 RESID 142 (H): HA 4.365 4.365 4.863 -0.498 RESID 142 (H): C 175.640 175.640 173.062 2.578 RESID 142 (H): CA 53.087 53.087 52.020 1.067 RESID 142 (H): CB 34.613 34.613 29.914 4.699 RESID 142 (H): H 7.578 7.578 7.919 -0.341 RESID 143 (P): HA 4.623 4.623 4.276 0.347 RESID 143 (P): C 176.842 176.842 176.227 0.615 RESID 143 (P): CA 62.922 62.922 63.729 -0.807 RESID 143 (P): CB 32.828 32.828 30.883 1.945 RESID 144 (G): N 106.468 106.468 110.420 -3.952 RESID 144 (G): C 173.411 173.411 172.944 0.467 RESID 144 (G): CA 45.221 45.221 44.025 1.196 RESID 144 (G): H 8.133 8.133 7.989 0.144 RESID 145 (H): N 117.271 117.271 119.125 -1.854 RESID 145 (H): HA 4.534 4.534 4.727 -0.193 RESID 145 (H): C 176.636 176.636 176.688 -0.052 RESID 145 (H): CA 57.079 57.079 55.697 1.382 RESID 145 (H): CB 34.144 34.144 30.921 3.224 RESID 145 (H): H 7.067 7.067 8.562 -1.495 RESID 146 (K): HA 4.242 4.242 3.973 0.269 RESID 146 (K): C 178.429 178.429 178.187 0.242 RESID 146 (K): CA 59.547 59.547 60.302 -0.755 RESID 146 (K): CB 32.266 32.266 32.525 -0.259 RESID 147 (D): N 122.171 122.171 117.649 4.522 RESID 147 (D): HA 4.637 4.637 4.591 0.046 RESID 147 (D): C 177.442 177.442 177.341 0.101 RESID 147 (D): CA 56.140 56.140 56.432 -0.292 RESID 147 (D): CB 40.093 40.093 40.742 -0.649 RESID 147 (D): H 10.805 10.805 8.834 1.971 RESID 148 (K): N 116.546 116.546 117.848 -1.302 RESID 148 (K): HA 4.514 4.514 4.685 -0.171 RESID 148 (K): C 177.163 177.163 176.415 0.748 RESID 148 (K): CA 55.827 55.827 54.525 1.302 RESID 148 (K): CB 34.613 34.613 32.490 2.123 RESID 148 (K): H 7.775 7.775 8.007 -0.232 RESID 149 (V): N 121.046 121.046 121.821 -0.775 RESID 149 (V): HA 3.245 3.245 3.482 -0.237 RESID 149 (V): C 176.241 176.241 176.146 0.095 RESID 149 (V): CA 68.195 68.195 66.300 1.895 RESID 149 (V): CB 32.109 32.109 31.905 0.204 RESID 149 (V): H 7.366 7.366 7.434 -0.068 RESID 150 (A): N 121.889 121.889 118.833 3.056 RESID 150 (A): HA 4.049 4.049 3.859 0.190 RESID 150 (A): C 180.016 180.016 178.784 1.232 RESID 150 (A): CA 55.827 55.827 53.663 2.164 RESID 150 (A): CB 17.627 17.627 18.089 -0.462 RESID 150 (A): H 8.675 8.675 8.540 0.135 RESID 151 (G): N 102.202 102.202 107.601 -5.399 RESID 151 (G): C 175.919 175.919 175.419 0.500 RESID 151 (G): CA 45.964 45.964 47.082 -1.118 RESID 151 (G): H 8.366 8.366 7.732 0.634 RESID 152 (Y): N 123.296 123.296 117.468 5.828 RESID 152 (Y): HA 4.231 4.231 4.578 -0.347 RESID 152 (Y): C 179.694 179.694 177.124 2.570 RESID 152 (Y): CA 61.385 61.385 58.573 2.812 RESID 152 (Y): CB 40.484 40.484 37.907 2.577 RESID 152 (Y): H 7.942 7.942 7.182 0.760 RESID 153 (V): N 112.890 112.890 118.831 -5.941 RESID 153 (V): HA 4.028 4.028 3.855 0.173 RESID 153 (V): C 175.620 175.620 176.132 -0.512 RESID 153 (V): CA 65.142 65.142 65.067 0.076 RESID 153 (V): CB 31.091 31.091 32.090 -0.999 RESID 153 (V): H 8.618 8.618 7.044 1.574 RESID 154 (L): N 117.108 117.108 110.059 7.049 RESID 154 (L): HA 4.717 4.717 4.837 -0.120 RESID 154 (L): C 175.297 175.297 176.423 -1.126 RESID 154 (L): CA 53.948 53.948 53.618 0.330 RESID 154 (L): CB 40.641 40.641 41.844 -1.204 RESID 154 (L): H 6.897 6.897 7.403 -0.506 RESID 155 (G): N 107.827 107.827 108.552 -0.725 RESID 155 (G): C 171.844 171.844 173.307 -1.463 RESID 155 (G): CA 43.615 43.615 44.128 -0.513 RESID 155 (G): H 7.351 7.351 7.572 -0.221 RESID 156 (K): N 118.233 118.233 120.140 -1.907 RESID 156 (K): HA 4.656 4.656 4.184 0.472 RESID 156 (K): C 176.541 176.541 176.466 0.075 RESID 156 (K): CA 54.887 54.887 56.217 -1.330 RESID 156 (K): CB 33.518 33.518 32.122 1.396 RESID 156 (K): H 8.154 8.154 8.402 -0.248 RESID 157 (A): N 130.608 130.608 130.106 0.502 RESID 157 (A): HA 4.394 4.394 4.702 -0.308 RESID 157 (A): C 175.876 175.876 175.668 0.208 RESID 157 (A): CA 50.895 50.895 49.598 1.297 RESID 157 (A): CB 17.784 17.784 18.913 -1.129 RESID 157 (A): H 9.777 9.777 8.174 1.603 RESID 158 (P): HA 4.516 4.516 4.557 -0.041 RESID 158 (P): C 176.532 176.532 176.964 -0.432 RESID 158 (P): CA 62.167 62.167 62.142 0.024 RESID 158 (P): CB 32.343 32.343 32.448 -0.105 RESID 159 (A): N 123.733 123.733 123.409 0.324 RESID 159 (A): HA 4.044 4.044 4.037 0.007 RESID 159 (A): C 179.706 179.706 179.706 0.000 RESID 159 (A): CA 56.766 56.766 55.347 1.419 RESID 159 (A): CB 18.879 18.879 18.416 0.463 RESID 159 (A): H 8.575 8.575 8.627 -0.052 RESID 160 (K): N 116.796 116.796 116.720 0.076 RESID 160 (K): HA 4.157 4.157 4.044 0.113 RESID 160 (K): C 179.115 179.115 178.055 1.060 RESID 160 (K): CA 58.958 58.958 59.204 -0.246 RESID 160 (K): CB 31.561 31.561 32.127 -0.566 RESID 160 (K): H 8.883 8.883 8.376 0.507 RESID 161 (E): N 118.514 118.514 117.699 0.815 RESID 161 (E): HA 4.114 4.114 4.272 -0.158 RESID 161 (E): C 178.707 178.707 178.524 0.183 RESID 161 (E): CA 59.349 59.349 58.332 1.017 RESID 161 (E): CB 31.247 31.247 30.307 0.940 RESID 161 (E): H 6.988 6.988 7.596 -0.608 RESID 162 (Q): N 120.202 120.202 118.675 1.527 RESID 162 (Q): HA 3.700 3.700 3.926 -0.226 RESID 162 (Q): C 177.184 177.184 178.027 -0.843 RESID 162 (Q): CA 58.019 58.019 58.369 -0.350 RESID 162 (Q): CB 28.273 28.273 28.108 0.165 RESID 162 (Q): H 8.988 8.988 8.550 0.438 RESID 163 (E): N 117.952 117.952 119.264 -1.312 RESID 163 (E): HA 4.140 4.140 4.031 0.109 RESID 163 (E): C 180.273 180.273 178.905 1.368 RESID 163 (E): CA 59.897 59.897 59.152 0.745 RESID 163 (E): CB 29.760 29.760 29.009 0.751 RESID 163 (E): H 8.063 8.063 8.136 -0.073 RESID 164 (C): N 118.796 118.796 115.610 3.186 RESID 164 (C): HA 4.140 4.140 4.382 -0.242 RESID 164 (C): C 176.562 176.562 176.393 0.169 RESID 164 (C): CA 63.420 63.420 60.681 2.739 RESID 164 (C): CB 26.316 26.316 27.497 -1.181 RESID 164 (C): H 7.306 7.306 8.119 -0.813 RESID 165 (L): N 121.327 121.327 124.305 -2.978 RESID 165 (L): HA 4.297 4.297 3.954 0.343 RESID 165 (L): C 179.029 179.029 177.966 1.063 RESID 165 (L): CA 58.410 58.410 58.009 0.401 RESID 165 (L): CB 42.285 42.285 41.484 0.801 RESID 165 (L): H 8.357 8.357 7.575 0.782 RESID 166 (D): N 119.358 119.358 118.547 0.811 RESID 166 (D): HA 4.231 4.231 4.169 0.062 RESID 166 (D): C 179.029 179.029 178.190 0.839 RESID 166 (D): CA 57.392 57.392 57.255 0.137 RESID 166 (D): CB 39.701 39.701 40.885 -1.184 RESID 166 (D): H 9.169 9.169 7.740 1.429 RESID 167 (A): N 122.171 122.171 121.742 0.429 RESID 167 (A): HA 4.322 4.322 4.137 0.185 RESID 167 (A): C 180.616 180.616 179.276 1.340 RESID 167 (A): CA 54.966 54.966 55.109 -0.143 RESID 167 (A): CB 18.488 18.488 18.336 0.152 RESID 167 (A): H 7.745 7.745 7.536 0.209 RESID 168 (A): N 122.452 122.452 120.958 1.494 RESID 168 (A): HA 4.064 4.064 4.542 -0.478 RESID 168 (A): C 180.917 180.917 179.580 1.337 RESID 168 (A): CA 55.435 55.435 54.466 0.969 RESID 168 (A): CB 17.705 17.705 18.313 -0.608 RESID 168 (A): H 8.164 8.164 7.692 0.472 RESID 169 (V): N 124.702 124.702 119.295 5.407 RESID 169 (V): HA 3.442 3.442 3.558 -0.116 RESID 169 (V): C 177.442 177.442 177.141 0.301 RESID 169 (V): CA 67.725 67.725 66.847 0.878 RESID 169 (V): CB 31.639 31.639 31.629 0.010 RESID 169 (V): H 9.052 9.052 7.416 1.636 RESID 170 (D): N 119.358 119.358 120.824 -1.466 RESID 170 (D): HA 4.235 4.235 4.261 -0.026 RESID 170 (D): C 178.750 178.750 178.287 0.463 RESID 170 (D): CA 57.862 57.862 57.917 -0.055 RESID 170 (D): CB 40.719 40.719 41.105 -0.386 RESID 170 (D): H 8.139 8.139 7.908 0.231 RESID 171 (E): N 119.639 119.639 118.205 1.434 RESID 171 (E): HA 4.142 4.142 3.806 0.336 RESID 171 (E): C 179.050 179.050 178.916 0.134 RESID 171 (E): CA 58.175 58.175 58.958 -0.783 RESID 171 (E): CB 28.116 28.116 28.782 -0.666 RESID 171 (E): H 7.821 7.821 7.806 0.015 RESID 172 (S): N 119.251 119.251 116.499 2.752 RESID 172 (S): HA 3.818 3.818 4.192 -0.374 RESID 172 (S): C 175.919 175.919 176.901 -0.982 RESID 172 (S): CA 64.594 64.594 62.187 2.407 RESID 172 (S): CB 62.794 62.794 63.180 -0.386 RESID 172 (S): H 8.457 8.457 7.621 0.836 RESID 173 (V): N 121.889 121.889 118.098 3.791 RESID 173 (V): HA 3.462 3.462 3.795 -0.333 RESID 173 (V): C 178.407 178.407 176.957 1.450 RESID 173 (V): CA 67.803 67.803 65.293 2.510 RESID 173 (V): CB 31.404 31.404 30.967 0.437 RESID 173 (V): H 8.316 8.316 7.847 0.469 RESID 174 (R): N 118.796 118.796 120.625 -1.829 RESID 174 (R): HA 4.132 4.132 4.195 -0.063 RESID 174 (R): C 180.938 180.938 178.306 2.632 RESID 174 (R): CA 59.506 59.506 57.616 1.890 RESID 174 (R): CB 30.073 30.073 29.120 0.953 RESID 174 (R): H 7.669 7.669 7.591 0.078 RESID 175 (C): N 117.070 117.070 117.769 -0.699 RESID 175 (C): HA 4.327 4.327 4.201 0.126 RESID 175 (C): C 176.541 176.541 176.599 -0.058 RESID 175 (C): CA 64.437 64.437 60.901 3.536 RESID 175 (C): CB 27.255 27.255 26.235 1.020 RESID 175 (C): H 8.649 8.649 7.739 0.910 RESID 176 (L): N 125.264 125.264 121.130 4.134 RESID 176 (L): HA 4.080 4.080 3.906 0.174 RESID 176 (L): C 178.450 178.450 179.226 -0.776 RESID 176 (L): CA 57.862 57.862 57.490 0.372 RESID 176 (L): CB 41.893 41.893 41.092 0.802 RESID 176 (L): H 8.699 8.699 7.490 1.209 RESID 177 (E): N 118.260 118.260 119.653 -1.393 RESID 177 (E): HA 3.761 3.761 3.997 -0.236 RESID 177 (E): C 179.029 179.029 178.669 0.360 RESID 177 (E): CA 60.523 60.523 59.207 1.316 RESID 177 (E): CB 29.212 29.212 29.758 -0.545 RESID 177 (E): H 7.533 7.533 7.543 -0.010 RESID 178 (I): N 118.788 118.788 119.634 -0.846 RESID 178 (I): HA 3.677 3.677 3.851 -0.174 RESID 178 (I): C 177.785 177.785 178.635 -0.850 RESID 178 (I): CA 65.142 65.142 62.800 2.342 RESID 178 (I): CB 38.527 38.527 37.079 1.448 RESID 178 (I): H 7.384 7.384 7.517 -0.133 RESID 179 (L): N 123.577 123.577 120.817 2.760 RESID 179 (L): HA 3.700 3.700 3.814 -0.114 RESID 179 (L): C 178.129 178.129 178.182 -0.053 RESID 179 (L): CA 58.645 58.645 58.406 0.239 RESID 179 (L): CB 41.893 41.893 41.896 -0.003 RESID 179 (L): H 8.503 8.503 8.293 0.210 RESID 180 (M): N 113.171 113.171 113.609 -0.438 RESID 180 (M): HA 4.186 4.186 4.268 -0.082 RESID 180 (M): C 176.498 176.498 177.688 -1.190 RESID 180 (M): CA 55.905 55.905 58.062 -2.157 RESID 180 (M): CB 31.013 31.013 32.827 -1.814 RESID 180 (M): H 7.139 7.139 7.399 -0.260 RESID 181 (K): N 117.952 117.952 114.720 3.232 RESID 181 (K): HA 4.273 4.273 4.443 -0.170 RESID 181 (K): C 176.542 176.542 177.572 -1.030 RESID 181 (K): CA 58.723 58.723 57.119 1.604 RESID 181 (K): CB 34.927 34.927 33.097 1.830 RESID 181 (K): H 7.665 7.665 7.431 0.234 RESID 182 (D): N 116.827 116.827 118.411 -1.584 RESID 182 (D): HA 4.920 4.920 4.767 0.153 RESID 182 (D): C 177.485 177.485 176.292 1.193 RESID 182 (D): CA 54.887 54.887 54.493 0.394 RESID 182 (D): CB 44.790 44.790 42.541 2.249 RESID 182 (D): H 9.191 9.191 8.198 0.993 RESID 183 (G): N 110.358 110.358 108.165 2.193 RESID 183 (G): C 173.410 173.410 174.649 -1.239 RESID 183 (G): CA 44.641 44.641 44.440 0.201 RESID 183 (G): H 7.745 7.745 7.759 -0.014 RESID 184 (L): N 118.796 118.796 119.107 -0.311 RESID 184 (L): HA 3.700 3.700 4.187 -0.487 RESID 184 (L): C 177.506 177.506 177.947 -0.441 RESID 184 (L): CA 58.410 58.410 57.103 1.307 RESID 184 (L): CB 42.206 42.206 41.397 0.809 RESID 184 (L): H 8.381 8.381 8.536 -0.155 RESID 185 (T): N 115.421 115.421 112.250 3.171 RESID 185 (T): HA 3.819 3.819 3.922 -0.103 RESID 185 (T): C 176.520 176.520 176.464 0.056 RESID 185 (T): CA 67.021 67.021 65.991 1.030 RESID 185 (T): CB 68.351 68.351 68.038 0.313 RESID 185 (T): H 8.336 8.336 8.339 -0.003 RESID 186 (K): N 120.202 120.202 121.761 -1.559 RESID 186 (K): HA 3.958 3.958 4.046 -0.088 RESID 186 (K): C 179.329 179.329 178.453 0.876 RESID 186 (K): CA 59.547 59.547 59.088 0.459 RESID 186 (K): CB 32.343 32.343 31.726 0.617 RESID 186 (K): H 8.237 8.237 7.482 0.755 RESID 187 (A): N 121.889 121.889 121.421 0.468 RESID 187 (A): HA 3.913 3.913 4.120 -0.207 RESID 187 (A): C 178.772 178.772 179.915 -1.143 RESID 187 (A): CA 55.905 55.905 54.867 1.038 RESID 187 (A): CB 19.584 19.584 18.095 1.489 RESID 187 (A): H 7.566 7.566 7.487 0.079 RESID 188 (Q): N 117.952 117.952 118.463 -0.511 RESID 188 (Q): HA 3.809 3.809 3.971 -0.162 RESID 188 (Q): C 176.863 176.863 178.674 -1.811 RESID 188 (Q): CA 59.036 59.036 58.994 0.042 RESID 188 (Q): CB 29.056 29.056 28.131 0.925 RESID 188 (Q): H 9.125 9.125 8.613 0.512 RESID 189 (N): N 117.100 117.100 117.476 -0.376 RESID 189 (N): HA 4.426 4.426 4.370 0.056 RESID 189 (N): C 177.463 177.463 177.308 0.155 RESID 189 (N): CA 55.670 55.670 56.389 -0.719 RESID 189 (N): CB 37.979 37.979 38.546 -0.567 RESID 189 (N): H 8.275 8.275 7.747 0.528 RESID 190 (R): N 117.389 117.389 119.460 -2.071 RESID 190 (R): HA 4.495 4.495 4.225 0.270 RESID 190 (R): C 178.428 178.428 179.121 -0.693 RESID 190 (R): CA 59.036 59.036 58.119 0.917 RESID 190 (R): CB 29.760 29.760 30.191 -0.431 RESID 190 (R): H 7.230 7.230 7.449 -0.219 RESID 191 (L): N 122.155 122.155 121.806 0.349 RESID 191 (L): HA 4.140 4.140 4.149 -0.009 RESID 191 (L): C 179.373 179.373 178.992 0.381 RESID 191 (L): CA 58.645 58.645 57.630 1.014 RESID 191 (L): CB 41.502 41.502 42.293 -0.791 RESID 191 (L): H 8.624 8.624 8.704 -0.080 RESID 192 (H): N 113.452 113.452 113.694 -0.242 RESID 192 (H): HA 5.091 5.091 4.604 0.487 RESID 192 (H): C 177.163 177.163 175.671 1.492 RESID 192 (H): CA 57.001 57.001 57.574 -0.573 RESID 192 (H): CB 28.351 28.351 30.210 -1.859 RESID 192 (H): H 9.017 9.017 8.300 0.717 RESID 193 (T): N 110.077 110.077 111.810 -1.733 RESID 193 (T): HA 4.499 4.499 4.439 0.060 RESID 193 (T): C 174.053 174.053 173.802 0.251 RESID 193 (T): CA 62.011 62.011 61.887 0.124 RESID 193 (T): CB 69.995 69.995 69.769 0.226 RESID 193 (T): H 7.632 7.632 7.398 0.234 RESID 194 (F): N 124.702 124.702 125.316 -0.614 RESID 194 (F): HA 4.449 4.449 4.569 -0.120 RESID 194 (F): C 175.640 175.640 173.430 2.210 RESID 194 (F): CA 59.271 59.271 57.747 1.524 RESID 194 (F): CB 39.858 39.858 40.369 -0.511 RESID 194 (F): H 7.722 7.722 7.629 0.093 RESID 195 (K): N 128.639 128.639 125.868 2.771 RESID 195 (K): HA 4.195 4.195 4.886 -0.691 RESID 195 (K): C 174.032 174.032 174.853 -0.821 RESID 195 (K): CA 56.453 56.453 53.581 2.872 RESID 195 (K): CB 34.927 34.927 35.097 -0.170 RESID 195 (K): H 7.615 7.615 7.679 -0.064 RESID 196 (A): N 129.483 129.483 125.456 4.027 RESID 196 (A): HA 4.279 4.279 4.137 0.142 RESID 196 (A): C 175.619 175.619 176.607 -0.988 RESID 196 (A): CA 52.148 52.148 52.624 -0.476 RESID 196 (A): CB 20.602 20.602 17.336 3.266 RESID 196 (A): H 8.324 8.324 8.543 -0.219 N HA C CA CB H RESID 3 (S): 4.298 -0.183 0.324 -0.400 0.579 0.004 RESID 4 (Q): 0.380 -0.310 0.455 0.106 0.113 0.247 RESID 5 (P): ----- -0.047 0.343 1.427 0.738 ----- RESID 6 (I): -10.603 0.400 -0.369 -3.147 -0.823 -0.418 RESID 7 (K): -2.356 0.401 -0.713 -1.874 3.747 1.433 RESID 8 (L): 10.999 -0.258 -3.145 -0.477 -0.355 0.041 RESID 9 (L): 10.602 0.114 -1.880 0.430 0.578 0.370 RESID 10 (V): 9.951 0.099 -0.750 -0.051 1.302 0.220 RESID 11 (G): 4.637 ----- -1.610 1.359 ----- -0.003 RESID 12 (L): -6.122 -0.542 1.303 1.691 -2.013 -0.950 RESID 13 (A): -2.300 0.500 2.513 2.144 4.706 0.666 RESID 14 (N): -2.012 -0.419 -1.511 -1.239 2.669 0.629 RESID 17 (P): ----- 0.163 0.918 0.450 -0.262 ----- RESID 18 (E): 2.215 0.048 -0.244 -0.006 -0.413 1.087 RESID 19 (Y): -1.214 -1.088 0.222 -0.133 1.167 -0.140 RESID 20 (A): 2.484 0.009 -0.428 2.094 0.829 -0.877 RESID 21 (K): -3.275 0.382 0.682 -1.702 1.700 1.137 RESID 22 (T): -2.553 -0.100 1.263 1.329 1.367 -0.105 RESID 23 (R): -0.700 0.097 -0.585 3.829 1.254 -0.209 RESID 24 (H): -3.301 -1.020 -1.440 -2.296 0.937 -0.085 RESID 25 (N): -2.913 -0.030 0.130 0.150 -0.398 -0.313 RESID 26 (A): -3.350 0.784 -0.389 -1.078 0.057 -0.799 RESID 27 (G): -4.546 ----- 0.981 0.259 ----- 0.891 RESID 28 (A): -0.761 -0.220 0.422 1.668 -0.005 -0.231 RESID 29 (W): -2.886 0.333 1.698 -3.485 -1.175 -0.916 RESID 30 (V): 0.933 -0.306 -0.945 0.330 1.156 -0.258 RESID 31 (V): 2.710 -0.623 -0.548 1.820 0.128 -0.119 RESID 32 (E): -1.497 -0.170 1.383 1.072 0.808 0.750 RESID 33 (E): -1.152 0.453 -0.708 -0.430 -0.093 0.450 RESID 34 (L): 1.029 0.156 -0.698 0.375 1.010 0.667 RESID 35 (A): -3.256 -0.125 -0.422 0.617 -1.162 0.585 RESID 36 (R): 0.659 -0.100 2.765 1.722 0.458 0.542 RESID 37 (I): -0.659 -0.174 -0.386 0.688 0.160 0.139 RESID 38 (H): -0.334 -0.101 -1.436 0.015 -1.105 -0.446 RESID 39 (N): 1.550 -0.108 0.244 1.012 0.102 0.059 RESID 40 (V): 2.805 0.098 -0.606 -1.171 0.977 1.070 RESID 41 (T): 0.009 -0.133 -0.174 -0.641 0.903 0.091 RESID 42 (L): -0.217 -0.035 -0.893 -0.130 1.108 0.228 RESID 43 (K): -3.135 0.001 0.181 -0.375 2.065 -0.343 RESID 44 (N): -1.355 -0.221 -0.334 1.010 -0.440 0.033 RESID 45 (E): 6.050 -0.420 -1.404 0.295 1.076 -0.007 RESID 46 (P): ----- -0.480 -1.786 0.132 0.102 ----- RESID 47 (K): -0.654 -0.590 -3.194 -0.757 -0.992 0.030 RESID 48 (F): -1.320 0.252 -3.889 -2.430 -0.059 0.130 RESID 49 (F): -6.323 -0.305 1.678 -0.664 -1.618 -1.934 RESID 50 (G): 32.136 ----- -1.036 3.517 ----- -0.792 RESID 51 (L): -1.804 0.123 1.533 -0.565 0.097 0.094 RESID 52 (T): -6.078 0.007 -0.353 -0.523 0.639 0.132 RESID 53 (G): -3.062 ----- 0.077 0.578 ----- -1.241 RESID 54 (R): -0.015 -0.202 -1.511 0.256 0.942 0.103 RESID 55 (L): -1.503 0.222 -1.380 0.520 0.520 -0.199 RESID 56 (L): -2.571 0.342 0.129 -0.840 0.892 0.200 RESID 57 (I): -4.090 -0.069 0.062 -0.007 2.150 -0.289 RESID 58 (N): 0.527 0.072 0.048 -0.990 0.111 0.486 RESID 59 (S): -6.614 -0.672 -1.045 2.181 -3.091 0.364 RESID 60 (Q): -2.287 0.003 0.236 -0.458 0.117 0.286 RESID 61 (E): -3.649 0.120 -0.061 0.099 1.871 -0.147 RESID 62 (L): 4.527 -0.613 0.360 0.284 -0.575 0.102 RESID 63 (R): 0.939 -0.275 -0.048 1.138 -1.263 -1.206 RESID 64 (V): -7.375 0.423 0.933 -1.455 -0.754 -0.680 RESID 65 (L): -7.152 0.060 0.093 -0.116 1.302 -0.182 RESID 66 (I): 0.435 -0.150 0.423 1.707 0.007 0.014 RESID 67 (P): ----- -0.173 1.234 0.169 1.235 ----- RESID 68 (T): -1.094 0.286 -1.935 -4.809 -1.366 1.565 RESID 69 (T): -8.937 -0.436 2.680 0.416 2.597 -1.156 RESID 70 (F): -12.217 -0.147 3.379 3.118 0.127 -0.535 RESID 71 (M): 2.514 -0.165 2.263 0.339 -0.324 0.842 RESID 72 (N): 0.270 -0.425 -3.960 -0.306 -2.143 0.837 RESID 73 (L): -0.761 0.513 -0.337 -1.478 2.441 -0.450 RESID 74 (S): -3.415 -0.112 -1.152 1.607 3.847 -0.260 RESID 75 (G): -1.807 ----- -1.027 1.572 ----- 1.880 RESID 76 (K): -2.017 0.002 0.382 -0.051 0.687 0.210 RESID 77 (A): -0.823 -0.023 -1.931 0.091 2.057 -0.858 RESID 78 (I): -3.056 -0.494 -0.371 1.627 1.556 -0.295 RESID 79 (A): -5.633 0.076 0.165 -0.349 0.439 0.277 RESID 80 (A): -1.313 0.116 1.402 1.030 -0.028 -0.300 RESID 81 (L): -0.636 -0.490 0.253 1.639 1.276 0.695 RESID 82 (A): 1.724 0.030 1.523 1.215 -0.879 0.627 RESID 83 (N): -4.708 -0.008 0.017 -0.432 -0.403 1.077 RESID 84 (F): 1.843 -0.379 0.193 1.815 1.945 -0.804 RESID 85 (Y): -5.989 0.394 -0.847 -0.074 1.119 0.447 RESID 86 (Q): 5.571 0.007 -0.255 0.660 0.294 0.023 RESID 87 (I): 4.151 -0.165 -0.782 2.592 2.592 1.410 RESID 88 (K): 1.060 -0.759 ----- 1.190 -0.044 0.435 RESID 89 (P): ----- -0.208 -1.819 0.615 0.419 ----- RESID 90 (E): -6.744 0.000 -1.400 0.143 -0.004 0.437 RESID 91 (E): -0.780 0.184 0.893 -0.465 -0.470 -0.120 RESID 92 (I): 1.322 -0.479 -0.845 1.441 1.582 0.136 RESID 93 (M): -1.134 -0.256 -1.595 -1.059 -0.271 0.511 RESID 94 (V): 7.940 -0.329 0.664 0.401 -1.547 0.785 RESID 95 (A): 3.258 -0.006 0.016 0.254 -1.889 0.708 RESID 96 (H): -0.253 0.447 -1.699 -1.032 0.465 0.857 RESID 97 (D): -4.941 0.444 2.909 -2.017 -0.514 2.343 RESID 98 (E): 0.457 0.643 -1.407 -1.538 1.254 1.417 RESID 99 (L): 8.321 0.294 0.923 1.357 3.305 -0.039 RESID 100 (D): -6.400 0.154 -0.912 -1.149 -0.218 0.863 RESID 101 (L): -1.125 -0.056 -2.277 -0.458 2.713 0.045 RESID 103 (P): ----- 0.120 1.442 0.057 0.327 ----- RESID 104 (G): -0.147 ----- -0.578 0.639 ----- 0.815 RESID 105 (V): 2.160 -0.356 1.232 1.498 0.436 0.315 RESID 106 (A): 2.069 0.038 -1.088 1.320 1.602 1.018 RESID 107 (K): -7.320 0.477 1.693 -0.365 3.391 0.229 RESID 108 (F): -2.694 1.342 3.086 -0.995 0.963 3.188 RESID 109 (K): -5.630 0.032 -0.889 2.409 3.140 1.260 RESID 110 (Q): -0.732 -0.077 0.029 0.573 -0.362 0.098 RESID 111 (G): -1.211 ----- -1.015 0.085 ----- -0.753 RESID 112 (G): -7.291 ----- 1.020 -1.035 ----- -0.684 RESID 113 (G): -2.660 ----- 1.209 -0.677 ----- -0.149 RESID 114 (H): -2.504 -0.181 ----- -0.119 1.746 -0.448 RESID 115 (G): 1.199 ----- 0.644 2.217 ----- -0.443 RESID 116 (G): 3.242 ----- 0.627 -0.979 ----- 2.961 RESID 117 (H): 5.373 -0.181 3.219 2.646 -0.122 0.309 RESID 118 (N): ----- 0.126 1.548 0.272 0.121 ----- RESID 119 (G): 4.829 ----- 1.159 0.517 ----- 2.280 RESID 120 (L): 4.281 -0.386 -0.174 1.837 2.043 0.549 RESID 121 (K): -0.116 -0.319 -0.083 1.990 1.153 0.299 RESID 122 (D): -1.248 0.185 -0.218 0.373 2.882 -1.092 RESID 123 (T): 2.675 -0.132 -2.008 3.197 -0.529 -0.372 RESID 124 (I): -3.688 0.615 0.712 3.951 3.330 0.811 RESID 125 (S): -5.199 0.056 2.423 0.188 0.289 -1.030 RESID 126 (K): -0.165 -0.003 0.961 0.786 -0.635 0.643 RESID 127 (L): 3.335 0.205 -0.247 -0.928 -2.450 0.086 RESID 128 (G): 1.137 ----- 5.993 2.600 ----- -0.061 RESID 129 (N): -2.738 -0.190 0.348 1.257 -1.196 -0.370 RESID 131 (K): ----- 0.046 2.788 0.097 3.188 ----- RESID 132 (E): -0.309 -0.279 -0.002 1.707 -2.526 0.875 RESID 133 (F): -2.849 0.529 3.046 -0.405 1.271 -0.727 RESID 134 (Y): 1.097 -0.280 0.607 2.922 1.293 1.172 RESID 135 (R): -0.254 0.574 -0.129 -0.071 -1.105 1.089 RESID 136 (L): 4.838 -0.507 -2.946 1.274 -0.225 -0.324 RESID 137 (R): 0.753 -1.105 -0.662 0.365 -0.245 0.695 RESID 138 (L): 1.837 -0.246 -0.482 0.478 -1.623 0.712 RESID 139 (G): 1.084 ----- 0.180 3.789 ----- -0.413 RESID 140 (I): -9.151 0.168 3.912 1.950 3.866 0.280 RESID 141 (G): 5.892 ----- -5.767 1.175 ----- 1.719 RESID 142 (H): -7.515 -0.498 2.578 1.067 4.699 -0.341 RESID 143 (P): ----- 0.347 0.615 -0.807 1.945 ----- RESID 144 (G): -3.952 ----- 0.467 1.196 ----- 0.144 RESID 145 (H): -1.854 -0.193 -0.052 1.382 3.224 -1.495 RESID 146 (K): ----- 0.269 0.242 -0.755 -0.259 ----- RESID 147 (D): 4.522 0.046 0.101 -0.292 -0.649 1.971 RESID 148 (K): -1.302 -0.171 0.748 1.302 2.123 -0.232 RESID 149 (V): -0.775 -0.237 0.095 1.895 0.204 -0.068 RESID 150 (A): 3.056 0.190 1.232 2.164 -0.462 0.135 RESID 151 (G): -5.399 ----- 0.500 -1.118 ----- 0.634 RESID 152 (Y): 5.828 -0.347 2.570 2.812 2.577 0.760 RESID 153 (V): -5.941 0.173 -0.512 0.076 -0.999 1.574 RESID 154 (L): 7.049 -0.120 -1.126 0.330 -1.204 -0.506 RESID 155 (G): -0.725 ----- -1.463 -0.513 ----- -0.221 RESID 156 (K): -1.907 0.472 0.075 -1.330 1.396 -0.248 RESID 157 (A): 0.502 -0.308 0.208 1.297 -1.129 1.603 RESID 158 (P): ----- -0.041 -0.432 0.024 -0.105 ----- RESID 159 (A): 0.324 0.007 0.000 1.419 0.463 -0.052 RESID 160 (K): 0.076 0.113 1.060 -0.246 -0.566 0.507 RESID 161 (E): 0.815 -0.158 0.183 1.017 0.940 -0.608 RESID 162 (Q): 1.527 -0.226 -0.843 -0.350 0.165 0.438 RESID 163 (E): -1.312 0.109 1.368 0.745 0.751 -0.073 RESID 164 (C): 3.186 -0.242 0.169 2.739 -1.181 -0.813 RESID 165 (L): -2.978 0.343 1.063 0.401 0.801 0.782 RESID 166 (D): 0.811 0.062 0.839 0.137 -1.184 1.429 RESID 167 (A): 0.429 0.185 1.340 -0.143 0.152 0.209 RESID 168 (A): 1.494 -0.478 1.337 0.969 -0.608 0.472 RESID 169 (V): 5.407 -0.116 0.301 0.878 0.010 1.636 RESID 170 (D): -1.466 -0.026 0.463 -0.055 -0.386 0.231 RESID 171 (E): 1.434 0.336 0.134 -0.783 -0.666 0.015 RESID 172 (S): 2.752 -0.374 -0.982 2.407 -0.386 0.836 RESID 173 (V): 3.791 -0.333 1.450 2.510 0.437 0.469 RESID 174 (R): -1.829 -0.063 2.632 1.890 0.953 0.078 RESID 175 (C): -0.699 0.126 -0.058 3.536 1.020 0.910 RESID 176 (L): 4.134 0.174 -0.776 0.372 0.802 1.209 RESID 177 (E): -1.393 -0.236 0.360 1.316 -0.545 -0.010 RESID 178 (I): -0.846 -0.174 -0.850 2.342 1.448 -0.133 RESID 179 (L): 2.760 -0.114 -0.053 0.239 -0.003 0.210 RESID 180 (M): -0.438 -0.082 -1.190 -2.157 -1.814 -0.260 RESID 181 (K): 3.232 -0.170 -1.030 1.604 1.830 0.234 RESID 182 (D): -1.584 0.153 1.193 0.394 2.249 0.993 RESID 183 (G): 2.193 ----- -1.239 0.201 ----- -0.014 RESID 184 (L): -0.311 -0.487 -0.441 1.307 0.809 -0.155 RESID 185 (T): 3.171 -0.103 0.056 1.030 0.313 -0.003 RESID 186 (K): -1.559 -0.088 0.876 0.459 0.617 0.755 RESID 187 (A): 0.468 -0.207 -1.143 1.038 1.489 0.079 RESID 188 (Q): -0.511 -0.162 -1.811 0.042 0.925 0.512 RESID 189 (N): -0.376 0.056 0.155 -0.719 -0.567 0.528 RESID 190 (R): -2.071 0.270 -0.693 0.917 -0.431 -0.219 RESID 191 (L): 0.349 -0.009 0.381 1.014 -0.791 -0.080 RESID 192 (H): -0.242 0.487 1.492 -0.573 -1.859 0.717 RESID 193 (T): -1.733 0.060 0.251 0.124 0.226 0.234 RESID 194 (F): -0.614 -0.120 2.210 1.524 -0.511 0.093 RESID 195 (K): 2.771 -0.691 -0.821 2.872 -0.170 -0.064 RESID 196 (A): 4.027 0.142 -0.988 -0.476 3.266 -0.219 DATA CS_STAT_INFO N RMS: 4.503 ppm Count: 180 Average Difference: 0.224 +/- 4.510 ppm DATA CS_STAT_INFO HA RMS: 0.380 ppm Count: 210 Average Difference: 0.056 +/- 0.377 ppm DATA CS_STAT_INFO C RMS: 1.464 ppm Count: 189 Average Difference: -0.073 +/- 1.466 ppm DATA CS_STAT_INFO CA RMS: 1.456 ppm Count: 191 Average Difference: -0.471 +/- 1.381 ppm DATA CS_STAT_INFO CB RMS: 1.509 ppm Count: 172 Average Difference: -0.505 +/- 1.426 ppm DATA CS_STAT_INFO HN RMS: 0.801 ppm Count: 180 Average Difference: -0.238 +/- 0.766 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 2 (V): N 122.420 122.420 119.673 2.747 RESID 2 (V): HA 4.167 4.167 4.561 -0.394 RESID 2 (V): C 175.919 175.919 175.078 0.841 RESID 2 (V): CA 62.167 62.167 61.451 0.716 RESID 2 (V): CB 33.109 33.109 34.236 -1.127 RESID 2 (V): H 8.260 8.260 8.281 -0.021 RESID 3 (S): N 119.915 119.915 116.740 3.175 RESID 3 (S): HA 4.134 4.134 4.468 -0.334 RESID 3 (S): C 173.731 173.731 174.550 -0.819 RESID 3 (S): CA 58.253 58.253 59.649 -1.396 RESID 3 (S): CB 63.811 63.811 63.740 0.071 RESID 3 (S): H 8.381 8.381 8.406 -0.025 RESID 4 (Q): N 123.810 123.810 120.445 3.365 RESID 4 (Q): HA 4.469 4.469 4.577 -0.108 RESID 4 (Q): C 174.067 174.067 173.536 0.531 RESID 4 (Q): CA 53.478 53.478 53.389 0.089 RESID 4 (Q): CB 29.394 29.394 28.857 0.537 RESID 4 (Q): H 8.412 8.412 7.724 0.688 RESID 5 (P): HA 4.346 4.346 4.336 0.010 RESID 5 (P): C 176.242 176.242 176.123 0.119 RESID 5 (P): CA 64.328 64.328 62.635 1.693 RESID 5 (P): CB 32.547 32.547 32.035 0.512 RESID 6 (I): N 114.232 114.232 125.144 -10.912 RESID 6 (I): HA 4.171 4.171 3.765 0.406 RESID 6 (I): C 175.577 175.577 175.652 -0.075 RESID 6 (I): CA 59.036 59.036 61.452 -2.416 RESID 6 (I): CB 38.684 38.684 38.699 -0.015 RESID 6 (I): H 7.745 7.745 8.371 -0.626 RESID 7 (K): N 121.791 121.791 128.352 -6.561 RESID 7 (K): HA 4.488 4.488 4.205 0.283 RESID 7 (K): C 175.898 175.898 176.065 -0.167 RESID 7 (K): CA 56.766 56.766 57.489 -0.723 RESID 7 (K): CB 37.281 37.281 34.260 3.021 RESID 7 (K): H 9.462 9.462 8.132 1.330 RESID 8 (L): N 122.642 122.642 111.189 11.453 RESID 8 (L): HA 5.187 5.187 5.240 -0.053 RESID 8 (L): C 171.543 171.543 174.388 -2.845 RESID 8 (L): CA 53.219 53.219 53.615 -0.396 RESID 8 (L): CB 45.875 45.875 45.802 0.073 RESID 8 (L): H 7.532 7.532 7.288 0.244 RESID 9 (L): N 128.904 128.904 118.271 10.633 RESID 9 (L): HA 5.551 5.551 5.447 0.104 RESID 9 (L): C 173.410 173.410 175.572 -2.162 RESID 9 (L): CA 53.063 53.063 52.287 0.776 RESID 9 (L): CB 45.563 45.563 43.917 1.646 RESID 9 (L): H 8.900 8.900 8.120 0.780 RESID 10 (V): N 126.431 126.431 116.584 9.847 RESID 10 (V): HA 5.344 5.344 5.291 0.053 RESID 10 (V): C 174.353 174.353 175.294 -0.941 RESID 10 (V): CA 58.880 58.880 59.380 -0.500 RESID 10 (V): CB 35.250 35.250 33.971 1.279 RESID 10 (V): H 9.246 9.246 9.181 0.065 RESID 11 (G): N 115.421 115.421 111.120 4.301 RESID 11 (G): C 170.943 170.943 172.626 -1.683 RESID 11 (G): CA 45.172 45.172 43.645 1.527 RESID 11 (G): H 8.738 8.738 8.679 0.059 RESID 12 (L): N 119.415 119.415 124.505 -5.090 RESID 12 (L): HA 4.216 4.216 4.654 -0.438 RESID 12 (L): C 176.498 176.498 175.125 1.373 RESID 12 (L): CA 55.749 55.749 53.751 1.998 RESID 12 (L): CB 40.328 40.328 43.746 -3.418 RESID 12 (L): H 7.423 7.423 7.675 -0.252 RESID 13 (A): N 121.608 121.608 124.547 -2.939 RESID 13 (A): HA 4.368 4.368 4.498 -0.130 RESID 13 (A): C 177.463 177.463 175.229 2.234 RESID 13 (A): CA 52.774 52.774 49.925 2.849 RESID 13 (A): CB 25.641 25.641 20.616 5.025 RESID 13 (A): H 8.627 8.627 8.084 0.543 RESID 14 (N): N 116.827 116.827 116.613 0.214 RESID 14 (N): HA 4.404 4.404 4.657 -0.253 RESID 14 (N): C 173.431 173.431 175.220 -1.789 RESID 14 (N): CA 51.052 51.052 50.886 0.166 RESID 14 (N): CB 40.484 40.484 38.747 1.737 RESID 14 (N): H 8.896 8.896 8.348 0.548 RESID 17 (P): HA 4.357 4.357 4.232 0.125 RESID 17 (P): C 179.073 179.073 177.308 1.765 RESID 17 (P): CA 65.172 65.172 64.430 0.742 RESID 17 (P): CB 31.874 31.874 32.112 -0.238 RESID 18 (E): N 118.514 118.514 115.725 2.789 RESID 18 (E): HA 4.054 4.054 4.033 0.021 RESID 18 (E): C 177.807 177.807 177.685 0.122 RESID 18 (E): CA 58.801 58.801 58.271 0.530 RESID 18 (E): CB 28.429 28.429 28.934 -0.505 RESID 18 (E): H 9.729 9.729 8.387 1.342 RESID 19 (Y): N 115.421 115.421 115.731 -0.310 RESID 19 (Y): HA 3.427 3.427 4.779 -1.352 RESID 19 (Y): C 177.549 177.549 176.796 0.753 RESID 19 (Y): CA 58.332 58.332 55.957 2.375 RESID 19 (Y): CB 39.701 39.701 38.052 1.649 RESID 19 (Y): H 7.268 7.268 7.182 0.086 RESID 20 (A): N 123.858 123.858 122.741 1.117 RESID 20 (A): HA 4.429 4.429 4.183 0.246 RESID 20 (A): C 178.365 178.365 177.290 1.075 RESID 20 (A): CA 55.983 55.983 53.919 2.064 RESID 20 (A): CB 19.741 19.741 18.364 1.377 RESID 20 (A): H 7.245 7.245 7.313 -0.068 RESID 21 (K): N 114.577 114.577 114.281 0.296 RESID 21 (K): HA 4.783 4.783 4.182 0.601 RESID 21 (K): C 176.541 176.541 177.017 -0.476 RESID 21 (K): CA 54.414 54.414 57.190 -2.776 RESID 21 (K): CB 32.109 32.109 32.041 0.068 RESID 21 (K): H 8.894 8.894 7.901 0.993 RESID 22 (T): N 111.202 111.202 116.992 -5.790 RESID 22 (T): HA 4.495 4.495 4.296 0.199 RESID 22 (T): C 175.277 175.277 174.134 1.143 RESID 22 (T): CA 61.306 61.306 63.355 -2.049 RESID 22 (T): CB 72.109 72.109 69.858 2.251 RESID 22 (T): H 7.927 7.927 7.621 0.306 RESID 23 (R): N 119.639 119.639 124.451 -4.812 RESID 23 (R): HA 4.508 4.508 4.012 0.496 RESID 23 (R): C 177.142 177.142 176.862 0.280 RESID 23 (R): CA 60.993 60.993 58.393 2.600 RESID 23 (R): CB 31.874 31.874 30.395 1.479 RESID 23 (R): H 8.245 8.245 8.018 0.227 RESID 24 (H): N 115.140 115.140 115.314 -0.174 RESID 24 (H): HA 3.928 3.928 4.471 -0.543 RESID 24 (H): C 173.109 173.109 174.646 -1.537 RESID 24 (H): CA 53.870 53.870 55.998 -2.128 RESID 24 (H): CB 29.003 29.003 28.650 0.353 RESID 24 (H): H 8.245 8.245 8.383 -0.138 RESID 25 (N): N 115.140 115.140 116.261 -1.121 RESID 25 (N): HA 4.761 4.761 4.641 0.120 RESID 25 (N): C 175.234 175.234 176.032 -0.798 RESID 25 (N): CA 52.148 52.148 52.269 -0.121 RESID 25 (N): CB 38.214 38.214 37.323 0.891 RESID 25 (N): H 7.661 7.661 7.641 0.020 RESID 26 (A): N 120.764 120.764 123.928 -3.164 RESID 26 (A): HA 4.757 4.757 4.024 0.733 RESID 26 (A): C 178.428 178.428 179.357 -0.929 RESID 26 (A): CA 54.496 54.496 55.430 -0.934 RESID 26 (A): CB 18.410 18.410 18.120 0.290 RESID 26 (A): H 7.148 7.148 7.492 -0.344 RESID 27 (G): N 100.254 100.254 105.059 -4.805 RESID 27 (G): C 176.520 176.520 176.246 0.274 RESID 27 (G): CA 46.981 46.981 46.468 0.513 RESID 27 (G): H 8.957 8.957 7.762 1.195 RESID 28 (A): N 123.296 123.296 124.757 -1.461 RESID 28 (A): HA 4.190 4.190 4.345 -0.155 RESID 28 (A): C 179.373 179.373 178.828 0.545 RESID 28 (A): CA 55.592 55.592 53.969 1.623 RESID 28 (A): CB 18.332 18.332 18.235 0.097 RESID 28 (A): H 7.090 7.090 7.486 -0.396 RESID 29 (W): N 117.952 117.952 120.262 -2.310 RESID 29 (W): HA 4.717 4.717 4.370 0.347 RESID 29 (W): C 179.973 179.973 177.942 2.031 RESID 29 (W): CA 57.862 57.862 60.197 -2.335 RESID 29 (W): CB 29.056 29.056 30.599 -1.543 RESID 29 (W): H 7.649 7.649 8.515 -0.866 RESID 30 (V): N 116.082 116.082 115.448 0.634 RESID 30 (V): HA 3.556 3.556 3.846 -0.290 RESID 30 (V): C 176.542 176.542 177.515 -0.973 RESID 30 (V): CA 66.160 66.160 65.443 0.717 RESID 30 (V): CB 32.030 32.030 30.644 1.386 RESID 30 (V): H 7.263 7.263 7.530 -0.267 RESID 31 (V): N 118.514 118.514 122.730 -4.216 RESID 31 (V): HA 3.260 3.260 3.786 -0.526 RESID 31 (V): C 177.142 177.142 178.202 -1.060 RESID 31 (V): CA 67.647 67.647 66.679 0.968 RESID 31 (V): CB 31.639 31.639 30.920 0.719 RESID 31 (V): H 6.912 6.912 7.116 -0.204 RESID 32 (E): N 117.882 117.882 119.241 -1.359 RESID 32 (E): HA 3.791 3.791 3.915 -0.124 RESID 32 (E): C 179.715 179.715 178.612 1.103 RESID 32 (E): CA 60.054 60.054 59.346 0.708 RESID 32 (E): CB 30.073 30.073 29.250 0.823 RESID 32 (E): H 9.069 9.069 8.213 0.856 RESID 33 (E): N 120.202 120.202 120.830 -0.628 RESID 33 (E): HA 4.504 4.504 3.979 0.525 RESID 33 (E): C 177.807 177.807 178.841 -1.034 RESID 33 (E): CA 58.488 58.488 58.862 -0.374 RESID 33 (E): CB 28.977 28.977 29.062 -0.085 RESID 33 (E): H 7.967 7.967 7.477 0.490 RESID 34 (L): N 121.046 121.046 119.834 1.212 RESID 34 (L): HA 4.023 4.023 3.945 0.078 RESID 34 (L): C 178.429 178.429 178.931 -0.502 RESID 34 (L): CA 58.422 58.422 57.830 0.592 RESID 34 (L): CB 42.441 42.441 41.521 0.920 RESID 34 (L): H 8.297 8.297 7.686 0.611 RESID 35 (A): N 118.233 118.233 121.297 -3.064 RESID 35 (A): HA 3.867 3.867 3.930 -0.063 RESID 35 (A): C 178.729 178.729 178.884 -0.155 RESID 35 (A): CA 55.670 55.670 55.235 0.435 RESID 35 (A): CB 17.157 17.157 18.247 -1.090 RESID 35 (A): H 8.450 8.450 8.124 0.326 RESID 36 (R): N 118.796 118.796 117.859 0.937 RESID 36 (R): HA 4.040 4.040 4.061 -0.021 RESID 36 (R): C 181.217 181.217 178.383 2.834 RESID 36 (R): CA 59.819 59.819 58.826 0.993 RESID 36 (R): CB 30.543 30.543 30.480 0.063 RESID 36 (R): H 8.063 8.063 7.548 0.515 RESID 37 (I): N 119.077 119.077 118.579 0.498 RESID 37 (I): HA 3.751 3.751 3.864 -0.113 RESID 37 (I): C 177.443 177.443 177.783 -0.340 RESID 37 (I): CA 64.359 64.359 64.085 0.274 RESID 37 (I): CB 38.214 38.214 37.771 0.443 RESID 37 (I): H 8.420 8.420 8.287 0.133 RESID 38 (H): N 116.546 116.546 115.865 0.681 RESID 38 (H): HA 4.399 4.399 4.615 -0.216 RESID 38 (H): C 173.452 173.452 175.006 -1.554 RESID 38 (H): CA 57.236 57.236 56.299 0.937 RESID 38 (H): CB 30.699 30.699 31.335 -0.636 RESID 38 (H): H 7.635 7.635 7.922 -0.287 RESID 39 (N): N 117.108 117.108 118.060 -0.952 RESID 39 (N): HA 4.352 4.352 4.453 -0.101 RESID 39 (N): C 174.310 174.310 174.151 0.159 RESID 39 (N): CA 54.653 54.653 53.861 0.792 RESID 39 (N): CB 37.353 37.353 36.900 0.453 RESID 39 (N): H 7.942 7.942 7.826 0.116 RESID 40 (V): N 119.921 119.921 118.376 1.545 RESID 40 (V): HA 4.216 4.216 4.260 -0.044 RESID 40 (V): C 175.361 175.361 176.075 -0.714 RESID 40 (V): CA 61.776 61.776 61.487 0.289 RESID 40 (V): CB 34.222 34.222 33.193 1.029 RESID 40 (V): H 8.578 8.578 7.449 1.129 RESID 41 (T): N 123.878 123.878 121.433 2.445 RESID 41 (T): HA 4.231 4.231 4.277 -0.046 RESID 41 (T): C 174.033 174.033 174.425 -0.392 RESID 41 (T): CA 61.776 61.776 61.640 0.136 RESID 41 (T): CB 69.525 69.525 68.038 1.487 RESID 41 (T): H 8.617 8.617 8.637 -0.020 RESID 42 (L): N 128.639 128.639 127.997 0.642 RESID 42 (L): HA 4.337 4.337 4.595 -0.258 RESID 42 (L): C 175.919 175.919 176.782 -0.863 RESID 42 (L): CA 54.809 54.809 54.651 0.157 RESID 42 (L): CB 41.893 41.893 40.518 1.375 RESID 42 (L): H 8.783 8.783 8.194 0.589 RESID 43 (K): N 122.452 122.452 125.352 -2.900 RESID 43 (K): HA 4.589 4.589 4.506 0.083 RESID 43 (K): C 175.619 175.619 175.489 0.130 RESID 43 (K): CA 54.496 54.496 54.986 -0.490 RESID 43 (K): CB 35.944 35.944 33.822 2.122 RESID 43 (K): H 8.738 8.738 8.838 -0.100 RESID 44 (N): N 123.014 123.014 125.619 -2.605 RESID 44 (N): HA 4.580 4.580 4.895 -0.315 RESID 44 (N): C 174.718 174.718 175.053 -0.335 RESID 44 (N): CA 54.484 54.484 53.129 1.355 RESID 44 (N): CB 38.840 38.840 38.501 0.339 RESID 44 (N): H 8.906 8.906 9.003 -0.097 RESID 45 (E): N 128.921 128.921 126.276 2.645 RESID 45 (E): HA 4.374 4.374 4.799 -0.425 RESID 45 (E): C 173.731 173.731 174.560 -0.829 RESID 45 (E): CA 53.244 53.244 53.382 -0.138 RESID 45 (E): CB 31.639 31.639 31.068 0.571 RESID 45 (E): H 8.675 8.675 8.236 0.439 RESID 46 (P): HA 3.988 3.988 3.995 -0.007 RESID 46 (P): C 175.298 175.298 177.038 -1.740 RESID 46 (P): CA 64.985 64.985 63.124 1.861 RESID 46 (P): CB 32.030 32.030 32.241 -0.211 RESID 47 (K): N 115.793 115.793 114.229 1.564 RESID 47 (K): HA 3.518 3.518 3.320 0.198 RESID 47 (K): C 174.998 174.998 177.425 -2.427 RESID 47 (K): CA 57.862 57.862 58.377 -0.515 RESID 47 (K): CB 31.561 31.561 30.341 1.220 RESID 47 (K): H 8.239 8.239 7.838 0.401 RESID 48 (F): N 114.577 114.577 116.332 -1.755 RESID 48 (F): HA 4.890 4.890 4.548 0.342 RESID 48 (F): C 172.810 172.810 176.625 -3.815 RESID 48 (F): CA 53.870 53.870 56.462 -2.592 RESID 48 (F): CB 39.701 39.701 39.454 0.247 RESID 48 (F): H 7.398 7.398 7.127 0.271 RESID 49 (F): N 110.358 110.358 114.999 -4.641 RESID 49 (F): HA 3.852 3.852 4.106 -0.254 RESID 49 (F): C 175.298 175.298 174.553 0.745 RESID 49 (F): CA 58.019 58.019 59.022 -1.003 RESID 49 (F): CB 36.431 36.431 36.941 -0.510 RESID 49 (F): H 6.923 6.923 7.326 -0.403 RESID 50 (G): N 136.915 136.915 104.158 32.757 RESID 50 (G): C 170.643 170.643 171.854 -1.211 RESID 50 (G): CA 47.138 47.138 45.176 1.962 RESID 50 (G): H 6.836 6.836 7.620 -0.784 RESID 51 (L): N 119.282 119.282 121.035 -1.753 RESID 51 (L): HA 4.837 4.837 5.219 -0.382 RESID 51 (L): C 177.164 177.164 177.148 0.016 RESID 51 (L): CA 53.087 53.087 54.143 -1.056 RESID 51 (L): CB 44.163 44.163 42.715 1.448 RESID 51 (L): H 8.692 8.692 8.511 0.181 RESID 52 (T): N 112.608 112.608 115.681 -3.073 RESID 52 (T): HA 5.529 5.529 5.450 0.079 RESID 52 (T): C 173.732 173.732 174.440 -0.708 RESID 52 (T): CA 59.036 59.036 59.610 -0.574 RESID 52 (T): CB 72.578 72.578 71.494 1.084 RESID 52 (T): H 9.230 9.230 9.163 0.067 RESID 53 (G): N 105.858 105.858 109.655 -3.797 RESID 53 (G): C 171.545 171.545 171.586 -0.041 RESID 53 (G): CA 45.024 45.024 44.119 0.905 RESID 53 (G): H 7.881 7.881 9.150 -1.269 RESID 54 (R): N 122.128 122.128 122.073 0.055 RESID 54 (R): HA 4.861 4.861 4.850 0.011 RESID 54 (R): C 172.767 172.767 174.033 -1.266 RESID 54 (R): CA 55.749 55.749 55.613 0.136 RESID 54 (R): CB 32.813 32.813 32.512 0.301 RESID 54 (R): H 8.627 8.627 8.527 0.100 RESID 55 (L): N 125.264 125.264 124.664 0.600 RESID 55 (L): HA 4.584 4.584 4.789 -0.205 RESID 55 (L): C 174.011 174.011 174.897 -0.886 RESID 55 (L): CA 54.105 54.105 53.437 0.668 RESID 55 (L): CB 44.242 44.242 43.601 0.641 RESID 55 (L): H 8.968 8.968 9.223 -0.255 RESID 56 (L): N 123.577 123.577 127.093 -3.516 RESID 56 (L): HA 5.020 5.020 4.661 0.359 RESID 56 (L): C 176.263 176.263 176.485 -0.222 RESID 56 (L): CA 53.688 53.688 54.729 -1.041 RESID 56 (L): CB 43.694 43.694 41.969 1.725 RESID 56 (L): H 8.405 8.405 8.583 -0.178 RESID 57 (I): N 123.748 123.748 121.004 2.744 RESID 57 (I): HA 4.210 4.210 4.491 -0.281 RESID 57 (I): C 175.655 175.655 175.576 0.079 RESID 57 (I): CA 60.132 60.132 59.290 0.842 RESID 57 (I): CB 40.484 40.484 40.580 -0.095 RESID 57 (I): H 8.617 8.617 8.318 0.299 RESID 58 (N): N 127.486 127.486 124.260 3.226 RESID 58 (N): HA 4.322 4.322 4.253 0.069 RESID 58 (N): C 174.976 174.976 175.225 -0.249 RESID 58 (N): CA 54.766 54.766 55.841 -1.075 RESID 58 (N): CB 37.745 37.745 37.475 0.270 RESID 58 (N): H 9.489 9.489 9.097 0.392 RESID 59 (S): N 106.702 106.702 116.219 -9.517 RESID 59 (S): HA 3.833 3.833 4.591 -0.758 RESID 59 (S): C 172.510 172.510 172.529 -0.019 RESID 59 (S): CA 60.445 60.445 58.443 2.002 RESID 59 (S): CB 62.246 62.246 65.434 -3.188 RESID 59 (S): H 8.664 8.664 8.267 0.397 RESID 60 (Q): N 120.764 120.764 121.421 -0.657 RESID 60 (Q): HA 4.490 4.490 4.587 -0.097 RESID 60 (Q): C 174.310 174.310 173.656 0.654 RESID 60 (Q): CA 54.183 54.183 53.914 0.269 RESID 60 (Q): CB 31.169 31.169 32.255 -1.087 RESID 60 (Q): H 7.925 7.925 7.903 0.022 RESID 61 (E): N 122.452 122.452 124.975 -2.523 RESID 61 (E): HA 4.626 4.626 4.313 0.313 RESID 61 (E): C 174.932 174.932 175.356 -0.424 RESID 61 (E): CA 55.827 55.827 55.953 -0.126 RESID 61 (E): CB 31.639 31.639 28.690 2.949 RESID 61 (E): H 8.613 8.613 8.717 -0.104 RESID 62 (L): N 129.483 129.483 127.231 2.252 RESID 62 (L): HA 4.483 4.483 4.823 -0.340 RESID 62 (L): C 175.276 175.276 175.772 -0.496 RESID 62 (L): CA 53.713 53.713 53.884 -0.171 RESID 62 (L): CB 45.416 45.416 43.519 1.897 RESID 62 (L): H 9.131 9.131 8.607 0.524 RESID 63 (R): N 125.546 125.546 126.509 -0.963 RESID 63 (R): HA 4.884 4.884 4.852 0.032 RESID 63 (R): C 174.998 174.998 174.543 0.455 RESID 63 (R): CA 55.983 55.983 54.415 1.568 RESID 63 (R): CB 31.013 31.013 33.302 -2.289 RESID 63 (R): H 7.802 7.802 8.974 -1.172 RESID 64 (V): N 112.608 112.608 118.271 -5.663 RESID 64 (V): HA 5.840 5.840 5.328 0.512 RESID 64 (V): C 174.353 174.353 173.429 0.924 RESID 64 (V): CA 57.784 57.784 59.386 -1.603 RESID 64 (V): CB 34.927 34.927 35.849 -0.922 RESID 64 (V): H 8.199 8.199 8.654 -0.455 RESID 65 (L): N 122.279 122.279 128.191 -5.912 RESID 65 (L): HA 5.526 5.526 5.556 -0.030 RESID 65 (L): C 174.353 174.353 174.331 0.022 RESID 65 (L): CA 53.557 53.557 53.557 0.000 RESID 65 (L): CB 47.686 47.686 46.460 1.226 RESID 65 (L): H 8.163 8.163 8.482 -0.319 RESID 66 (I): N 126.952 126.952 125.899 1.053 RESID 66 (I): HA 5.122 5.122 5.219 -0.097 RESID 66 (I): C 173.817 173.817 173.285 0.532 RESID 66 (I): CA 58.567 58.567 57.037 1.530 RESID 66 (I): CB 41.815 41.815 41.919 -0.104 RESID 66 (I): H 9.131 9.131 9.067 0.064 RESID 67 (P): HA 4.508 4.508 4.803 -0.295 RESID 67 (P): C 177.786 177.786 176.580 1.206 RESID 67 (P): CA 63.203 63.203 62.732 0.471 RESID 67 (P): CB 33.109 33.109 32.700 0.409 RESID 68 (T): N 115.421 115.421 115.454 -0.033 RESID 68 (T): HA 4.370 4.370 4.285 0.085 RESID 68 (T): C 174.054 174.054 176.009 -1.955 RESID 68 (T): CA 60.445 60.445 64.677 -4.232 RESID 68 (T): CB 67.177 67.177 68.914 -1.737 RESID 68 (T): H 9.645 9.645 9.172 0.473 RESID 69 (T): N 110.954 110.954 118.696 -7.742 RESID 69 (T): HA 4.065 4.065 4.551 -0.486 RESID 69 (T): C 177.184 177.184 174.739 2.445 RESID 69 (T): CA 62.011 62.011 62.914 -0.903 RESID 69 (T): CB 71.013 71.013 68.231 2.782 RESID 69 (T): H 7.063 7.063 8.225 -1.162 RESID 70 (F): N 111.483 111.483 124.996 -13.513 RESID 70 (F): HA 4.256 4.256 4.396 -0.140 RESID 70 (F): C 179.029 179.029 175.173 3.856 RESID 70 (F): CA 62.559 62.559 59.346 3.212 RESID 70 (F): CB 38.371 38.371 38.255 0.116 RESID 70 (F): H 8.033 8.033 8.689 -0.656 RESID 71 (M): N 121.809 121.809 118.208 3.601 RESID 71 (M): HA 4.055 4.055 4.113 -0.058 RESID 71 (M): C 179.372 179.372 176.806 2.566 RESID 71 (M): CA 58.488 58.488 57.127 1.361 RESID 71 (M): CB 31.036 31.036 31.840 -0.804 RESID 71 (M): H 8.671 8.671 7.814 0.857 RESID 72 (N): N 115.648 115.648 116.184 -0.536 RESID 72 (N): HA 4.157 4.157 4.591 -0.434 RESID 72 (N): C 173.454 173.454 177.049 -3.595 RESID 72 (N): CA 54.809 54.809 55.358 -0.549 RESID 72 (N): CB 36.805 36.805 39.026 -2.221 RESID 72 (N): H 8.817 8.817 7.983 0.834 RESID 73 (L): N 119.077 119.077 119.768 -0.691 RESID 73 (L): HA 4.973 4.973 4.286 0.687 RESID 73 (L): C 177.485 177.485 178.143 -0.658 RESID 73 (L): CA 53.870 53.870 56.497 -2.627 RESID 73 (L): CB 43.537 43.537 41.230 2.307 RESID 73 (L): H 7.362 7.362 7.887 -0.525 RESID 74 (S): N 114.067 114.067 117.324 -3.257 RESID 74 (S): HA 4.084 4.084 4.156 -0.072 RESID 74 (S): C 175.640 175.640 176.813 -1.173 RESID 74 (S): CA 63.498 63.498 61.987 1.511 RESID 74 (S): CB 66.081 66.081 62.415 3.666 RESID 74 (S): H 7.499 7.499 7.776 -0.277 RESID 75 (G): N 107.827 107.827 109.846 -2.019 RESID 75 (G): C 174.954 174.954 176.344 -1.390 RESID 75 (G): CA 47.999 47.999 46.662 1.337 RESID 75 (G): H 10.017 10.017 8.271 1.746 RESID 76 (K): N 120.250 120.250 122.481 -2.231 RESID 76 (K): HA 3.973 3.973 4.069 -0.096 RESID 76 (K): C 179.051 179.051 178.999 0.052 RESID 76 (K): CA 59.271 59.271 59.245 0.026 RESID 76 (K): CB 32.813 32.813 32.322 0.491 RESID 76 (K): H 7.975 7.975 8.148 -0.173 RESID 77 (A): N 121.046 121.046 124.080 -3.034 RESID 77 (A): HA 4.438 4.438 4.406 0.032 RESID 77 (A): C 177.463 177.463 179.616 -2.153 RESID 77 (A): CA 54.966 54.966 55.130 -0.164 RESID 77 (A): CB 20.758 20.758 18.734 2.024 RESID 77 (A): H 6.824 6.824 8.183 -1.359 RESID 78 (I): N 115.422 115.422 119.024 -3.602 RESID 78 (I): HA 3.122 3.122 3.695 -0.573 RESID 78 (I): C 177.163 177.163 177.902 -0.739 RESID 78 (I): CA 65.846 65.846 65.102 0.744 RESID 78 (I): CB 39.154 39.154 37.674 1.480 RESID 78 (I): H 7.124 7.124 8.124 -1.000 RESID 79 (A): N 117.952 117.952 122.974 -5.022 RESID 79 (A): HA 3.936 3.936 3.966 -0.030 RESID 79 (A): C 179.329 179.329 179.267 0.062 RESID 79 (A): CA 55.044 55.044 55.421 -0.377 RESID 79 (A): CB 18.410 18.410 18.054 0.356 RESID 79 (A): H 8.644 8.644 8.710 -0.066 RESID 80 (A): N 118.796 118.796 121.476 -2.680 RESID 80 (A): HA 4.307 4.307 4.224 0.083 RESID 80 (A): C 180.616 180.616 179.594 1.022 RESID 80 (A): CA 55.592 55.592 55.027 0.565 RESID 80 (A): CB 18.723 18.723 18.498 0.225 RESID 80 (A): H 7.442 7.442 7.804 -0.362 RESID 81 (L): N 119.878 119.878 120.770 -0.892 RESID 81 (L): HA 3.604 3.604 4.276 -0.672 RESID 81 (L): C 178.750 178.750 178.611 0.139 RESID 81 (L): CA 59.271 59.271 58.005 1.266 RESID 81 (L): CB 42.598 42.598 41.569 1.029 RESID 81 (L): H 7.953 7.953 8.157 -0.204 RESID 82 (A): N 120.764 120.764 119.828 0.936 RESID 82 (A): HA 3.883 3.883 3.885 -0.002 RESID 82 (A): C 180.273 180.273 179.722 0.551 RESID 82 (A): CA 56.140 56.140 54.973 1.167 RESID 82 (A): CB 17.236 17.236 18.117 -0.881 RESID 82 (A): H 8.906 8.906 8.510 0.396 RESID 83 (N): N 113.733 113.733 118.307 -4.574 RESID 83 (N): HA 4.526 4.526 4.536 -0.010 RESID 83 (N): C 178.085 178.085 177.668 0.417 RESID 83 (N): CA 55.827 55.827 56.248 -0.421 RESID 83 (N): CB 38.371 38.371 38.883 -0.512 RESID 83 (N): H 8.644 8.644 8.019 0.625 RESID 84 (F): N 121.327 121.327 117.990 3.337 RESID 84 (F): HA 4.061 4.061 4.429 -0.368 RESID 84 (F): C 177.164 177.164 177.250 -0.086 RESID 84 (F): CA 62.089 62.089 60.151 1.938 RESID 84 (F): CB 40.406 40.406 38.723 1.683 RESID 84 (F): H 7.621 7.621 8.278 -0.657 RESID 85 (Y): N 112.890 112.890 118.349 -5.459 RESID 85 (Y): HA 4.507 4.507 3.957 0.550 RESID 85 (Y): C 173.732 173.732 175.676 -1.944 RESID 85 (Y): CA 59.193 59.193 59.159 0.034 RESID 85 (Y): CB 38.919 38.919 38.183 0.736 RESID 85 (Y): H 7.578 7.578 7.171 0.407 RESID 86 (Q): N 117.671 117.671 115.399 2.272 RESID 86 (Q): HA 3.943 3.943 3.990 -0.047 RESID 86 (Q): C 174.675 174.675 174.704 -0.029 RESID 86 (Q): CA 57.236 57.236 56.774 0.462 RESID 86 (Q): CB 25.846 25.846 27.169 -1.323 RESID 86 (Q): H 7.691 7.691 7.625 0.066 RESID 87 (I): N 122.171 122.171 118.639 3.532 RESID 87 (I): HA 3.997 3.997 3.967 0.030 RESID 87 (I): C 175.597 175.597 176.487 -0.890 RESID 87 (I): CA 61.619 61.619 59.873 1.746 RESID 87 (I): CB 40.484 40.484 37.858 2.626 RESID 87 (I): H 8.786 8.786 7.398 1.388 RESID 88 (K): N 128.639 128.639 126.680 1.959 RESID 88 (K): HA 3.921 3.921 4.516 -0.595 RESID 88 (K): CA 54.887 54.887 54.632 0.255 RESID 88 (K): CB 31.639 31.639 32.013 -0.374 RESID 88 (K): H 8.957 8.957 8.648 0.309 RESID 89 (P): HA 4.020 4.020 4.221 -0.201 RESID 89 (P): C 176.542 176.542 178.148 -1.606 RESID 89 (P): CA 66.297 66.297 65.432 0.865 RESID 89 (P): CB 31.703 31.703 31.697 0.006 RESID 90 (E): N 111.202 111.202 115.707 -4.505 RESID 90 (E): HA 4.308 4.308 4.452 -0.144 RESID 90 (E): C 176.241 176.241 177.050 -0.809 RESID 90 (E): CA 59.036 59.036 58.248 0.788 RESID 90 (E): CB 28.508 28.508 28.760 -0.252 RESID 90 (E): H 9.328 9.328 9.049 0.279 RESID 91 (E): N 116.265 116.265 116.582 -0.317 RESID 91 (E): HA 4.932 4.932 4.385 0.547 RESID 91 (E): C 175.254 175.254 174.530 0.724 RESID 91 (E): CA 54.653 54.653 55.194 -0.541 RESID 91 (E): CB 30.856 30.856 31.071 -0.215 RESID 91 (E): H 8.101 8.101 8.050 0.051 RESID 92 (I): N 122.683 122.683 121.094 1.589 RESID 92 (I): HA 4.234 4.234 4.412 -0.178 RESID 92 (I): C 173.710 173.710 174.628 -0.918 RESID 92 (I): CA 60.837 60.837 59.035 1.802 RESID 92 (I): CB 40.171 40.171 37.994 2.177 RESID 92 (I): H 8.042 8.042 7.293 0.749 RESID 93 (M): N 125.264 125.264 126.392 -1.128 RESID 93 (M): HA 5.215 5.215 5.481 -0.266 RESID 93 (M): C 173.454 173.454 174.630 -1.176 RESID 93 (M): CA 53.322 53.322 54.278 -0.956 RESID 93 (M): CB 36.570 36.570 36.492 0.078 RESID 93 (M): H 9.187 9.187 8.116 1.071 RESID 94 (V): N 128.639 128.639 121.385 7.254 RESID 94 (V): HA 4.598 4.598 5.391 -0.793 RESID 94 (V): C 174.675 174.675 173.612 1.063 RESID 94 (V): CA 61.306 61.306 59.107 2.199 RESID 94 (V): CB 33.518 33.518 35.994 -2.476 RESID 94 (V): H 9.406 9.406 8.638 0.768 RESID 95 (A): N 132.577 132.577 130.133 2.444 RESID 95 (A): HA 5.735 5.735 5.783 -0.048 RESID 95 (A): C 175.640 175.640 176.023 -0.383 RESID 95 (A): CA 50.191 50.191 49.790 0.401 RESID 95 (A): CB 20.210 20.210 21.783 -1.573 RESID 95 (A): H 10.008 10.008 9.154 0.854 RESID 96 (H): N 119.077 119.077 119.718 -0.641 RESID 96 (H): HA 5.347 5.347 4.957 0.390 RESID 96 (H): C 171.543 171.543 173.330 -1.787 RESID 96 (H): CA 53.870 53.870 55.574 -1.704 RESID 96 (H): CB 32.578 32.578 34.703 -2.125 RESID 96 (H): H 8.972 8.972 8.633 0.339 RESID 97 (D): N 115.983 115.983 119.777 -3.794 RESID 97 (D): HA 4.695 4.695 5.045 -0.350 RESID 97 (D): C 178.064 178.064 175.445 2.619 RESID 97 (D): CA 53.635 53.635 53.213 0.422 RESID 97 (D): CB 40.249 40.249 42.233 -1.984 RESID 97 (D): H 10.517 10.517 8.687 1.830 RESID 98 (E): N 127.233 127.233 120.438 6.795 RESID 98 (E): HA 5.155 5.155 4.914 0.241 RESID 98 (E): C 174.932 174.932 176.182 -1.250 RESID 98 (E): CA 53.635 53.635 54.853 -1.218 RESID 98 (E): CB 33.439 33.439 33.025 0.414 RESID 98 (E): H 9.194 9.194 9.028 0.166 RESID 99 (L): N 132.858 132.858 121.652 11.206 RESID 99 (L): HA 4.626 4.626 4.855 -0.229 RESID 99 (L): C 178.128 178.128 176.762 1.366 RESID 99 (L): CA 57.001 57.001 54.726 2.275 RESID 99 (L): CB 44.555 44.555 42.860 1.695 RESID 99 (L): H 8.692 8.692 8.861 -0.169 RESID 100 (D): N 113.733 113.733 119.578 -5.845 RESID 100 (D): HA 4.611 4.611 4.544 0.067 RESID 100 (D): C 175.276 175.276 176.279 -1.003 RESID 100 (D): CA 54.966 54.966 55.505 -0.539 RESID 100 (D): CB 40.876 40.876 41.794 -0.918 RESID 100 (D): H 9.191 9.191 8.774 0.417 RESID 101 (L): N 119.932 119.932 120.448 -0.516 RESID 101 (L): HA 4.801 4.801 4.898 -0.097 RESID 101 (L): C 172.522 172.522 174.263 -1.741 RESID 101 (L): CA 51.365 51.365 51.418 -0.053 RESID 101 (L): CB 45.338 45.338 44.341 0.997 RESID 101 (L): H 7.427 7.427 7.495 -0.068 RESID 103 (P): HA 4.481 4.481 4.456 0.025 RESID 103 (P): C 178.429 178.429 177.011 1.418 RESID 103 (P): CA 62.922 62.922 62.831 0.091 RESID 103 (P): CB 31.422 31.422 31.303 0.119 RESID 104 (G): N 113.733 113.733 113.770 -0.037 RESID 104 (G): C 172.144 172.144 172.511 -0.367 RESID 104 (G): CA 45.964 45.964 45.285 0.679 RESID 104 (G): H 9.826 9.826 9.028 0.798 RESID 105 (V): N 116.265 116.265 114.010 2.255 RESID 105 (V): HA 4.704 4.704 5.187 -0.483 RESID 105 (V): C 174.654 174.654 173.665 0.989 RESID 105 (V): CA 60.523 60.523 59.557 0.966 RESID 105 (V): CB 34.927 34.927 35.335 -0.408 RESID 105 (V): H 7.518 7.518 7.149 0.369 RESID 106 (A): N 129.764 129.764 123.228 6.536 RESID 106 (A): HA 5.415 5.415 5.503 -0.088 RESID 106 (A): C 174.954 174.954 176.026 -1.072 RESID 106 (A): CA 51.521 51.521 50.295 1.226 RESID 106 (A): CB 23.733 23.733 22.101 1.632 RESID 106 (A): H 9.484 9.484 8.703 0.781 RESID 107 (K): N 113.733 113.733 121.251 -7.518 RESID 107 (K): HA 4.921 4.921 4.838 0.083 RESID 107 (K): C 176.262 176.262 174.984 1.278 RESID 107 (K): CA 54.574 54.574 55.023 -0.449 RESID 107 (K): CB 39.623 39.623 35.600 4.023 RESID 107 (K): H 8.184 8.184 8.506 -0.322 RESID 108 (F): N 122.733 122.733 126.734 -4.001 RESID 108 (F): HA 6.021 6.021 4.759 1.262 RESID 108 (F): C 177.828 177.828 174.523 3.305 RESID 108 (F): CA 56.688 56.688 57.502 -0.814 RESID 108 (F): CB 42.128 42.128 40.477 1.651 RESID 108 (F): H 11.610 11.610 8.763 2.847 RESID 109 (K): N 122.733 122.733 129.873 -7.140 RESID 109 (K): HA 4.603 4.603 4.479 0.124 RESID 109 (K): C 173.152 173.152 174.016 -0.864 RESID 109 (K): CA 56.218 56.218 53.990 2.228 RESID 109 (K): CB 38.449 38.449 34.659 3.790 RESID 109 (K): H 9.275 9.275 8.815 0.460 RESID 110 (Q): N 126.952 126.952 125.691 1.261 RESID 110 (Q): HA 4.126 4.126 3.506 0.620 RESID 110 (Q): C 175.040 175.040 175.479 -0.439 RESID 110 (Q): CA 55.891 55.891 54.724 1.167 RESID 110 (Q): CB 29.447 29.447 30.309 -0.862 RESID 110 (Q): H 8.910 8.910 8.434 0.476 RESID 111 (G): N 113.910 113.910 113.996 -0.086 RESID 111 (G): C 171.543 171.543 173.514 -1.971 RESID 111 (G): CA 44.633 44.633 44.530 0.103 RESID 111 (G): H 7.170 7.170 7.638 -0.468 RESID 112 (G): N 102.365 102.365 111.338 -8.973 RESID 112 (G): C 174.954 174.954 173.372 1.582 RESID 112 (G): CA 43.381 43.381 44.677 -1.296 RESID 112 (G): H 7.634 7.634 8.086 -0.452 RESID 113 (G): N 104.247 104.247 109.798 -5.551 RESID 113 (G): C 174.737 174.737 172.747 1.990 RESID 113 (G): CA 44.405 44.405 44.655 -0.250 RESID 113 (G): H 8.109 8.109 7.889 0.220 RESID 114 (H): N 114.133 114.133 115.807 -1.674 RESID 114 (H): HA 4.521 4.521 5.099 -0.578 RESID 114 (H): CA 55.197 55.197 54.088 1.109 RESID 114 (H): CB 31.659 31.659 31.260 0.399 RESID 114 (H): H 7.472 7.472 7.598 -0.126 RESID 115 (G): N 111.756 111.756 110.505 1.251 RESID 115 (G): C 175.298 175.298 174.957 0.341 RESID 115 (G): CA 46.908 46.908 44.303 2.605 RESID 115 (G): H 8.472 8.472 8.886 -0.414 RESID 116 (G): N 112.890 112.890 108.026 4.864 RESID 116 (G): C 174.010 174.010 173.957 0.053 RESID 116 (G): CA 44.718 44.718 45.181 -0.463 RESID 116 (G): H 11.124 11.124 8.356 2.768 RESID 117 (H): N 124.702 124.702 118.821 5.881 RESID 117 (H): HA 4.534 4.534 4.781 -0.247 RESID 117 (H): C 177.485 177.485 175.625 1.860 RESID 117 (H): CA 57.152 57.152 54.531 2.621 RESID 117 (H): CB 32.422 32.422 31.646 0.776 RESID 117 (H): H 8.275 8.275 7.859 0.416 RESID 118 (N): HA 4.353 4.353 4.334 0.019 RESID 118 (N): C 178.751 178.751 177.341 1.410 RESID 118 (N): CA 56.610 56.610 56.818 -0.208 RESID 118 (N): CB 38.214 38.214 37.975 0.239 RESID 119 (G): N 112.608 112.608 108.610 3.998 RESID 119 (G): C 177.163 177.163 176.090 1.073 RESID 119 (G): CA 47.373 47.373 47.325 0.048 RESID 119 (G): H 9.608 9.608 8.118 1.490 RESID 120 (L): N 125.827 125.827 121.774 4.053 RESID 120 (L): HA 3.973 3.973 4.416 -0.443 RESID 120 (L): C 178.729 178.729 179.216 -0.487 RESID 120 (L): CA 57.940 57.940 55.183 2.757 RESID 120 (L): CB 42.833 42.833 40.595 2.238 RESID 120 (L): H 8.199 8.199 7.741 0.458 RESID 121 (K): N 119.921 119.921 122.209 -2.288 RESID 121 (K): HA 3.681 3.681 3.984 -0.303 RESID 121 (K): C 178.708 178.708 178.459 0.249 RESID 121 (K): CA 60.837 60.837 59.004 1.833 RESID 121 (K): CB 33.204 33.204 31.884 1.320 RESID 121 (K): H 8.760 8.760 8.532 0.228 RESID 122 (D): N 117.389 117.389 118.818 -1.429 RESID 122 (D): HA 4.550 4.550 4.447 0.103 RESID 122 (D): C 178.107 178.107 178.030 0.077 RESID 122 (D): CA 58.175 58.175 57.306 0.869 RESID 122 (D): CB 43.694 43.694 40.822 2.872 RESID 122 (D): H 7.245 7.245 8.560 -1.315 RESID 123 (T): N 116.546 116.546 116.491 0.055 RESID 123 (T): HA 3.830 3.830 3.901 -0.071 RESID 123 (T): C 174.696 174.696 176.436 -1.740 RESID 123 (T): CA 69.447 69.447 66.456 2.991 RESID 123 (T): CB 67.803 67.803 68.803 -1.000 RESID 123 (T): H 7.639 7.639 7.369 0.270 RESID 124 (I): N 118.736 118.736 121.258 -2.522 RESID 124 (I): HA 4.393 4.393 3.648 0.745 RESID 124 (I): C 179.051 179.051 178.302 0.749 RESID 124 (I): CA 65.453 65.453 63.441 2.013 RESID 124 (I): CB 39.578 39.578 36.520 3.058 RESID 124 (I): H 8.078 8.078 8.064 0.014 RESID 125 (S): N 110.921 110.921 116.216 -5.295 RESID 125 (S): HA 4.177 4.177 4.138 0.039 RESID 125 (S): C 178.729 178.729 176.238 2.491 RESID 125 (S): CA 61.619 61.619 61.642 -0.023 RESID 125 (S): CB 63.263 63.263 62.852 0.411 RESID 125 (S): H 7.397 7.397 8.425 -1.028 RESID 126 (K): N 119.572 119.572 118.330 1.242 RESID 126 (K): HA 4.247 4.247 4.271 -0.024 RESID 126 (K): C 178.407 178.407 176.967 1.440 RESID 126 (K): CA 58.019 58.019 56.197 1.821 RESID 126 (K): CB 31.874 31.874 32.174 -0.300 RESID 126 (K): H 8.457 8.457 8.036 0.421 RESID 127 (L): N 119.633 119.633 116.757 2.876 RESID 127 (L): HA 4.565 4.565 4.454 0.111 RESID 127 (L): C 176.542 176.542 177.663 -1.121 RESID 127 (L): CA 54.291 54.291 54.806 -0.515 RESID 127 (L): CB 40.451 40.451 43.547 -3.096 RESID 127 (L): H 7.753 7.753 7.423 0.330 RESID 128 (G): N 107.827 107.827 109.031 -1.204 RESID 128 (G): C 179.094 179.094 173.839 5.255 RESID 128 (G): CA 46.903 46.903 45.628 1.275 RESID 128 (G): H 7.773 7.773 8.252 -0.479 RESID 129 (N): N 115.879 115.879 122.532 -6.653 RESID 129 (N): HA 4.352 4.352 4.763 -0.411 RESID 129 (N): C 175.028 175.028 174.737 0.291 RESID 129 (N): CA 54.261 54.261 52.475 1.786 RESID 129 (N): CB 37.040 37.040 38.901 -1.861 RESID 129 (N): H 8.246 8.246 8.611 -0.365 RESID 131 (K): HA 4.694 4.694 4.875 -0.181 RESID 131 (K): C 178.450 178.450 175.488 2.962 RESID 131 (K): CA 56.554 56.554 56.031 0.523 RESID 131 (K): CB 33.204 33.204 31.526 1.678 RESID 132 (E): N 119.297 119.297 121.886 -2.589 RESID 132 (E): HA 3.873 3.873 4.215 -0.342 RESID 132 (E): C 175.318 175.318 176.302 -0.984 RESID 132 (E): CA 56.923 56.923 56.786 0.137 RESID 132 (E): CB 27.803 27.803 30.434 -2.631 RESID 132 (E): H 8.699 8.699 8.679 0.020 RESID 133 (F): N 114.296 114.296 118.067 -3.771 RESID 133 (F): HA 5.067 5.067 4.968 0.099 RESID 133 (F): C 177.785 177.785 175.067 2.718 RESID 133 (F): CA 55.201 55.201 56.282 -1.081 RESID 133 (F): CB 40.249 40.249 38.584 1.665 RESID 133 (F): H 6.669 6.669 7.870 -1.201 RESID 134 (Y): N 121.046 121.046 122.122 -1.076 RESID 134 (Y): HA 4.973 4.973 4.978 -0.005 RESID 134 (Y): C 176.219 176.219 175.885 0.334 RESID 134 (Y): CA 59.506 59.506 57.153 2.353 RESID 134 (Y): CB 41.658 41.658 40.051 1.607 RESID 134 (Y): H 9.230 9.230 8.338 0.892 RESID 135 (R): N 119.639 119.639 119.836 -0.197 RESID 135 (R): HA 5.908 5.908 5.432 0.476 RESID 135 (R): C 174.353 174.353 174.035 0.318 RESID 135 (R): CA 54.758 54.758 54.581 0.177 RESID 135 (R): CB 32.187 32.187 34.230 -2.043 RESID 135 (R): H 9.896 9.896 8.897 0.999 RESID 136 (L): N 126.108 126.108 118.888 7.220 RESID 136 (L): HA 4.858 4.858 5.880 -1.022 RESID 136 (L): C 173.131 173.131 175.658 -2.527 RESID 136 (L): CA 54.731 54.731 53.244 1.487 RESID 136 (L): CB 42.989 42.989 45.420 -2.431 RESID 136 (L): H 8.601 8.601 9.081 -0.480 RESID 137 (R): N 124.421 124.421 123.369 1.052 RESID 137 (R): HA 3.540 3.540 5.050 -1.510 RESID 137 (R): C 174.010 174.010 175.000 -0.990 RESID 137 (R): CA 54.484 54.484 54.724 -0.240 RESID 137 (R): CB 32.265 32.265 34.068 -1.803 RESID 137 (R): H 9.230 9.230 8.680 0.550 RESID 138 (L): N 125.827 125.827 127.246 -1.419 RESID 138 (L): HA 4.449 4.449 5.076 -0.627 RESID 138 (L): C 175.940 175.940 176.853 -0.913 RESID 138 (L): CA 53.870 53.870 53.746 0.124 RESID 138 (L): CB 41.580 41.580 42.327 -0.747 RESID 138 (L): H 8.640 8.640 9.262 -0.622 RESID 139 (G): N 113.171 113.171 112.756 0.415 RESID 139 (G): C 174.353 174.353 174.178 0.175 RESID 139 (G): CA 48.782 48.782 46.096 2.686 RESID 139 (G): H 8.578 8.578 9.411 -0.833 RESID 140 (I): N 112.046 112.046 120.363 -8.317 RESID 140 (I): HA 4.761 4.761 4.571 0.190 RESID 140 (I): C 178.707 178.707 175.014 3.693 RESID 140 (I): CA 60.837 60.837 59.632 1.205 RESID 140 (I): CB 42.050 42.050 38.935 3.115 RESID 140 (I): H 8.125 8.125 8.834 -0.709 RESID 141 (G): N 116.265 116.265 108.732 7.533 RESID 141 (G): C 167.232 167.232 172.244 -5.012 RESID 141 (G): CA 45.416 45.416 43.761 1.655 RESID 141 (G): H 9.411 9.411 7.855 1.556 RESID 142 (H): N 113.452 113.452 115.717 -2.265 RESID 142 (H): HA 4.365 4.365 4.924 -0.559 RESID 142 (H): C 175.640 175.640 172.955 2.685 RESID 142 (H): CA 53.087 53.087 52.837 0.250 RESID 142 (H): CB 34.613 34.613 31.564 3.049 RESID 142 (H): H 7.578 7.578 8.282 -0.704 RESID 143 (P): HA 4.623 4.623 4.403 0.220 RESID 143 (P): C 176.842 176.842 175.801 1.041 RESID 143 (P): CA 62.922 62.922 63.304 -0.382 RESID 143 (P): CB 32.828 32.828 32.054 0.774 RESID 144 (G): N 106.468 106.468 111.040 -4.572 RESID 144 (G): C 173.411 173.411 173.386 0.025 RESID 144 (G): CA 45.221 45.221 45.195 0.026 RESID 144 (G): H 8.133 8.133 8.328 -0.195 RESID 145 (H): N 117.271 117.271 121.876 -4.605 RESID 145 (H): HA 4.534 4.534 4.817 -0.283 RESID 145 (H): C 176.636 176.636 175.664 0.972 RESID 145 (H): CA 57.079 57.079 55.707 1.372 RESID 145 (H): CB 34.144 34.144 31.034 3.110 RESID 145 (H): H 7.067 7.067 8.395 -1.328 RESID 146 (K): HA 4.242 4.242 4.076 0.166 RESID 146 (K): C 178.429 178.429 178.090 0.339 RESID 146 (K): CA 59.547 59.547 59.639 -0.092 RESID 146 (K): CB 32.266 32.266 32.464 -0.198 RESID 147 (D): N 122.171 122.171 117.897 4.274 RESID 147 (D): HA 4.637 4.637 4.575 0.062 RESID 147 (D): C 177.442 177.442 177.220 0.222 RESID 147 (D): CA 56.140 56.140 56.408 -0.268 RESID 147 (D): CB 40.093 40.093 40.698 -0.605 RESID 147 (D): H 10.805 10.805 8.717 2.088 RESID 148 (K): N 116.546 116.546 119.263 -2.717 RESID 148 (K): HA 4.514 4.514 4.346 0.168 RESID 148 (K): C 177.163 177.163 177.207 -0.044 RESID 148 (K): CA 55.827 55.827 55.486 0.341 RESID 148 (K): CB 34.613 34.613 31.383 3.230 RESID 148 (K): H 7.775 7.775 8.160 -0.385 RESID 149 (V): N 121.046 121.046 121.655 -0.609 RESID 149 (V): HA 3.245 3.245 3.253 -0.008 RESID 149 (V): C 176.241 176.241 176.320 -0.079 RESID 149 (V): CA 68.195 68.195 64.500 3.695 RESID 149 (V): CB 32.109 32.109 31.388 0.721 RESID 149 (V): H 7.366 7.366 7.398 -0.032 RESID 150 (A): N 121.889 121.889 121.689 0.200 RESID 150 (A): HA 4.049 4.049 3.915 0.134 RESID 150 (A): C 180.016 180.016 178.767 1.249 RESID 150 (A): CA 55.827 55.827 54.821 1.006 RESID 150 (A): CB 17.627 17.627 18.148 -0.520 RESID 150 (A): H 8.675 8.675 7.844 0.831 RESID 151 (G): N 102.202 102.202 105.284 -3.082 RESID 151 (G): C 175.919 175.919 175.520 0.399 RESID 151 (G): CA 45.964 45.964 46.931 -0.967 RESID 151 (G): H 8.366 8.366 7.705 0.661 RESID 152 (Y): N 123.296 123.296 120.038 3.258 RESID 152 (Y): HA 4.231 4.231 4.470 -0.239 RESID 152 (Y): C 179.694 179.694 178.717 0.977 RESID 152 (Y): CA 61.385 61.385 57.950 3.435 RESID 152 (Y): CB 40.484 40.484 38.223 2.261 RESID 152 (Y): H 7.942 7.942 7.155 0.787 RESID 153 (V): N 112.890 112.890 116.793 -3.903 RESID 153 (V): HA 4.028 4.028 3.999 0.029 RESID 153 (V): C 175.620 175.620 176.524 -0.904 RESID 153 (V): CA 65.142 65.142 65.290 -0.148 RESID 153 (V): CB 31.091 31.091 31.732 -0.641 RESID 153 (V): H 8.618 8.618 7.877 0.741 RESID 154 (L): N 117.108 117.108 112.258 4.850 RESID 154 (L): HA 4.717 4.717 4.803 -0.086 RESID 154 (L): C 175.297 175.297 176.197 -0.900 RESID 154 (L): CA 53.948 53.948 53.308 0.640 RESID 154 (L): CB 40.641 40.641 41.036 -0.395 RESID 154 (L): H 6.897 6.897 7.873 -0.976 RESID 155 (G): N 107.827 107.827 108.374 -0.547 RESID 155 (G): C 171.844 171.844 173.444 -1.600 RESID 155 (G): CA 43.615 43.615 43.784 -0.169 RESID 155 (G): H 7.351 7.351 7.436 -0.085 RESID 156 (K): N 118.233 118.233 119.939 -1.706 RESID 156 (K): HA 4.656 4.656 4.572 0.084 RESID 156 (K): C 176.541 176.541 176.906 -0.365 RESID 156 (K): CA 54.887 54.887 55.796 -0.909 RESID 156 (K): CB 33.518 33.518 33.449 0.069 RESID 156 (K): H 8.154 8.154 8.348 -0.194 RESID 157 (A): N 130.608 130.608 126.705 3.903 RESID 157 (A): HA 4.394 4.394 4.638 -0.244 RESID 157 (A): C 175.876 175.876 175.283 0.593 RESID 157 (A): CA 50.895 50.895 49.505 1.390 RESID 157 (A): CB 17.784 17.784 18.705 -0.921 RESID 157 (A): H 9.777 9.777 8.162 1.615 RESID 158 (P): HA 4.516 4.516 4.518 -0.002 RESID 158 (P): C 176.532 176.532 177.088 -0.556 RESID 158 (P): CA 62.167 62.167 62.139 0.028 RESID 158 (P): CB 32.343 32.343 32.320 0.023 RESID 159 (A): N 123.733 123.733 124.825 -1.092 RESID 159 (A): HA 4.044 4.044 3.980 0.064 RESID 159 (A): C 179.706 179.706 179.652 0.054 RESID 159 (A): CA 56.766 56.766 55.361 1.405 RESID 159 (A): CB 18.879 18.879 18.536 0.343 RESID 159 (A): H 8.575 8.575 8.616 -0.041 RESID 160 (K): N 116.796 116.796 116.905 -0.109 RESID 160 (K): HA 4.157 4.157 4.024 0.133 RESID 160 (K): C 179.115 179.115 178.137 0.978 RESID 160 (K): CA 58.958 58.958 58.981 -0.023 RESID 160 (K): CB 31.561 31.561 31.945 -0.384 RESID 160 (K): H 8.883 8.883 8.290 0.593 RESID 161 (E): N 118.514 118.514 117.697 0.817 RESID 161 (E): HA 4.114 4.114 4.124 -0.010 RESID 161 (E): C 178.707 178.707 178.866 -0.159 RESID 161 (E): CA 59.349 59.349 57.949 1.400 RESID 161 (E): CB 31.247 31.247 29.713 1.534 RESID 161 (E): H 6.988 6.988 7.710 -0.722 RESID 162 (Q): N 120.202 120.202 118.863 1.339 RESID 162 (Q): HA 3.700 3.700 4.001 -0.301 RESID 162 (Q): C 177.184 177.184 178.294 -1.110 RESID 162 (Q): CA 58.019 58.019 58.455 -0.436 RESID 162 (Q): CB 28.273 28.273 28.132 0.141 RESID 162 (Q): H 8.988 8.988 8.371 0.617 RESID 163 (E): N 117.952 117.952 119.657 -1.705 RESID 163 (E): HA 4.140 4.140 4.179 -0.039 RESID 163 (E): C 180.273 180.273 178.719 1.554 RESID 163 (E): CA 59.897 59.897 59.003 0.894 RESID 163 (E): CB 29.760 29.760 28.552 1.208 RESID 163 (E): H 8.063 8.063 8.093 -0.030 RESID 164 (C): N 118.796 118.796 117.488 1.308 RESID 164 (C): HA 4.140 4.140 4.378 -0.238 RESID 164 (C): C 176.562 176.562 176.340 0.222 RESID 164 (C): CA 63.420 63.420 61.444 1.976 RESID 164 (C): CB 26.316 26.316 26.714 -0.398 RESID 164 (C): H 7.306 7.306 8.140 -0.834 RESID 165 (L): N 121.327 121.327 122.660 -1.333 RESID 165 (L): HA 4.297 4.297 4.091 0.206 RESID 165 (L): C 179.029 179.029 178.085 0.944 RESID 165 (L): CA 58.410 58.410 57.950 0.460 RESID 165 (L): CB 42.285 42.285 41.833 0.452 RESID 165 (L): H 8.357 8.357 7.506 0.851 RESID 166 (D): N 119.358 119.358 118.202 1.156 RESID 166 (D): HA 4.231 4.231 4.464 -0.233 RESID 166 (D): C 179.029 179.029 177.955 1.074 RESID 166 (D): CA 57.392 57.392 57.371 0.021 RESID 166 (D): CB 39.701 39.701 41.044 -1.343 RESID 166 (D): H 9.169 9.169 8.260 0.909 RESID 167 (A): N 122.171 122.171 121.016 1.155 RESID 167 (A): HA 4.322 4.322 4.300 0.022 RESID 167 (A): C 180.616 180.616 179.050 1.566 RESID 167 (A): CA 54.966 54.966 54.807 0.159 RESID 167 (A): CB 18.488 18.488 18.508 -0.020 RESID 167 (A): H 7.745 7.745 7.472 0.273 RESID 168 (A): N 122.452 122.452 118.894 3.558 RESID 168 (A): HA 4.064 4.064 4.202 -0.138 RESID 168 (A): C 180.917 180.917 178.684 2.233 RESID 168 (A): CA 55.435 55.435 54.368 1.067 RESID 168 (A): CB 17.705 17.705 18.618 -0.913 RESID 168 (A): H 8.164 8.164 7.642 0.522 RESID 169 (V): N 124.702 124.702 116.598 8.104 RESID 169 (V): HA 3.442 3.442 3.758 -0.316 RESID 169 (V): C 177.442 177.442 177.108 0.334 RESID 169 (V): CA 67.725 67.725 65.730 1.995 RESID 169 (V): CB 31.639 31.639 32.085 -0.446 RESID 169 (V): H 9.052 9.052 7.334 1.718 RESID 170 (D): N 119.358 119.358 120.547 -1.189 RESID 170 (D): HA 4.235 4.235 4.249 -0.014 RESID 170 (D): C 178.750 178.750 177.892 0.858 RESID 170 (D): CA 57.862 57.862 58.120 -0.258 RESID 170 (D): CB 40.719 40.719 40.956 -0.237 RESID 170 (D): H 8.139 8.139 7.608 0.531 RESID 171 (E): N 119.639 119.639 117.926 1.713 RESID 171 (E): HA 4.142 4.142 3.886 0.256 RESID 171 (E): C 179.050 179.050 178.884 0.166 RESID 171 (E): CA 58.175 58.175 58.911 -0.737 RESID 171 (E): CB 28.116 28.116 28.409 -0.293 RESID 171 (E): H 7.821 7.821 7.678 0.143 RESID 172 (S): N 119.251 119.251 116.299 2.952 RESID 172 (S): HA 3.818 3.818 4.175 -0.357 RESID 172 (S): C 175.919 175.919 176.804 -0.885 RESID 172 (S): CA 64.594 64.594 62.282 2.312 RESID 172 (S): CB 62.794 62.794 63.015 -0.221 RESID 172 (S): H 8.457 8.457 7.994 0.463 RESID 173 (V): N 121.889 121.889 117.906 3.983 RESID 173 (V): HA 3.462 3.462 3.896 -0.434 RESID 173 (V): C 178.407 178.407 176.687 1.720 RESID 173 (V): CA 67.803 67.803 65.109 2.694 RESID 173 (V): CB 31.404 31.404 30.945 0.459 RESID 173 (V): H 8.316 8.316 8.010 0.306 RESID 174 (R): N 118.796 118.796 118.790 0.006 RESID 174 (R): HA 4.132 4.132 4.277 -0.145 RESID 174 (R): C 180.938 180.938 178.270 2.668 RESID 174 (R): CA 59.506 59.506 58.681 0.825 RESID 174 (R): CB 30.073 30.073 30.248 -0.175 RESID 174 (R): H 7.669 7.669 7.629 0.040 RESID 175 (C): N 117.070 117.070 117.806 -0.736 RESID 175 (C): HA 4.327 4.327 4.265 0.062 RESID 175 (C): C 176.541 176.541 176.184 0.357 RESID 175 (C): CA 64.437 64.437 60.568 3.869 RESID 175 (C): CB 27.255 27.255 26.957 0.297 RESID 175 (C): H 8.649 8.649 8.446 0.203 RESID 176 (L): N 125.264 125.264 120.811 4.453 RESID 176 (L): HA 4.080 4.080 4.019 0.061 RESID 176 (L): C 178.450 178.450 179.117 -0.667 RESID 176 (L): CA 57.862 57.862 57.525 0.337 RESID 176 (L): CB 41.893 41.893 41.253 0.640 RESID 176 (L): H 8.699 8.699 7.499 1.200 RESID 177 (E): N 118.260 118.260 119.174 -0.914 RESID 177 (E): HA 3.761 3.761 4.061 -0.300 RESID 177 (E): C 179.029 179.029 178.731 0.298 RESID 177 (E): CA 60.523 60.523 59.070 1.453 RESID 177 (E): CB 29.212 29.212 29.695 -0.483 RESID 177 (E): H 7.533 7.533 7.498 0.035 RESID 178 (I): N 118.788 118.788 120.004 -1.216 RESID 178 (I): HA 3.677 3.677 3.791 -0.114 RESID 178 (I): C 177.785 177.785 178.226 -0.441 RESID 178 (I): CA 65.142 65.142 63.008 2.134 RESID 178 (I): CB 38.527 38.527 36.813 1.714 RESID 178 (I): H 7.384 7.384 7.358 0.026 RESID 179 (L): N 123.577 123.577 120.829 2.748 RESID 179 (L): HA 3.700 3.700 4.053 -0.353 RESID 179 (L): C 178.129 178.129 179.214 -1.085 RESID 179 (L): CA 58.645 58.645 58.219 0.426 RESID 179 (L): CB 41.893 41.893 41.997 -0.104 RESID 179 (L): H 8.503 8.503 8.464 0.039 RESID 180 (M): N 113.171 113.171 113.248 -0.077 RESID 180 (M): HA 4.186 4.186 4.311 -0.125 RESID 180 (M): C 176.498 176.498 177.216 -0.718 RESID 180 (M): CA 55.905 55.905 58.191 -2.285 RESID 180 (M): CB 31.013 31.013 33.038 -2.025 RESID 180 (M): H 7.139 7.139 7.461 -0.322 RESID 181 (K): N 117.952 117.952 114.176 3.776 RESID 181 (K): HA 4.273 4.273 4.325 -0.052 RESID 181 (K): C 176.542 176.542 177.650 -1.108 RESID 181 (K): CA 58.723 58.723 57.470 1.253 RESID 181 (K): CB 34.927 34.927 32.689 2.238 RESID 181 (K): H 7.665 7.665 7.394 0.271 RESID 182 (D): N 116.827 116.827 118.841 -2.014 RESID 182 (D): HA 4.920 4.920 4.735 0.185 RESID 182 (D): C 177.485 177.485 175.641 1.844 RESID 182 (D): CA 54.887 54.887 55.008 -0.121 RESID 182 (D): CB 44.790 44.790 43.550 1.240 RESID 182 (D): H 9.191 9.191 8.314 0.877 RESID 183 (G): N 110.358 110.358 106.314 4.044 RESID 183 (G): C 173.410 173.410 174.662 -1.252 RESID 183 (G): CA 44.641 44.641 44.174 0.467 RESID 183 (G): H 7.745 7.745 7.389 0.356 RESID 184 (L): N 118.796 118.796 123.050 -4.254 RESID 184 (L): HA 3.700 3.700 3.813 -0.113 RESID 184 (L): C 177.506 177.506 178.689 -1.183 RESID 184 (L): CA 58.410 58.410 58.203 0.207 RESID 184 (L): CB 42.206 42.206 41.908 0.298 RESID 184 (L): H 8.381 8.381 8.490 -0.109 RESID 185 (T): N 115.421 115.421 113.233 2.188 RESID 185 (T): HA 3.819 3.819 3.947 -0.128 RESID 185 (T): C 176.520 176.520 176.476 0.044 RESID 185 (T): CA 67.021 67.021 66.209 0.812 RESID 185 (T): CB 68.351 68.351 68.565 -0.214 RESID 185 (T): H 8.336 8.336 8.288 0.048 RESID 186 (K): N 120.202 120.202 122.661 -2.459 RESID 186 (K): HA 3.958 3.958 3.987 -0.029 RESID 186 (K): C 179.329 179.329 178.096 1.233 RESID 186 (K): CA 59.547 59.547 58.836 0.711 RESID 186 (K): CB 32.343 32.343 31.862 0.481 RESID 186 (K): H 8.237 8.237 7.897 0.340 RESID 187 (A): N 121.889 121.889 120.568 1.321 RESID 187 (A): HA 3.913 3.913 3.971 -0.058 RESID 187 (A): C 178.772 178.772 179.558 -0.786 RESID 187 (A): CA 55.905 55.905 54.938 0.967 RESID 187 (A): CB 19.584 19.584 17.985 1.599 RESID 187 (A): H 7.566 7.566 7.442 0.124 RESID 188 (Q): N 117.952 117.952 118.996 -1.044 RESID 188 (Q): HA 3.809 3.809 3.844 -0.035 RESID 188 (Q): C 176.863 176.863 178.130 -1.267 RESID 188 (Q): CA 59.036 59.036 58.629 0.407 RESID 188 (Q): CB 29.056 29.056 28.362 0.694 RESID 188 (Q): H 9.125 9.125 8.117 1.008 RESID 189 (N): N 117.100 117.100 116.839 0.261 RESID 189 (N): HA 4.426 4.426 4.347 0.079 RESID 189 (N): C 177.463 177.463 177.473 -0.010 RESID 189 (N): CA 55.670 55.670 56.189 -0.519 RESID 189 (N): CB 37.979 37.979 38.593 -0.614 RESID 189 (N): H 8.275 8.275 8.328 -0.053 RESID 190 (R): N 117.389 117.389 119.244 -1.855 RESID 190 (R): HA 4.495 4.495 4.119 0.376 RESID 190 (R): C 178.428 178.428 179.155 -0.727 RESID 190 (R): CA 59.036 59.036 58.693 0.343 RESID 190 (R): CB 29.760 29.760 30.263 -0.503 RESID 190 (R): H 7.230 7.230 7.383 -0.153 RESID 191 (L): N 122.155 122.155 122.693 -0.538 RESID 191 (L): HA 4.140 4.140 3.972 0.168 RESID 191 (L): C 179.373 179.373 178.152 1.221 RESID 191 (L): CA 58.645 58.645 58.046 0.599 RESID 191 (L): CB 41.502 41.502 42.007 -0.505 RESID 191 (L): H 8.624 8.624 8.593 0.031 RESID 192 (H): N 113.452 113.452 112.605 0.847 RESID 192 (H): HA 5.091 5.091 4.747 0.344 RESID 192 (H): C 177.163 177.163 176.113 1.050 RESID 192 (H): CA 57.001 57.001 56.455 0.546 RESID 192 (H): CB 28.351 28.351 28.221 0.130 RESID 192 (H): H 9.017 9.017 7.666 1.351 RESID 193 (T): N 110.077 110.077 115.692 -5.615 RESID 193 (T): HA 4.499 4.499 4.297 0.202 RESID 193 (T): C 174.053 174.053 173.887 0.166 RESID 193 (T): CA 62.011 62.011 63.907 -1.896 RESID 193 (T): CB 69.995 69.995 69.619 0.376 RESID 193 (T): H 7.632 7.632 7.456 0.176 RESID 194 (F): N 124.702 124.702 124.592 0.110 RESID 194 (F): HA 4.449 4.449 4.492 -0.043 RESID 194 (F): C 175.640 175.640 173.396 2.244 RESID 194 (F): CA 59.271 59.271 58.497 0.774 RESID 194 (F): CB 39.858 39.858 39.195 0.663 RESID 194 (F): H 7.722 7.722 7.835 -0.113 RESID 195 (K): N 128.639 128.639 124.753 3.886 RESID 195 (K): HA 4.195 4.195 5.577 -1.382 RESID 195 (K): C 174.032 174.032 174.943 -0.911 RESID 195 (K): CA 56.453 56.453 53.174 3.279 RESID 195 (K): CB 34.927 34.927 36.137 -1.210 RESID 195 (K): H 7.615 7.615 7.560 0.055 RESID 196 (A): N 129.483 129.483 125.818 3.665 RESID 196 (A): HA 4.279 4.279 4.342 -0.063 RESID 196 (A): C 175.619 175.619 176.426 -0.807 RESID 196 (A): CA 52.148 52.148 52.068 0.080 RESID 196 (A): CB 20.602 20.602 18.266 2.336 RESID 196 (A): H 8.324 8.324 8.416 -0.092 N HA C CA CB H RESID 3 (S): 3.175 -0.334 -0.819 -1.396 0.071 -0.025 RESID 4 (Q): 3.365 -0.108 0.531 0.089 0.537 0.688 RESID 5 (P): ----- 0.010 0.119 1.693 0.512 ----- RESID 6 (I): -10.912 0.406 -0.075 -2.416 -0.015 -0.626 RESID 7 (K): -6.561 0.283 -0.167 -0.723 3.021 1.330 RESID 8 (L): 11.453 -0.053 -2.845 -0.396 0.073 0.244 RESID 9 (L): 10.633 0.104 -2.162 0.776 1.646 0.780 RESID 10 (V): 9.847 0.053 -0.941 -0.500 1.279 0.065 RESID 11 (G): 4.301 ----- -1.683 1.527 ----- 0.059 RESID 12 (L): -5.090 -0.438 1.373 1.998 -3.418 -0.252 RESID 13 (A): -2.939 -0.130 2.234 2.849 5.025 0.543 RESID 14 (N): 0.214 -0.253 -1.789 0.166 1.737 0.548 RESID 17 (P): ----- 0.125 1.765 0.742 -0.238 ----- RESID 18 (E): 2.789 0.021 0.122 0.530 -0.505 1.342 RESID 19 (Y): -0.310 -1.352 0.753 2.375 1.649 0.086 RESID 20 (A): 1.117 0.246 1.075 2.064 1.377 -0.068 RESID 21 (K): 0.296 0.601 -0.476 -2.776 0.068 0.993 RESID 22 (T): -5.790 0.199 1.143 -2.049 2.251 0.306 RESID 23 (R): -4.812 0.496 0.280 2.600 1.479 0.227 RESID 24 (H): -0.174 -0.543 -1.537 -2.128 0.353 -0.138 RESID 25 (N): -1.121 0.120 -0.798 -0.121 0.891 0.020 RESID 26 (A): -3.164 0.733 -0.929 -0.934 0.290 -0.344 RESID 27 (G): -4.805 ----- 0.274 0.513 ----- 1.195 RESID 28 (A): -1.461 -0.155 0.545 1.623 0.097 -0.396 RESID 29 (W): -2.310 0.347 2.031 -2.335 -1.543 -0.866 RESID 30 (V): 0.634 -0.290 -0.973 0.717 1.386 -0.267 RESID 31 (V): -4.216 -0.526 -1.060 0.968 0.719 -0.204 RESID 32 (E): -1.359 -0.124 1.103 0.708 0.823 0.856 RESID 33 (E): -0.628 0.525 -1.034 -0.374 -0.085 0.490 RESID 34 (L): 1.212 0.078 -0.502 0.592 0.920 0.611 RESID 35 (A): -3.064 -0.063 -0.155 0.435 -1.090 0.326 RESID 36 (R): 0.937 -0.021 2.834 0.993 0.063 0.515 RESID 37 (I): 0.498 -0.113 -0.340 0.274 0.443 0.133 RESID 38 (H): 0.681 -0.216 -1.554 0.937 -0.636 -0.287 RESID 39 (N): -0.952 -0.101 0.159 0.792 0.453 0.116 RESID 40 (V): 1.545 -0.044 -0.714 0.289 1.029 1.129 RESID 41 (T): 2.445 -0.046 -0.392 0.136 1.487 -0.020 RESID 42 (L): 0.642 -0.258 -0.863 0.157 1.375 0.589 RESID 43 (K): -2.900 0.083 0.130 -0.490 2.122 -0.100 RESID 44 (N): -2.605 -0.315 -0.335 1.355 0.339 -0.097 RESID 45 (E): 2.645 -0.425 -0.829 -0.138 0.571 0.439 RESID 46 (P): ----- -0.007 -1.740 1.861 -0.211 ----- RESID 47 (K): 1.564 0.198 -2.427 -0.515 1.220 0.401 RESID 48 (F): -1.755 0.342 -3.815 -2.592 0.247 0.271 RESID 49 (F): -4.641 -0.254 0.745 -1.003 -0.510 -0.403 RESID 50 (G): 32.757 ----- -1.211 1.962 ----- -0.784 RESID 51 (L): -1.753 -0.382 0.016 -1.056 1.448 0.181 RESID 52 (T): -3.073 0.079 -0.708 -0.574 1.084 0.067 RESID 53 (G): -3.797 ----- -0.041 0.905 ----- -1.269 RESID 54 (R): 0.055 0.011 -1.266 0.136 0.301 0.100 RESID 55 (L): 0.600 -0.205 -0.886 0.668 0.641 -0.255 RESID 56 (L): -3.516 0.359 -0.222 -1.041 1.725 -0.178 RESID 57 (I): 2.744 -0.281 0.079 0.842 -0.095 0.299 RESID 58 (N): 3.226 0.069 -0.249 -1.075 0.270 0.392 RESID 59 (S): -9.517 -0.758 -0.019 2.002 -3.188 0.397 RESID 60 (Q): -0.657 -0.097 0.654 0.269 -1.087 0.022 RESID 61 (E): -2.523 0.313 -0.424 -0.126 2.949 -0.104 RESID 62 (L): 2.252 -0.340 -0.496 -0.171 1.897 0.524 RESID 63 (R): -0.963 0.032 0.455 1.568 -2.289 -1.172 RESID 64 (V): -5.663 0.512 0.924 -1.603 -0.922 -0.455 RESID 65 (L): -5.912 -0.030 0.022 0.000 1.226 -0.319 RESID 66 (I): 1.053 -0.097 0.532 1.530 -0.104 0.064 RESID 67 (P): ----- -0.295 1.206 0.471 0.409 ----- RESID 68 (T): -0.033 0.085 -1.955 -4.232 -1.737 0.473 RESID 69 (T): -7.742 -0.486 2.445 -0.903 2.782 -1.162 RESID 70 (F): -13.513 -0.140 3.856 3.212 0.116 -0.656 RESID 71 (M): 3.601 -0.058 2.566 1.361 -0.804 0.857 RESID 72 (N): -0.536 -0.434 -3.595 -0.549 -2.221 0.834 RESID 73 (L): -0.691 0.687 -0.658 -2.627 2.307 -0.525 RESID 74 (S): -3.257 -0.072 -1.173 1.511 3.666 -0.277 RESID 75 (G): -2.019 ----- -1.390 1.337 ----- 1.746 RESID 76 (K): -2.231 -0.096 0.052 0.026 0.491 -0.173 RESID 77 (A): -3.034 0.032 -2.153 -0.164 2.024 -1.359 RESID 78 (I): -3.602 -0.573 -0.739 0.744 1.480 -1.000 RESID 79 (A): -5.022 -0.030 0.062 -0.377 0.356 -0.066 RESID 80 (A): -2.680 0.083 1.022 0.565 0.225 -0.362 RESID 81 (L): -0.892 -0.672 0.139 1.266 1.029 -0.204 RESID 82 (A): 0.936 -0.002 0.551 1.167 -0.881 0.396 RESID 83 (N): -4.574 -0.010 0.417 -0.421 -0.512 0.625 RESID 84 (F): 3.337 -0.368 -0.086 1.938 1.683 -0.657 RESID 85 (Y): -5.459 0.550 -1.944 0.034 0.736 0.407 RESID 86 (Q): 2.272 -0.047 -0.029 0.462 -1.323 0.066 RESID 87 (I): 3.532 0.030 -0.890 1.746 2.626 1.388 RESID 88 (K): 1.959 -0.595 ----- 0.255 -0.374 0.309 RESID 89 (P): ----- -0.201 -1.606 0.865 0.006 ----- RESID 90 (E): -4.505 -0.144 -0.809 0.788 -0.252 0.279 RESID 91 (E): -0.317 0.547 0.724 -0.541 -0.215 0.051 RESID 92 (I): 1.589 -0.178 -0.918 1.802 2.177 0.749 RESID 93 (M): -1.128 -0.266 -1.176 -0.956 0.078 1.071 RESID 94 (V): 7.254 -0.793 1.063 2.199 -2.476 0.768 RESID 95 (A): 2.444 -0.048 -0.383 0.401 -1.573 0.854 RESID 96 (H): -0.641 0.390 -1.787 -1.704 -2.125 0.339 RESID 97 (D): -3.794 -0.350 2.619 0.422 -1.984 1.830 RESID 98 (E): 6.795 0.241 -1.250 -1.218 0.414 0.166 RESID 99 (L): 11.206 -0.229 1.366 2.275 1.695 -0.169 RESID 100 (D): -5.845 0.067 -1.003 -0.539 -0.918 0.417 RESID 101 (L): -0.516 -0.097 -1.741 -0.053 0.997 -0.068 RESID 103 (P): ----- 0.025 1.418 0.091 0.119 ----- RESID 104 (G): -0.037 ----- -0.367 0.679 ----- 0.798 RESID 105 (V): 2.255 -0.483 0.989 0.966 -0.408 0.369 RESID 106 (A): 6.536 -0.088 -1.072 1.226 1.632 0.781 RESID 107 (K): -7.518 0.083 1.278 -0.449 4.023 -0.322 RESID 108 (F): -4.001 1.262 3.305 -0.814 1.651 2.847 RESID 109 (K): -7.140 0.124 -0.864 2.228 3.790 0.460 RESID 110 (Q): 1.261 0.620 -0.439 1.167 -0.862 0.476 RESID 111 (G): -0.086 ----- -1.971 0.103 ----- -0.468 RESID 112 (G): -8.973 ----- 1.582 -1.296 ----- -0.452 RESID 113 (G): -5.551 ----- 1.990 -0.250 ----- 0.220 RESID 114 (H): -1.674 -0.578 ----- 1.109 0.399 -0.126 RESID 115 (G): 1.251 ----- 0.341 2.605 ----- -0.414 RESID 116 (G): 4.864 ----- 0.053 -0.463 ----- 2.768 RESID 117 (H): 5.881 -0.247 1.860 2.621 0.776 0.416 RESID 118 (N): ----- 0.019 1.410 -0.208 0.239 ----- RESID 119 (G): 3.998 ----- 1.073 0.048 ----- 1.490 RESID 120 (L): 4.053 -0.443 -0.487 2.757 2.238 0.458 RESID 121 (K): -2.288 -0.303 0.249 1.833 1.320 0.228 RESID 122 (D): -1.429 0.103 0.077 0.869 2.872 -1.315 RESID 123 (T): 0.055 -0.071 -1.740 2.991 -1.000 0.270 RESID 124 (I): -2.522 0.745 0.749 2.013 3.058 0.014 RESID 125 (S): -5.295 0.039 2.491 -0.023 0.411 -1.028 RESID 126 (K): 1.242 -0.024 1.440 1.821 -0.300 0.421 RESID 127 (L): 2.876 0.111 -1.121 -0.515 -3.096 0.330 RESID 128 (G): -1.204 ----- 5.255 1.275 ----- -0.479 RESID 129 (N): -6.653 -0.411 0.291 1.786 -1.861 -0.365 RESID 131 (K): ----- -0.181 2.962 0.523 1.678 ----- RESID 132 (E): -2.589 -0.342 -0.984 0.137 -2.631 0.020 RESID 133 (F): -3.771 0.099 2.718 -1.081 1.665 -1.201 RESID 134 (Y): -1.076 -0.005 0.334 2.353 1.607 0.892 RESID 135 (R): -0.197 0.476 0.318 0.177 -2.043 0.999 RESID 136 (L): 7.220 -1.022 -2.527 1.487 -2.431 -0.480 RESID 137 (R): 1.052 -1.510 -0.990 -0.240 -1.803 0.550 RESID 138 (L): -1.419 -0.627 -0.913 0.124 -0.747 -0.622 RESID 139 (G): 0.415 ----- 0.175 2.686 ----- -0.833 RESID 140 (I): -8.317 0.190 3.693 1.205 3.115 -0.709 RESID 141 (G): 7.533 ----- -5.012 1.655 ----- 1.556 RESID 142 (H): -2.265 -0.559 2.685 0.250 3.049 -0.704 RESID 143 (P): ----- 0.220 1.041 -0.382 0.774 ----- RESID 144 (G): -4.572 ----- 0.025 0.026 ----- -0.195 RESID 145 (H): -4.605 -0.283 0.972 1.372 3.110 -1.328 RESID 146 (K): ----- 0.166 0.339 -0.092 -0.198 ----- RESID 147 (D): 4.274 0.062 0.222 -0.268 -0.605 2.088 RESID 148 (K): -2.717 0.168 -0.044 0.341 3.230 -0.385 RESID 149 (V): -0.609 -0.008 -0.079 3.695 0.721 -0.032 RESID 150 (A): 0.200 0.134 1.249 1.006 -0.520 0.831 RESID 151 (G): -3.082 ----- 0.399 -0.967 ----- 0.661 RESID 152 (Y): 3.258 -0.239 0.977 3.435 2.261 0.787 RESID 153 (V): -3.903 0.029 -0.904 -0.148 -0.641 0.741 RESID 154 (L): 4.850 -0.086 -0.900 0.640 -0.395 -0.976 RESID 155 (G): -0.547 ----- -1.600 -0.169 ----- -0.085 RESID 156 (K): -1.706 0.084 -0.365 -0.909 0.069 -0.194 RESID 157 (A): 3.903 -0.244 0.593 1.390 -0.921 1.615 RESID 158 (P): ----- -0.002 -0.556 0.028 0.023 ----- RESID 159 (A): -1.092 0.064 0.054 1.405 0.343 -0.041 RESID 160 (K): -0.109 0.133 0.978 -0.023 -0.384 0.593 RESID 161 (E): 0.817 -0.010 -0.159 1.400 1.534 -0.722 RESID 162 (Q): 1.339 -0.301 -1.110 -0.436 0.141 0.617 RESID 163 (E): -1.705 -0.039 1.554 0.894 1.208 -0.030 RESID 164 (C): 1.308 -0.238 0.222 1.976 -0.398 -0.834 RESID 165 (L): -1.333 0.206 0.944 0.460 0.452 0.851 RESID 166 (D): 1.156 -0.233 1.074 0.021 -1.343 0.909 RESID 167 (A): 1.155 0.022 1.566 0.159 -0.020 0.273 RESID 168 (A): 3.558 -0.138 2.233 1.067 -0.913 0.522 RESID 169 (V): 8.104 -0.316 0.334 1.995 -0.446 1.718 RESID 170 (D): -1.189 -0.014 0.858 -0.258 -0.237 0.531 RESID 171 (E): 1.713 0.256 0.166 -0.737 -0.293 0.143 RESID 172 (S): 2.952 -0.357 -0.885 2.312 -0.221 0.463 RESID 173 (V): 3.983 -0.434 1.720 2.694 0.459 0.306 RESID 174 (R): 0.006 -0.145 2.668 0.825 -0.175 0.040 RESID 175 (C): -0.736 0.062 0.357 3.869 0.297 0.203 RESID 176 (L): 4.453 0.061 -0.667 0.337 0.640 1.200 RESID 177 (E): -0.914 -0.300 0.298 1.453 -0.483 0.035 RESID 178 (I): -1.216 -0.114 -0.441 2.134 1.714 0.026 RESID 179 (L): 2.748 -0.353 -1.085 0.426 -0.104 0.039 RESID 180 (M): -0.077 -0.125 -0.718 -2.285 -2.025 -0.322 RESID 181 (K): 3.776 -0.052 -1.108 1.253 2.238 0.271 RESID 182 (D): -2.014 0.185 1.844 -0.121 1.240 0.877 RESID 183 (G): 4.044 ----- -1.252 0.467 ----- 0.356 RESID 184 (L): -4.254 -0.113 -1.183 0.207 0.298 -0.109 RESID 185 (T): 2.188 -0.128 0.044 0.812 -0.214 0.048 RESID 186 (K): -2.459 -0.029 1.233 0.711 0.481 0.340 RESID 187 (A): 1.321 -0.058 -0.786 0.967 1.599 0.124 RESID 188 (Q): -1.044 -0.035 -1.267 0.407 0.694 1.008 RESID 189 (N): 0.261 0.079 -0.010 -0.519 -0.614 -0.053 RESID 190 (R): -1.855 0.376 -0.727 0.343 -0.503 -0.153 RESID 191 (L): -0.538 0.168 1.221 0.599 -0.505 0.031 RESID 192 (H): 0.847 0.344 1.050 0.546 0.130 1.351 RESID 193 (T): -5.615 0.202 0.166 -1.896 0.376 0.176 RESID 194 (F): 0.110 -0.043 2.244 0.774 0.663 -0.113 RESID 195 (K): 3.886 -1.382 -0.911 3.279 -1.210 0.055 RESID 196 (A): 3.665 -0.063 -0.807 0.080 2.336 -0.092 DATA CS_STAT_INFO N RMS: 4.666 ppm Count: 180 Average Difference: 0.179 +/- 4.675 ppm DATA CS_STAT_INFO HA RMS: 0.390 ppm Count: 210 Average Difference: 0.067 +/- 0.385 ppm DATA CS_STAT_INFO C RMS: 1.424 ppm Count: 189 Average Difference: -0.044 +/- 1.428 ppm DATA CS_STAT_INFO CA RMS: 1.399 ppm Count: 191 Average Difference: -0.494 +/- 1.312 ppm DATA CS_STAT_INFO CB RMS: 1.518 ppm Count: 172 Average Difference: -0.396 +/- 1.470 ppm DATA CS_STAT_INFO HN RMS: 0.731 ppm Count: 180 Average Difference: -0.198 +/- 0.706 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 2 (V): N 122.420 122.420 120.334 2.086 RESID 2 (V): HA 4.167 4.167 4.366 -0.199 RESID 2 (V): C 175.919 175.919 175.603 0.316 RESID 2 (V): CA 62.167 62.167 62.414 -0.247 RESID 2 (V): CB 33.109 33.109 32.630 0.479 RESID 2 (V): H 8.260 8.260 8.160 0.100 RESID 3 (S): N 119.915 119.915 123.384 -3.469 RESID 3 (S): HA 4.134 4.134 4.370 -0.236 RESID 3 (S): C 173.731 173.731 174.031 -0.300 RESID 3 (S): CA 58.253 58.253 59.511 -1.258 RESID 3 (S): CB 63.811 63.811 63.709 0.102 RESID 3 (S): H 8.381 8.381 8.945 -0.564 RESID 4 (Q): N 123.810 123.810 120.281 3.529 RESID 4 (Q): HA 4.469 4.469 4.706 -0.237 RESID 4 (Q): C 174.067 174.067 173.362 0.705 RESID 4 (Q): CA 53.478 53.478 53.367 0.111 RESID 4 (Q): CB 29.394 29.394 30.871 -1.477 RESID 4 (Q): H 8.412 8.412 8.085 0.327 RESID 5 (P): HA 4.346 4.346 4.541 -0.195 RESID 5 (P): C 176.242 176.242 175.933 0.309 RESID 5 (P): CA 64.328 64.328 62.523 1.805 RESID 5 (P): CB 32.547 32.547 32.202 0.345 RESID 6 (I): N 114.232 114.232 124.213 -9.981 RESID 6 (I): HA 4.171 4.171 3.973 0.198 RESID 6 (I): C 175.577 175.577 177.156 -1.579 RESID 6 (I): CA 59.036 59.036 62.848 -3.812 RESID 6 (I): CB 38.684 38.684 38.293 0.391 RESID 6 (I): H 7.745 7.745 8.473 -0.728 RESID 7 (K): N 121.791 121.791 124.835 -3.044 RESID 7 (K): HA 4.488 4.488 4.193 0.295 RESID 7 (K): C 175.898 175.898 176.649 -0.751 RESID 7 (K): CA 56.766 56.766 59.194 -2.428 RESID 7 (K): CB 37.281 37.281 33.749 3.532 RESID 7 (K): H 9.462 9.462 8.342 1.120 RESID 8 (L): N 122.642 122.642 111.011 11.631 RESID 8 (L): HA 5.187 5.187 5.440 -0.253 RESID 8 (L): C 171.543 171.543 174.684 -3.141 RESID 8 (L): CA 53.219 53.219 53.130 0.089 RESID 8 (L): CB 45.875 45.875 45.891 -0.016 RESID 8 (L): H 7.532 7.532 7.583 -0.051 RESID 9 (L): N 128.904 128.904 116.854 12.050 RESID 9 (L): HA 5.551 5.551 5.227 0.324 RESID 9 (L): C 173.410 173.410 175.281 -1.871 RESID 9 (L): CA 53.063 53.063 52.484 0.579 RESID 9 (L): CB 45.563 45.563 43.981 1.582 RESID 9 (L): H 8.900 8.900 7.985 0.915 RESID 10 (V): N 126.431 126.431 121.153 5.278 RESID 10 (V): HA 5.344 5.344 5.217 0.127 RESID 10 (V): C 174.353 174.353 175.977 -1.624 RESID 10 (V): CA 58.880 58.880 60.556 -1.675 RESID 10 (V): CB 35.250 35.250 32.843 2.407 RESID 10 (V): H 9.246 9.246 9.229 0.017 RESID 11 (G): N 115.421 115.421 114.877 0.544 RESID 11 (G): C 170.943 170.943 172.608 -1.665 RESID 11 (G): CA 45.172 45.172 43.494 1.678 RESID 11 (G): H 8.738 8.738 9.087 -0.349 RESID 12 (L): N 119.415 119.415 123.559 -4.144 RESID 12 (L): HA 4.216 4.216 4.667 -0.451 RESID 12 (L): C 176.498 176.498 175.723 0.775 RESID 12 (L): CA 55.749 55.749 54.143 1.606 RESID 12 (L): CB 40.328 40.328 43.473 -3.145 RESID 12 (L): H 7.423 7.423 8.415 -0.992 RESID 13 (A): N 121.608 121.608 121.952 -0.344 RESID 13 (A): HA 4.368 4.368 4.700 -0.332 RESID 13 (A): C 177.463 177.463 175.593 1.870 RESID 13 (A): CA 52.774 52.774 50.615 2.159 RESID 13 (A): CB 25.641 25.641 21.916 3.725 RESID 13 (A): H 8.627 8.627 8.082 0.545 RESID 14 (N): N 116.827 116.827 117.575 -0.748 RESID 14 (N): HA 4.404 4.404 4.967 -0.563 RESID 14 (N): C 173.431 173.431 173.849 -0.418 RESID 14 (N): CA 51.052 51.052 50.775 0.277 RESID 14 (N): CB 40.484 40.484 38.642 1.843 RESID 14 (N): H 8.896 8.896 8.418 0.478 RESID 17 (P): HA 4.357 4.357 4.257 0.100 RESID 17 (P): C 179.073 179.073 177.243 1.830 RESID 17 (P): CA 65.172 65.172 64.326 0.846 RESID 17 (P): CB 31.874 31.874 32.108 -0.234 RESID 18 (E): N 118.514 118.514 116.750 1.764 RESID 18 (E): HA 4.054 4.054 4.011 0.043 RESID 18 (E): C 177.807 177.807 177.852 -0.045 RESID 18 (E): CA 58.801 58.801 58.367 0.434 RESID 18 (E): CB 28.429 28.429 28.922 -0.493 RESID 18 (E): H 9.729 9.729 8.542 1.187 RESID 19 (Y): N 115.421 115.421 116.323 -0.902 RESID 19 (Y): HA 3.427 3.427 4.721 -1.294 RESID 19 (Y): C 177.549 177.549 176.881 0.668 RESID 19 (Y): CA 58.332 58.332 57.193 1.139 RESID 19 (Y): CB 39.701 39.701 38.308 1.393 RESID 19 (Y): H 7.268 7.268 7.359 -0.091 RESID 20 (A): N 123.858 123.858 122.096 1.762 RESID 20 (A): HA 4.429 4.429 4.438 -0.009 RESID 20 (A): C 178.365 178.365 177.238 1.127 RESID 20 (A): CA 55.983 55.983 53.960 2.023 RESID 20 (A): CB 19.741 19.741 18.379 1.362 RESID 20 (A): H 7.245 7.245 7.373 -0.128 RESID 21 (K): N 114.577 114.577 114.358 0.219 RESID 21 (K): HA 4.783 4.783 4.257 0.526 RESID 21 (K): C 176.541 176.541 176.859 -0.318 RESID 21 (K): CA 54.414 54.414 56.294 -1.880 RESID 21 (K): CB 32.109 32.109 31.835 0.274 RESID 21 (K): H 8.894 8.894 7.873 1.021 RESID 22 (T): N 111.202 111.202 117.548 -6.346 RESID 22 (T): HA 4.495 4.495 4.312 0.183 RESID 22 (T): C 175.277 175.277 174.760 0.517 RESID 22 (T): CA 61.306 61.306 63.179 -1.873 RESID 22 (T): CB 72.109 72.109 70.101 2.008 RESID 22 (T): H 7.927 7.927 7.946 -0.019 RESID 23 (R): N 119.639 119.639 125.923 -6.284 RESID 23 (R): HA 4.508 4.508 4.090 0.418 RESID 23 (R): C 177.142 177.142 177.471 -0.329 RESID 23 (R): CA 60.993 60.993 58.375 2.618 RESID 23 (R): CB 31.874 31.874 30.410 1.464 RESID 23 (R): H 8.245 8.245 8.216 0.029 RESID 24 (H): N 115.140 115.140 116.268 -1.128 RESID 24 (H): HA 3.928 3.928 4.584 -0.656 RESID 24 (H): C 173.109 173.109 175.663 -2.554 RESID 24 (H): CA 53.870 53.870 57.843 -3.973 RESID 24 (H): CB 29.003 29.003 29.451 -0.448 RESID 24 (H): H 8.245 8.245 8.443 -0.198 RESID 25 (N): N 115.140 115.140 117.779 -2.639 RESID 25 (N): HA 4.761 4.761 4.629 0.132 RESID 25 (N): C 175.234 175.234 175.320 -0.086 RESID 25 (N): CA 52.148 52.148 52.262 -0.114 RESID 25 (N): CB 38.214 38.214 38.074 0.140 RESID 25 (N): H 7.661 7.661 8.006 -0.345 RESID 26 (A): N 120.764 120.764 123.187 -2.423 RESID 26 (A): HA 4.757 4.757 4.071 0.686 RESID 26 (A): C 178.428 178.428 178.892 -0.464 RESID 26 (A): CA 54.496 54.496 54.823 -0.327 RESID 26 (A): CB 18.410 18.410 18.491 -0.081 RESID 26 (A): H 7.148 7.148 7.334 -0.186 RESID 27 (G): N 100.254 100.254 105.006 -4.752 RESID 27 (G): C 176.520 176.520 175.565 0.955 RESID 27 (G): CA 46.981 46.981 46.548 0.433 RESID 27 (G): H 8.957 8.957 7.949 1.008 RESID 28 (A): N 123.296 123.296 123.143 0.153 RESID 28 (A): HA 4.190 4.190 4.260 -0.070 RESID 28 (A): C 179.373 179.373 178.392 0.981 RESID 28 (A): CA 55.592 55.592 54.248 1.344 RESID 28 (A): CB 18.332 18.332 18.582 -0.250 RESID 28 (A): H 7.090 7.090 7.398 -0.308 RESID 29 (W): N 117.952 117.952 120.890 -2.938 RESID 29 (W): HA 4.717 4.717 4.356 0.361 RESID 29 (W): C 179.973 179.973 177.902 2.071 RESID 29 (W): CA 57.862 57.862 59.685 -1.823 RESID 29 (W): CB 29.056 29.056 30.252 -1.196 RESID 29 (W): H 7.649 7.649 7.522 0.127 RESID 30 (V): N 116.082 116.082 114.376 1.706 RESID 30 (V): HA 3.556 3.556 3.545 0.011 RESID 30 (V): C 176.542 176.542 177.423 -0.881 RESID 30 (V): CA 66.160 66.160 65.702 0.458 RESID 30 (V): CB 32.030 32.030 31.333 0.697 RESID 30 (V): H 7.263 7.263 7.440 -0.177 RESID 31 (V): N 118.514 118.514 121.612 -3.098 RESID 31 (V): HA 3.260 3.260 3.614 -0.354 RESID 31 (V): C 177.142 177.142 178.061 -0.919 RESID 31 (V): CA 67.647 67.647 66.409 1.238 RESID 31 (V): CB 31.639 31.639 31.530 0.109 RESID 31 (V): H 6.912 6.912 7.160 -0.248 RESID 32 (E): N 117.882 117.882 118.340 -0.458 RESID 32 (E): HA 3.791 3.791 3.943 -0.152 RESID 32 (E): C 179.715 179.715 179.048 0.667 RESID 32 (E): CA 60.054 60.054 59.123 0.931 RESID 32 (E): CB 30.073 30.073 29.059 1.014 RESID 32 (E): H 9.069 9.069 8.158 0.911 RESID 33 (E): N 120.202 120.202 120.569 -0.367 RESID 33 (E): HA 4.504 4.504 3.821 0.683 RESID 33 (E): C 177.807 177.807 178.704 -0.897 RESID 33 (E): CA 58.488 58.488 58.583 -0.095 RESID 33 (E): CB 28.977 28.977 28.898 0.079 RESID 33 (E): H 7.967 7.967 7.686 0.281 RESID 34 (L): N 121.046 121.046 119.375 1.671 RESID 34 (L): HA 4.023 4.023 3.922 0.101 RESID 34 (L): C 178.429 178.429 178.789 -0.360 RESID 34 (L): CA 58.422 58.422 57.679 0.743 RESID 34 (L): CB 42.441 42.441 41.456 0.985 RESID 34 (L): H 8.297 8.297 7.409 0.888 RESID 35 (A): N 118.233 118.233 120.458 -2.225 RESID 35 (A): HA 3.867 3.867 4.010 -0.143 RESID 35 (A): C 178.729 178.729 179.142 -0.413 RESID 35 (A): CA 55.670 55.670 55.061 0.609 RESID 35 (A): CB 17.157 17.157 18.424 -1.267 RESID 35 (A): H 8.450 8.450 7.677 0.773 RESID 36 (R): N 118.796 118.796 117.044 1.752 RESID 36 (R): HA 4.040 4.040 4.193 -0.153 RESID 36 (R): C 181.217 181.217 178.128 3.089 RESID 36 (R): CA 59.819 59.819 57.571 2.248 RESID 36 (R): CB 30.543 30.543 29.978 0.565 RESID 36 (R): H 8.063 8.063 7.506 0.557 RESID 37 (I): N 119.077 119.077 119.416 -0.339 RESID 37 (I): HA 3.751 3.751 3.835 -0.084 RESID 37 (I): C 177.443 177.443 177.720 -0.277 RESID 37 (I): CA 64.359 64.359 64.080 0.279 RESID 37 (I): CB 38.214 38.214 37.668 0.546 RESID 37 (I): H 8.420 8.420 7.786 0.634 RESID 38 (H): N 116.546 116.546 115.346 1.200 RESID 38 (H): HA 4.399 4.399 4.674 -0.275 RESID 38 (H): C 173.452 173.452 174.847 -1.395 RESID 38 (H): CA 57.236 57.236 56.028 1.208 RESID 38 (H): CB 30.699 30.699 31.635 -0.936 RESID 38 (H): H 7.635 7.635 7.758 -0.123 RESID 39 (N): N 117.108 117.108 118.743 -1.635 RESID 39 (N): HA 4.352 4.352 4.497 -0.145 RESID 39 (N): C 174.310 174.310 174.077 0.233 RESID 39 (N): CA 54.653 54.653 54.130 0.523 RESID 39 (N): CB 37.353 37.353 37.077 0.276 RESID 39 (N): H 7.942 7.942 7.948 -0.006 RESID 40 (V): N 119.921 119.921 115.308 4.613 RESID 40 (V): HA 4.216 4.216 4.540 -0.324 RESID 40 (V): C 175.361 175.361 176.085 -0.724 RESID 40 (V): CA 61.776 61.776 60.463 1.313 RESID 40 (V): CB 34.222 34.222 33.102 1.121 RESID 40 (V): H 8.578 8.578 7.708 0.870 RESID 41 (T): N 123.878 123.878 116.732 7.146 RESID 41 (T): HA 4.231 4.231 4.341 -0.110 RESID 41 (T): C 174.033 174.033 174.466 -0.433 RESID 41 (T): CA 61.776 61.776 61.299 0.477 RESID 41 (T): CB 69.525 69.525 68.222 1.302 RESID 41 (T): H 8.617 8.617 8.392 0.225 RESID 42 (L): N 128.639 128.639 128.095 0.544 RESID 42 (L): HA 4.337 4.337 4.516 -0.179 RESID 42 (L): C 175.919 175.919 176.683 -0.764 RESID 42 (L): CA 54.809 54.809 54.778 0.031 RESID 42 (L): CB 41.893 41.893 40.464 1.429 RESID 42 (L): H 8.783 8.783 8.514 0.270 RESID 43 (K): N 122.452 122.452 124.971 -2.519 RESID 43 (K): HA 4.589 4.589 4.737 -0.148 RESID 43 (K): C 175.619 175.619 174.997 0.622 RESID 43 (K): CA 54.496 54.496 54.154 0.342 RESID 43 (K): CB 35.944 35.944 34.948 0.996 RESID 43 (K): H 8.738 8.738 8.266 0.472 RESID 44 (N): N 123.014 123.014 119.360 3.654 RESID 44 (N): HA 4.580 4.580 5.265 -0.685 RESID 44 (N): C 174.718 174.718 175.288 -0.570 RESID 44 (N): CA 54.484 54.484 52.681 1.803 RESID 44 (N): CB 38.840 38.840 38.986 -0.146 RESID 44 (N): H 8.906 8.906 8.662 0.244 RESID 45 (E): N 128.921 128.921 120.193 8.728 RESID 45 (E): HA 4.374 4.374 4.913 -0.539 RESID 45 (E): C 173.731 173.731 175.086 -1.355 RESID 45 (E): CA 53.244 53.244 52.783 0.461 RESID 45 (E): CB 31.639 31.639 30.703 0.936 RESID 45 (E): H 8.675 8.675 8.744 -0.069 RESID 46 (P): HA 3.988 3.988 4.466 -0.478 RESID 46 (P): C 175.298 175.298 176.770 -1.472 RESID 46 (P): CA 64.985 64.985 64.817 0.168 RESID 46 (P): CB 32.030 32.030 31.662 0.368 RESID 47 (K): N 115.793 115.793 116.309 -0.516 RESID 47 (K): HA 3.518 3.518 4.108 -0.590 RESID 47 (K): C 174.998 174.998 177.532 -2.534 RESID 47 (K): CA 57.862 57.862 58.339 -0.477 RESID 47 (K): CB 31.561 31.561 32.394 -0.833 RESID 47 (K): H 8.239 8.239 8.102 0.137 RESID 48 (F): N 114.577 114.577 115.290 -0.713 RESID 48 (F): HA 4.890 4.890 4.771 0.119 RESID 48 (F): C 172.810 172.810 175.281 -2.471 RESID 48 (F): CA 53.870 53.870 56.561 -2.691 RESID 48 (F): CB 39.701 39.701 41.085 -1.384 RESID 48 (F): H 7.398 7.398 7.359 0.039 RESID 49 (F): N 110.358 110.358 120.003 -9.645 RESID 49 (F): HA 3.852 3.852 4.239 -0.387 RESID 49 (F): C 175.298 175.298 173.629 1.669 RESID 49 (F): CA 58.019 58.019 58.897 -0.878 RESID 49 (F): CB 36.431 36.431 37.875 -1.444 RESID 49 (F): H 6.923 6.923 8.795 -1.872 RESID 50 (G): N 136.915 136.915 109.760 27.155 RESID 50 (G): C 170.643 170.643 171.372 -0.729 RESID 50 (G): CA 47.138 47.138 45.214 1.924 RESID 50 (G): H 6.836 6.836 7.506 -0.670 RESID 51 (L): N 119.282 119.282 120.593 -1.311 RESID 51 (L): HA 4.837 4.837 4.822 0.015 RESID 51 (L): C 177.164 177.164 174.989 2.175 RESID 51 (L): CA 53.087 53.087 54.105 -1.018 RESID 51 (L): CB 44.163 44.163 44.435 -0.272 RESID 51 (L): H 8.692 8.692 8.646 0.046 RESID 52 (T): N 112.608 112.608 121.834 -9.226 RESID 52 (T): HA 5.529 5.529 5.436 0.093 RESID 52 (T): C 173.732 173.732 172.929 0.803 RESID 52 (T): CA 59.036 59.036 60.072 -1.036 RESID 52 (T): CB 72.578 72.578 71.772 0.806 RESID 52 (T): H 9.230 9.230 8.920 0.310 RESID 53 (G): N 105.858 105.858 109.350 -3.492 RESID 53 (G): C 171.545 171.545 171.568 -0.023 RESID 53 (G): CA 45.024 45.024 44.982 0.042 RESID 53 (G): H 7.881 7.881 8.716 -0.835 RESID 54 (R): N 122.128 122.128 122.240 -0.112 RESID 54 (R): HA 4.861 4.861 4.787 0.074 RESID 54 (R): C 172.767 172.767 174.321 -1.554 RESID 54 (R): CA 55.749 55.749 55.653 0.096 RESID 54 (R): CB 32.813 32.813 32.117 0.695 RESID 54 (R): H 8.627 8.627 8.375 0.252 RESID 55 (L): N 125.264 125.264 122.900 2.364 RESID 55 (L): HA 4.584 4.584 4.641 -0.057 RESID 55 (L): C 174.011 174.011 174.356 -0.345 RESID 55 (L): CA 54.105 54.105 53.217 0.888 RESID 55 (L): CB 44.242 44.242 44.790 -0.548 RESID 55 (L): H 8.968 8.968 9.159 -0.191 RESID 56 (L): N 123.577 123.577 127.297 -3.720 RESID 56 (L): HA 5.020 5.020 4.652 0.368 RESID 56 (L): C 176.263 176.263 176.079 0.184 RESID 56 (L): CA 53.688 53.688 54.646 -0.958 RESID 56 (L): CB 43.694 43.694 42.441 1.253 RESID 56 (L): H 8.405 8.405 8.470 -0.065 RESID 57 (I): N 123.748 123.748 120.112 3.636 RESID 57 (I): HA 4.210 4.210 4.600 -0.390 RESID 57 (I): C 175.655 175.655 175.388 0.267 RESID 57 (I): CA 60.132 60.132 59.743 0.389 RESID 57 (I): CB 40.484 40.484 40.247 0.237 RESID 57 (I): H 8.617 8.617 8.963 -0.346 RESID 58 (N): N 127.486 127.486 125.634 1.852 RESID 58 (N): HA 4.322 4.322 4.345 -0.023 RESID 58 (N): C 174.976 174.976 174.886 0.090 RESID 58 (N): CA 54.766 54.766 55.688 -0.922 RESID 58 (N): CB 37.745 37.745 37.416 0.329 RESID 58 (N): H 9.489 9.489 9.112 0.377 RESID 59 (S): N 106.702 106.702 116.147 -9.445 RESID 59 (S): HA 3.833 3.833 4.578 -0.745 RESID 59 (S): C 172.510 172.510 172.471 0.039 RESID 59 (S): CA 60.445 60.445 58.283 2.162 RESID 59 (S): CB 62.246 62.246 65.192 -2.946 RESID 59 (S): H 8.664 8.664 8.235 0.429 RESID 60 (Q): N 120.764 120.764 121.291 -0.527 RESID 60 (Q): HA 4.490 4.490 4.571 -0.081 RESID 60 (Q): C 174.310 174.310 173.623 0.687 RESID 60 (Q): CA 54.183 54.183 54.343 -0.160 RESID 60 (Q): CB 31.169 31.169 32.343 -1.175 RESID 60 (Q): H 7.925 7.925 7.852 0.073 RESID 61 (E): N 122.452 122.452 125.435 -2.983 RESID 61 (E): HA 4.626 4.626 4.443 0.183 RESID 61 (E): C 174.932 174.932 175.383 -0.451 RESID 61 (E): CA 55.827 55.827 55.588 0.239 RESID 61 (E): CB 31.639 31.639 28.925 2.714 RESID 61 (E): H 8.613 8.613 8.650 -0.037 RESID 62 (L): N 129.483 129.483 127.976 1.507 RESID 62 (L): HA 4.483 4.483 4.767 -0.284 RESID 62 (L): C 175.276 175.276 175.455 -0.179 RESID 62 (L): CA 53.713 53.713 54.192 -0.479 RESID 62 (L): CB 45.416 45.416 44.001 1.415 RESID 62 (L): H 9.131 9.131 8.724 0.407 RESID 63 (R): N 125.546 125.546 125.912 -0.366 RESID 63 (R): HA 4.884 4.884 5.159 -0.275 RESID 63 (R): C 174.998 174.998 174.670 0.328 RESID 63 (R): CA 55.983 55.983 54.506 1.477 RESID 63 (R): CB 31.013 31.013 33.346 -2.333 RESID 63 (R): H 7.802 7.802 9.130 -1.328 RESID 64 (V): N 112.608 112.608 119.033 -6.425 RESID 64 (V): HA 5.840 5.840 4.964 0.876 RESID 64 (V): C 174.353 174.353 173.408 0.945 RESID 64 (V): CA 57.784 57.784 60.047 -2.263 RESID 64 (V): CB 34.927 34.927 36.262 -1.335 RESID 64 (V): H 8.199 8.199 8.620 -0.421 RESID 65 (L): N 122.279 122.279 128.745 -6.466 RESID 65 (L): HA 5.526 5.526 5.500 0.026 RESID 65 (L): C 174.353 174.353 174.066 0.287 RESID 65 (L): CA 53.557 53.557 53.773 -0.216 RESID 65 (L): CB 47.686 47.686 46.273 1.413 RESID 65 (L): H 8.163 8.163 8.844 -0.681 RESID 66 (I): N 126.952 126.952 124.710 2.242 RESID 66 (I): HA 5.122 5.122 5.196 -0.074 RESID 66 (I): C 173.817 173.817 173.075 0.742 RESID 66 (I): CA 58.567 58.567 57.130 1.438 RESID 66 (I): CB 41.815 41.815 42.622 -0.807 RESID 66 (I): H 9.131 9.131 9.279 -0.148 RESID 67 (P): HA 4.508 4.508 4.654 -0.146 RESID 67 (P): C 177.786 177.786 176.909 0.877 RESID 67 (P): CA 63.203 63.203 62.358 0.845 RESID 67 (P): CB 33.109 33.109 32.587 0.522 RESID 68 (T): N 115.421 115.421 113.093 2.328 RESID 68 (T): HA 4.370 4.370 4.106 0.264 RESID 68 (T): C 174.054 174.054 174.855 -0.801 RESID 68 (T): CA 60.445 60.445 64.397 -3.952 RESID 68 (T): CB 67.177 67.177 68.791 -1.614 RESID 68 (T): H 9.645 9.645 8.299 1.346 RESID 69 (T): N 110.954 110.954 118.610 -7.656 RESID 69 (T): HA 4.065 4.065 4.550 -0.485 RESID 69 (T): C 177.184 177.184 173.900 3.284 RESID 69 (T): CA 62.011 62.011 61.452 0.559 RESID 69 (T): CB 71.013 71.013 70.162 0.852 RESID 69 (T): H 7.063 7.063 7.728 -0.665 RESID 70 (F): N 111.483 111.483 123.403 -11.920 RESID 70 (F): HA 4.256 4.256 4.406 -0.150 RESID 70 (F): C 179.029 179.029 175.817 3.212 RESID 70 (F): CA 62.559 62.559 59.540 3.019 RESID 70 (F): CB 38.371 38.371 38.052 0.319 RESID 70 (F): H 8.033 8.033 8.854 -0.821 RESID 71 (M): N 121.809 121.809 118.379 3.430 RESID 71 (M): HA 4.055 4.055 4.341 -0.286 RESID 71 (M): C 179.372 179.372 178.322 1.050 RESID 71 (M): CA 58.488 58.488 57.332 1.156 RESID 71 (M): CB 31.036 31.036 31.733 -0.697 RESID 71 (M): H 8.671 8.671 7.435 1.236 RESID 72 (N): N 115.648 115.648 118.588 -2.940 RESID 72 (N): HA 4.157 4.157 4.547 -0.390 RESID 72 (N): C 173.454 173.454 176.697 -3.243 RESID 72 (N): CA 54.809 54.809 55.616 -0.807 RESID 72 (N): CB 36.805 36.805 38.530 -1.725 RESID 72 (N): H 8.817 8.817 8.141 0.676 RESID 73 (L): N 119.077 119.077 118.426 0.651 RESID 73 (L): HA 4.973 4.973 4.487 0.486 RESID 73 (L): C 177.485 177.485 177.970 -0.485 RESID 73 (L): CA 53.870 53.870 55.021 -1.151 RESID 73 (L): CB 43.537 43.537 40.442 3.095 RESID 73 (L): H 7.362 7.362 8.163 -0.801 RESID 74 (S): N 114.067 114.067 117.335 -3.268 RESID 74 (S): HA 4.084 4.084 4.212 -0.128 RESID 74 (S): C 175.640 175.640 176.408 -0.768 RESID 74 (S): CA 63.498 63.498 62.566 0.932 RESID 74 (S): CB 66.081 66.081 63.071 3.010 RESID 74 (S): H 7.499 7.499 7.433 0.066 RESID 75 (G): N 107.827 107.827 108.986 -1.159 RESID 75 (G): C 174.954 174.954 176.006 -1.052 RESID 75 (G): CA 47.999 47.999 47.019 0.980 RESID 75 (G): H 10.017 10.017 8.554 1.463 RESID 76 (K): N 120.250 120.250 121.300 -1.050 RESID 76 (K): HA 3.973 3.973 3.936 0.037 RESID 76 (K): C 179.051 179.051 178.522 0.529 RESID 76 (K): CA 59.271 59.271 59.558 -0.287 RESID 76 (K): CB 32.813 32.813 32.276 0.537 RESID 76 (K): H 7.975 7.975 8.426 -0.451 RESID 77 (A): N 121.046 121.046 123.434 -2.388 RESID 77 (A): HA 4.438 4.438 4.412 0.026 RESID 77 (A): C 177.463 177.463 180.031 -2.568 RESID 77 (A): CA 54.966 54.966 54.885 0.081 RESID 77 (A): CB 20.758 20.758 18.473 2.285 RESID 77 (A): H 6.824 6.824 7.378 -0.554 RESID 78 (I): N 115.422 115.422 118.603 -3.181 RESID 78 (I): HA 3.122 3.122 3.504 -0.382 RESID 78 (I): C 177.163 177.163 177.703 -0.540 RESID 78 (I): CA 65.846 65.846 64.917 0.929 RESID 78 (I): CB 39.154 39.154 37.576 1.578 RESID 78 (I): H 7.124 7.124 7.931 -0.807 RESID 79 (A): N 117.952 117.952 122.706 -4.754 RESID 79 (A): HA 3.936 3.936 3.788 0.148 RESID 79 (A): C 179.329 179.329 178.876 0.453 RESID 79 (A): CA 55.044 55.044 55.057 -0.013 RESID 79 (A): CB 18.410 18.410 18.005 0.405 RESID 79 (A): H 8.644 8.644 8.373 0.271 RESID 80 (A): N 118.796 118.796 121.406 -2.610 RESID 80 (A): HA 4.307 4.307 3.440 0.867 RESID 80 (A): C 180.616 180.616 178.599 2.017 RESID 80 (A): CA 55.592 55.592 54.395 1.197 RESID 80 (A): CB 18.723 18.723 18.048 0.675 RESID 80 (A): H 7.442 7.442 7.895 -0.453 RESID 81 (L): N 119.878 119.878 119.816 0.062 RESID 81 (L): HA 3.604 3.604 2.940 0.664 RESID 81 (L): C 178.750 178.750 177.665 1.085 RESID 81 (L): CA 59.271 59.271 57.367 1.904 RESID 81 (L): CB 42.598 42.598 40.946 1.653 RESID 81 (L): H 7.953 7.953 7.608 0.345 RESID 82 (A): N 120.764 120.764 119.224 1.540 RESID 82 (A): HA 3.883 3.883 2.582 1.301 RESID 82 (A): C 180.273 180.273 179.200 1.073 RESID 82 (A): CA 56.140 56.140 54.642 1.498 RESID 82 (A): CB 17.236 17.236 17.969 -0.733 RESID 82 (A): H 8.906 8.906 7.424 1.482 RESID 83 (N): N 113.733 113.733 117.526 -3.793 RESID 83 (N): HA 4.526 4.526 4.400 0.126 RESID 83 (N): C 178.085 178.085 177.680 0.405 RESID 83 (N): CA 55.827 55.827 55.646 0.181 RESID 83 (N): CB 38.371 38.371 38.331 0.040 RESID 83 (N): H 8.644 8.644 7.793 0.851 RESID 84 (F): N 121.327 121.327 118.785 2.542 RESID 84 (F): HA 4.061 4.061 4.445 -0.384 RESID 84 (F): C 177.164 177.164 177.956 -0.792 RESID 84 (F): CA 62.089 62.089 59.825 2.264 RESID 84 (F): CB 40.406 40.406 38.521 1.885 RESID 84 (F): H 7.621 7.621 7.724 -0.103 RESID 85 (Y): N 112.890 112.890 116.770 -3.880 RESID 85 (Y): HA 4.507 4.507 4.469 0.038 RESID 85 (Y): C 173.732 173.732 176.656 -2.924 RESID 85 (Y): CA 59.193 59.193 57.290 1.903 RESID 85 (Y): CB 38.919 38.919 37.672 1.248 RESID 85 (Y): H 7.578 7.578 7.908 -0.330 RESID 86 (Q): N 117.671 117.671 116.243 1.428 RESID 86 (Q): HA 3.943 3.943 3.983 -0.040 RESID 86 (Q): C 174.675 174.675 174.642 0.033 RESID 86 (Q): CA 57.236 57.236 57.863 -0.627 RESID 86 (Q): CB 25.846 25.846 27.800 -1.954 RESID 86 (Q): H 7.691 7.691 8.331 -0.640 RESID 87 (I): N 122.171 122.171 118.589 3.582 RESID 87 (I): HA 3.997 3.997 3.869 0.128 RESID 87 (I): C 175.597 175.597 175.995 -0.398 RESID 87 (I): CA 61.619 61.619 61.960 -0.341 RESID 87 (I): CB 40.484 40.484 37.813 2.671 RESID 87 (I): H 8.786 8.786 7.906 0.880 RESID 88 (K): N 128.639 128.639 125.899 2.740 RESID 88 (K): HA 3.921 3.921 4.195 -0.274 RESID 88 (K): CA 54.887 54.887 56.952 -2.065 RESID 88 (K): CB 31.639 31.639 32.142 -0.503 RESID 88 (K): H 8.957 8.957 8.462 0.495 RESID 89 (P): HA 4.020 4.020 4.286 -0.266 RESID 89 (P): C 176.542 176.542 177.751 -1.209 RESID 89 (P): CA 66.297 66.297 64.760 1.538 RESID 89 (P): CB 31.703 31.703 31.823 -0.120 RESID 90 (E): N 111.202 111.202 115.912 -4.710 RESID 90 (E): HA 4.308 4.308 4.048 0.260 RESID 90 (E): C 176.241 176.241 176.762 -0.521 RESID 90 (E): CA 59.036 59.036 58.049 0.987 RESID 90 (E): CB 28.508 28.508 28.483 0.025 RESID 90 (E): H 9.328 9.328 8.595 0.733 RESID 91 (E): N 116.265 116.265 117.468 -1.203 RESID 91 (E): HA 4.932 4.932 4.263 0.669 RESID 91 (E): C 175.254 175.254 175.767 -0.513 RESID 91 (E): CA 54.653 54.653 55.764 -1.111 RESID 91 (E): CB 30.856 30.856 29.864 0.992 RESID 91 (E): H 8.101 8.101 7.755 0.346 RESID 92 (I): N 122.683 122.683 122.400 0.283 RESID 92 (I): HA 4.234 4.234 4.146 0.088 RESID 92 (I): C 173.710 173.710 174.738 -1.028 RESID 92 (I): CA 60.837 60.837 60.426 0.411 RESID 92 (I): CB 40.171 40.171 36.313 3.858 RESID 92 (I): H 8.042 8.042 7.057 0.985 RESID 93 (M): N 125.264 125.264 127.369 -2.105 RESID 93 (M): HA 5.215 5.215 5.180 0.035 RESID 93 (M): C 173.454 173.454 175.148 -1.694 RESID 93 (M): CA 53.322 53.322 54.796 -1.474 RESID 93 (M): CB 36.570 36.570 35.602 0.968 RESID 93 (M): H 9.187 9.187 8.328 0.859 RESID 94 (V): N 128.639 128.639 123.049 5.590 RESID 94 (V): HA 4.598 4.598 5.160 -0.562 RESID 94 (V): C 174.675 174.675 174.391 0.284 RESID 94 (V): CA 61.306 61.306 60.474 0.832 RESID 94 (V): CB 33.518 33.518 34.068 -0.550 RESID 94 (V): H 9.406 9.406 8.822 0.584 RESID 95 (A): N 132.577 132.577 130.503 2.074 RESID 95 (A): HA 5.735 5.735 5.736 -0.001 RESID 95 (A): C 175.640 175.640 175.715 -0.075 RESID 95 (A): CA 50.191 50.191 50.004 0.187 RESID 95 (A): CB 20.210 20.210 21.690 -1.480 RESID 95 (A): H 10.008 10.008 9.350 0.658 RESID 96 (H): N 119.077 119.077 119.459 -0.382 RESID 96 (H): HA 5.347 5.347 4.959 0.388 RESID 96 (H): C 171.543 171.543 173.295 -1.752 RESID 96 (H): CA 53.870 53.870 54.844 -0.974 RESID 96 (H): CB 32.578 32.578 32.612 -0.034 RESID 96 (H): H 8.972 8.972 8.409 0.563 RESID 97 (D): N 115.983 115.983 119.949 -3.966 RESID 97 (D): HA 4.695 4.695 4.808 -0.113 RESID 97 (D): C 178.064 178.064 175.477 2.587 RESID 97 (D): CA 53.635 53.635 53.483 0.152 RESID 97 (D): CB 40.249 40.249 40.604 -0.355 RESID 97 (D): H 10.517 10.517 8.576 1.941 RESID 98 (E): N 127.233 127.233 120.096 7.137 RESID 98 (E): HA 5.155 5.155 4.671 0.484 RESID 98 (E): C 174.932 174.932 175.740 -0.808 RESID 98 (E): CA 53.635 53.635 55.049 -1.414 RESID 98 (E): CB 33.439 33.439 34.115 -0.676 RESID 98 (E): H 9.194 9.194 8.689 0.505 RESID 99 (L): N 132.858 132.858 116.352 16.506 RESID 99 (L): HA 4.626 4.626 5.052 -0.426 RESID 99 (L): C 178.128 178.128 175.485 2.643 RESID 99 (L): CA 57.001 57.001 55.254 1.747 RESID 99 (L): CB 44.555 44.555 42.425 2.130 RESID 99 (L): H 8.692 8.692 8.639 0.053 RESID 100 (D): N 113.733 113.733 117.972 -4.239 RESID 100 (D): HA 4.611 4.611 4.623 -0.012 RESID 100 (D): C 175.276 175.276 175.637 -0.361 RESID 100 (D): CA 54.966 54.966 54.611 0.355 RESID 100 (D): CB 40.876 40.876 40.616 0.260 RESID 100 (D): H 9.191 9.191 8.370 0.821 RESID 101 (L): N 119.932 119.932 120.961 -1.029 RESID 101 (L): HA 4.801 4.801 4.810 -0.009 RESID 101 (L): C 172.522 172.522 174.447 -1.925 RESID 101 (L): CA 51.365 51.365 51.663 -0.298 RESID 101 (L): CB 45.338 45.338 44.188 1.150 RESID 101 (L): H 7.427 7.427 7.511 -0.084 RESID 103 (P): HA 4.481 4.481 4.443 0.038 RESID 103 (P): C 178.429 178.429 176.117 2.312 RESID 103 (P): CA 62.922 62.922 63.263 -0.341 RESID 103 (P): CB 31.422 31.422 30.560 0.862 RESID 104 (G): N 113.733 113.733 106.814 6.919 RESID 104 (G): C 172.144 172.144 172.521 -0.377 RESID 104 (G): CA 45.964 45.964 46.045 -0.081 RESID 104 (G): H 9.826 9.826 8.290 1.536 RESID 105 (V): N 116.265 116.265 119.921 -3.656 RESID 105 (V): HA 4.704 4.704 4.891 -0.187 RESID 105 (V): C 174.654 174.654 173.904 0.750 RESID 105 (V): CA 60.523 60.523 60.636 -0.113 RESID 105 (V): CB 34.927 34.927 35.449 -0.522 RESID 105 (V): H 7.518 7.518 7.461 0.057 RESID 106 (A): N 129.764 129.764 129.067 0.697 RESID 106 (A): HA 5.415 5.415 5.793 -0.378 RESID 106 (A): C 174.954 174.954 175.912 -0.958 RESID 106 (A): CA 51.521 51.521 49.681 1.840 RESID 106 (A): CB 23.733 23.733 22.422 1.312 RESID 106 (A): H 9.484 9.484 9.449 0.035 RESID 107 (K): N 113.733 113.733 117.055 -3.322 RESID 107 (K): HA 4.921 4.921 4.578 0.343 RESID 107 (K): C 176.262 176.262 174.303 1.959 RESID 107 (K): CA 54.574 54.574 56.220 -1.646 RESID 107 (K): CB 39.623 39.623 36.233 3.390 RESID 107 (K): H 8.184 8.184 7.926 0.258 RESID 108 (F): N 122.733 122.733 125.677 -2.944 RESID 108 (F): HA 6.021 6.021 5.098 0.923 RESID 108 (F): C 177.828 177.828 174.713 3.115 RESID 108 (F): CA 56.688 56.688 57.380 -0.692 RESID 108 (F): CB 42.128 42.128 41.225 0.902 RESID 108 (F): H 11.610 11.610 8.506 3.104 RESID 109 (K): N 122.733 122.733 126.586 -3.853 RESID 109 (K): HA 4.603 4.603 4.300 0.303 RESID 109 (K): C 173.152 173.152 173.364 -0.212 RESID 109 (K): CA 56.218 56.218 54.029 2.189 RESID 109 (K): CB 38.449 38.449 35.668 2.781 RESID 109 (K): H 9.275 9.275 8.009 1.266 RESID 110 (Q): N 126.952 126.952 125.966 0.986 RESID 110 (Q): HA 4.126 4.126 4.194 -0.068 RESID 110 (Q): C 175.040 175.040 175.395 -0.355 RESID 110 (Q): CA 55.891 55.891 54.776 1.115 RESID 110 (Q): CB 29.447 29.447 30.598 -1.151 RESID 110 (Q): H 8.910 8.910 8.388 0.522 RESID 111 (G): N 113.910 113.910 115.494 -1.584 RESID 111 (G): C 171.543 171.543 173.137 -1.594 RESID 111 (G): CA 44.633 44.633 44.505 0.128 RESID 111 (G): H 7.170 7.170 7.923 -0.753 RESID 112 (G): N 102.365 102.365 110.722 -8.357 RESID 112 (G): C 174.954 174.954 173.785 1.169 RESID 112 (G): CA 43.381 43.381 44.372 -0.991 RESID 112 (G): H 7.634 7.634 8.198 -0.564 RESID 113 (G): N 104.247 104.247 110.395 -6.148 RESID 113 (G): C 174.737 174.737 173.066 1.671 RESID 113 (G): CA 44.405 44.405 44.422 -0.017 RESID 113 (G): H 8.109 8.109 8.027 0.082 RESID 114 (H): N 114.133 114.133 117.315 -3.182 RESID 114 (H): HA 4.521 4.521 4.950 -0.429 RESID 114 (H): CA 55.197 55.197 54.360 0.837 RESID 114 (H): CB 31.659 31.659 30.571 1.088 RESID 114 (H): H 7.472 7.472 7.646 -0.174 RESID 115 (G): N 111.756 111.756 107.257 4.499 RESID 115 (G): C 175.298 175.298 175.155 0.143 RESID 115 (G): CA 46.908 46.908 44.511 2.397 RESID 115 (G): H 8.472 8.472 8.644 -0.172 RESID 116 (G): N 112.890 112.890 112.811 0.079 RESID 116 (G): C 174.010 174.010 173.616 0.394 RESID 116 (G): CA 44.718 44.718 45.332 -0.614 RESID 116 (G): H 11.124 11.124 9.049 2.075 RESID 117 (H): N 124.702 124.702 118.705 5.997 RESID 117 (H): HA 4.534 4.534 4.746 -0.212 RESID 117 (H): C 177.485 177.485 175.216 2.269 RESID 117 (H): CA 57.152 57.152 55.362 1.790 RESID 117 (H): CB 32.422 32.422 32.837 -0.415 RESID 117 (H): H 8.275 8.275 7.958 0.317 RESID 118 (N): HA 4.353 4.353 4.334 0.019 RESID 118 (N): C 178.751 178.751 177.585 1.166 RESID 118 (N): CA 56.610 56.610 56.935 -0.325 RESID 118 (N): CB 38.214 38.214 38.087 0.127 RESID 119 (G): N 112.608 112.608 108.211 4.397 RESID 119 (G): C 177.163 177.163 176.066 1.097 RESID 119 (G): CA 47.373 47.373 47.232 0.141 RESID 119 (G): H 9.608 9.608 7.878 1.730 RESID 120 (L): N 125.827 125.827 123.020 2.807 RESID 120 (L): HA 3.973 3.973 4.131 -0.158 RESID 120 (L): C 178.729 178.729 179.132 -0.403 RESID 120 (L): CA 57.940 57.940 56.818 1.123 RESID 120 (L): CB 42.833 42.833 40.785 2.048 RESID 120 (L): H 8.199 8.199 7.417 0.782 RESID 121 (K): N 119.921 119.921 119.960 -0.039 RESID 121 (K): HA 3.681 3.681 3.871 -0.190 RESID 121 (K): C 178.708 178.708 179.391 -0.683 RESID 121 (K): CA 60.837 60.837 59.087 1.750 RESID 121 (K): CB 33.204 33.204 31.739 1.465 RESID 121 (K): H 8.760 8.760 8.405 0.355 RESID 122 (D): N 117.389 117.389 118.434 -1.045 RESID 122 (D): HA 4.550 4.550 4.372 0.178 RESID 122 (D): C 178.107 178.107 177.836 0.271 RESID 122 (D): CA 58.175 58.175 57.538 0.637 RESID 122 (D): CB 43.694 43.694 40.402 3.292 RESID 122 (D): H 7.245 7.245 8.510 -1.265 RESID 123 (T): N 116.546 116.546 116.284 0.262 RESID 123 (T): HA 3.830 3.830 3.941 -0.111 RESID 123 (T): C 174.696 174.696 176.589 -1.893 RESID 123 (T): CA 69.447 69.447 66.731 2.716 RESID 123 (T): CB 67.803 67.803 68.404 -0.601 RESID 123 (T): H 7.639 7.639 7.330 0.309 RESID 124 (I): N 118.736 118.736 121.565 -2.829 RESID 124 (I): HA 4.393 4.393 3.588 0.805 RESID 124 (I): C 179.051 179.051 178.081 0.970 RESID 124 (I): CA 65.453 65.453 63.873 1.580 RESID 124 (I): CB 39.578 39.578 37.379 2.200 RESID 124 (I): H 8.078 8.078 7.492 0.587 RESID 125 (S): N 110.921 110.921 116.371 -5.450 RESID 125 (S): HA 4.177 4.177 4.076 0.101 RESID 125 (S): C 178.729 178.729 176.362 2.367 RESID 125 (S): CA 61.619 61.619 61.895 -0.276 RESID 125 (S): CB 63.263 63.263 62.877 0.386 RESID 125 (S): H 7.397 7.397 8.318 -0.921 RESID 126 (K): N 119.572 119.572 120.774 -1.202 RESID 126 (K): HA 4.247 4.247 4.097 0.150 RESID 126 (K): C 178.407 178.407 178.214 0.193 RESID 126 (K): CA 58.019 58.019 57.818 0.201 RESID 126 (K): CB 31.874 31.874 32.227 -0.353 RESID 126 (K): H 8.457 8.457 7.977 0.480 RESID 127 (L): N 119.633 119.633 117.521 2.112 RESID 127 (L): HA 4.565 4.565 4.220 0.345 RESID 127 (L): C 176.542 176.542 177.656 -1.114 RESID 127 (L): CA 54.291 54.291 55.117 -0.826 RESID 127 (L): CB 40.451 40.451 42.371 -1.920 RESID 127 (L): H 7.753 7.753 7.647 0.106 RESID 128 (G): N 107.827 107.827 108.730 -0.903 RESID 128 (G): C 179.094 179.094 174.387 4.707 RESID 128 (G): CA 46.903 46.903 46.083 0.820 RESID 128 (G): H 7.773 7.773 7.934 -0.161 RESID 129 (N): N 115.879 115.879 123.057 -7.178 RESID 129 (N): HA 4.352 4.352 4.826 -0.474 RESID 129 (N): C 175.028 175.028 174.533 0.495 RESID 129 (N): CA 54.261 54.261 52.241 2.020 RESID 129 (N): CB 37.040 37.040 38.661 -1.621 RESID 129 (N): H 8.246 8.246 8.497 -0.251 RESID 131 (K): HA 4.694 4.694 4.862 -0.168 RESID 131 (K): C 178.450 178.450 176.058 2.392 RESID 131 (K): CA 56.554 56.554 56.262 0.292 RESID 131 (K): CB 33.204 33.204 33.027 0.177 RESID 132 (E): N 119.297 119.297 118.149 1.148 RESID 132 (E): HA 3.873 3.873 4.354 -0.481 RESID 132 (E): C 175.318 175.318 176.009 -0.691 RESID 132 (E): CA 56.923 56.923 55.281 1.642 RESID 132 (E): CB 27.803 27.803 29.143 -1.340 RESID 132 (E): H 8.699 8.699 8.508 0.191 RESID 133 (F): N 114.296 114.296 118.151 -3.855 RESID 133 (F): HA 5.067 5.067 4.512 0.555 RESID 133 (F): C 177.785 177.785 174.834 2.951 RESID 133 (F): CA 55.201 55.201 56.664 -1.463 RESID 133 (F): CB 40.249 40.249 38.978 1.271 RESID 133 (F): H 6.669 6.669 7.617 -0.948 RESID 134 (Y): N 121.046 121.046 121.480 -0.434 RESID 134 (Y): HA 4.973 4.973 5.272 -0.299 RESID 134 (Y): C 176.219 176.219 176.031 0.188 RESID 134 (Y): CA 59.506 59.506 55.463 4.043 RESID 134 (Y): CB 41.658 41.658 40.550 1.108 RESID 134 (Y): H 9.230 9.230 8.800 0.430 RESID 135 (R): N 119.639 119.639 117.392 2.247 RESID 135 (R): HA 5.908 5.908 5.350 0.558 RESID 135 (R): C 174.353 174.353 173.873 0.480 RESID 135 (R): CA 54.758 54.758 55.049 -0.291 RESID 135 (R): CB 32.187 32.187 33.704 -1.517 RESID 135 (R): H 9.896 9.896 8.591 1.305 RESID 136 (L): N 126.108 126.108 118.309 7.799 RESID 136 (L): HA 4.858 4.858 5.665 -0.807 RESID 136 (L): C 173.131 173.131 176.063 -2.932 RESID 136 (L): CA 54.731 54.731 53.697 1.034 RESID 136 (L): CB 42.989 42.989 45.242 -2.253 RESID 136 (L): H 8.601 8.601 9.017 -0.416 RESID 137 (R): N 124.421 124.421 122.374 2.047 RESID 137 (R): HA 3.540 3.540 4.919 -1.379 RESID 137 (R): C 174.010 174.010 175.509 -1.499 RESID 137 (R): CA 54.484 54.484 54.239 0.245 RESID 137 (R): CB 32.265 32.265 31.590 0.675 RESID 137 (R): H 9.230 9.230 8.373 0.857 RESID 138 (L): N 125.827 125.827 125.017 0.810 RESID 138 (L): HA 4.449 4.449 4.550 -0.101 RESID 138 (L): C 175.940 175.940 176.786 -0.846 RESID 138 (L): CA 53.870 53.870 53.663 0.207 RESID 138 (L): CB 41.580 41.580 42.218 -0.638 RESID 138 (L): H 8.640 8.640 8.965 -0.325 RESID 139 (G): N 113.171 113.171 112.649 0.522 RESID 139 (G): C 174.353 174.353 174.369 -0.016 RESID 139 (G): CA 48.782 48.782 45.842 2.940 RESID 139 (G): H 8.578 8.578 8.998 -0.420 RESID 140 (I): N 112.046 112.046 121.662 -9.616 RESID 140 (I): HA 4.761 4.761 4.518 0.243 RESID 140 (I): C 178.707 178.707 175.118 3.589 RESID 140 (I): CA 60.837 60.837 60.536 0.301 RESID 140 (I): CB 42.050 42.050 39.646 2.404 RESID 140 (I): H 8.125 8.125 8.698 -0.573 RESID 141 (G): N 116.265 116.265 110.256 6.009 RESID 141 (G): C 167.232 167.232 173.419 -6.187 RESID 141 (G): CA 45.416 45.416 44.854 0.562 RESID 141 (G): H 9.411 9.411 7.777 1.634 RESID 142 (H): N 113.452 113.452 122.567 -9.115 RESID 142 (H): HA 4.365 4.365 4.942 -0.577 RESID 142 (H): C 175.640 175.640 173.289 2.351 RESID 142 (H): CA 53.087 53.087 51.963 1.124 RESID 142 (H): CB 34.613 34.613 30.499 4.114 RESID 142 (H): H 7.578 7.578 8.109 -0.531 RESID 143 (P): HA 4.623 4.623 4.678 -0.055 RESID 143 (P): C 176.842 176.842 175.980 0.862 RESID 143 (P): CA 62.922 62.922 62.678 0.244 RESID 143 (P): CB 32.828 32.828 33.033 -0.205 RESID 144 (G): N 106.468 106.468 110.413 -3.945 RESID 144 (G): C 173.411 173.411 173.632 -0.221 RESID 144 (G): CA 45.221 45.221 45.278 -0.057 RESID 144 (G): H 8.133 8.133 8.634 -0.501 RESID 145 (H): N 117.271 117.271 123.169 -5.898 RESID 145 (H): HA 4.534 4.534 4.844 -0.310 RESID 145 (H): C 176.636 176.636 176.575 0.061 RESID 145 (H): CA 57.079 57.079 55.279 1.800 RESID 145 (H): CB 34.144 34.144 31.981 2.163 RESID 145 (H): H 7.067 7.067 8.549 -1.482 RESID 146 (K): HA 4.242 4.242 4.047 0.195 RESID 146 (K): C 178.429 178.429 177.768 0.661 RESID 146 (K): CA 59.547 59.547 59.195 0.352 RESID 146 (K): CB 32.266 32.266 32.176 0.090 RESID 147 (D): N 122.171 122.171 120.092 2.079 RESID 147 (D): HA 4.637 4.637 4.709 -0.072 RESID 147 (D): C 177.442 177.442 176.998 0.444 RESID 147 (D): CA 56.140 56.140 56.154 -0.014 RESID 147 (D): CB 40.093 40.093 41.172 -1.079 RESID 147 (D): H 10.805 10.805 8.605 2.200 RESID 148 (K): N 116.546 116.546 118.717 -2.171 RESID 148 (K): HA 4.514 4.514 4.582 -0.068 RESID 148 (K): C 177.163 177.163 176.928 0.235 RESID 148 (K): CA 55.827 55.827 54.376 1.451 RESID 148 (K): CB 34.613 34.613 32.044 2.570 RESID 148 (K): H 7.775 7.775 8.044 -0.269 RESID 149 (V): N 121.046 121.046 118.046 3.000 RESID 149 (V): HA 3.245 3.245 3.601 -0.356 RESID 149 (V): C 176.241 176.241 176.958 -0.717 RESID 149 (V): CA 68.195 68.195 66.044 2.151 RESID 149 (V): CB 32.109 32.109 31.403 0.706 RESID 149 (V): H 7.366 7.366 7.256 0.110 RESID 150 (A): N 121.889 121.889 122.227 -0.338 RESID 150 (A): HA 4.049 4.049 4.086 -0.037 RESID 150 (A): C 180.016 180.016 178.891 1.125 RESID 150 (A): CA 55.827 55.827 54.178 1.649 RESID 150 (A): CB 17.627 17.627 18.092 -0.465 RESID 150 (A): H 8.675 8.675 8.066 0.609 RESID 151 (G): N 102.202 102.202 105.579 -3.377 RESID 151 (G): C 175.919 175.919 175.306 0.613 RESID 151 (G): CA 45.964 45.964 46.697 -0.733 RESID 151 (G): H 8.366 8.366 7.657 0.709 RESID 152 (Y): N 123.296 123.296 118.843 4.453 RESID 152 (Y): HA 4.231 4.231 4.531 -0.300 RESID 152 (Y): C 179.694 179.694 177.106 2.588 RESID 152 (Y): CA 61.385 61.385 58.226 3.159 RESID 152 (Y): CB 40.484 40.484 37.822 2.662 RESID 152 (Y): H 7.942 7.942 6.839 1.103 RESID 153 (V): N 112.890 112.890 117.446 -4.556 RESID 153 (V): HA 4.028 4.028 3.987 0.041 RESID 153 (V): C 175.620 175.620 177.185 -1.565 RESID 153 (V): CA 65.142 65.142 64.950 0.192 RESID 153 (V): CB 31.091 31.091 32.334 -1.243 RESID 153 (V): H 8.618 8.618 7.414 1.204 RESID 154 (L): N 117.108 117.108 112.391 4.717 RESID 154 (L): HA 4.717 4.717 4.656 0.061 RESID 154 (L): C 175.297 175.297 176.666 -1.369 RESID 154 (L): CA 53.948 53.948 53.733 0.215 RESID 154 (L): CB 40.641 40.641 40.991 -0.350 RESID 154 (L): H 6.897 6.897 7.688 -0.791 RESID 155 (G): N 107.827 107.827 107.963 -0.136 RESID 155 (G): C 171.844 171.844 173.788 -1.944 RESID 155 (G): CA 43.615 43.615 43.882 -0.267 RESID 155 (G): H 7.351 7.351 7.924 -0.573 RESID 156 (K): N 118.233 118.233 120.947 -2.714 RESID 156 (K): HA 4.656 4.656 4.639 0.017 RESID 156 (K): C 176.541 176.541 176.675 -0.134 RESID 156 (K): CA 54.887 54.887 55.170 -0.283 RESID 156 (K): CB 33.518 33.518 32.532 0.986 RESID 156 (K): H 8.154 8.154 8.382 -0.228 RESID 157 (A): N 130.608 130.608 130.028 0.580 RESID 157 (A): HA 4.394 4.394 4.588 -0.194 RESID 157 (A): C 175.876 175.876 175.097 0.779 RESID 157 (A): CA 50.895 50.895 49.950 0.945 RESID 157 (A): CB 17.784 17.784 17.992 -0.208 RESID 157 (A): H 9.777 9.777 8.254 1.523 RESID 158 (P): HA 4.516 4.516 4.419 0.097 RESID 158 (P): C 176.532 176.532 177.212 -0.680 RESID 158 (P): CA 62.167 62.167 62.593 -0.425 RESID 158 (P): CB 32.343 32.343 32.323 0.020 RESID 159 (A): N 123.733 123.733 125.663 -1.930 RESID 159 (A): HA 4.044 4.044 4.005 0.039 RESID 159 (A): C 179.706 179.706 179.139 0.567 RESID 159 (A): CA 56.766 56.766 55.254 1.512 RESID 159 (A): CB 18.879 18.879 18.422 0.458 RESID 159 (A): H 8.575 8.575 8.534 0.041 RESID 160 (K): N 116.796 116.796 116.070 0.726 RESID 160 (K): HA 4.157 4.157 4.314 -0.157 RESID 160 (K): C 179.115 179.115 178.393 0.722 RESID 160 (K): CA 58.958 58.958 58.571 0.387 RESID 160 (K): CB 31.561 31.561 31.416 0.145 RESID 160 (K): H 8.883 8.883 8.366 0.517 RESID 161 (E): N 118.514 118.514 120.680 -2.166 RESID 161 (E): HA 4.114 4.114 4.156 -0.042 RESID 161 (E): C 178.707 178.707 178.714 -0.007 RESID 161 (E): CA 59.349 59.349 58.116 1.233 RESID 161 (E): CB 31.247 31.247 29.473 1.774 RESID 161 (E): H 6.988 6.988 7.745 -0.757 RESID 162 (Q): N 120.202 120.202 118.710 1.492 RESID 162 (Q): HA 3.700 3.700 4.026 -0.326 RESID 162 (Q): C 177.184 177.184 178.090 -0.906 RESID 162 (Q): CA 58.019 58.019 58.655 -0.636 RESID 162 (Q): CB 28.273 28.273 28.738 -0.464 RESID 162 (Q): H 8.988 8.988 8.053 0.935 RESID 163 (E): N 117.952 117.952 120.291 -2.339 RESID 163 (E): HA 4.140 4.140 4.105 0.035 RESID 163 (E): C 180.273 180.273 178.827 1.446 RESID 163 (E): CA 59.897 59.897 59.470 0.427 RESID 163 (E): CB 29.760 29.760 29.283 0.477 RESID 163 (E): H 8.063 8.063 7.933 0.130 RESID 164 (C): N 118.796 118.796 116.917 1.879 RESID 164 (C): HA 4.140 4.140 4.223 -0.083 RESID 164 (C): C 176.562 176.562 176.673 -0.111 RESID 164 (C): CA 63.420 63.420 62.962 0.458 RESID 164 (C): CB 26.316 26.316 26.527 -0.211 RESID 164 (C): H 7.306 7.306 7.590 -0.284 RESID 165 (L): N 121.327 121.327 122.041 -0.714 RESID 165 (L): HA 4.297 4.297 4.051 0.246 RESID 165 (L): C 179.029 179.029 178.423 0.606 RESID 165 (L): CA 58.410 58.410 58.065 0.345 RESID 165 (L): CB 42.285 42.285 41.835 0.450 RESID 165 (L): H 8.357 8.357 7.545 0.812 RESID 166 (D): N 119.358 119.358 118.861 0.497 RESID 166 (D): HA 4.231 4.231 4.594 -0.363 RESID 166 (D): C 179.029 179.029 178.412 0.617 RESID 166 (D): CA 57.392 57.392 57.428 -0.036 RESID 166 (D): CB 39.701 39.701 40.997 -1.296 RESID 166 (D): H 9.169 9.169 8.522 0.647 RESID 167 (A): N 122.171 122.171 121.236 0.935 RESID 167 (A): HA 4.322 4.322 4.222 0.100 RESID 167 (A): C 180.616 180.616 179.450 1.166 RESID 167 (A): CA 54.966 54.966 54.823 0.143 RESID 167 (A): CB 18.488 18.488 18.416 0.072 RESID 167 (A): H 7.745 7.745 7.824 -0.079 RESID 168 (A): N 122.452 122.452 121.635 0.817 RESID 168 (A): HA 4.064 4.064 4.153 -0.089 RESID 168 (A): C 180.917 180.917 179.267 1.650 RESID 168 (A): CA 55.435 55.435 54.760 0.675 RESID 168 (A): CB 17.705 17.705 18.378 -0.673 RESID 168 (A): H 8.164 8.164 7.601 0.563 RESID 169 (V): N 124.702 124.702 117.424 7.278 RESID 169 (V): HA 3.442 3.442 3.549 -0.107 RESID 169 (V): C 177.442 177.442 177.290 0.152 RESID 169 (V): CA 67.725 67.725 66.679 1.046 RESID 169 (V): CB 31.639 31.639 31.316 0.323 RESID 169 (V): H 9.052 9.052 7.600 1.452 RESID 170 (D): N 119.358 119.358 119.864 -0.506 RESID 170 (D): HA 4.235 4.235 4.291 -0.056 RESID 170 (D): C 178.750 178.750 178.018 0.732 RESID 170 (D): CA 57.862 57.862 57.768 0.094 RESID 170 (D): CB 40.719 40.719 40.920 -0.201 RESID 170 (D): H 8.139 8.139 7.504 0.635 RESID 171 (E): N 119.639 119.639 119.087 0.552 RESID 171 (E): HA 4.142 4.142 3.837 0.305 RESID 171 (E): C 179.050 179.050 179.135 -0.085 RESID 171 (E): CA 58.175 58.175 58.890 -0.715 RESID 171 (E): CB 28.116 28.116 28.670 -0.554 RESID 171 (E): H 7.821 7.821 7.480 0.341 RESID 172 (S): N 119.251 119.251 116.203 3.048 RESID 172 (S): HA 3.818 3.818 4.241 -0.423 RESID 172 (S): C 175.919 175.919 176.859 -0.940 RESID 172 (S): CA 64.594 64.594 61.794 2.800 RESID 172 (S): CB 62.794 62.794 63.033 -0.239 RESID 172 (S): H 8.457 8.457 8.348 0.108 RESID 173 (V): N 121.889 121.889 117.298 4.591 RESID 173 (V): HA 3.462 3.462 3.822 -0.360 RESID 173 (V): C 178.407 178.407 177.035 1.372 RESID 173 (V): CA 67.803 67.803 64.988 2.815 RESID 173 (V): CB 31.404 31.404 31.337 0.067 RESID 173 (V): H 8.316 8.316 7.729 0.587 RESID 174 (R): N 118.796 118.796 120.528 -1.732 RESID 174 (R): HA 4.132 4.132 4.035 0.097 RESID 174 (R): C 180.938 180.938 178.454 2.484 RESID 174 (R): CA 59.506 59.506 58.262 1.244 RESID 174 (R): CB 30.073 30.073 29.291 0.782 RESID 174 (R): H 7.669 7.669 7.963 -0.294 RESID 175 (C): N 117.070 117.070 117.278 -0.208 RESID 175 (C): HA 4.327 4.327 4.150 0.177 RESID 175 (C): C 176.541 176.541 176.762 -0.221 RESID 175 (C): CA 64.437 64.437 61.808 2.629 RESID 175 (C): CB 27.255 27.255 26.233 1.022 RESID 175 (C): H 8.649 8.649 7.827 0.822 RESID 176 (L): N 125.264 125.264 120.843 4.421 RESID 176 (L): HA 4.080 4.080 3.992 0.088 RESID 176 (L): C 178.450 178.450 179.225 -0.775 RESID 176 (L): CA 57.862 57.862 57.454 0.408 RESID 176 (L): CB 41.893 41.893 41.185 0.708 RESID 176 (L): H 8.699 8.699 7.608 1.091 RESID 177 (E): N 118.260 118.260 118.846 -0.586 RESID 177 (E): HA 3.761 3.761 4.123 -0.362 RESID 177 (E): C 179.029 179.029 178.712 0.317 RESID 177 (E): CA 60.523 60.523 58.529 1.994 RESID 177 (E): CB 29.212 29.212 30.229 -1.017 RESID 177 (E): H 7.533 7.533 7.578 -0.045 RESID 178 (I): N 118.788 118.788 120.812 -2.024 RESID 178 (I): HA 3.677 3.677 3.788 -0.111 RESID 178 (I): C 177.785 177.785 177.752 0.033 RESID 178 (I): CA 65.142 65.142 63.534 1.608 RESID 178 (I): CB 38.527 38.527 37.141 1.386 RESID 178 (I): H 7.384 7.384 8.251 -0.867 RESID 179 (L): N 123.577 123.577 120.586 2.991 RESID 179 (L): HA 3.700 3.700 4.011 -0.311 RESID 179 (L): C 178.129 178.129 178.301 -0.172 RESID 179 (L): CA 58.645 58.645 58.091 0.554 RESID 179 (L): CB 41.893 41.893 42.056 -0.163 RESID 179 (L): H 8.503 8.503 8.350 0.153 RESID 180 (M): N 113.171 113.171 113.548 -0.377 RESID 180 (M): HA 4.186 4.186 4.303 -0.117 RESID 180 (M): C 176.498 176.498 177.162 -0.664 RESID 180 (M): CA 55.905 55.905 57.925 -2.020 RESID 180 (M): CB 31.013 31.013 32.793 -1.780 RESID 180 (M): H 7.139 7.139 7.482 -0.343 RESID 181 (K): N 117.952 117.952 116.298 1.654 RESID 181 (K): HA 4.273 4.273 4.348 -0.075 RESID 181 (K): C 176.542 176.542 177.484 -0.942 RESID 181 (K): CA 58.723 58.723 57.537 1.186 RESID 181 (K): CB 34.927 34.927 33.271 1.656 RESID 181 (K): H 7.665 7.665 7.552 0.113 RESID 182 (D): N 116.827 116.827 118.348 -1.521 RESID 182 (D): HA 4.920 4.920 4.808 0.112 RESID 182 (D): C 177.485 177.485 175.474 2.011 RESID 182 (D): CA 54.887 54.887 53.780 1.107 RESID 182 (D): CB 44.790 44.790 43.656 1.134 RESID 182 (D): H 9.191 9.191 8.298 0.893 RESID 183 (G): N 110.358 110.358 108.016 2.342 RESID 183 (G): C 173.410 173.410 175.002 -1.592 RESID 183 (G): CA 44.641 44.641 44.534 0.107 RESID 183 (G): H 7.745 7.745 7.404 0.341 RESID 184 (L): N 118.796 118.796 118.202 0.594 RESID 184 (L): HA 3.700 3.700 4.004 -0.304 RESID 184 (L): C 177.506 177.506 177.938 -0.432 RESID 184 (L): CA 58.410 58.410 57.469 0.941 RESID 184 (L): CB 42.206 42.206 41.092 1.114 RESID 184 (L): H 8.381 8.381 8.534 -0.153 RESID 185 (T): N 115.421 115.421 111.631 3.790 RESID 185 (T): HA 3.819 3.819 3.952 -0.133 RESID 185 (T): C 176.520 176.520 176.552 -0.032 RESID 185 (T): CA 67.021 67.021 64.962 2.059 RESID 185 (T): CB 68.351 68.351 68.374 -0.023 RESID 185 (T): H 8.336 8.336 7.882 0.454 RESID 186 (K): N 120.202 120.202 122.258 -2.056 RESID 186 (K): HA 3.958 3.958 4.013 -0.055 RESID 186 (K): C 179.329 179.329 178.630 0.699 RESID 186 (K): CA 59.547 59.547 58.914 0.633 RESID 186 (K): CB 32.343 32.343 31.777 0.566 RESID 186 (K): H 8.237 8.237 8.121 0.116 RESID 187 (A): N 121.889 121.889 121.559 0.330 RESID 187 (A): HA 3.913 3.913 4.016 -0.103 RESID 187 (A): C 178.772 178.772 179.696 -0.924 RESID 187 (A): CA 55.905 55.905 55.164 0.741 RESID 187 (A): CB 19.584 19.584 18.024 1.560 RESID 187 (A): H 7.566 7.566 7.697 -0.131 RESID 188 (Q): N 117.952 117.952 118.994 -1.042 RESID 188 (Q): HA 3.809 3.809 3.974 -0.165 RESID 188 (Q): C 176.863 176.863 178.342 -1.479 RESID 188 (Q): CA 59.036 59.036 58.684 0.352 RESID 188 (Q): CB 29.056 29.056 28.407 0.649 RESID 188 (Q): H 9.125 9.125 8.298 0.827 RESID 189 (N): N 117.100 117.100 117.493 -0.393 RESID 189 (N): HA 4.426 4.426 4.500 -0.074 RESID 189 (N): C 177.463 177.463 177.812 -0.349 RESID 189 (N): CA 55.670 55.670 56.352 -0.682 RESID 189 (N): CB 37.979 37.979 38.671 -0.692 RESID 189 (N): H 8.275 8.275 8.282 -0.007 RESID 190 (R): N 117.389 117.389 118.262 -0.873 RESID 190 (R): HA 4.495 4.495 4.175 0.320 RESID 190 (R): C 178.428 178.428 177.775 0.653 RESID 190 (R): CA 59.036 59.036 57.959 1.077 RESID 190 (R): CB 29.760 29.760 30.466 -0.706 RESID 190 (R): H 7.230 7.230 8.181 -0.951 RESID 191 (L): N 122.155 122.155 119.937 2.218 RESID 191 (L): HA 4.140 4.140 4.234 -0.094 RESID 191 (L): C 179.373 179.373 178.409 0.964 RESID 191 (L): CA 58.645 58.645 57.349 1.296 RESID 191 (L): CB 41.502 41.502 42.584 -1.081 RESID 191 (L): H 8.624 8.624 8.242 0.382 RESID 192 (H): N 113.452 113.452 118.322 -4.870 RESID 192 (H): HA 5.091 5.091 4.428 0.663 RESID 192 (H): C 177.163 177.163 176.982 0.181 RESID 192 (H): CA 57.001 57.001 58.780 -1.779 RESID 192 (H): CB 28.351 28.351 30.007 -1.656 RESID 192 (H): H 9.017 9.017 8.266 0.751 RESID 193 (T): N 110.077 110.077 113.756 -3.679 RESID 193 (T): HA 4.499 4.499 4.059 0.440 RESID 193 (T): C 174.053 174.053 174.619 -0.566 RESID 193 (T): CA 62.011 62.011 63.827 -1.816 RESID 193 (T): CB 69.995 69.995 69.108 0.887 RESID 193 (T): H 7.632 7.632 7.473 0.159 RESID 194 (F): N 124.702 124.702 123.653 1.049 RESID 194 (F): HA 4.449 4.449 4.464 -0.015 RESID 194 (F): C 175.640 175.640 173.286 2.354 RESID 194 (F): CA 59.271 59.271 58.216 1.055 RESID 194 (F): CB 39.858 39.858 40.447 -0.589 RESID 194 (F): H 7.722 7.722 7.856 -0.134 RESID 195 (K): N 128.639 128.639 124.220 4.419 RESID 195 (K): HA 4.195 4.195 4.587 -0.392 RESID 195 (K): C 174.032 174.032 174.579 -0.547 RESID 195 (K): CA 56.453 56.453 53.729 2.724 RESID 195 (K): CB 34.927 34.927 33.380 1.547 RESID 195 (K): H 7.615 7.615 7.519 0.096 RESID 196 (A): N 129.483 129.483 128.673 0.810 RESID 196 (A): HA 4.279 4.279 4.085 0.194 RESID 196 (A): C 175.619 175.619 176.297 -0.678 RESID 196 (A): CA 52.148 52.148 52.315 -0.167 RESID 196 (A): CB 20.602 20.602 18.155 2.447 RESID 196 (A): H 8.324 8.324 8.602 -0.278 N HA C CA CB H RESID 3 (S): -3.469 -0.236 -0.300 -1.258 0.102 -0.564 RESID 4 (Q): 3.529 -0.237 0.705 0.111 -1.477 0.327 RESID 5 (P): ----- -0.195 0.309 1.805 0.345 ----- RESID 6 (I): -9.981 0.198 -1.579 -3.812 0.391 -0.728 RESID 7 (K): -3.044 0.295 -0.751 -2.428 3.532 1.120 RESID 8 (L): 11.631 -0.253 -3.141 0.089 -0.016 -0.051 RESID 9 (L): 12.050 0.324 -1.871 0.579 1.582 0.915 RESID 10 (V): 5.278 0.127 -1.624 -1.675 2.407 0.017 RESID 11 (G): 0.544 ----- -1.665 1.678 ----- -0.349 RESID 12 (L): -4.144 -0.451 0.775 1.606 -3.145 -0.992 RESID 13 (A): -0.344 -0.332 1.870 2.159 3.725 0.545 RESID 14 (N): -0.748 -0.563 -0.418 0.277 1.843 0.478 RESID 17 (P): ----- 0.100 1.830 0.846 -0.234 ----- RESID 18 (E): 1.764 0.043 -0.045 0.434 -0.493 1.187 RESID 19 (Y): -0.902 -1.294 0.668 1.139 1.393 -0.091 RESID 20 (A): 1.762 -0.009 1.127 2.023 1.362 -0.128 RESID 21 (K): 0.219 0.526 -0.318 -1.880 0.274 1.021 RESID 22 (T): -6.346 0.183 0.517 -1.873 2.008 -0.019 RESID 23 (R): -6.284 0.418 -0.329 2.618 1.464 0.029 RESID 24 (H): -1.128 -0.656 -2.554 -3.973 -0.448 -0.198 RESID 25 (N): -2.639 0.132 -0.086 -0.114 0.140 -0.345 RESID 26 (A): -2.423 0.686 -0.464 -0.327 -0.081 -0.186 RESID 27 (G): -4.752 ----- 0.955 0.433 ----- 1.008 RESID 28 (A): 0.153 -0.070 0.981 1.344 -0.250 -0.308 RESID 29 (W): -2.938 0.361 2.071 -1.823 -1.196 0.127 RESID 30 (V): 1.706 0.011 -0.881 0.458 0.697 -0.177 RESID 31 (V): -3.098 -0.354 -0.919 1.238 0.109 -0.248 RESID 32 (E): -0.458 -0.152 0.667 0.931 1.014 0.911 RESID 33 (E): -0.367 0.683 -0.897 -0.095 0.079 0.281 RESID 34 (L): 1.671 0.101 -0.360 0.743 0.985 0.888 RESID 35 (A): -2.225 -0.143 -0.413 0.609 -1.267 0.773 RESID 36 (R): 1.752 -0.153 3.089 2.248 0.565 0.557 RESID 37 (I): -0.339 -0.084 -0.277 0.279 0.546 0.634 RESID 38 (H): 1.200 -0.275 -1.395 1.208 -0.936 -0.123 RESID 39 (N): -1.635 -0.145 0.233 0.523 0.276 -0.006 RESID 40 (V): 4.613 -0.324 -0.724 1.313 1.121 0.870 RESID 41 (T): 7.146 -0.110 -0.433 0.477 1.302 0.225 RESID 42 (L): 0.544 -0.179 -0.764 0.031 1.429 0.270 RESID 43 (K): -2.519 -0.148 0.622 0.342 0.996 0.472 RESID 44 (N): 3.654 -0.685 -0.570 1.803 -0.146 0.244 RESID 45 (E): 8.728 -0.539 -1.355 0.461 0.936 -0.069 RESID 46 (P): ----- -0.478 -1.472 0.168 0.368 ----- RESID 47 (K): -0.516 -0.590 -2.534 -0.477 -0.833 0.137 RESID 48 (F): -0.713 0.119 -2.471 -2.691 -1.384 0.039 RESID 49 (F): -9.645 -0.387 1.669 -0.878 -1.444 -1.872 RESID 50 (G): 27.155 ----- -0.729 1.924 ----- -0.670 RESID 51 (L): -1.311 0.015 2.175 -1.018 -0.272 0.046 RESID 52 (T): -9.226 0.093 0.803 -1.036 0.806 0.310 RESID 53 (G): -3.492 ----- -0.023 0.042 ----- -0.835 RESID 54 (R): -0.112 0.074 -1.554 0.096 0.695 0.252 RESID 55 (L): 2.364 -0.057 -0.345 0.888 -0.548 -0.191 RESID 56 (L): -3.720 0.368 0.184 -0.958 1.253 -0.065 RESID 57 (I): 3.636 -0.390 0.267 0.389 0.237 -0.346 RESID 58 (N): 1.852 -0.023 0.090 -0.922 0.329 0.377 RESID 59 (S): -9.445 -0.745 0.039 2.162 -2.946 0.429 RESID 60 (Q): -0.527 -0.081 0.687 -0.160 -1.175 0.073 RESID 61 (E): -2.983 0.183 -0.451 0.239 2.714 -0.037 RESID 62 (L): 1.507 -0.284 -0.179 -0.479 1.415 0.407 RESID 63 (R): -0.366 -0.275 0.328 1.477 -2.333 -1.328 RESID 64 (V): -6.425 0.876 0.945 -2.263 -1.335 -0.421 RESID 65 (L): -6.466 0.026 0.287 -0.216 1.413 -0.681 RESID 66 (I): 2.242 -0.074 0.742 1.438 -0.807 -0.148 RESID 67 (P): ----- -0.146 0.877 0.845 0.522 ----- RESID 68 (T): 2.328 0.264 -0.801 -3.952 -1.614 1.346 RESID 69 (T): -7.656 -0.485 3.284 0.559 0.852 -0.665 RESID 70 (F): -11.920 -0.150 3.212 3.019 0.319 -0.821 RESID 71 (M): 3.430 -0.286 1.050 1.156 -0.697 1.236 RESID 72 (N): -2.940 -0.390 -3.243 -0.807 -1.725 0.676 RESID 73 (L): 0.651 0.486 -0.485 -1.151 3.095 -0.801 RESID 74 (S): -3.268 -0.128 -0.768 0.932 3.010 0.066 RESID 75 (G): -1.159 ----- -1.052 0.980 ----- 1.463 RESID 76 (K): -1.050 0.037 0.529 -0.287 0.537 -0.451 RESID 77 (A): -2.388 0.026 -2.568 0.081 2.285 -0.554 RESID 78 (I): -3.181 -0.382 -0.540 0.929 1.578 -0.807 RESID 79 (A): -4.754 0.148 0.453 -0.013 0.405 0.271 RESID 80 (A): -2.610 0.867 2.017 1.197 0.675 -0.453 RESID 81 (L): 0.062 0.664 1.085 1.904 1.653 0.345 RESID 82 (A): 1.540 1.301 1.073 1.498 -0.733 1.482 RESID 83 (N): -3.793 0.126 0.405 0.181 0.040 0.851 RESID 84 (F): 2.542 -0.384 -0.792 2.264 1.885 -0.103 RESID 85 (Y): -3.880 0.038 -2.924 1.903 1.248 -0.330 RESID 86 (Q): 1.428 -0.040 0.033 -0.627 -1.954 -0.640 RESID 87 (I): 3.582 0.128 -0.398 -0.341 2.671 0.880 RESID 88 (K): 2.740 -0.274 ----- -2.065 -0.503 0.495 RESID 89 (P): ----- -0.266 -1.209 1.538 -0.120 ----- RESID 90 (E): -4.710 0.260 -0.521 0.987 0.025 0.733 RESID 91 (E): -1.203 0.669 -0.513 -1.111 0.992 0.346 RESID 92 (I): 0.283 0.088 -1.028 0.411 3.858 0.985 RESID 93 (M): -2.105 0.035 -1.694 -1.474 0.968 0.859 RESID 94 (V): 5.590 -0.562 0.284 0.832 -0.550 0.584 RESID 95 (A): 2.074 -0.001 -0.075 0.187 -1.480 0.658 RESID 96 (H): -0.382 0.388 -1.752 -0.974 -0.034 0.563 RESID 97 (D): -3.966 -0.113 2.587 0.152 -0.355 1.941 RESID 98 (E): 7.137 0.484 -0.808 -1.414 -0.676 0.505 RESID 99 (L): 16.506 -0.426 2.643 1.747 2.130 0.053 RESID 100 (D): -4.239 -0.012 -0.361 0.355 0.260 0.821 RESID 101 (L): -1.029 -0.009 -1.925 -0.298 1.150 -0.084 RESID 103 (P): ----- 0.038 2.312 -0.341 0.862 ----- RESID 104 (G): 6.919 ----- -0.377 -0.081 ----- 1.536 RESID 105 (V): -3.656 -0.187 0.750 -0.113 -0.522 0.057 RESID 106 (A): 0.697 -0.378 -0.958 1.840 1.312 0.035 RESID 107 (K): -3.322 0.343 1.959 -1.646 3.390 0.258 RESID 108 (F): -2.944 0.923 3.115 -0.692 0.902 3.104 RESID 109 (K): -3.853 0.303 -0.212 2.189 2.781 1.266 RESID 110 (Q): 0.986 -0.068 -0.355 1.115 -1.151 0.522 RESID 111 (G): -1.584 ----- -1.594 0.128 ----- -0.753 RESID 112 (G): -8.357 ----- 1.169 -0.991 ----- -0.564 RESID 113 (G): -6.148 ----- 1.671 -0.017 ----- 0.082 RESID 114 (H): -3.182 -0.429 ----- 0.837 1.088 -0.174 RESID 115 (G): 4.499 ----- 0.143 2.397 ----- -0.172 RESID 116 (G): 0.079 ----- 0.394 -0.614 ----- 2.075 RESID 117 (H): 5.997 -0.212 2.269 1.790 -0.415 0.317 RESID 118 (N): ----- 0.019 1.166 -0.325 0.127 ----- RESID 119 (G): 4.397 ----- 1.097 0.141 ----- 1.730 RESID 120 (L): 2.807 -0.158 -0.403 1.123 2.048 0.782 RESID 121 (K): -0.039 -0.190 -0.683 1.750 1.465 0.355 RESID 122 (D): -1.045 0.178 0.271 0.637 3.292 -1.265 RESID 123 (T): 0.262 -0.111 -1.893 2.716 -0.601 0.309 RESID 124 (I): -2.829 0.805 0.970 1.580 2.200 0.587 RESID 125 (S): -5.450 0.101 2.367 -0.276 0.386 -0.921 RESID 126 (K): -1.202 0.150 0.193 0.201 -0.353 0.480 RESID 127 (L): 2.112 0.345 -1.114 -0.826 -1.920 0.106 RESID 128 (G): -0.903 ----- 4.707 0.820 ----- -0.161 RESID 129 (N): -7.178 -0.474 0.495 2.020 -1.621 -0.251 RESID 131 (K): ----- -0.168 2.392 0.292 0.177 ----- RESID 132 (E): 1.148 -0.481 -0.691 1.642 -1.340 0.191 RESID 133 (F): -3.855 0.555 2.951 -1.463 1.271 -0.948 RESID 134 (Y): -0.434 -0.299 0.188 4.043 1.108 0.430 RESID 135 (R): 2.247 0.558 0.480 -0.291 -1.517 1.305 RESID 136 (L): 7.799 -0.807 -2.932 1.034 -2.253 -0.416 RESID 137 (R): 2.047 -1.379 -1.499 0.245 0.675 0.857 RESID 138 (L): 0.810 -0.101 -0.846 0.207 -0.638 -0.325 RESID 139 (G): 0.522 ----- -0.016 2.940 ----- -0.420 RESID 140 (I): -9.616 0.243 3.589 0.301 2.404 -0.573 RESID 141 (G): 6.009 ----- -6.187 0.562 ----- 1.634 RESID 142 (H): -9.115 -0.577 2.351 1.124 4.114 -0.531 RESID 143 (P): ----- -0.055 0.862 0.244 -0.205 ----- RESID 144 (G): -3.945 ----- -0.221 -0.057 ----- -0.501 RESID 145 (H): -5.898 -0.310 0.061 1.800 2.163 -1.482 RESID 146 (K): ----- 0.195 0.661 0.352 0.090 ----- RESID 147 (D): 2.079 -0.072 0.444 -0.014 -1.079 2.200 RESID 148 (K): -2.171 -0.068 0.235 1.451 2.570 -0.269 RESID 149 (V): 3.000 -0.356 -0.717 2.151 0.706 0.110 RESID 150 (A): -0.338 -0.037 1.125 1.649 -0.465 0.609 RESID 151 (G): -3.377 ----- 0.613 -0.733 ----- 0.709 RESID 152 (Y): 4.453 -0.300 2.588 3.159 2.662 1.103 RESID 153 (V): -4.556 0.041 -1.565 0.192 -1.243 1.204 RESID 154 (L): 4.717 0.061 -1.369 0.215 -0.350 -0.791 RESID 155 (G): -0.136 ----- -1.944 -0.267 ----- -0.573 RESID 156 (K): -2.714 0.017 -0.134 -0.283 0.986 -0.228 RESID 157 (A): 0.580 -0.194 0.779 0.945 -0.208 1.523 RESID 158 (P): ----- 0.097 -0.680 -0.425 0.020 ----- RESID 159 (A): -1.930 0.039 0.567 1.512 0.458 0.041 RESID 160 (K): 0.726 -0.157 0.722 0.387 0.145 0.517 RESID 161 (E): -2.166 -0.042 -0.007 1.233 1.774 -0.757 RESID 162 (Q): 1.492 -0.326 -0.906 -0.636 -0.464 0.935 RESID 163 (E): -2.339 0.035 1.446 0.427 0.477 0.130 RESID 164 (C): 1.879 -0.083 -0.111 0.458 -0.211 -0.284 RESID 165 (L): -0.714 0.246 0.606 0.345 0.450 0.812 RESID 166 (D): 0.497 -0.363 0.617 -0.036 -1.296 0.647 RESID 167 (A): 0.935 0.100 1.166 0.143 0.072 -0.079 RESID 168 (A): 0.817 -0.089 1.650 0.675 -0.673 0.563 RESID 169 (V): 7.278 -0.107 0.152 1.046 0.323 1.452 RESID 170 (D): -0.506 -0.056 0.732 0.094 -0.201 0.635 RESID 171 (E): 0.552 0.305 -0.085 -0.715 -0.554 0.341 RESID 172 (S): 3.048 -0.423 -0.940 2.800 -0.239 0.108 RESID 173 (V): 4.591 -0.360 1.372 2.815 0.067 0.587 RESID 174 (R): -1.732 0.097 2.484 1.244 0.782 -0.294 RESID 175 (C): -0.208 0.177 -0.221 2.629 1.022 0.822 RESID 176 (L): 4.421 0.088 -0.775 0.408 0.708 1.091 RESID 177 (E): -0.586 -0.362 0.317 1.994 -1.017 -0.045 RESID 178 (I): -2.024 -0.111 0.033 1.608 1.386 -0.867 RESID 179 (L): 2.991 -0.311 -0.172 0.554 -0.163 0.153 RESID 180 (M): -0.377 -0.117 -0.664 -2.020 -1.780 -0.343 RESID 181 (K): 1.654 -0.075 -0.942 1.186 1.656 0.113 RESID 182 (D): -1.521 0.112 2.011 1.107 1.134 0.893 RESID 183 (G): 2.342 ----- -1.592 0.107 ----- 0.341 RESID 184 (L): 0.594 -0.304 -0.432 0.941 1.114 -0.153 RESID 185 (T): 3.790 -0.133 -0.032 2.059 -0.023 0.454 RESID 186 (K): -2.056 -0.055 0.699 0.633 0.566 0.116 RESID 187 (A): 0.330 -0.103 -0.924 0.741 1.560 -0.131 RESID 188 (Q): -1.042 -0.165 -1.479 0.352 0.649 0.827 RESID 189 (N): -0.393 -0.074 -0.349 -0.682 -0.692 -0.007 RESID 190 (R): -0.873 0.320 0.653 1.077 -0.706 -0.951 RESID 191 (L): 2.218 -0.094 0.964 1.296 -1.081 0.382 RESID 192 (H): -4.870 0.663 0.181 -1.779 -1.656 0.751 RESID 193 (T): -3.679 0.440 -0.566 -1.816 0.887 0.159 RESID 194 (F): 1.049 -0.015 2.354 1.055 -0.589 -0.134 RESID 195 (K): 4.419 -0.392 -0.547 2.724 1.547 0.096 RESID 196 (A): 0.810 0.194 -0.678 -0.167 2.447 -0.278 DATA CS_STAT_INFO N RMS: 4.595 ppm Count: 180 Average Difference: 0.203 +/- 4.604 ppm DATA CS_STAT_INFO HA RMS: 0.395 ppm Count: 210 Average Difference: 0.044 +/- 0.394 ppm DATA CS_STAT_INFO C RMS: 1.437 ppm Count: 189 Average Difference: -0.066 +/- 1.439 ppm DATA CS_STAT_INFO CA RMS: 1.382 ppm Count: 191 Average Difference: -0.415 +/- 1.322 ppm DATA CS_STAT_INFO CB RMS: 1.413 ppm Count: 172 Average Difference: -0.396 +/- 1.360 ppm DATA CS_STAT_INFO HN RMS: 0.757 ppm Count: 180 Average Difference: -0.212 +/- 0.728 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 2 (V): N 122.420 122.420 120.967 1.453 RESID 2 (V): HA 4.167 4.167 4.429 -0.262 RESID 2 (V): C 175.919 175.919 176.054 -0.135 RESID 2 (V): CA 62.167 62.167 61.534 0.633 RESID 2 (V): CB 33.109 33.109 31.442 1.667 RESID 2 (V): H 8.260 8.260 8.332 -0.072 RESID 3 (S): N 119.915 119.915 121.695 -1.780 RESID 3 (S): HA 4.134 4.134 4.323 -0.189 RESID 3 (S): C 173.731 173.731 174.641 -0.910 RESID 3 (S): CA 58.253 58.253 59.437 -1.184 RESID 3 (S): CB 63.811 63.811 63.743 0.068 RESID 3 (S): H 8.381 8.381 8.794 -0.413 RESID 4 (Q): N 123.810 123.810 121.032 2.778 RESID 4 (Q): HA 4.469 4.469 4.822 -0.353 RESID 4 (Q): C 174.067 174.067 173.497 0.570 RESID 4 (Q): CA 53.478 53.478 52.935 0.543 RESID 4 (Q): CB 29.394 29.394 29.678 -0.284 RESID 4 (Q): H 8.412 8.412 8.189 0.223 RESID 5 (P): HA 4.346 4.346 4.416 -0.070 RESID 5 (P): C 176.242 176.242 176.319 -0.077 RESID 5 (P): CA 64.328 64.328 62.246 2.082 RESID 5 (P): CB 32.547 32.547 32.133 0.414 RESID 6 (I): N 114.232 114.232 120.060 -5.828 RESID 6 (I): HA 4.171 4.171 3.822 0.349 RESID 6 (I): C 175.577 175.577 176.666 -1.089 RESID 6 (I): CA 59.036 59.036 61.916 -2.880 RESID 6 (I): CB 38.684 38.684 37.531 1.153 RESID 6 (I): H 7.745 7.745 8.348 -0.603 RESID 7 (K): N 121.791 121.791 126.511 -4.720 RESID 7 (K): HA 4.488 4.488 4.206 0.282 RESID 7 (K): C 175.898 175.898 176.099 -0.201 RESID 7 (K): CA 56.766 56.766 57.762 -0.996 RESID 7 (K): CB 37.281 37.281 34.352 2.929 RESID 7 (K): H 9.462 9.462 7.992 1.470 RESID 8 (L): N 122.642 122.642 112.474 10.168 RESID 8 (L): HA 5.187 5.187 5.547 -0.360 RESID 8 (L): C 171.543 171.543 174.823 -3.280 RESID 8 (L): CA 53.219 53.219 52.831 0.388 RESID 8 (L): CB 45.875 45.875 45.791 0.083 RESID 8 (L): H 7.532 7.532 7.450 0.082 RESID 9 (L): N 128.904 128.904 118.860 10.044 RESID 9 (L): HA 5.551 5.551 5.539 0.012 RESID 9 (L): C 173.410 173.410 175.177 -1.767 RESID 9 (L): CA 53.063 53.063 52.700 0.363 RESID 9 (L): CB 45.563 45.563 44.966 0.597 RESID 9 (L): H 8.900 8.900 9.034 -0.134 RESID 10 (V): N 126.431 126.431 115.436 10.995 RESID 10 (V): HA 5.344 5.344 5.358 -0.014 RESID 10 (V): C 174.353 174.353 175.066 -0.713 RESID 10 (V): CA 58.880 58.880 58.592 0.288 RESID 10 (V): CB 35.250 35.250 34.666 0.584 RESID 10 (V): H 9.246 9.246 9.034 0.212 RESID 11 (G): N 115.421 115.421 109.431 5.990 RESID 11 (G): C 170.943 170.943 173.149 -2.206 RESID 11 (G): CA 45.172 45.172 43.715 1.457 RESID 11 (G): H 8.738 8.738 8.249 0.489 RESID 12 (L): N 119.415 119.415 124.586 -5.171 RESID 12 (L): HA 4.216 4.216 4.727 -0.511 RESID 12 (L): C 176.498 176.498 175.681 0.817 RESID 12 (L): CA 55.749 55.749 54.160 1.589 RESID 12 (L): CB 40.328 40.328 42.793 -2.465 RESID 12 (L): H 7.423 7.423 8.732 -1.309 RESID 13 (A): N 121.608 121.608 125.581 -3.973 RESID 13 (A): HA 4.368 4.368 4.736 -0.368 RESID 13 (A): C 177.463 177.463 174.907 2.556 RESID 13 (A): CA 52.774 52.774 50.777 1.997 RESID 13 (A): CB 25.641 25.641 21.937 3.704 RESID 13 (A): H 8.627 8.627 8.315 0.312 RESID 14 (N): N 116.827 116.827 119.352 -2.525 RESID 14 (N): HA 4.404 4.404 4.508 -0.104 RESID 14 (N): C 173.431 173.431 174.629 -1.198 RESID 14 (N): CA 51.052 51.052 51.321 -0.269 RESID 14 (N): CB 40.484 40.484 39.229 1.255 RESID 14 (N): H 8.896 8.896 8.044 0.852 RESID 17 (P): HA 4.357 4.357 4.136 0.221 RESID 17 (P): C 179.073 179.073 178.496 0.577 RESID 17 (P): CA 65.172 65.172 65.246 -0.074 RESID 17 (P): CB 31.874 31.874 31.989 -0.115 RESID 18 (E): N 118.514 118.514 115.638 2.876 RESID 18 (E): HA 4.054 4.054 4.189 -0.135 RESID 18 (E): C 177.807 177.807 178.801 -0.994 RESID 18 (E): CA 58.801 58.801 58.709 0.092 RESID 18 (E): CB 28.429 28.429 29.151 -0.722 RESID 18 (E): H 9.729 9.729 8.733 0.996 RESID 19 (Y): N 115.421 115.421 118.168 -2.747 RESID 19 (Y): HA 3.427 3.427 4.866 -1.439 RESID 19 (Y): C 177.549 177.549 176.231 1.318 RESID 19 (Y): CA 58.332 58.332 55.673 2.659 RESID 19 (Y): CB 39.701 39.701 37.671 2.030 RESID 19 (Y): H 7.268 7.268 7.526 -0.258 RESID 20 (A): N 123.858 123.858 121.281 2.577 RESID 20 (A): HA 4.429 4.429 4.304 0.125 RESID 20 (A): C 178.365 178.365 178.029 0.336 RESID 20 (A): CA 55.983 55.983 53.860 2.123 RESID 20 (A): CB 19.741 19.741 19.500 0.241 RESID 20 (A): H 7.245 7.245 7.644 -0.399 RESID 21 (K): N 114.577 114.577 115.163 -0.586 RESID 21 (K): HA 4.783 4.783 4.214 0.569 RESID 21 (K): C 176.541 176.541 176.846 -0.305 RESID 21 (K): CA 54.414 54.414 57.471 -3.057 RESID 21 (K): CB 32.109 32.109 32.407 -0.298 RESID 21 (K): H 8.894 8.894 7.627 1.267 RESID 22 (T): N 111.202 111.202 116.443 -5.241 RESID 22 (T): HA 4.495 4.495 4.340 0.155 RESID 22 (T): C 175.277 175.277 174.719 0.558 RESID 22 (T): CA 61.306 61.306 64.160 -2.854 RESID 22 (T): CB 72.109 72.109 69.594 2.515 RESID 22 (T): H 7.927 7.927 7.340 0.587 RESID 23 (R): N 119.639 119.639 124.100 -4.461 RESID 23 (R): HA 4.508 4.508 3.972 0.536 RESID 23 (R): C 177.142 177.142 176.430 0.712 RESID 23 (R): CA 60.993 60.993 57.696 3.297 RESID 23 (R): CB 31.874 31.874 30.083 1.791 RESID 23 (R): H 8.245 8.245 8.148 0.097 RESID 24 (H): N 115.140 115.140 115.654 -0.514 RESID 24 (H): HA 3.928 3.928 4.800 -0.872 RESID 24 (H): C 173.109 173.109 174.702 -1.593 RESID 24 (H): CA 53.870 53.870 56.230 -2.360 RESID 24 (H): CB 29.003 29.003 28.167 0.836 RESID 24 (H): H 8.245 8.245 8.127 0.118 RESID 25 (N): N 115.140 115.140 118.287 -3.147 RESID 25 (N): HA 4.761 4.761 4.766 -0.005 RESID 25 (N): C 175.234 175.234 175.367 -0.133 RESID 25 (N): CA 52.148 52.148 52.410 -0.262 RESID 25 (N): CB 38.214 38.214 38.629 -0.415 RESID 25 (N): H 7.661 7.661 7.642 0.019 RESID 26 (A): N 120.764 120.764 123.919 -3.155 RESID 26 (A): HA 4.757 4.757 4.132 0.625 RESID 26 (A): C 178.428 178.428 179.253 -0.825 RESID 26 (A): CA 54.496 54.496 55.236 -0.740 RESID 26 (A): CB 18.410 18.410 18.286 0.124 RESID 26 (A): H 7.148 7.148 7.581 -0.433 RESID 27 (G): N 100.254 100.254 104.976 -4.722 RESID 27 (G): C 176.520 176.520 175.606 0.914 RESID 27 (G): CA 46.981 46.981 46.587 0.394 RESID 27 (G): H 8.957 8.957 8.087 0.870 RESID 28 (A): N 123.296 123.296 124.353 -1.057 RESID 28 (A): HA 4.190 4.190 4.479 -0.289 RESID 28 (A): C 179.373 179.373 178.982 0.391 RESID 28 (A): CA 55.592 55.592 54.025 1.567 RESID 28 (A): CB 18.332 18.332 18.458 -0.126 RESID 28 (A): H 7.090 7.090 7.654 -0.564 RESID 29 (W): N 117.952 117.952 120.740 -2.788 RESID 29 (W): HA 4.717 4.717 4.354 0.363 RESID 29 (W): C 179.973 179.973 178.311 1.662 RESID 29 (W): CA 57.862 57.862 61.180 -3.318 RESID 29 (W): CB 29.056 29.056 30.170 -1.114 RESID 29 (W): H 7.649 7.649 8.400 -0.751 RESID 30 (V): N 116.082 116.082 115.096 0.986 RESID 30 (V): HA 3.556 3.556 3.812 -0.256 RESID 30 (V): C 176.542 176.542 177.678 -1.136 RESID 30 (V): CA 66.160 66.160 66.066 0.095 RESID 30 (V): CB 32.030 32.030 30.951 1.079 RESID 30 (V): H 7.263 7.263 7.763 -0.500 RESID 31 (V): N 118.514 118.514 121.033 -2.519 RESID 31 (V): HA 3.260 3.260 3.714 -0.454 RESID 31 (V): C 177.142 177.142 178.168 -1.026 RESID 31 (V): CA 67.647 67.647 66.569 1.079 RESID 31 (V): CB 31.639 31.639 30.807 0.832 RESID 31 (V): H 6.912 6.912 7.317 -0.405 RESID 32 (E): N 117.882 117.882 120.154 -2.272 RESID 32 (E): HA 3.791 3.791 3.930 -0.139 RESID 32 (E): C 179.715 179.715 178.771 0.944 RESID 32 (E): CA 60.054 60.054 59.758 0.296 RESID 32 (E): CB 30.073 30.073 29.384 0.689 RESID 32 (E): H 9.069 9.069 8.732 0.337 RESID 33 (E): N 120.202 120.202 120.684 -0.482 RESID 33 (E): HA 4.504 4.504 4.029 0.475 RESID 33 (E): C 177.807 177.807 178.948 -1.141 RESID 33 (E): CA 58.488 58.488 58.882 -0.394 RESID 33 (E): CB 28.977 28.977 29.140 -0.163 RESID 33 (E): H 7.967 7.967 7.742 0.225 RESID 34 (L): N 121.046 121.046 119.801 1.245 RESID 34 (L): HA 4.023 4.023 3.974 0.049 RESID 34 (L): C 178.429 178.429 178.958 -0.529 RESID 34 (L): CA 58.422 58.422 57.926 0.496 RESID 34 (L): CB 42.441 42.441 41.520 0.921 RESID 34 (L): H 8.297 8.297 7.763 0.534 RESID 35 (A): N 118.233 118.233 121.445 -3.212 RESID 35 (A): HA 3.867 3.867 4.079 -0.212 RESID 35 (A): C 178.729 178.729 179.752 -1.023 RESID 35 (A): CA 55.670 55.670 55.028 0.642 RESID 35 (A): CB 17.157 17.157 18.231 -1.074 RESID 35 (A): H 8.450 8.450 7.823 0.627 RESID 36 (R): N 118.796 118.796 118.610 0.186 RESID 36 (R): HA 4.040 4.040 4.089 -0.049 RESID 36 (R): C 181.217 181.217 178.416 2.801 RESID 36 (R): CA 59.819 59.819 58.861 0.959 RESID 36 (R): CB 30.543 30.543 30.527 0.016 RESID 36 (R): H 8.063 8.063 7.907 0.156 RESID 37 (I): N 119.077 119.077 118.220 0.857 RESID 37 (I): HA 3.751 3.751 3.877 -0.126 RESID 37 (I): C 177.443 177.443 177.723 -0.280 RESID 37 (I): CA 64.359 64.359 63.879 0.480 RESID 37 (I): CB 38.214 38.214 37.741 0.473 RESID 37 (I): H 8.420 8.420 8.339 0.081 RESID 38 (H): N 116.546 116.546 116.480 0.066 RESID 38 (H): HA 4.399 4.399 4.517 -0.118 RESID 38 (H): C 173.452 173.452 175.051 -1.599 RESID 38 (H): CA 57.236 57.236 56.820 0.416 RESID 38 (H): CB 30.699 30.699 30.660 0.039 RESID 38 (H): H 7.635 7.635 7.891 -0.256 RESID 39 (N): N 117.108 117.108 117.699 -0.591 RESID 39 (N): HA 4.352 4.352 4.417 -0.065 RESID 39 (N): C 174.310 174.310 173.722 0.588 RESID 39 (N): CA 54.653 54.653 54.059 0.594 RESID 39 (N): CB 37.353 37.353 36.747 0.606 RESID 39 (N): H 7.942 7.942 7.847 0.095 RESID 40 (V): N 119.921 119.921 118.626 1.295 RESID 40 (V): HA 4.216 4.216 4.517 -0.301 RESID 40 (V): C 175.361 175.361 175.167 0.194 RESID 40 (V): CA 61.776 61.776 60.054 1.722 RESID 40 (V): CB 34.222 34.222 34.653 -0.431 RESID 40 (V): H 8.578 8.578 7.865 0.713 RESID 41 (T): N 123.878 123.878 121.771 2.107 RESID 41 (T): HA 4.231 4.231 4.399 -0.168 RESID 41 (T): C 174.033 174.033 174.160 -0.127 RESID 41 (T): CA 61.776 61.776 61.300 0.476 RESID 41 (T): CB 69.525 69.525 68.620 0.905 RESID 41 (T): H 8.617 8.617 8.516 0.101 RESID 42 (L): N 128.639 128.639 128.329 0.310 RESID 42 (L): HA 4.337 4.337 4.434 -0.097 RESID 42 (L): C 175.919 175.919 176.809 -0.890 RESID 42 (L): CA 54.809 54.809 55.063 -0.255 RESID 42 (L): CB 41.893 41.893 40.572 1.321 RESID 42 (L): H 8.783 8.783 8.661 0.122 RESID 43 (K): N 122.452 122.452 125.241 -2.789 RESID 43 (K): HA 4.589 4.589 4.518 0.071 RESID 43 (K): C 175.619 175.619 175.431 0.188 RESID 43 (K): CA 54.496 54.496 55.303 -0.807 RESID 43 (K): CB 35.944 35.944 33.834 2.110 RESID 43 (K): H 8.738 8.738 8.599 0.139 RESID 44 (N): N 123.014 123.014 122.668 0.346 RESID 44 (N): HA 4.580 4.580 4.809 -0.229 RESID 44 (N): C 174.718 174.718 175.142 -0.424 RESID 44 (N): CA 54.484 54.484 53.295 1.189 RESID 44 (N): CB 38.840 38.840 39.123 -0.283 RESID 44 (N): H 8.906 8.906 8.772 0.134 RESID 45 (E): N 128.921 128.921 123.648 5.273 RESID 45 (E): HA 4.374 4.374 4.757 -0.383 RESID 45 (E): C 173.731 173.731 175.177 -1.446 RESID 45 (E): CA 53.244 53.244 52.833 0.411 RESID 45 (E): CB 31.639 31.639 31.000 0.639 RESID 45 (E): H 8.675 8.675 8.886 -0.211 RESID 46 (P): HA 3.988 3.988 4.109 -0.121 RESID 46 (P): C 175.298 175.298 176.634 -1.336 RESID 46 (P): CA 64.985 64.985 64.276 0.709 RESID 46 (P): CB 32.030 32.030 31.860 0.170 RESID 47 (K): N 115.793 115.793 116.075 -0.282 RESID 47 (K): HA 3.518 3.518 3.776 -0.258 RESID 47 (K): C 174.998 174.998 177.611 -2.613 RESID 47 (K): CA 57.862 57.862 57.866 -0.004 RESID 47 (K): CB 31.561 31.561 32.581 -1.020 RESID 47 (K): H 8.239 8.239 8.248 -0.009 RESID 48 (F): N 114.577 114.577 115.451 -0.874 RESID 48 (F): HA 4.890 4.890 4.785 0.105 RESID 48 (F): C 172.810 172.810 175.471 -2.661 RESID 48 (F): CA 53.870 53.870 56.021 -2.151 RESID 48 (F): CB 39.701 39.701 39.245 0.456 RESID 48 (F): H 7.398 7.398 7.133 0.265 RESID 49 (F): N 110.358 110.358 116.835 -6.477 RESID 49 (F): HA 3.852 3.852 4.113 -0.261 RESID 49 (F): C 175.298 175.298 174.633 0.665 RESID 49 (F): CA 58.019 58.019 59.046 -1.027 RESID 49 (F): CB 36.431 36.431 36.747 -0.316 RESID 49 (F): H 6.923 6.923 7.811 -0.888 RESID 50 (G): N 136.915 136.915 104.038 32.877 RESID 50 (G): C 170.643 170.643 172.036 -1.393 RESID 50 (G): CA 47.138 47.138 44.972 2.166 RESID 50 (G): H 6.836 6.836 7.743 -0.907 RESID 51 (L): N 119.282 119.282 120.823 -1.541 RESID 51 (L): HA 4.837 4.837 5.306 -0.469 RESID 51 (L): C 177.164 177.164 176.588 0.576 RESID 51 (L): CA 53.087 53.087 54.236 -1.149 RESID 51 (L): CB 44.163 44.163 43.105 1.058 RESID 51 (L): H 8.692 8.692 8.539 0.153 RESID 52 (T): N 112.608 112.608 119.785 -7.177 RESID 52 (T): HA 5.529 5.529 5.414 0.115 RESID 52 (T): C 173.732 173.732 173.529 0.203 RESID 52 (T): CA 59.036 59.036 60.128 -1.092 RESID 52 (T): CB 72.578 72.578 71.419 1.159 RESID 52 (T): H 9.230 9.230 9.168 0.062 RESID 53 (G): N 105.858 105.858 112.328 -6.470 RESID 53 (G): C 171.545 171.545 171.266 0.279 RESID 53 (G): CA 45.024 45.024 44.812 0.212 RESID 53 (G): H 7.881 7.881 9.108 -1.227 RESID 54 (R): N 122.128 122.128 125.305 -3.177 RESID 54 (R): HA 4.861 4.861 5.272 -0.411 RESID 54 (R): C 172.767 172.767 175.127 -2.360 RESID 54 (R): CA 55.749 55.749 54.620 1.129 RESID 54 (R): CB 32.813 32.813 31.106 1.707 RESID 54 (R): H 8.627 8.627 8.571 0.056 RESID 55 (L): N 125.264 125.264 123.931 1.333 RESID 55 (L): HA 4.584 4.584 4.659 -0.075 RESID 55 (L): C 174.011 174.011 174.492 -0.481 RESID 55 (L): CA 54.105 54.105 53.116 0.989 RESID 55 (L): CB 44.242 44.242 43.769 0.473 RESID 55 (L): H 8.968 8.968 9.086 -0.118 RESID 56 (L): N 123.577 123.577 127.824 -4.247 RESID 56 (L): HA 5.020 5.020 4.697 0.323 RESID 56 (L): C 176.263 176.263 176.331 -0.068 RESID 56 (L): CA 53.688 53.688 54.234 -0.546 RESID 56 (L): CB 43.694 43.694 42.394 1.300 RESID 56 (L): H 8.405 8.405 8.806 -0.401 RESID 57 (I): N 123.748 123.748 120.326 3.422 RESID 57 (I): HA 4.210 4.210 4.734 -0.524 RESID 57 (I): C 175.655 175.655 175.765 -0.110 RESID 57 (I): CA 60.132 60.132 59.596 0.536 RESID 57 (I): CB 40.484 40.484 39.750 0.734 RESID 57 (I): H 8.617 8.617 8.755 -0.138 RESID 58 (N): N 127.486 127.486 126.101 1.385 RESID 58 (N): HA 4.322 4.322 4.312 0.010 RESID 58 (N): C 174.976 174.976 174.976 0.000 RESID 58 (N): CA 54.766 54.766 55.782 -1.016 RESID 58 (N): CB 37.745 37.745 37.862 -0.117 RESID 58 (N): H 9.489 9.489 9.121 0.368 RESID 59 (S): N 106.702 106.702 112.715 -6.013 RESID 59 (S): HA 3.833 3.833 4.547 -0.714 RESID 59 (S): C 172.510 172.510 172.916 -0.406 RESID 59 (S): CA 60.445 60.445 58.088 2.357 RESID 59 (S): CB 62.246 62.246 65.393 -3.147 RESID 59 (S): H 8.664 8.664 8.222 0.442 RESID 60 (Q): N 120.764 120.764 122.056 -1.292 RESID 60 (Q): HA 4.490 4.490 4.624 -0.134 RESID 60 (Q): C 174.310 174.310 174.019 0.291 RESID 60 (Q): CA 54.183 54.183 54.369 -0.186 RESID 60 (Q): CB 31.169 31.169 32.660 -1.491 RESID 60 (Q): H 7.925 7.925 7.982 -0.057 RESID 61 (E): N 122.452 122.452 124.820 -2.368 RESID 61 (E): HA 4.626 4.626 4.274 0.352 RESID 61 (E): C 174.932 174.932 175.362 -0.430 RESID 61 (E): CA 55.827 55.827 55.928 -0.101 RESID 61 (E): CB 31.639 31.639 29.020 2.619 RESID 61 (E): H 8.613 8.613 8.663 -0.050 RESID 62 (L): N 129.483 129.483 127.260 2.223 RESID 62 (L): HA 4.483 4.483 4.473 0.010 RESID 62 (L): C 175.276 175.276 175.347 -0.071 RESID 62 (L): CA 53.713 53.713 53.973 -0.260 RESID 62 (L): CB 45.416 45.416 44.198 1.218 RESID 62 (L): H 9.131 9.131 8.690 0.441 RESID 63 (R): N 125.546 125.546 126.229 -0.683 RESID 63 (R): HA 4.884 4.884 5.099 -0.215 RESID 63 (R): C 174.998 174.998 174.324 0.674 RESID 63 (R): CA 55.983 55.983 55.214 0.769 RESID 63 (R): CB 31.013 31.013 32.059 -1.046 RESID 63 (R): H 7.802 7.802 8.696 -0.894 RESID 64 (V): N 112.608 112.608 123.964 -11.356 RESID 64 (V): HA 5.840 5.840 5.528 0.312 RESID 64 (V): C 174.353 174.353 173.455 0.898 RESID 64 (V): CA 57.784 57.784 58.876 -1.092 RESID 64 (V): CB 34.927 34.927 36.278 -1.351 RESID 64 (V): H 8.199 8.199 9.085 -0.886 RESID 65 (L): N 122.279 122.279 129.701 -7.422 RESID 65 (L): HA 5.526 5.526 5.655 -0.129 RESID 65 (L): C 174.353 174.353 174.363 -0.010 RESID 65 (L): CA 53.557 53.557 53.886 -0.329 RESID 65 (L): CB 47.686 47.686 46.325 1.361 RESID 65 (L): H 8.163 8.163 8.246 -0.083 RESID 66 (I): N 126.952 126.952 125.688 1.264 RESID 66 (I): HA 5.122 5.122 5.131 -0.009 RESID 66 (I): C 173.817 173.817 173.362 0.455 RESID 66 (I): CA 58.567 58.567 56.986 1.581 RESID 66 (I): CB 41.815 41.815 41.827 -0.012 RESID 66 (I): H 9.131 9.131 8.958 0.173 RESID 67 (P): HA 4.508 4.508 4.855 -0.347 RESID 67 (P): C 177.786 177.786 177.193 0.593 RESID 67 (P): CA 63.203 63.203 62.683 0.520 RESID 67 (P): CB 33.109 33.109 32.285 0.824 RESID 68 (T): N 115.421 115.421 115.562 -0.141 RESID 68 (T): HA 4.370 4.370 4.244 0.126 RESID 68 (T): C 174.054 174.054 175.898 -1.844 RESID 68 (T): CA 60.445 60.445 65.026 -4.581 RESID 68 (T): CB 67.177 67.177 69.081 -1.904 RESID 68 (T): H 9.645 9.645 9.050 0.595 RESID 69 (T): N 110.954 110.954 120.337 -9.383 RESID 69 (T): HA 4.065 4.065 4.654 -0.589 RESID 69 (T): C 177.184 177.184 174.427 2.757 RESID 69 (T): CA 62.011 62.011 61.471 0.540 RESID 69 (T): CB 71.013 71.013 69.088 1.925 RESID 69 (T): H 7.063 7.063 8.033 -0.970 RESID 70 (F): N 111.483 111.483 125.328 -13.845 RESID 70 (F): HA 4.256 4.256 4.764 -0.508 RESID 70 (F): C 179.029 179.029 175.373 3.656 RESID 70 (F): CA 62.559 62.559 58.463 4.096 RESID 70 (F): CB 38.371 38.371 38.431 -0.060 RESID 70 (F): H 8.033 8.033 8.845 -0.812 RESID 71 (M): N 121.809 121.809 119.193 2.616 RESID 71 (M): HA 4.055 4.055 4.312 -0.257 RESID 71 (M): C 179.372 179.372 176.819 2.553 RESID 71 (M): CA 58.488 58.488 57.210 1.278 RESID 71 (M): CB 31.036 31.036 31.846 -0.810 RESID 71 (M): H 8.671 8.671 7.707 0.964 RESID 72 (N): N 115.648 115.648 116.353 -0.705 RESID 72 (N): HA 4.157 4.157 4.656 -0.499 RESID 72 (N): C 173.454 173.454 176.790 -3.336 RESID 72 (N): CA 54.809 54.809 54.797 0.012 RESID 72 (N): CB 36.805 36.805 38.587 -1.782 RESID 72 (N): H 8.817 8.817 7.998 0.819 RESID 73 (L): N 119.077 119.077 119.048 0.029 RESID 73 (L): HA 4.973 4.973 4.257 0.716 RESID 73 (L): C 177.485 177.485 177.392 0.093 RESID 73 (L): CA 53.870 53.870 55.074 -1.204 RESID 73 (L): CB 43.537 43.537 41.326 2.211 RESID 73 (L): H 7.362 7.362 8.084 -0.722 RESID 74 (S): N 114.067 114.067 117.280 -3.213 RESID 74 (S): HA 4.084 4.084 4.319 -0.235 RESID 74 (S): C 175.640 175.640 176.891 -1.251 RESID 74 (S): CA 63.498 63.498 62.461 1.037 RESID 74 (S): CB 66.081 66.081 62.593 3.488 RESID 74 (S): H 7.499 7.499 8.169 -0.670 RESID 75 (G): N 107.827 107.827 109.027 -1.200 RESID 75 (G): C 174.954 174.954 175.763 -0.809 RESID 75 (G): CA 47.999 47.999 46.637 1.362 RESID 75 (G): H 10.017 10.017 8.783 1.234 RESID 76 (K): N 120.250 120.250 121.639 -1.389 RESID 76 (K): HA 3.973 3.973 4.028 -0.055 RESID 76 (K): C 179.051 179.051 178.522 0.529 RESID 76 (K): CA 59.271 59.271 59.648 -0.376 RESID 76 (K): CB 32.813 32.813 32.268 0.545 RESID 76 (K): H 7.975 7.975 7.954 0.021 RESID 77 (A): N 121.046 121.046 123.587 -2.541 RESID 77 (A): HA 4.438 4.438 4.372 0.066 RESID 77 (A): C 177.463 177.463 179.850 -2.387 RESID 77 (A): CA 54.966 54.966 55.271 -0.305 RESID 77 (A): CB 20.758 20.758 18.606 2.152 RESID 77 (A): H 6.824 6.824 7.839 -1.015 RESID 78 (I): N 115.422 115.422 118.433 -3.011 RESID 78 (I): HA 3.122 3.122 3.677 -0.555 RESID 78 (I): C 177.163 177.163 177.865 -0.702 RESID 78 (I): CA 65.846 65.846 65.025 0.821 RESID 78 (I): CB 39.154 39.154 37.593 1.561 RESID 78 (I): H 7.124 7.124 8.345 -1.221 RESID 79 (A): N 117.952 117.952 123.352 -5.400 RESID 79 (A): HA 3.936 3.936 3.919 0.017 RESID 79 (A): C 179.329 179.329 179.281 0.048 RESID 79 (A): CA 55.044 55.044 55.288 -0.244 RESID 79 (A): CB 18.410 18.410 18.081 0.329 RESID 79 (A): H 8.644 8.644 8.342 0.302 RESID 80 (A): N 118.796 118.796 121.371 -2.575 RESID 80 (A): HA 4.307 4.307 4.186 0.121 RESID 80 (A): C 180.616 180.616 179.553 1.063 RESID 80 (A): CA 55.592 55.592 55.117 0.475 RESID 80 (A): CB 18.723 18.723 18.542 0.181 RESID 80 (A): H 7.442 7.442 8.067 -0.625 RESID 81 (L): N 119.878 119.878 120.120 -0.242 RESID 81 (L): HA 3.604 3.604 3.975 -0.371 RESID 81 (L): C 178.750 178.750 178.661 0.089 RESID 81 (L): CA 59.271 59.271 57.672 1.599 RESID 81 (L): CB 42.598 42.598 41.583 1.016 RESID 81 (L): H 7.953 7.953 7.884 0.069 RESID 82 (A): N 120.764 120.764 119.499 1.265 RESID 82 (A): HA 3.883 3.883 3.977 -0.094 RESID 82 (A): C 180.273 180.273 179.469 0.804 RESID 82 (A): CA 56.140 56.140 54.805 1.335 RESID 82 (A): CB 17.236 17.236 18.136 -0.900 RESID 82 (A): H 8.906 8.906 8.565 0.341 RESID 83 (N): N 113.733 113.733 118.763 -5.030 RESID 83 (N): HA 4.526 4.526 4.604 -0.078 RESID 83 (N): C 178.085 178.085 177.870 0.215 RESID 83 (N): CA 55.827 55.827 55.725 0.102 RESID 83 (N): CB 38.371 38.371 38.727 -0.356 RESID 83 (N): H 8.644 8.644 7.890 0.754 RESID 84 (F): N 121.327 121.327 118.542 2.785 RESID 84 (F): HA 4.061 4.061 4.477 -0.416 RESID 84 (F): C 177.164 177.164 176.865 0.299 RESID 84 (F): CA 62.089 62.089 59.903 2.187 RESID 84 (F): CB 40.406 40.406 38.559 1.847 RESID 84 (F): H 7.621 7.621 8.070 -0.449 RESID 85 (Y): N 112.890 112.890 117.350 -4.460 RESID 85 (Y): HA 4.507 4.507 4.154 0.353 RESID 85 (Y): C 173.732 173.732 174.397 -0.665 RESID 85 (Y): CA 59.193 59.193 58.550 0.643 RESID 85 (Y): CB 38.919 38.919 37.788 1.131 RESID 85 (Y): H 7.578 7.578 7.058 0.520 RESID 86 (Q): N 117.671 117.671 115.869 1.802 RESID 86 (Q): HA 3.943 3.943 3.972 -0.029 RESID 86 (Q): C 174.675 174.675 175.086 -0.411 RESID 86 (Q): CA 57.236 57.236 56.402 0.834 RESID 86 (Q): CB 25.846 25.846 25.693 0.153 RESID 86 (Q): H 7.691 7.691 7.308 0.383 RESID 87 (I): N 122.171 122.171 119.748 2.423 RESID 87 (I): HA 3.997 3.997 4.309 -0.312 RESID 87 (I): C 175.597 175.597 175.798 -0.201 RESID 87 (I): CA 61.619 61.619 59.371 2.248 RESID 87 (I): CB 40.484 40.484 40.044 0.440 RESID 87 (I): H 8.786 8.786 7.506 1.280 RESID 88 (K): N 128.639 128.639 124.421 4.218 RESID 88 (K): HA 3.921 3.921 4.329 -0.408 RESID 88 (K): CA 54.887 54.887 55.694 -0.807 RESID 88 (K): CB 31.639 31.639 31.716 -0.077 RESID 88 (K): H 8.957 8.957 8.423 0.534 RESID 89 (P): HA 4.020 4.020 4.307 -0.287 RESID 89 (P): C 176.542 176.542 178.480 -1.938 RESID 89 (P): CA 66.297 66.297 65.475 0.822 RESID 89 (P): CB 31.703 31.703 31.866 -0.163 RESID 90 (E): N 111.202 111.202 117.746 -6.544 RESID 90 (E): HA 4.308 4.308 4.520 -0.212 RESID 90 (E): C 176.241 176.241 177.467 -1.226 RESID 90 (E): CA 59.036 59.036 58.842 0.194 RESID 90 (E): CB 28.508 28.508 29.145 -0.637 RESID 90 (E): H 9.328 9.328 8.735 0.593 RESID 91 (E): N 116.265 116.265 116.967 -0.702 RESID 91 (E): HA 4.932 4.932 4.385 0.547 RESID 91 (E): C 175.254 175.254 174.909 0.345 RESID 91 (E): CA 54.653 54.653 55.464 -0.811 RESID 91 (E): CB 30.856 30.856 30.312 0.544 RESID 91 (E): H 8.101 8.101 7.651 0.450 RESID 92 (I): N 122.683 122.683 121.142 1.541 RESID 92 (I): HA 4.234 4.234 4.463 -0.229 RESID 92 (I): C 173.710 173.710 174.610 -0.900 RESID 92 (I): CA 60.837 60.837 59.343 1.494 RESID 92 (I): CB 40.171 40.171 37.289 2.882 RESID 92 (I): H 8.042 8.042 7.671 0.371 RESID 93 (M): N 125.264 125.264 126.313 -1.049 RESID 93 (M): HA 5.215 5.215 5.870 -0.655 RESID 93 (M): C 173.454 173.454 174.704 -1.250 RESID 93 (M): CA 53.322 53.322 54.200 -0.878 RESID 93 (M): CB 36.570 36.570 36.903 -0.333 RESID 93 (M): H 9.187 9.187 8.672 0.515 RESID 94 (V): N 128.639 128.639 121.096 7.543 RESID 94 (V): HA 4.598 4.598 5.299 -0.701 RESID 94 (V): C 174.675 174.675 173.249 1.426 RESID 94 (V): CA 61.306 61.306 59.493 1.813 RESID 94 (V): CB 33.518 33.518 36.175 -2.657 RESID 94 (V): H 9.406 9.406 8.520 0.886 RESID 95 (A): N 132.577 132.577 130.234 2.343 RESID 95 (A): HA 5.735 5.735 5.884 -0.149 RESID 95 (A): C 175.640 175.640 175.576 0.064 RESID 95 (A): CA 50.191 50.191 49.919 0.272 RESID 95 (A): CB 20.210 20.210 22.150 -1.940 RESID 95 (A): H 10.008 10.008 9.303 0.705 RESID 96 (H): N 119.077 119.077 118.448 0.629 RESID 96 (H): HA 5.347 5.347 5.108 0.239 RESID 96 (H): C 171.543 171.543 173.457 -1.914 RESID 96 (H): CA 53.870 53.870 54.993 -1.123 RESID 96 (H): CB 32.578 32.578 32.357 0.221 RESID 96 (H): H 8.972 8.972 8.604 0.368 RESID 97 (D): N 115.983 115.983 119.398 -3.415 RESID 97 (D): HA 4.695 4.695 4.542 0.153 RESID 97 (D): C 178.064 178.064 175.201 2.863 RESID 97 (D): CA 53.635 53.635 54.560 -0.925 RESID 97 (D): CB 40.249 40.249 40.943 -0.694 RESID 97 (D): H 10.517 10.517 8.580 1.937 RESID 98 (E): N 127.233 127.233 122.429 4.804 RESID 98 (E): HA 5.155 5.155 4.540 0.615 RESID 98 (E): C 174.932 174.932 175.803 -0.871 RESID 98 (E): CA 53.635 53.635 55.223 -1.588 RESID 98 (E): CB 33.439 33.439 33.039 0.400 RESID 98 (E): H 9.194 9.194 8.787 0.407 RESID 99 (L): N 132.858 132.858 125.801 7.057 RESID 99 (L): HA 4.626 4.626 4.470 0.156 RESID 99 (L): C 178.128 178.128 177.556 0.572 RESID 99 (L): CA 57.001 57.001 55.939 1.062 RESID 99 (L): CB 44.555 44.555 42.042 2.513 RESID 99 (L): H 8.692 8.692 8.827 -0.135 RESID 100 (D): N 113.733 113.733 118.528 -4.795 RESID 100 (D): HA 4.611 4.611 4.643 -0.032 RESID 100 (D): C 175.276 175.276 175.475 -0.199 RESID 100 (D): CA 54.966 54.966 55.033 -0.067 RESID 100 (D): CB 40.876 40.876 41.343 -0.467 RESID 100 (D): H 9.191 9.191 8.480 0.711 RESID 101 (L): N 119.932 119.932 120.666 -0.734 RESID 101 (L): HA 4.801 4.801 4.886 -0.085 RESID 101 (L): C 172.522 172.522 174.404 -1.882 RESID 101 (L): CA 51.365 51.365 51.482 -0.117 RESID 101 (L): CB 45.338 45.338 44.815 0.523 RESID 101 (L): H 7.427 7.427 7.315 0.112 RESID 103 (P): HA 4.481 4.481 4.566 -0.085 RESID 103 (P): C 178.429 178.429 177.070 1.359 RESID 103 (P): CA 62.922 62.922 63.047 -0.126 RESID 103 (P): CB 31.422 31.422 31.253 0.169 RESID 104 (G): N 113.733 113.733 111.498 2.235 RESID 104 (G): C 172.144 172.144 173.022 -0.878 RESID 104 (G): CA 45.964 45.964 44.968 0.996 RESID 104 (G): H 9.826 9.826 8.366 1.460 RESID 105 (V): N 116.265 116.265 117.414 -1.149 RESID 105 (V): HA 4.704 4.704 4.973 -0.269 RESID 105 (V): C 174.654 174.654 174.219 0.435 RESID 105 (V): CA 60.523 60.523 59.833 0.690 RESID 105 (V): CB 34.927 34.927 33.772 1.155 RESID 105 (V): H 7.518 7.518 7.236 0.282 RESID 106 (A): N 129.764 129.764 124.858 4.906 RESID 106 (A): HA 5.415 5.415 5.748 -0.333 RESID 106 (A): C 174.954 174.954 175.945 -0.991 RESID 106 (A): CA 51.521 51.521 49.701 1.820 RESID 106 (A): CB 23.733 23.733 22.603 1.130 RESID 106 (A): H 9.484 9.484 8.206 1.278 RESID 107 (K): N 113.733 113.733 117.394 -3.661 RESID 107 (K): HA 4.921 4.921 5.230 -0.309 RESID 107 (K): C 176.262 176.262 174.875 1.387 RESID 107 (K): CA 54.574 54.574 55.827 -1.253 RESID 107 (K): CB 39.623 39.623 36.681 2.942 RESID 107 (K): H 8.184 8.184 8.096 0.088 RESID 108 (F): N 122.733 122.733 120.704 2.029 RESID 108 (F): HA 6.021 6.021 5.434 0.587 RESID 108 (F): C 177.828 177.828 174.983 2.845 RESID 108 (F): CA 56.688 56.688 55.478 1.210 RESID 108 (F): CB 42.128 42.128 40.975 1.153 RESID 108 (F): H 11.610 11.610 8.755 2.855 RESID 109 (K): N 122.733 122.733 121.717 1.016 RESID 109 (K): HA 4.603 4.603 4.182 0.421 RESID 109 (K): C 173.152 173.152 174.563 -1.411 RESID 109 (K): CA 56.218 56.218 54.770 1.448 RESID 109 (K): CB 38.449 38.449 34.798 3.651 RESID 109 (K): H 9.275 9.275 8.406 0.869 RESID 110 (Q): N 126.952 126.952 126.034 0.918 RESID 110 (Q): HA 4.126 4.126 4.099 0.027 RESID 110 (Q): C 175.040 175.040 175.789 -0.749 RESID 110 (Q): CA 55.891 55.891 55.035 0.856 RESID 110 (Q): CB 29.447 29.447 30.826 -1.379 RESID 110 (Q): H 8.910 8.910 8.393 0.517 RESID 111 (G): N 113.910 113.910 115.176 -1.266 RESID 111 (G): C 171.543 171.543 172.364 -0.821 RESID 111 (G): CA 44.633 44.633 44.613 0.020 RESID 111 (G): H 7.170 7.170 7.778 -0.608 RESID 112 (G): N 102.365 102.365 109.259 -6.894 RESID 112 (G): C 174.954 174.954 173.827 1.127 RESID 112 (G): CA 43.381 43.381 44.861 -1.480 RESID 112 (G): H 7.634 7.634 8.038 -0.404 RESID 113 (G): N 104.247 104.247 109.143 -4.896 RESID 113 (G): C 174.737 174.737 173.753 0.984 RESID 113 (G): CA 44.405 44.405 45.095 -0.690 RESID 113 (G): H 8.109 8.109 8.409 -0.300 RESID 114 (H): N 114.133 114.133 117.987 -3.854 RESID 114 (H): HA 4.521 4.521 4.610 -0.089 RESID 114 (H): CA 55.197 55.197 55.201 -0.004 RESID 114 (H): CB 31.659 31.659 30.418 1.241 RESID 114 (H): H 7.472 7.472 7.959 -0.487 RESID 115 (G): N 111.756 111.756 111.659 0.097 RESID 115 (G): C 175.298 175.298 174.653 0.645 RESID 115 (G): CA 46.908 46.908 44.284 2.624 RESID 115 (G): H 8.472 8.472 9.079 -0.607 RESID 116 (G): N 112.890 112.890 108.135 4.755 RESID 116 (G): C 174.010 174.010 173.476 0.534 RESID 116 (G): CA 44.718 44.718 45.870 -1.152 RESID 116 (G): H 11.124 11.124 7.693 3.431 RESID 117 (H): N 124.702 124.702 117.298 7.404 RESID 117 (H): HA 4.534 4.534 4.731 -0.197 RESID 117 (H): C 177.485 177.485 174.532 2.953 RESID 117 (H): CA 57.152 57.152 54.713 2.439 RESID 117 (H): CB 32.422 32.422 32.716 -0.294 RESID 117 (H): H 8.275 8.275 7.926 0.349 RESID 118 (N): HA 4.353 4.353 4.332 0.021 RESID 118 (N): C 178.751 178.751 176.887 1.864 RESID 118 (N): CA 56.610 56.610 56.096 0.514 RESID 118 (N): CB 38.214 38.214 38.129 0.085 RESID 119 (G): N 112.608 112.608 108.518 4.090 RESID 119 (G): C 177.163 177.163 175.869 1.294 RESID 119 (G): CA 47.373 47.373 47.130 0.243 RESID 119 (G): H 9.608 9.608 8.552 1.056 RESID 120 (L): N 125.827 125.827 122.620 3.207 RESID 120 (L): HA 3.973 3.973 3.985 -0.012 RESID 120 (L): C 178.729 178.729 178.844 -0.115 RESID 120 (L): CA 57.940 57.940 56.997 0.943 RESID 120 (L): CB 42.833 42.833 41.888 0.945 RESID 120 (L): H 8.199 8.199 7.544 0.655 RESID 121 (K): N 119.921 119.921 120.345 -0.424 RESID 121 (K): HA 3.681 3.681 3.900 -0.219 RESID 121 (K): C 178.708 178.708 178.170 0.538 RESID 121 (K): CA 60.837 60.837 58.727 2.110 RESID 121 (K): CB 33.204 33.204 31.500 1.704 RESID 121 (K): H 8.760 8.760 8.024 0.736 RESID 122 (D): N 117.389 117.389 118.275 -0.886 RESID 122 (D): HA 4.550 4.550 4.369 0.181 RESID 122 (D): C 178.107 178.107 178.126 -0.019 RESID 122 (D): CA 58.175 58.175 57.676 0.499 RESID 122 (D): CB 43.694 43.694 40.840 2.854 RESID 122 (D): H 7.245 7.245 8.680 -1.435 RESID 123 (T): N 116.546 116.546 116.418 0.128 RESID 123 (T): HA 3.830 3.830 4.059 -0.229 RESID 123 (T): C 174.696 174.696 176.752 -2.056 RESID 123 (T): CA 69.447 69.447 66.892 2.555 RESID 123 (T): CB 67.803 67.803 68.454 -0.650 RESID 123 (T): H 7.639 7.639 7.432 0.207 RESID 124 (I): N 118.736 118.736 121.373 -2.637 RESID 124 (I): HA 4.393 4.393 3.508 0.885 RESID 124 (I): C 179.051 179.051 178.135 0.916 RESID 124 (I): CA 65.453 65.453 65.073 0.381 RESID 124 (I): CB 39.578 39.578 37.505 2.073 RESID 124 (I): H 8.078 8.078 7.374 0.704 RESID 125 (S): N 110.921 110.921 115.709 -4.788 RESID 125 (S): HA 4.177 4.177 4.194 -0.017 RESID 125 (S): C 178.729 178.729 176.334 2.395 RESID 125 (S): CA 61.619 61.619 61.248 0.371 RESID 125 (S): CB 63.263 63.263 62.808 0.455 RESID 125 (S): H 7.397 7.397 8.106 -0.709 RESID 126 (K): N 119.572 119.572 121.094 -1.522 RESID 126 (K): HA 4.247 4.247 4.114 0.133 RESID 126 (K): C 178.407 178.407 178.836 -0.429 RESID 126 (K): CA 58.019 58.019 58.675 -0.656 RESID 126 (K): CB 31.874 31.874 32.621 -0.747 RESID 126 (K): H 8.457 8.457 8.006 0.451 RESID 127 (L): N 119.633 119.633 115.873 3.760 RESID 127 (L): HA 4.565 4.565 4.362 0.203 RESID 127 (L): C 176.542 176.542 176.978 -0.436 RESID 127 (L): CA 54.291 54.291 55.091 -0.800 RESID 127 (L): CB 40.451 40.451 42.843 -2.392 RESID 127 (L): H 7.753 7.753 7.551 0.202 RESID 128 (G): N 107.827 107.827 106.900 0.927 RESID 128 (G): C 179.094 179.094 174.817 4.277 RESID 128 (G): CA 46.903 46.903 45.496 1.407 RESID 128 (G): H 7.773 7.773 7.393 0.380 RESID 129 (N): N 115.879 115.879 118.619 -2.740 RESID 129 (N): HA 4.352 4.352 4.476 -0.124 RESID 129 (N): C 175.028 175.028 176.214 -1.186 RESID 129 (N): CA 54.261 54.261 55.119 -0.858 RESID 129 (N): CB 37.040 37.040 39.535 -2.495 RESID 129 (N): H 8.246 8.246 8.056 0.190 RESID 131 (K): HA 4.694 4.694 4.634 0.060 RESID 131 (K): C 178.450 178.450 174.799 3.651 RESID 131 (K): CA 56.554 56.554 55.923 0.631 RESID 131 (K): CB 33.204 33.204 33.053 0.151 RESID 132 (E): N 119.297 119.297 120.815 -1.518 RESID 132 (E): HA 3.873 3.873 4.426 -0.553 RESID 132 (E): C 175.318 175.318 175.298 0.020 RESID 132 (E): CA 56.923 56.923 54.991 1.932 RESID 132 (E): CB 27.803 27.803 30.429 -2.626 RESID 132 (E): H 8.699 8.699 7.829 0.870 RESID 133 (F): N 114.296 114.296 116.859 -2.563 RESID 133 (F): HA 5.067 5.067 5.104 -0.037 RESID 133 (F): C 177.785 177.785 173.533 4.252 RESID 133 (F): CA 55.201 55.201 55.006 0.195 RESID 133 (F): CB 40.249 40.249 40.786 -0.537 RESID 133 (F): H 6.669 6.669 7.457 -0.788 RESID 134 (Y): N 121.046 121.046 121.464 -0.418 RESID 134 (Y): HA 4.973 4.973 5.336 -0.363 RESID 134 (Y): C 176.219 176.219 175.387 0.832 RESID 134 (Y): CA 59.506 59.506 56.877 2.629 RESID 134 (Y): CB 41.658 41.658 40.845 0.813 RESID 134 (Y): H 9.230 9.230 8.329 0.901 RESID 135 (R): N 119.639 119.639 122.882 -3.243 RESID 135 (R): HA 5.908 5.908 5.385 0.523 RESID 135 (R): C 174.353 174.353 174.126 0.227 RESID 135 (R): CA 54.758 54.758 54.709 0.049 RESID 135 (R): CB 32.187 32.187 34.496 -2.309 RESID 135 (R): H 9.896 9.896 9.064 0.832 RESID 136 (L): N 126.108 126.108 121.419 4.689 RESID 136 (L): HA 4.858 4.858 5.499 -0.641 RESID 136 (L): C 173.131 173.131 175.934 -2.803 RESID 136 (L): CA 54.731 54.731 53.729 1.002 RESID 136 (L): CB 42.989 42.989 44.495 -1.506 RESID 136 (L): H 8.601 8.601 8.622 -0.021 RESID 137 (R): N 124.421 124.421 120.503 3.918 RESID 137 (R): HA 3.540 3.540 5.334 -1.794 RESID 137 (R): C 174.010 174.010 175.171 -1.161 RESID 137 (R): CA 54.484 54.484 53.585 0.899 RESID 137 (R): CB 32.265 32.265 33.278 -1.013 RESID 137 (R): H 9.230 9.230 9.255 -0.025 RESID 138 (L): N 125.827 125.827 123.963 1.864 RESID 138 (L): HA 4.449 4.449 4.733 -0.284 RESID 138 (L): C 175.940 175.940 176.759 -0.819 RESID 138 (L): CA 53.870 53.870 53.491 0.379 RESID 138 (L): CB 41.580 41.580 42.800 -1.220 RESID 138 (L): H 8.640 8.640 8.868 -0.228 RESID 139 (G): N 113.171 113.171 112.267 0.904 RESID 139 (G): C 174.353 174.353 174.713 -0.360 RESID 139 (G): CA 48.782 48.782 45.575 3.207 RESID 139 (G): H 8.578 8.578 9.289 -0.711 RESID 140 (I): N 112.046 112.046 120.394 -8.348 RESID 140 (I): HA 4.761 4.761 4.503 0.258 RESID 140 (I): C 178.707 178.707 174.358 4.349 RESID 140 (I): CA 60.837 60.837 59.850 0.987 RESID 140 (I): CB 42.050 42.050 38.827 3.223 RESID 140 (I): H 8.125 8.125 8.230 -0.105 RESID 141 (G): N 116.265 116.265 109.103 7.162 RESID 141 (G): C 167.232 167.232 172.802 -5.570 RESID 141 (G): CA 45.416 45.416 44.083 1.333 RESID 141 (G): H 9.411 9.411 7.798 1.613 RESID 142 (H): N 113.452 113.452 121.704 -8.252 RESID 142 (H): HA 4.365 4.365 4.746 -0.381 RESID 142 (H): C 175.640 175.640 172.409 3.231 RESID 142 (H): CA 53.087 53.087 51.768 1.319 RESID 142 (H): CB 34.613 34.613 29.799 4.814 RESID 142 (H): H 7.578 7.578 7.366 0.212 RESID 143 (P): HA 4.623 4.623 4.093 0.530 RESID 143 (P): C 176.842 176.842 176.504 0.338 RESID 143 (P): CA 62.922 62.922 63.759 -0.837 RESID 143 (P): CB 32.828 32.828 31.759 1.069 RESID 144 (G): N 106.468 106.468 110.480 -4.012 RESID 144 (G): C 173.411 173.411 172.982 0.429 RESID 144 (G): CA 45.221 45.221 44.674 0.547 RESID 144 (G): H 8.133 8.133 8.265 -0.132 RESID 145 (H): N 117.271 117.271 120.851 -3.580 RESID 145 (H): HA 4.534 4.534 4.639 -0.105 RESID 145 (H): C 176.636 176.636 177.063 -0.427 RESID 145 (H): CA 57.079 57.079 56.051 1.028 RESID 145 (H): CB 34.144 34.144 30.888 3.256 RESID 145 (H): H 7.067 7.067 8.551 -1.484 RESID 146 (K): HA 4.242 4.242 4.079 0.163 RESID 146 (K): C 178.429 178.429 177.783 0.646 RESID 146 (K): CA 59.547 59.547 58.983 0.564 RESID 146 (K): CB 32.266 32.266 32.310 -0.044 RESID 147 (D): N 122.171 122.171 119.724 2.447 RESID 147 (D): HA 4.637 4.637 4.564 0.073 RESID 147 (D): C 177.442 177.442 177.143 0.299 RESID 147 (D): CA 56.140 56.140 56.473 -0.333 RESID 147 (D): CB 40.093 40.093 40.791 -0.698 RESID 147 (D): H 10.805 10.805 8.915 1.890 RESID 148 (K): N 116.546 116.546 118.349 -1.803 RESID 148 (K): HA 4.514 4.514 4.619 -0.105 RESID 148 (K): C 177.163 177.163 177.277 -0.114 RESID 148 (K): CA 55.827 55.827 54.121 1.706 RESID 148 (K): CB 34.613 34.613 32.280 2.333 RESID 148 (K): H 7.775 7.775 7.955 -0.180 RESID 149 (V): N 121.046 121.046 122.369 -1.323 RESID 149 (V): HA 3.245 3.245 3.524 -0.279 RESID 149 (V): C 176.241 176.241 175.918 0.323 RESID 149 (V): CA 68.195 68.195 65.361 2.834 RESID 149 (V): CB 32.109 32.109 32.035 0.074 RESID 149 (V): H 7.366 7.366 7.492 -0.126 RESID 150 (A): N 121.889 121.889 119.699 2.190 RESID 150 (A): HA 4.049 4.049 3.923 0.126 RESID 150 (A): C 180.016 180.016 179.343 0.673 RESID 150 (A): CA 55.827 55.827 54.100 1.727 RESID 150 (A): CB 17.627 17.627 17.812 -0.185 RESID 150 (A): H 8.675 8.675 8.141 0.534 RESID 151 (G): N 102.202 102.202 107.083 -4.881 RESID 151 (G): C 175.919 175.919 175.181 0.738 RESID 151 (G): CA 45.964 45.964 47.213 -1.249 RESID 151 (G): H 8.366 8.366 7.825 0.541 RESID 152 (Y): N 123.296 123.296 118.312 4.984 RESID 152 (Y): HA 4.231 4.231 4.442 -0.211 RESID 152 (Y): C 179.694 179.694 177.215 2.479 RESID 152 (Y): CA 61.385 61.385 58.478 2.907 RESID 152 (Y): CB 40.484 40.484 37.347 3.137 RESID 152 (Y): H 7.942 7.942 7.065 0.877 RESID 153 (V): N 112.890 112.890 119.832 -6.942 RESID 153 (V): HA 4.028 4.028 3.621 0.407 RESID 153 (V): C 175.620 175.620 176.376 -0.756 RESID 153 (V): CA 65.142 65.142 65.710 -0.568 RESID 153 (V): CB 31.091 31.091 32.039 -0.948 RESID 153 (V): H 8.618 8.618 6.849 1.769 RESID 154 (L): N 117.108 117.108 111.969 5.139 RESID 154 (L): HA 4.717 4.717 4.490 0.227 RESID 154 (L): C 175.297 175.297 176.130 -0.833 RESID 154 (L): CA 53.948 53.948 53.425 0.523 RESID 154 (L): CB 40.641 40.641 41.436 -0.795 RESID 154 (L): H 6.897 6.897 7.629 -0.732 RESID 155 (G): N 107.827 107.827 108.189 -0.362 RESID 155 (G): C 171.844 171.844 173.963 -2.119 RESID 155 (G): CA 43.615 43.615 43.762 -0.147 RESID 155 (G): H 7.351 7.351 7.411 -0.060 RESID 156 (K): N 118.233 118.233 120.667 -2.434 RESID 156 (K): HA 4.656 4.656 4.402 0.254 RESID 156 (K): C 176.541 176.541 176.696 -0.155 RESID 156 (K): CA 54.887 54.887 55.462 -0.575 RESID 156 (K): CB 33.518 33.518 31.733 1.785 RESID 156 (K): H 8.154 8.154 8.439 -0.285 RESID 157 (A): N 130.608 130.608 129.881 0.727 RESID 157 (A): HA 4.394 4.394 4.428 -0.034 RESID 157 (A): C 175.876 175.876 175.866 0.010 RESID 157 (A): CA 50.895 50.895 50.283 0.612 RESID 157 (A): CB 17.784 17.784 18.418 -0.634 RESID 157 (A): H 9.777 9.777 7.947 1.830 RESID 158 (P): HA 4.516 4.516 4.440 0.076 RESID 158 (P): C 176.532 176.532 177.162 -0.630 RESID 158 (P): CA 62.167 62.167 62.346 -0.179 RESID 158 (P): CB 32.343 32.343 32.224 0.119 RESID 159 (A): N 123.733 123.733 124.223 -0.490 RESID 159 (A): HA 4.044 4.044 4.040 0.003 RESID 159 (A): C 179.706 179.706 179.286 0.420 RESID 159 (A): CA 56.766 56.766 55.547 1.220 RESID 159 (A): CB 18.879 18.879 18.333 0.546 RESID 159 (A): H 8.575 8.575 8.540 0.035 RESID 160 (K): N 116.796 116.796 115.971 0.825 RESID 160 (K): HA 4.157 4.157 4.050 0.107 RESID 160 (K): C 179.115 179.115 177.981 1.134 RESID 160 (K): CA 58.958 58.958 58.757 0.201 RESID 160 (K): CB 31.561 31.561 31.862 -0.301 RESID 160 (K): H 8.883 8.883 8.381 0.502 RESID 161 (E): N 118.514 118.514 119.159 -0.645 RESID 161 (E): HA 4.114 4.114 4.211 -0.097 RESID 161 (E): C 178.707 178.707 179.433 -0.726 RESID 161 (E): CA 59.349 59.349 58.175 1.175 RESID 161 (E): CB 31.247 31.247 29.936 1.311 RESID 161 (E): H 6.988 6.988 7.598 -0.610 RESID 162 (Q): N 120.202 120.202 118.821 1.381 RESID 162 (Q): HA 3.700 3.700 4.073 -0.373 RESID 162 (Q): C 177.184 177.184 178.256 -1.072 RESID 162 (Q): CA 58.019 58.019 57.668 0.351 RESID 162 (Q): CB 28.273 28.273 28.270 0.003 RESID 162 (Q): H 8.988 8.988 8.404 0.584 RESID 163 (E): N 117.952 117.952 119.866 -1.914 RESID 163 (E): HA 4.140 4.140 4.204 -0.064 RESID 163 (E): C 180.273 180.273 178.517 1.756 RESID 163 (E): CA 59.897 59.897 58.955 0.942 RESID 163 (E): CB 29.760 29.760 28.400 1.360 RESID 163 (E): H 8.063 8.063 8.594 -0.531 RESID 164 (C): N 118.796 118.796 117.016 1.780 RESID 164 (C): HA 4.140 4.140 4.310 -0.170 RESID 164 (C): C 176.562 176.562 176.405 0.157 RESID 164 (C): CA 63.420 63.420 61.183 2.237 RESID 164 (C): CB 26.316 26.316 26.373 -0.058 RESID 164 (C): H 7.306 7.306 7.684 -0.378 RESID 165 (L): N 121.327 121.327 123.818 -2.491 RESID 165 (L): HA 4.297 4.297 4.076 0.221 RESID 165 (L): C 179.029 179.029 177.838 1.191 RESID 165 (L): CA 58.410 58.410 58.007 0.403 RESID 165 (L): CB 42.285 42.285 41.733 0.551 RESID 165 (L): H 8.357 8.357 7.791 0.566 RESID 166 (D): N 119.358 119.358 119.474 -0.116 RESID 166 (D): HA 4.231 4.231 4.445 -0.214 RESID 166 (D): C 179.029 179.029 178.563 0.466 RESID 166 (D): CA 57.392 57.392 58.448 -1.056 RESID 166 (D): CB 39.701 39.701 40.748 -1.046 RESID 166 (D): H 9.169 9.169 8.311 0.858 RESID 167 (A): N 122.171 122.171 122.208 -0.037 RESID 167 (A): HA 4.322 4.322 4.272 0.050 RESID 167 (A): C 180.616 180.616 179.591 1.025 RESID 167 (A): CA 54.966 54.966 55.292 -0.326 RESID 167 (A): CB 18.488 18.488 18.277 0.211 RESID 167 (A): H 7.745 7.745 7.748 -0.003 RESID 168 (A): N 122.452 122.452 121.832 0.620 RESID 168 (A): HA 4.064 4.064 4.300 -0.236 RESID 168 (A): C 180.917 180.917 180.135 0.782 RESID 168 (A): CA 55.435 55.435 54.930 0.505 RESID 168 (A): CB 17.705 17.705 18.481 -0.776 RESID 168 (A): H 8.164 8.164 7.742 0.422 RESID 169 (V): N 124.702 124.702 119.360 5.342 RESID 169 (V): HA 3.442 3.442 3.668 -0.226 RESID 169 (V): C 177.442 177.442 177.987 -0.545 RESID 169 (V): CA 67.725 67.725 67.976 -0.251 RESID 169 (V): CB 31.639 31.639 31.902 -0.263 RESID 169 (V): H 9.052 9.052 8.428 0.624 RESID 170 (D): N 119.358 119.358 118.924 0.434 RESID 170 (D): HA 4.235 4.235 4.375 -0.140 RESID 170 (D): C 178.750 178.750 178.563 0.187 RESID 170 (D): CA 57.862 57.862 57.717 0.145 RESID 170 (D): CB 40.719 40.719 41.017 -0.298 RESID 170 (D): H 8.139 8.139 8.318 -0.179 RESID 171 (E): N 119.639 119.639 119.724 -0.085 RESID 171 (E): HA 4.142 4.142 4.050 0.092 RESID 171 (E): C 179.050 179.050 178.840 0.210 RESID 171 (E): CA 58.175 58.175 58.864 -0.689 RESID 171 (E): CB 28.116 28.116 29.410 -1.294 RESID 171 (E): H 7.821 7.821 7.940 -0.119 RESID 172 (S): N 119.251 119.251 115.995 3.256 RESID 172 (S): HA 3.818 3.818 4.268 -0.450 RESID 172 (S): C 175.919 175.919 177.082 -1.163 RESID 172 (S): CA 64.594 64.594 62.400 2.194 RESID 172 (S): CB 62.794 62.794 63.145 -0.351 RESID 172 (S): H 8.457 8.457 8.445 0.012 RESID 173 (V): N 121.889 121.889 118.326 3.563 RESID 173 (V): HA 3.462 3.462 3.967 -0.505 RESID 173 (V): C 178.407 178.407 176.571 1.836 RESID 173 (V): CA 67.803 67.803 65.063 2.740 RESID 173 (V): CB 31.404 31.404 31.275 0.129 RESID 173 (V): H 8.316 8.316 8.122 0.194 RESID 174 (R): N 118.796 118.796 119.999 -1.203 RESID 174 (R): HA 4.132 4.132 4.178 -0.046 RESID 174 (R): C 180.938 180.938 178.279 2.659 RESID 174 (R): CA 59.506 59.506 58.968 0.538 RESID 174 (R): CB 30.073 30.073 29.752 0.321 RESID 174 (R): H 7.669 7.669 7.831 -0.162 RESID 175 (C): N 117.070 117.070 117.657 -0.587 RESID 175 (C): HA 4.327 4.327 4.247 0.080 RESID 175 (C): C 176.541 176.541 176.250 0.291 RESID 175 (C): CA 64.437 64.437 60.388 4.049 RESID 175 (C): CB 27.255 27.255 26.846 0.409 RESID 175 (C): H 8.649 8.649 8.219 0.430 RESID 176 (L): N 125.264 125.264 121.071 4.193 RESID 176 (L): HA 4.080 4.080 3.972 0.108 RESID 176 (L): C 178.450 178.450 179.177 -0.727 RESID 176 (L): CA 57.862 57.862 57.609 0.253 RESID 176 (L): CB 41.893 41.893 41.296 0.597 RESID 176 (L): H 8.699 8.699 7.450 1.249 RESID 177 (E): N 118.260 118.260 119.176 -0.916 RESID 177 (E): HA 3.761 3.761 4.048 -0.287 RESID 177 (E): C 179.029 179.029 178.684 0.345 RESID 177 (E): CA 60.523 60.523 59.015 1.508 RESID 177 (E): CB 29.212 29.212 29.776 -0.564 RESID 177 (E): H 7.533 7.533 7.562 -0.029 RESID 178 (I): N 118.788 118.788 119.815 -1.027 RESID 178 (I): HA 3.677 3.677 3.865 -0.188 RESID 178 (I): C 177.785 177.785 177.836 -0.051 RESID 178 (I): CA 65.142 65.142 62.778 2.364 RESID 178 (I): CB 38.527 38.527 37.068 1.459 RESID 178 (I): H 7.384 7.384 7.265 0.119 RESID 179 (L): N 123.577 123.577 121.873 1.704 RESID 179 (L): HA 3.700 3.700 4.200 -0.500 RESID 179 (L): C 178.129 178.129 179.426 -1.297 RESID 179 (L): CA 58.645 58.645 58.115 0.530 RESID 179 (L): CB 41.893 41.893 42.084 -0.191 RESID 179 (L): H 8.503 8.503 8.404 0.099 RESID 180 (M): N 113.171 113.171 114.646 -1.475 RESID 180 (M): HA 4.186 4.186 4.187 -0.001 RESID 180 (M): C 176.498 176.498 176.986 -0.488 RESID 180 (M): CA 55.905 55.905 58.758 -2.853 RESID 180 (M): CB 31.013 31.013 32.622 -1.609 RESID 180 (M): H 7.139 7.139 7.462 -0.323 RESID 181 (K): N 117.952 117.952 115.606 2.346 RESID 181 (K): HA 4.273 4.273 4.336 -0.063 RESID 181 (K): C 176.542 176.542 177.535 -0.993 RESID 181 (K): CA 58.723 58.723 57.642 1.081 RESID 181 (K): CB 34.927 34.927 32.542 2.385 RESID 181 (K): H 7.665 7.665 7.414 0.251 RESID 182 (D): N 116.827 116.827 118.635 -1.808 RESID 182 (D): HA 4.920 4.920 4.761 0.159 RESID 182 (D): C 177.485 177.485 175.331 2.154 RESID 182 (D): CA 54.887 54.887 53.967 0.920 RESID 182 (D): CB 44.790 44.790 42.940 1.850 RESID 182 (D): H 9.191 9.191 8.163 1.028 RESID 183 (G): N 110.358 110.358 106.945 3.413 RESID 183 (G): C 173.410 173.410 174.389 -0.979 RESID 183 (G): CA 44.641 44.641 44.311 0.330 RESID 183 (G): H 7.745 7.745 7.303 0.442 RESID 184 (L): N 118.796 118.796 119.920 -1.124 RESID 184 (L): HA 3.700 3.700 4.054 -0.354 RESID 184 (L): C 177.506 177.506 177.621 -0.115 RESID 184 (L): CA 58.410 58.410 57.364 1.046 RESID 184 (L): CB 42.206 42.206 41.396 0.810 RESID 184 (L): H 8.381 8.381 8.386 -0.005 RESID 185 (T): N 115.421 115.421 109.717 5.704 RESID 185 (T): HA 3.819 3.819 3.973 -0.154 RESID 185 (T): C 176.520 176.520 176.178 0.342 RESID 185 (T): CA 67.021 67.021 64.882 2.139 RESID 185 (T): CB 68.351 68.351 67.893 0.458 RESID 185 (T): H 8.336 8.336 8.281 0.055 RESID 186 (K): N 120.202 120.202 122.847 -2.645 RESID 186 (K): HA 3.958 3.958 3.994 -0.036 RESID 186 (K): C 179.329 179.329 177.395 1.934 RESID 186 (K): CA 59.547 59.547 58.400 1.147 RESID 186 (K): CB 32.343 32.343 31.782 0.561 RESID 186 (K): H 8.237 8.237 7.652 0.585 RESID 187 (A): N 121.889 121.889 119.452 2.437 RESID 187 (A): HA 3.913 3.913 3.975 -0.062 RESID 187 (A): C 178.772 178.772 179.541 -0.769 RESID 187 (A): CA 55.905 55.905 55.073 0.832 RESID 187 (A): CB 19.584 19.584 18.448 1.136 RESID 187 (A): H 7.566 7.566 7.409 0.157 RESID 188 (Q): N 117.952 117.952 119.135 -1.183 RESID 188 (Q): HA 3.809 3.809 3.875 -0.066 RESID 188 (Q): C 176.863 176.863 177.782 -0.919 RESID 188 (Q): CA 59.036 59.036 58.463 0.573 RESID 188 (Q): CB 29.056 29.056 28.163 0.893 RESID 188 (Q): H 9.125 9.125 8.017 1.108 RESID 189 (N): N 117.100 117.100 115.280 1.820 RESID 189 (N): HA 4.426 4.426 4.286 0.140 RESID 189 (N): C 177.463 177.463 176.643 0.820 RESID 189 (N): CA 55.670 55.670 55.699 -0.029 RESID 189 (N): CB 37.979 37.979 38.599 -0.620 RESID 189 (N): H 8.275 8.275 7.860 0.415 RESID 190 (R): N 117.389 117.389 119.298 -1.909 RESID 190 (R): HA 4.495 4.495 4.280 0.215 RESID 190 (R): C 178.428 178.428 178.638 -0.210 RESID 190 (R): CA 59.036 59.036 56.478 2.558 RESID 190 (R): CB 29.760 29.760 29.916 -0.156 RESID 190 (R): H 7.230 7.230 7.528 -0.298 RESID 191 (L): N 122.155 122.155 122.856 -0.701 RESID 191 (L): HA 4.140 4.140 4.085 0.055 RESID 191 (L): C 179.373 179.373 178.388 0.985 RESID 191 (L): CA 58.645 58.645 58.413 0.232 RESID 191 (L): CB 41.502 41.502 41.464 0.038 RESID 191 (L): H 8.624 8.624 8.674 -0.050 RESID 192 (H): N 113.452 113.452 112.114 1.338 RESID 192 (H): HA 5.091 5.091 5.168 -0.077 RESID 192 (H): C 177.163 177.163 175.941 1.222 RESID 192 (H): CA 57.001 57.001 55.810 1.191 RESID 192 (H): CB 28.351 28.351 28.822 -0.471 RESID 192 (H): H 9.017 9.017 7.761 1.256 RESID 193 (T): N 110.077 110.077 114.311 -4.234 RESID 193 (T): HA 4.499 4.499 4.523 -0.024 RESID 193 (T): C 174.053 174.053 173.821 0.232 RESID 193 (T): CA 62.011 62.011 62.909 -0.898 RESID 193 (T): CB 69.995 69.995 70.544 -0.549 RESID 193 (T): H 7.632 7.632 7.777 -0.145 RESID 194 (F): N 124.702 124.702 125.956 -1.254 RESID 194 (F): HA 4.449 4.449 4.578 -0.129 RESID 194 (F): C 175.640 175.640 173.240 2.400 RESID 194 (F): CA 59.271 59.271 57.261 2.010 RESID 194 (F): CB 39.858 39.858 40.108 -0.250 RESID 194 (F): H 7.722 7.722 7.864 -0.142 RESID 195 (K): N 128.639 128.639 126.307 2.332 RESID 195 (K): HA 4.195 4.195 4.336 -0.141 RESID 195 (K): C 174.032 174.032 174.314 -0.282 RESID 195 (K): CA 56.453 56.453 53.862 2.591 RESID 195 (K): CB 34.927 34.927 35.154 -0.227 RESID 195 (K): H 7.615 7.615 7.659 -0.044 RESID 196 (A): N 129.483 129.483 125.922 3.561 RESID 196 (A): HA 4.279 4.279 4.285 -0.006 RESID 196 (A): C 175.619 175.619 177.145 -1.526 RESID 196 (A): CA 52.148 52.148 52.009 0.139 RESID 196 (A): CB 20.602 20.602 17.511 3.091 RESID 196 (A): H 8.324 8.324 8.461 -0.137 N HA C CA CB H RESID 3 (S): -1.780 -0.189 -0.910 -1.184 0.068 -0.413 RESID 4 (Q): 2.778 -0.353 0.570 0.543 -0.284 0.223 RESID 5 (P): ----- -0.070 -0.077 2.082 0.414 ----- RESID 6 (I): -5.828 0.349 -1.089 -2.880 1.153 -0.603 RESID 7 (K): -4.720 0.282 -0.201 -0.996 2.929 1.470 RESID 8 (L): 10.168 -0.360 -3.280 0.388 0.083 0.082 RESID 9 (L): 10.044 0.012 -1.767 0.363 0.597 -0.134 RESID 10 (V): 10.995 -0.014 -0.713 0.288 0.584 0.212 RESID 11 (G): 5.990 ----- -2.206 1.457 ----- 0.489 RESID 12 (L): -5.171 -0.511 0.817 1.589 -2.465 -1.309 RESID 13 (A): -3.973 -0.368 2.556 1.997 3.704 0.312 RESID 14 (N): -2.525 -0.104 -1.198 -0.269 1.255 0.852 RESID 17 (P): ----- 0.221 0.577 -0.074 -0.115 ----- RESID 18 (E): 2.876 -0.135 -0.994 0.092 -0.722 0.996 RESID 19 (Y): -2.747 -1.439 1.318 2.659 2.030 -0.258 RESID 20 (A): 2.577 0.125 0.336 2.123 0.241 -0.399 RESID 21 (K): -0.586 0.569 -0.305 -3.057 -0.298 1.267 RESID 22 (T): -5.241 0.155 0.558 -2.854 2.515 0.587 RESID 23 (R): -4.461 0.536 0.712 3.297 1.791 0.097 RESID 24 (H): -0.514 -0.872 -1.593 -2.360 0.836 0.118 RESID 25 (N): -3.147 -0.005 -0.133 -0.262 -0.415 0.019 RESID 26 (A): -3.155 0.625 -0.825 -0.740 0.124 -0.433 RESID 27 (G): -4.722 ----- 0.914 0.394 ----- 0.870 RESID 28 (A): -1.057 -0.289 0.391 1.567 -0.126 -0.564 RESID 29 (W): -2.788 0.363 1.662 -3.318 -1.114 -0.751 RESID 30 (V): 0.986 -0.256 -1.136 0.095 1.079 -0.500 RESID 31 (V): -2.519 -0.454 -1.026 1.079 0.832 -0.405 RESID 32 (E): -2.272 -0.139 0.944 0.296 0.689 0.337 RESID 33 (E): -0.482 0.475 -1.141 -0.394 -0.163 0.225 RESID 34 (L): 1.245 0.049 -0.529 0.496 0.921 0.534 RESID 35 (A): -3.212 -0.212 -1.023 0.642 -1.074 0.627 RESID 36 (R): 0.186 -0.049 2.801 0.959 0.016 0.156 RESID 37 (I): 0.857 -0.126 -0.280 0.480 0.473 0.081 RESID 38 (H): 0.066 -0.118 -1.599 0.416 0.039 -0.256 RESID 39 (N): -0.591 -0.065 0.588 0.594 0.606 0.095 RESID 40 (V): 1.295 -0.301 0.194 1.722 -0.431 0.713 RESID 41 (T): 2.107 -0.168 -0.127 0.476 0.905 0.101 RESID 42 (L): 0.310 -0.097 -0.890 -0.255 1.321 0.122 RESID 43 (K): -2.789 0.071 0.188 -0.807 2.110 0.139 RESID 44 (N): 0.346 -0.229 -0.424 1.189 -0.283 0.134 RESID 45 (E): 5.273 -0.383 -1.446 0.411 0.639 -0.211 RESID 46 (P): ----- -0.121 -1.336 0.709 0.170 ----- RESID 47 (K): -0.282 -0.258 -2.613 -0.004 -1.020 -0.009 RESID 48 (F): -0.874 0.105 -2.661 -2.151 0.456 0.265 RESID 49 (F): -6.477 -0.261 0.665 -1.027 -0.316 -0.888 RESID 50 (G): 32.877 ----- -1.393 2.166 ----- -0.907 RESID 51 (L): -1.541 -0.469 0.576 -1.149 1.058 0.153 RESID 52 (T): -7.177 0.115 0.203 -1.092 1.159 0.062 RESID 53 (G): -6.470 ----- 0.279 0.212 ----- -1.227 RESID 54 (R): -3.177 -0.411 -2.360 1.129 1.707 0.056 RESID 55 (L): 1.333 -0.075 -0.481 0.989 0.473 -0.118 RESID 56 (L): -4.247 0.323 -0.068 -0.546 1.300 -0.401 RESID 57 (I): 3.422 -0.524 -0.110 0.536 0.734 -0.138 RESID 58 (N): 1.385 0.010 0.000 -1.016 -0.117 0.368 RESID 59 (S): -6.013 -0.714 -0.406 2.357 -3.147 0.442 RESID 60 (Q): -1.292 -0.134 0.291 -0.186 -1.491 -0.057 RESID 61 (E): -2.368 0.352 -0.430 -0.101 2.619 -0.050 RESID 62 (L): 2.223 0.010 -0.071 -0.260 1.218 0.441 RESID 63 (R): -0.683 -0.215 0.674 0.769 -1.046 -0.894 RESID 64 (V): -11.356 0.312 0.898 -1.092 -1.351 -0.886 RESID 65 (L): -7.422 -0.129 -0.010 -0.329 1.361 -0.083 RESID 66 (I): 1.264 -0.009 0.455 1.581 -0.012 0.173 RESID 67 (P): ----- -0.347 0.593 0.520 0.824 ----- RESID 68 (T): -0.141 0.126 -1.844 -4.581 -1.904 0.595 RESID 69 (T): -9.383 -0.589 2.757 0.540 1.925 -0.970 RESID 70 (F): -13.845 -0.508 3.656 4.096 -0.060 -0.812 RESID 71 (M): 2.616 -0.257 2.553 1.278 -0.810 0.964 RESID 72 (N): -0.705 -0.499 -3.336 0.012 -1.782 0.819 RESID 73 (L): 0.029 0.716 0.093 -1.204 2.211 -0.722 RESID 74 (S): -3.213 -0.235 -1.251 1.037 3.488 -0.670 RESID 75 (G): -1.200 ----- -0.809 1.362 ----- 1.234 RESID 76 (K): -1.389 -0.055 0.529 -0.376 0.545 0.021 RESID 77 (A): -2.541 0.066 -2.387 -0.305 2.152 -1.015 RESID 78 (I): -3.011 -0.555 -0.702 0.821 1.561 -1.221 RESID 79 (A): -5.400 0.017 0.048 -0.244 0.329 0.302 RESID 80 (A): -2.575 0.121 1.063 0.475 0.181 -0.625 RESID 81 (L): -0.242 -0.371 0.089 1.599 1.016 0.069 RESID 82 (A): 1.265 -0.094 0.804 1.335 -0.900 0.341 RESID 83 (N): -5.030 -0.078 0.215 0.102 -0.356 0.754 RESID 84 (F): 2.785 -0.416 0.299 2.187 1.847 -0.449 RESID 85 (Y): -4.460 0.353 -0.665 0.643 1.131 0.520 RESID 86 (Q): 1.802 -0.029 -0.411 0.834 0.153 0.383 RESID 87 (I): 2.423 -0.312 -0.201 2.248 0.440 1.280 RESID 88 (K): 4.218 -0.408 ----- -0.807 -0.077 0.534 RESID 89 (P): ----- -0.287 -1.938 0.822 -0.163 ----- RESID 90 (E): -6.544 -0.212 -1.226 0.194 -0.637 0.593 RESID 91 (E): -0.702 0.547 0.345 -0.811 0.544 0.450 RESID 92 (I): 1.541 -0.229 -0.900 1.494 2.882 0.371 RESID 93 (M): -1.049 -0.655 -1.250 -0.878 -0.333 0.515 RESID 94 (V): 7.543 -0.701 1.426 1.813 -2.657 0.886 RESID 95 (A): 2.343 -0.149 0.064 0.272 -1.940 0.705 RESID 96 (H): 0.629 0.239 -1.914 -1.123 0.221 0.368 RESID 97 (D): -3.415 0.153 2.863 -0.925 -0.694 1.937 RESID 98 (E): 4.804 0.615 -0.871 -1.588 0.400 0.407 RESID 99 (L): 7.057 0.156 0.572 1.062 2.513 -0.135 RESID 100 (D): -4.795 -0.032 -0.199 -0.067 -0.467 0.711 RESID 101 (L): -0.734 -0.085 -1.882 -0.117 0.523 0.112 RESID 103 (P): ----- -0.085 1.359 -0.126 0.169 ----- RESID 104 (G): 2.235 ----- -0.878 0.996 ----- 1.460 RESID 105 (V): -1.149 -0.269 0.435 0.690 1.155 0.282 RESID 106 (A): 4.906 -0.333 -0.991 1.820 1.130 1.278 RESID 107 (K): -3.661 -0.309 1.387 -1.253 2.942 0.088 RESID 108 (F): 2.029 0.587 2.845 1.210 1.153 2.855 RESID 109 (K): 1.016 0.421 -1.411 1.448 3.651 0.869 RESID 110 (Q): 0.918 0.027 -0.749 0.856 -1.379 0.517 RESID 111 (G): -1.266 ----- -0.821 0.020 ----- -0.608 RESID 112 (G): -6.894 ----- 1.127 -1.480 ----- -0.404 RESID 113 (G): -4.896 ----- 0.984 -0.690 ----- -0.300 RESID 114 (H): -3.854 -0.089 ----- -0.004 1.241 -0.487 RESID 115 (G): 0.097 ----- 0.645 2.624 ----- -0.607 RESID 116 (G): 4.755 ----- 0.534 -1.152 ----- 3.431 RESID 117 (H): 7.404 -0.197 2.953 2.439 -0.294 0.349 RESID 118 (N): ----- 0.021 1.864 0.514 0.085 ----- RESID 119 (G): 4.090 ----- 1.294 0.243 ----- 1.056 RESID 120 (L): 3.207 -0.012 -0.115 0.943 0.945 0.655 RESID 121 (K): -0.424 -0.219 0.538 2.110 1.704 0.736 RESID 122 (D): -0.886 0.181 -0.019 0.499 2.854 -1.435 RESID 123 (T): 0.128 -0.229 -2.056 2.555 -0.650 0.207 RESID 124 (I): -2.637 0.885 0.916 0.381 2.073 0.704 RESID 125 (S): -4.788 -0.017 2.395 0.371 0.455 -0.709 RESID 126 (K): -1.522 0.133 -0.429 -0.656 -0.747 0.451 RESID 127 (L): 3.760 0.203 -0.436 -0.800 -2.392 0.202 RESID 128 (G): 0.927 ----- 4.277 1.407 ----- 0.380 RESID 129 (N): -2.740 -0.124 -1.186 -0.858 -2.495 0.190 RESID 131 (K): ----- 0.060 3.651 0.631 0.151 ----- RESID 132 (E): -1.518 -0.553 0.020 1.932 -2.626 0.870 RESID 133 (F): -2.563 -0.037 4.252 0.195 -0.537 -0.788 RESID 134 (Y): -0.418 -0.363 0.832 2.629 0.813 0.901 RESID 135 (R): -3.243 0.523 0.227 0.049 -2.309 0.832 RESID 136 (L): 4.689 -0.641 -2.803 1.002 -1.506 -0.021 RESID 137 (R): 3.918 -1.794 -1.161 0.899 -1.013 -0.025 RESID 138 (L): 1.864 -0.284 -0.819 0.379 -1.220 -0.228 RESID 139 (G): 0.904 ----- -0.360 3.207 ----- -0.711 RESID 140 (I): -8.348 0.258 4.349 0.987 3.223 -0.105 RESID 141 (G): 7.162 ----- -5.570 1.333 ----- 1.613 RESID 142 (H): -8.252 -0.381 3.231 1.319 4.814 0.212 RESID 143 (P): ----- 0.530 0.338 -0.837 1.069 ----- RESID 144 (G): -4.012 ----- 0.429 0.547 ----- -0.132 RESID 145 (H): -3.580 -0.105 -0.427 1.028 3.256 -1.484 RESID 146 (K): ----- 0.163 0.646 0.564 -0.044 ----- RESID 147 (D): 2.447 0.073 0.299 -0.333 -0.698 1.890 RESID 148 (K): -1.803 -0.105 -0.114 1.706 2.333 -0.180 RESID 149 (V): -1.323 -0.279 0.323 2.834 0.074 -0.126 RESID 150 (A): 2.190 0.126 0.673 1.727 -0.185 0.534 RESID 151 (G): -4.881 ----- 0.738 -1.249 ----- 0.541 RESID 152 (Y): 4.984 -0.211 2.479 2.907 3.137 0.877 RESID 153 (V): -6.942 0.407 -0.756 -0.568 -0.948 1.769 RESID 154 (L): 5.139 0.227 -0.833 0.523 -0.795 -0.732 RESID 155 (G): -0.362 ----- -2.119 -0.147 ----- -0.060 RESID 156 (K): -2.434 0.254 -0.155 -0.575 1.785 -0.285 RESID 157 (A): 0.727 -0.034 0.010 0.612 -0.634 1.830 RESID 158 (P): ----- 0.076 -0.630 -0.179 0.119 ----- RESID 159 (A): -0.490 0.003 0.420 1.220 0.546 0.035 RESID 160 (K): 0.825 0.107 1.134 0.201 -0.301 0.502 RESID 161 (E): -0.645 -0.097 -0.726 1.175 1.311 -0.610 RESID 162 (Q): 1.381 -0.373 -1.072 0.351 0.003 0.584 RESID 163 (E): -1.914 -0.064 1.756 0.942 1.360 -0.531 RESID 164 (C): 1.780 -0.170 0.157 2.237 -0.058 -0.378 RESID 165 (L): -2.491 0.221 1.191 0.403 0.551 0.566 RESID 166 (D): -0.116 -0.214 0.466 -1.056 -1.046 0.858 RESID 167 (A): -0.037 0.050 1.025 -0.326 0.211 -0.003 RESID 168 (A): 0.620 -0.236 0.782 0.505 -0.776 0.422 RESID 169 (V): 5.342 -0.226 -0.545 -0.251 -0.263 0.624 RESID 170 (D): 0.434 -0.140 0.187 0.145 -0.298 -0.179 RESID 171 (E): -0.085 0.092 0.210 -0.689 -1.294 -0.119 RESID 172 (S): 3.256 -0.450 -1.163 2.194 -0.351 0.012 RESID 173 (V): 3.563 -0.505 1.836 2.740 0.129 0.194 RESID 174 (R): -1.203 -0.046 2.659 0.538 0.321 -0.162 RESID 175 (C): -0.587 0.080 0.291 4.049 0.409 0.430 RESID 176 (L): 4.193 0.108 -0.727 0.253 0.597 1.249 RESID 177 (E): -0.916 -0.287 0.345 1.508 -0.564 -0.029 RESID 178 (I): -1.027 -0.188 -0.051 2.364 1.459 0.119 RESID 179 (L): 1.704 -0.500 -1.297 0.530 -0.191 0.099 RESID 180 (M): -1.475 -0.001 -0.488 -2.853 -1.609 -0.323 RESID 181 (K): 2.346 -0.063 -0.993 1.081 2.385 0.251 RESID 182 (D): -1.808 0.159 2.154 0.920 1.850 1.028 RESID 183 (G): 3.413 ----- -0.979 0.330 ----- 0.442 RESID 184 (L): -1.124 -0.354 -0.115 1.046 0.810 -0.005 RESID 185 (T): 5.704 -0.154 0.342 2.139 0.458 0.055 RESID 186 (K): -2.645 -0.036 1.934 1.147 0.561 0.585 RESID 187 (A): 2.437 -0.062 -0.769 0.832 1.136 0.157 RESID 188 (Q): -1.183 -0.066 -0.919 0.573 0.893 1.108 RESID 189 (N): 1.820 0.140 0.820 -0.029 -0.620 0.415 RESID 190 (R): -1.909 0.215 -0.210 2.558 -0.156 -0.298 RESID 191 (L): -0.701 0.055 0.985 0.232 0.038 -0.050 RESID 192 (H): 1.338 -0.077 1.222 1.191 -0.471 1.256 RESID 193 (T): -4.234 -0.024 0.232 -0.898 -0.549 -0.145 RESID 194 (F): -1.254 -0.129 2.400 2.010 -0.250 -0.142 RESID 195 (K): 2.332 -0.141 -0.282 2.591 -0.227 -0.044 RESID 196 (A): 3.561 -0.006 -1.526 0.139 3.091 -0.137 DATA CS_STAT_INFO N RMS: 4.564 ppm Count: 180 Average Difference: 0.265 +/- 4.569 ppm DATA CS_STAT_INFO HA RMS: 0.386 ppm Count: 210 Average Difference: 0.089 +/- 0.377 ppm DATA CS_STAT_INFO C RMS: 1.449 ppm Count: 189 Average Difference: -0.054 +/- 1.452 ppm DATA CS_STAT_INFO CA RMS: 1.414 ppm Count: 191 Average Difference: -0.478 +/- 1.334 ppm DATA CS_STAT_INFO CB RMS: 1.425 ppm Count: 172 Average Difference: -0.389 +/- 1.374 ppm DATA CS_STAT_INFO HN RMS: 0.742 ppm Count: 180 Average Difference: -0.195 +/- 0.718 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 2 (V): N 122.420 122.420 117.426 4.994 RESID 2 (V): HA 4.167 4.167 4.502 -0.335 RESID 2 (V): C 175.919 175.919 175.284 0.635 RESID 2 (V): CA 62.167 62.167 61.941 0.227 RESID 2 (V): CB 33.109 33.109 31.390 1.719 RESID 2 (V): H 8.260 8.260 7.813 0.447 RESID 3 (S): N 119.915 119.915 122.816 -2.901 RESID 3 (S): HA 4.134 4.134 4.371 -0.237 RESID 3 (S): C 173.731 173.731 174.788 -1.057 RESID 3 (S): CA 58.253 58.253 59.122 -0.869 RESID 3 (S): CB 63.811 63.811 63.710 0.101 RESID 3 (S): H 8.381 8.381 8.944 -0.563 RESID 4 (Q): N 123.810 123.810 121.368 2.442 RESID 4 (Q): HA 4.469 4.469 4.742 -0.273 RESID 4 (Q): C 174.067 174.067 173.416 0.651 RESID 4 (Q): CA 53.478 53.478 53.626 -0.148 RESID 4 (Q): CB 29.394 29.394 29.758 -0.364 RESID 4 (Q): H 8.412 8.412 8.097 0.315 RESID 5 (P): HA 4.346 4.346 4.501 -0.155 RESID 5 (P): C 176.242 176.242 175.963 0.279 RESID 5 (P): CA 64.328 64.328 61.978 2.350 RESID 5 (P): CB 32.547 32.547 32.437 0.110 RESID 6 (I): N 114.232 114.232 120.582 -6.350 RESID 6 (I): HA 4.171 4.171 4.210 -0.039 RESID 6 (I): C 175.577 175.577 177.040 -1.463 RESID 6 (I): CA 59.036 59.036 62.143 -3.107 RESID 6 (I): CB 38.684 38.684 37.253 1.431 RESID 6 (I): H 7.745 7.745 8.343 -0.598 RESID 7 (K): N 121.791 121.791 124.938 -3.147 RESID 7 (K): HA 4.488 4.488 4.547 -0.059 RESID 7 (K): C 175.898 175.898 175.828 0.070 RESID 7 (K): CA 56.766 56.766 56.787 -0.021 RESID 7 (K): CB 37.281 37.281 34.160 3.121 RESID 7 (K): H 9.462 9.462 9.355 0.107 RESID 8 (L): N 122.642 122.642 114.219 8.423 RESID 8 (L): HA 5.187 5.187 5.455 -0.268 RESID 8 (L): C 171.543 171.543 174.314 -2.771 RESID 8 (L): CA 53.219 53.219 53.407 -0.188 RESID 8 (L): CB 45.875 45.875 46.180 -0.305 RESID 8 (L): H 7.532 7.532 7.280 0.252 RESID 9 (L): N 128.904 128.904 117.987 10.917 RESID 9 (L): HA 5.551 5.551 5.670 -0.119 RESID 9 (L): C 173.410 173.410 174.892 -1.482 RESID 9 (L): CA 53.063 53.063 52.708 0.355 RESID 9 (L): CB 45.563 45.563 45.549 0.014 RESID 9 (L): H 8.900 8.900 9.064 -0.164 RESID 10 (V): N 126.431 126.431 117.529 8.902 RESID 10 (V): HA 5.344 5.344 5.311 0.033 RESID 10 (V): C 174.353 174.353 175.453 -1.100 RESID 10 (V): CA 58.880 58.880 59.352 -0.472 RESID 10 (V): CB 35.250 35.250 33.628 1.622 RESID 10 (V): H 9.246 9.246 9.093 0.153 RESID 11 (G): N 115.421 115.421 112.892 2.529 RESID 11 (G): C 170.943 170.943 173.042 -2.099 RESID 11 (G): CA 45.172 45.172 43.584 1.588 RESID 11 (G): H 8.738 8.738 8.552 0.186 RESID 12 (L): N 119.415 119.415 125.010 -5.595 RESID 12 (L): HA 4.216 4.216 4.663 -0.447 RESID 12 (L): C 176.498 176.498 175.825 0.673 RESID 12 (L): CA 55.749 55.749 54.246 1.503 RESID 12 (L): CB 40.328 40.328 42.865 -2.537 RESID 12 (L): H 7.423 7.423 8.202 -0.779 RESID 13 (A): N 121.608 121.608 124.965 -3.357 RESID 13 (A): HA 4.368 4.368 4.535 -0.167 RESID 13 (A): C 177.463 177.463 175.008 2.455 RESID 13 (A): CA 52.774 52.774 50.846 1.928 RESID 13 (A): CB 25.641 25.641 21.924 3.716 RESID 13 (A): H 8.627 8.627 8.423 0.204 RESID 14 (N): N 116.827 116.827 117.701 -0.874 RESID 14 (N): HA 4.404 4.404 5.094 -0.690 RESID 14 (N): C 173.431 173.431 173.939 -0.508 RESID 14 (N): CA 51.052 51.052 50.737 0.314 RESID 14 (N): CB 40.484 40.484 38.365 2.119 RESID 14 (N): H 8.896 8.896 8.261 0.635 RESID 17 (P): HA 4.357 4.357 4.213 0.144 RESID 17 (P): C 179.073 179.073 177.912 1.161 RESID 17 (P): CA 65.172 65.172 64.569 0.603 RESID 17 (P): CB 31.874 31.874 32.095 -0.221 RESID 18 (E): N 118.514 118.514 115.527 2.987 RESID 18 (E): HA 4.054 4.054 4.073 -0.019 RESID 18 (E): C 177.807 177.807 177.138 0.669 RESID 18 (E): CA 58.801 58.801 58.431 0.370 RESID 18 (E): CB 28.429 28.429 29.058 -0.629 RESID 18 (E): H 9.729 9.729 8.340 1.389 RESID 19 (Y): N 115.421 115.421 115.403 0.018 RESID 19 (Y): HA 3.427 3.427 4.658 -1.231 RESID 19 (Y): C 177.549 177.549 177.243 0.306 RESID 19 (Y): CA 58.332 58.332 56.394 1.938 RESID 19 (Y): CB 39.701 39.701 38.479 1.222 RESID 19 (Y): H 7.268 7.268 7.340 -0.072 RESID 20 (A): N 123.858 123.858 122.266 1.592 RESID 20 (A): HA 4.429 4.429 4.370 0.059 RESID 20 (A): C 178.365 178.365 177.808 0.557 RESID 20 (A): CA 55.983 55.983 53.227 2.756 RESID 20 (A): CB 19.741 19.741 18.485 1.256 RESID 20 (A): H 7.245 7.245 7.634 -0.389 RESID 21 (K): N 114.577 114.577 117.035 -2.458 RESID 21 (K): HA 4.783 4.783 4.306 0.477 RESID 21 (K): C 176.541 176.541 176.549 -0.008 RESID 21 (K): CA 54.414 54.414 56.667 -2.253 RESID 21 (K): CB 32.109 32.109 32.041 0.068 RESID 21 (K): H 8.894 8.894 7.699 1.195 RESID 22 (T): N 111.202 111.202 114.182 -2.980 RESID 22 (T): HA 4.495 4.495 4.473 0.022 RESID 22 (T): C 175.277 175.277 174.498 0.779 RESID 22 (T): CA 61.306 61.306 59.583 1.723 RESID 22 (T): CB 72.109 72.109 71.527 0.582 RESID 22 (T): H 7.927 7.927 7.303 0.624 RESID 23 (R): N 119.639 119.639 120.684 -1.045 RESID 23 (R): HA 4.508 4.508 4.117 0.391 RESID 23 (R): C 177.142 177.142 177.737 -0.595 RESID 23 (R): CA 60.993 60.993 58.027 2.966 RESID 23 (R): CB 31.874 31.874 30.409 1.465 RESID 23 (R): H 8.245 8.245 8.531 -0.286 RESID 24 (H): N 115.140 115.140 117.226 -2.086 RESID 24 (H): HA 3.928 3.928 4.508 -0.580 RESID 24 (H): C 173.109 173.109 174.062 -0.953 RESID 24 (H): CA 53.870 53.870 55.510 -1.639 RESID 24 (H): CB 29.003 29.003 28.436 0.567 RESID 24 (H): H 8.245 8.245 8.418 -0.173 RESID 25 (N): N 115.140 115.140 117.663 -2.523 RESID 25 (N): HA 4.761 4.761 4.714 0.047 RESID 25 (N): C 175.234 175.234 175.589 -0.355 RESID 25 (N): CA 52.148 52.148 52.861 -0.713 RESID 25 (N): CB 38.214 38.214 37.951 0.263 RESID 25 (N): H 7.661 7.661 7.501 0.160 RESID 26 (A): N 120.764 120.764 124.373 -3.609 RESID 26 (A): HA 4.757 4.757 3.983 0.774 RESID 26 (A): C 178.428 178.428 179.069 -0.641 RESID 26 (A): CA 54.496 54.496 55.549 -1.053 RESID 26 (A): CB 18.410 18.410 18.199 0.211 RESID 26 (A): H 7.148 7.148 7.773 -0.625 RESID 27 (G): N 100.254 100.254 104.815 -4.561 RESID 27 (G): C 176.520 176.520 175.773 0.747 RESID 27 (G): CA 46.981 46.981 46.523 0.459 RESID 27 (G): H 8.957 8.957 7.969 0.988 RESID 28 (A): N 123.296 123.296 124.251 -0.955 RESID 28 (A): HA 4.190 4.190 4.275 -0.085 RESID 28 (A): C 179.373 179.373 178.418 0.955 RESID 28 (A): CA 55.592 55.592 53.925 1.667 RESID 28 (A): CB 18.332 18.332 18.739 -0.407 RESID 28 (A): H 7.090 7.090 7.516 -0.426 RESID 29 (W): N 117.952 117.952 120.563 -2.611 RESID 29 (W): HA 4.717 4.717 4.341 0.376 RESID 29 (W): C 179.973 179.973 178.078 1.895 RESID 29 (W): CA 57.862 57.862 60.499 -2.637 RESID 29 (W): CB 29.056 29.056 30.458 -1.402 RESID 29 (W): H 7.649 7.649 8.553 -0.904 RESID 30 (V): N 116.082 116.082 115.072 1.010 RESID 30 (V): HA 3.556 3.556 3.860 -0.304 RESID 30 (V): C 176.542 176.542 177.489 -0.947 RESID 30 (V): CA 66.160 66.160 65.391 0.769 RESID 30 (V): CB 32.030 32.030 30.902 1.128 RESID 30 (V): H 7.263 7.263 7.671 -0.408 RESID 31 (V): N 118.514 118.514 121.699 -3.185 RESID 31 (V): HA 3.260 3.260 3.666 -0.406 RESID 31 (V): C 177.142 177.142 177.966 -0.824 RESID 31 (V): CA 67.647 67.647 66.886 0.761 RESID 31 (V): CB 31.639 31.639 30.970 0.669 RESID 31 (V): H 6.912 6.912 7.140 -0.228 RESID 32 (E): N 117.882 117.882 119.877 -1.995 RESID 32 (E): HA 3.791 3.791 3.914 -0.123 RESID 32 (E): C 179.715 179.715 178.680 1.035 RESID 32 (E): CA 60.054 60.054 59.698 0.356 RESID 32 (E): CB 30.073 30.073 29.407 0.666 RESID 32 (E): H 9.069 9.069 7.627 1.442 RESID 33 (E): N 120.202 120.202 120.194 0.008 RESID 33 (E): HA 4.504 4.504 3.951 0.553 RESID 33 (E): C 177.807 177.807 178.803 -0.996 RESID 33 (E): CA 58.488 58.488 58.651 -0.163 RESID 33 (E): CB 28.977 28.977 29.239 -0.262 RESID 33 (E): H 7.967 7.967 7.481 0.486 RESID 34 (L): N 121.046 121.046 120.028 1.018 RESID 34 (L): HA 4.023 4.023 3.966 0.057 RESID 34 (L): C 178.429 178.429 178.437 -0.008 RESID 34 (L): CA 58.422 58.422 57.632 0.790 RESID 34 (L): CB 42.441 42.441 41.788 0.653 RESID 34 (L): H 8.297 8.297 7.983 0.314 RESID 35 (A): N 118.233 118.233 120.353 -2.120 RESID 35 (A): HA 3.867 3.867 3.910 -0.043 RESID 35 (A): C 178.729 178.729 179.248 -0.519 RESID 35 (A): CA 55.670 55.670 55.010 0.660 RESID 35 (A): CB 17.157 17.157 18.165 -1.008 RESID 35 (A): H 8.450 8.450 8.018 0.432 RESID 36 (R): N 118.796 118.796 117.243 1.553 RESID 36 (R): HA 4.040 4.040 4.097 -0.057 RESID 36 (R): C 181.217 181.217 177.640 3.577 RESID 36 (R): CA 59.819 59.819 58.660 1.159 RESID 36 (R): CB 30.543 30.543 30.268 0.275 RESID 36 (R): H 8.063 8.063 7.673 0.390 RESID 37 (I): N 119.077 119.077 118.737 0.340 RESID 37 (I): HA 3.751 3.751 3.925 -0.174 RESID 37 (I): C 177.443 177.443 177.870 -0.427 RESID 37 (I): CA 64.359 64.359 63.738 0.621 RESID 37 (I): CB 38.214 38.214 37.888 0.326 RESID 37 (I): H 8.420 8.420 7.462 0.958 RESID 38 (H): N 116.546 116.546 115.854 0.692 RESID 38 (H): HA 4.399 4.399 4.647 -0.248 RESID 38 (H): C 173.452 173.452 174.348 -0.896 RESID 38 (H): CA 57.236 57.236 55.745 1.490 RESID 38 (H): CB 30.699 30.699 31.118 -0.419 RESID 38 (H): H 7.635 7.635 7.697 -0.062 RESID 39 (N): N 117.108 117.108 117.472 -0.364 RESID 39 (N): HA 4.352 4.352 4.400 -0.048 RESID 39 (N): C 174.310 174.310 173.787 0.523 RESID 39 (N): CA 54.653 54.653 53.995 0.659 RESID 39 (N): CB 37.353 37.353 37.050 0.303 RESID 39 (N): H 7.942 7.942 8.001 -0.059 RESID 40 (V): N 119.921 119.921 119.116 0.805 RESID 40 (V): HA 4.216 4.216 4.353 -0.137 RESID 40 (V): C 175.361 175.361 175.969 -0.608 RESID 40 (V): CA 61.776 61.776 60.858 0.919 RESID 40 (V): CB 34.222 34.222 33.901 0.321 RESID 40 (V): H 8.578 8.578 7.671 0.907 RESID 41 (T): N 123.878 123.878 122.633 1.245 RESID 41 (T): HA 4.231 4.231 4.298 -0.067 RESID 41 (T): C 174.033 174.033 173.714 0.319 RESID 41 (T): CA 61.776 61.776 62.343 -0.567 RESID 41 (T): CB 69.525 69.525 68.605 0.921 RESID 41 (T): H 8.617 8.617 8.472 0.145 RESID 42 (L): N 128.639 128.639 129.596 -0.957 RESID 42 (L): HA 4.337 4.337 4.322 0.015 RESID 42 (L): C 175.919 175.919 176.140 -0.221 RESID 42 (L): CA 54.809 54.809 54.436 0.373 RESID 42 (L): CB 41.893 41.893 41.058 0.835 RESID 42 (L): H 8.783 8.783 8.574 0.209 RESID 43 (K): N 122.452 122.452 126.801 -4.349 RESID 43 (K): HA 4.589 4.589 4.790 -0.201 RESID 43 (K): C 175.619 175.619 174.657 0.962 RESID 43 (K): CA 54.496 54.496 53.591 0.905 RESID 43 (K): CB 35.944 35.944 34.555 1.389 RESID 43 (K): H 8.738 8.738 8.345 0.393 RESID 44 (N): N 123.014 123.014 118.185 4.829 RESID 44 (N): HA 4.580 4.580 5.429 -0.849 RESID 44 (N): C 174.718 174.718 175.093 -0.375 RESID 44 (N): CA 54.484 54.484 51.475 3.009 RESID 44 (N): CB 38.840 38.840 40.003 -1.163 RESID 44 (N): H 8.906 8.906 8.547 0.359 RESID 45 (E): N 128.921 128.921 121.425 7.496 RESID 45 (E): HA 4.374 4.374 4.779 -0.405 RESID 45 (E): C 173.731 173.731 175.690 -1.959 RESID 45 (E): CA 53.244 53.244 52.520 0.724 RESID 45 (E): CB 31.639 31.639 30.494 1.145 RESID 45 (E): H 8.675 8.675 8.298 0.377 RESID 46 (P): HA 3.988 3.988 4.512 -0.524 RESID 46 (P): C 175.298 175.298 176.597 -1.299 RESID 46 (P): CA 64.985 64.985 64.787 0.198 RESID 46 (P): CB 32.030 32.030 31.799 0.231 RESID 47 (K): N 115.793 115.793 116.591 -0.798 RESID 47 (K): HA 3.518 3.518 4.064 -0.546 RESID 47 (K): C 174.998 174.998 177.433 -2.435 RESID 47 (K): CA 57.862 57.862 58.289 -0.427 RESID 47 (K): CB 31.561 31.561 32.188 -0.627 RESID 47 (K): H 8.239 8.239 8.032 0.207 RESID 48 (F): N 114.577 114.577 114.736 -0.159 RESID 48 (F): HA 4.890 4.890 4.752 0.138 RESID 48 (F): C 172.810 172.810 176.091 -3.281 RESID 48 (F): CA 53.870 53.870 56.132 -2.262 RESID 48 (F): CB 39.701 39.701 40.171 -0.470 RESID 48 (F): H 7.398 7.398 7.201 0.197 RESID 49 (F): N 110.358 110.358 120.607 -10.249 RESID 49 (F): HA 3.852 3.852 4.122 -0.270 RESID 49 (F): C 175.298 175.298 173.714 1.584 RESID 49 (F): CA 58.019 58.019 58.281 -0.262 RESID 49 (F): CB 36.431 36.431 37.595 -1.164 RESID 49 (F): H 6.923 6.923 8.506 -1.583 RESID 50 (G): N 136.915 136.915 106.837 30.078 RESID 50 (G): C 170.643 170.643 171.576 -0.933 RESID 50 (G): CA 47.138 47.138 45.265 1.873 RESID 50 (G): H 6.836 6.836 7.676 -0.840 RESID 51 (L): N 119.282 119.282 120.507 -1.225 RESID 51 (L): HA 4.837 4.837 5.057 -0.220 RESID 51 (L): C 177.164 177.164 176.195 0.969 RESID 51 (L): CA 53.087 53.087 54.766 -1.679 RESID 51 (L): CB 44.163 44.163 43.612 0.551 RESID 51 (L): H 8.692 8.692 7.998 0.694 RESID 52 (T): N 112.608 112.608 117.787 -5.179 RESID 52 (T): HA 5.529 5.529 5.598 -0.069 RESID 52 (T): C 173.732 173.732 172.913 0.819 RESID 52 (T): CA 59.036 59.036 60.498 -1.462 RESID 52 (T): CB 72.578 72.578 71.603 0.975 RESID 52 (T): H 9.230 9.230 9.332 -0.102 RESID 53 (G): N 105.858 105.858 111.486 -5.628 RESID 53 (G): C 171.545 171.545 171.402 0.143 RESID 53 (G): CA 45.024 45.024 45.199 -0.175 RESID 53 (G): H 7.881 7.881 9.056 -1.175 RESID 54 (R): N 122.128 122.128 125.590 -3.462 RESID 54 (R): HA 4.861 4.861 4.709 0.152 RESID 54 (R): C 172.767 172.767 174.739 -1.972 RESID 54 (R): CA 55.749 55.749 55.270 0.479 RESID 54 (R): CB 32.813 32.813 30.463 2.350 RESID 54 (R): H 8.627 8.627 8.645 -0.018 RESID 55 (L): N 125.264 125.264 128.746 -3.482 RESID 55 (L): HA 4.584 4.584 4.625 -0.041 RESID 55 (L): C 174.011 174.011 175.486 -1.475 RESID 55 (L): CA 54.105 54.105 53.838 0.267 RESID 55 (L): CB 44.242 44.242 43.252 0.990 RESID 55 (L): H 8.968 8.968 9.249 -0.281 RESID 56 (L): N 123.577 123.577 128.466 -4.889 RESID 56 (L): HA 5.020 5.020 4.433 0.587 RESID 56 (L): C 176.263 176.263 175.969 0.294 RESID 56 (L): CA 53.688 53.688 54.799 -1.111 RESID 56 (L): CB 43.694 43.694 41.941 1.753 RESID 56 (L): H 8.405 8.405 8.684 -0.279 RESID 57 (I): N 123.748 123.748 120.984 2.764 RESID 57 (I): HA 4.210 4.210 4.147 0.063 RESID 57 (I): C 175.655 175.655 175.706 -0.051 RESID 57 (I): CA 60.132 60.132 59.401 0.731 RESID 57 (I): CB 40.484 40.484 40.298 0.186 RESID 57 (I): H 8.617 8.617 8.541 0.076 RESID 58 (N): N 127.486 127.486 124.188 3.298 RESID 58 (N): HA 4.322 4.322 4.267 0.055 RESID 58 (N): C 174.976 174.976 174.466 0.510 RESID 58 (N): CA 54.766 54.766 55.860 -1.094 RESID 58 (N): CB 37.745 37.745 37.644 0.101 RESID 58 (N): H 9.489 9.489 9.078 0.411 RESID 59 (S): N 106.702 106.702 113.031 -6.329 RESID 59 (S): HA 3.833 3.833 4.463 -0.630 RESID 59 (S): C 172.510 172.510 173.783 -1.273 RESID 59 (S): CA 60.445 60.445 58.760 1.685 RESID 59 (S): CB 62.246 62.246 65.270 -3.024 RESID 59 (S): H 8.664 8.664 8.496 0.168 RESID 60 (Q): N 120.764 120.764 122.805 -2.041 RESID 60 (Q): HA 4.490 4.490 4.434 0.056 RESID 60 (Q): C 174.310 174.310 174.157 0.153 RESID 60 (Q): CA 54.183 54.183 54.635 -0.452 RESID 60 (Q): CB 31.169 31.169 31.341 -0.172 RESID 60 (Q): H 7.925 7.925 7.366 0.559 RESID 61 (E): N 122.452 122.452 123.399 -0.947 RESID 61 (E): HA 4.626 4.626 4.488 0.138 RESID 61 (E): C 174.932 174.932 175.100 -0.168 RESID 61 (E): CA 55.827 55.827 55.500 0.327 RESID 61 (E): CB 31.639 31.639 29.931 1.708 RESID 61 (E): H 8.613 8.613 8.578 0.035 RESID 62 (L): N 129.483 129.483 126.266 3.217 RESID 62 (L): HA 4.483 4.483 4.845 -0.362 RESID 62 (L): C 175.276 175.276 176.235 -0.959 RESID 62 (L): CA 53.713 53.713 53.245 0.468 RESID 62 (L): CB 45.416 45.416 43.973 1.443 RESID 62 (L): H 9.131 9.131 9.124 0.007 RESID 63 (R): N 125.546 125.546 125.029 0.517 RESID 63 (R): HA 4.884 4.884 5.044 -0.160 RESID 63 (R): C 174.998 174.998 174.892 0.106 RESID 63 (R): CA 55.983 55.983 55.225 0.758 RESID 63 (R): CB 31.013 31.013 31.080 -0.067 RESID 63 (R): H 7.802 7.802 9.284 -1.482 RESID 64 (V): N 112.608 112.608 125.472 -12.864 RESID 64 (V): HA 5.840 5.840 5.390 0.450 RESID 64 (V): C 174.353 174.353 173.751 0.602 RESID 64 (V): CA 57.784 57.784 59.801 -2.017 RESID 64 (V): CB 34.927 34.927 35.292 -0.365 RESID 64 (V): H 8.199 8.199 9.055 -0.856 RESID 65 (L): N 122.279 122.279 130.292 -8.013 RESID 65 (L): HA 5.526 5.526 5.540 -0.014 RESID 65 (L): C 174.353 174.353 174.471 -0.118 RESID 65 (L): CA 53.557 53.557 53.437 0.120 RESID 65 (L): CB 47.686 47.686 46.462 1.224 RESID 65 (L): H 8.163 8.163 8.524 -0.361 RESID 66 (I): N 126.952 126.952 126.398 0.554 RESID 66 (I): HA 5.122 5.122 5.180 -0.058 RESID 66 (I): C 173.817 173.817 173.317 0.500 RESID 66 (I): CA 58.567 58.567 56.911 1.656 RESID 66 (I): CB 41.815 41.815 41.498 0.317 RESID 66 (I): H 9.131 9.131 9.031 0.100 RESID 67 (P): HA 4.508 4.508 4.604 -0.096 RESID 67 (P): C 177.786 177.786 177.502 0.284 RESID 67 (P): CA 63.203 63.203 62.774 0.429 RESID 67 (P): CB 33.109 33.109 31.901 1.208 RESID 68 (T): N 115.421 115.421 117.970 -2.549 RESID 68 (T): HA 4.370 4.370 4.023 0.347 RESID 68 (T): C 174.054 174.054 175.325 -1.271 RESID 68 (T): CA 60.445 60.445 65.339 -4.894 RESID 68 (T): CB 67.177 67.177 68.406 -1.229 RESID 68 (T): H 9.645 9.645 7.997 1.648 RESID 69 (T): N 110.954 110.954 118.827 -7.873 RESID 69 (T): HA 4.065 4.065 4.604 -0.539 RESID 69 (T): C 177.184 177.184 174.325 2.859 RESID 69 (T): CA 62.011 62.011 62.359 -0.348 RESID 69 (T): CB 71.013 71.013 68.367 2.646 RESID 69 (T): H 7.063 7.063 8.144 -1.081 RESID 70 (F): N 111.483 111.483 124.463 -12.980 RESID 70 (F): HA 4.256 4.256 4.293 -0.037 RESID 70 (F): C 179.029 179.029 175.676 3.353 RESID 70 (F): CA 62.559 62.559 59.848 2.711 RESID 70 (F): CB 38.371 38.371 38.184 0.187 RESID 70 (F): H 8.033 8.033 8.506 -0.473 RESID 71 (M): N 121.809 121.809 119.153 2.656 RESID 71 (M): HA 4.055 4.055 4.370 -0.315 RESID 71 (M): C 179.372 179.372 177.391 1.981 RESID 71 (M): CA 58.488 58.488 57.580 0.908 RESID 71 (M): CB 31.036 31.036 32.495 -1.459 RESID 71 (M): H 8.671 8.671 7.690 0.981 RESID 72 (N): N 115.648 115.648 115.651 -0.003 RESID 72 (N): HA 4.157 4.157 4.599 -0.442 RESID 72 (N): C 173.454 173.454 176.647 -3.193 RESID 72 (N): CA 54.809 54.809 55.692 -0.883 RESID 72 (N): CB 36.805 36.805 39.036 -2.232 RESID 72 (N): H 8.817 8.817 8.193 0.624 RESID 73 (L): N 119.077 119.077 121.615 -2.538 RESID 73 (L): HA 4.973 4.973 4.434 0.539 RESID 73 (L): C 177.485 177.485 177.708 -0.223 RESID 73 (L): CA 53.870 53.870 55.398 -1.528 RESID 73 (L): CB 43.537 43.537 41.916 1.621 RESID 73 (L): H 7.362 7.362 7.632 -0.270 RESID 74 (S): N 114.067 114.067 116.822 -2.755 RESID 74 (S): HA 4.084 4.084 4.126 -0.042 RESID 74 (S): C 175.640 175.640 176.926 -1.286 RESID 74 (S): CA 63.498 63.498 62.385 1.113 RESID 74 (S): CB 66.081 66.081 62.697 3.384 RESID 74 (S): H 7.499 7.499 7.984 -0.485 RESID 75 (G): N 107.827 107.827 108.180 -0.353 RESID 75 (G): C 174.954 174.954 175.921 -0.967 RESID 75 (G): CA 47.999 47.999 46.269 1.730 RESID 75 (G): H 10.017 10.017 8.750 1.267 RESID 76 (K): N 120.250 120.250 122.576 -2.326 RESID 76 (K): HA 3.973 3.973 4.007 -0.034 RESID 76 (K): C 179.051 179.051 178.709 0.342 RESID 76 (K): CA 59.271 59.271 59.050 0.222 RESID 76 (K): CB 32.813 32.813 31.835 0.978 RESID 76 (K): H 7.975 7.975 7.776 0.199 RESID 77 (A): N 121.046 121.046 122.025 -0.979 RESID 77 (A): HA 4.438 4.438 4.434 0.004 RESID 77 (A): C 177.463 177.463 179.571 -2.108 RESID 77 (A): CA 54.966 54.966 55.080 -0.114 RESID 77 (A): CB 20.758 20.758 18.566 2.192 RESID 77 (A): H 6.824 6.824 7.834 -1.010 RESID 78 (I): N 115.422 115.422 118.255 -2.833 RESID 78 (I): HA 3.122 3.122 3.633 -0.511 RESID 78 (I): C 177.163 177.163 177.556 -0.393 RESID 78 (I): CA 65.846 65.846 64.246 1.600 RESID 78 (I): CB 39.154 39.154 37.717 1.437 RESID 78 (I): H 7.124 7.124 7.327 -0.203 RESID 79 (A): N 117.952 117.952 123.463 -5.511 RESID 79 (A): HA 3.936 3.936 3.812 0.124 RESID 79 (A): C 179.329 179.329 179.117 0.212 RESID 79 (A): CA 55.044 55.044 55.343 -0.299 RESID 79 (A): CB 18.410 18.410 17.927 0.483 RESID 79 (A): H 8.644 8.644 8.497 0.147 RESID 80 (A): N 118.796 118.796 120.522 -1.726 RESID 80 (A): HA 4.307 4.307 4.166 0.141 RESID 80 (A): C 180.616 180.616 179.352 1.264 RESID 80 (A): CA 55.592 55.592 54.740 0.851 RESID 80 (A): CB 18.723 18.723 18.608 0.115 RESID 80 (A): H 7.442 7.442 7.490 -0.048 RESID 81 (L): N 119.878 119.878 120.090 -0.212 RESID 81 (L): HA 3.604 3.604 3.506 0.098 RESID 81 (L): C 178.750 178.750 177.637 1.113 RESID 81 (L): CA 59.271 59.271 57.276 1.994 RESID 81 (L): CB 42.598 42.598 41.299 1.299 RESID 81 (L): H 7.953 7.953 7.186 0.767 RESID 82 (A): N 120.764 120.764 119.300 1.464 RESID 82 (A): HA 3.883 3.883 1.967 1.916 RESID 82 (A): C 180.273 180.273 178.850 1.423 RESID 82 (A): CA 56.140 56.140 54.336 1.804 RESID 82 (A): CB 17.236 17.236 17.681 -0.445 RESID 82 (A): H 8.906 8.906 8.307 0.599 RESID 83 (N): N 113.733 113.733 117.549 -3.816 RESID 83 (N): HA 4.526 4.526 4.334 0.192 RESID 83 (N): C 178.085 178.085 176.947 1.138 RESID 83 (N): CA 55.827 55.827 55.465 0.362 RESID 83 (N): CB 38.371 38.371 38.444 -0.073 RESID 83 (N): H 8.644 8.644 7.620 1.024 RESID 84 (F): N 121.327 121.327 117.009 4.318 RESID 84 (F): HA 4.061 4.061 4.534 -0.473 RESID 84 (F): C 177.164 177.164 176.821 0.343 RESID 84 (F): CA 62.089 62.089 59.026 3.062 RESID 84 (F): CB 40.406 40.406 38.655 1.751 RESID 84 (F): H 7.621 7.621 7.289 0.332 RESID 85 (Y): N 112.890 112.890 116.588 -3.698 RESID 85 (Y): HA 4.507 4.507 4.791 -0.284 RESID 85 (Y): C 173.732 173.732 175.665 -1.933 RESID 85 (Y): CA 59.193 59.193 56.601 2.592 RESID 85 (Y): CB 38.919 38.919 37.550 1.369 RESID 85 (Y): H 7.578 7.578 6.811 0.767 RESID 86 (Q): N 117.671 117.671 115.130 2.541 RESID 86 (Q): HA 3.943 3.943 3.811 0.132 RESID 86 (Q): C 174.675 174.675 175.015 -0.340 RESID 86 (Q): CA 57.236 57.236 56.959 0.277 RESID 86 (Q): CB 25.846 25.846 25.851 -0.005 RESID 86 (Q): H 7.691 7.691 7.787 -0.096 RESID 87 (I): N 122.171 122.171 118.215 3.956 RESID 87 (I): HA 3.997 3.997 4.142 -0.145 RESID 87 (I): C 175.597 175.597 176.194 -0.597 RESID 87 (I): CA 61.619 61.619 60.800 0.819 RESID 87 (I): CB 40.484 40.484 38.540 1.944 RESID 87 (I): H 8.786 8.786 8.031 0.755 RESID 88 (K): N 128.639 128.639 126.008 2.631 RESID 88 (K): HA 3.921 3.921 4.237 -0.316 RESID 88 (K): CA 54.887 54.887 56.154 -1.267 RESID 88 (K): CB 31.639 31.639 32.263 -0.624 RESID 88 (K): H 8.957 8.957 8.561 0.396 RESID 89 (P): HA 4.020 4.020 4.159 -0.139 RESID 89 (P): C 176.542 176.542 178.202 -1.660 RESID 89 (P): CA 66.297 66.297 65.587 0.710 RESID 89 (P): CB 31.703 31.703 31.924 -0.221 RESID 90 (E): N 111.202 111.202 115.028 -3.826 RESID 90 (E): HA 4.308 4.308 4.487 -0.179 RESID 90 (E): C 176.241 176.241 177.199 -0.958 RESID 90 (E): CA 59.036 59.036 57.474 1.562 RESID 90 (E): CB 28.508 28.508 28.301 0.207 RESID 90 (E): H 9.328 9.328 8.410 0.918 RESID 91 (E): N 116.265 116.265 119.316 -3.051 RESID 91 (E): HA 4.932 4.932 4.182 0.750 RESID 91 (E): C 175.254 175.254 176.365 -1.111 RESID 91 (E): CA 54.653 54.653 56.522 -1.869 RESID 91 (E): CB 30.856 30.856 29.948 0.908 RESID 91 (E): H 8.101 8.101 8.156 -0.055 RESID 92 (I): N 122.683 122.683 122.324 0.359 RESID 92 (I): HA 4.234 4.234 4.171 0.063 RESID 92 (I): C 173.710 173.710 174.917 -1.207 RESID 92 (I): CA 60.837 60.837 60.662 0.175 RESID 92 (I): CB 40.171 40.171 36.038 4.133 RESID 92 (I): H 8.042 8.042 7.420 0.622 RESID 93 (M): N 125.264 125.264 128.585 -3.321 RESID 93 (M): HA 5.215 5.215 5.508 -0.293 RESID 93 (M): C 173.454 173.454 174.601 -1.147 RESID 93 (M): CA 53.322 53.322 54.447 -1.125 RESID 93 (M): CB 36.570 36.570 35.563 1.007 RESID 93 (M): H 9.187 9.187 8.261 0.926 RESID 94 (V): N 128.639 128.639 126.267 2.372 RESID 94 (V): HA 4.598 4.598 5.049 -0.451 RESID 94 (V): C 174.675 174.675 174.103 0.572 RESID 94 (V): CA 61.306 61.306 60.112 1.194 RESID 94 (V): CB 33.518 33.518 34.613 -1.095 RESID 94 (V): H 9.406 9.406 9.139 0.268 RESID 95 (A): N 132.577 132.577 128.190 4.387 RESID 95 (A): HA 5.735 5.735 5.938 -0.203 RESID 95 (A): C 175.640 175.640 175.820 -0.180 RESID 95 (A): CA 50.191 50.191 50.277 -0.086 RESID 95 (A): CB 20.210 20.210 21.956 -1.746 RESID 95 (A): H 10.008 10.008 9.269 0.739 RESID 96 (H): N 119.077 119.077 119.692 -0.615 RESID 96 (H): HA 5.347 5.347 5.032 0.315 RESID 96 (H): C 171.543 171.543 173.352 -1.809 RESID 96 (H): CA 53.870 53.870 55.040 -1.170 RESID 96 (H): CB 32.578 32.578 32.686 -0.108 RESID 96 (H): H 8.972 8.972 8.284 0.688 RESID 97 (D): N 115.983 115.983 119.594 -3.611 RESID 97 (D): HA 4.695 4.695 4.526 0.169 RESID 97 (D): C 178.064 178.064 175.439 2.625 RESID 97 (D): CA 53.635 53.635 53.938 -0.303 RESID 97 (D): CB 40.249 40.249 40.394 -0.145 RESID 97 (D): H 10.517 10.517 8.503 2.014 RESID 98 (E): N 127.233 127.233 122.058 5.175 RESID 98 (E): HA 5.155 5.155 4.711 0.444 RESID 98 (E): C 174.932 174.932 176.097 -1.165 RESID 98 (E): CA 53.635 53.635 54.987 -1.352 RESID 98 (E): CB 33.439 33.439 33.814 -0.375 RESID 98 (E): H 9.194 9.194 7.921 1.273 RESID 99 (L): N 132.858 132.858 122.370 10.488 RESID 99 (L): HA 4.626 4.626 4.527 0.099 RESID 99 (L): C 178.128 178.128 176.956 1.172 RESID 99 (L): CA 57.001 57.001 55.469 1.532 RESID 99 (L): CB 44.555 44.555 41.982 2.573 RESID 99 (L): H 8.692 8.692 8.702 -0.010 RESID 100 (D): N 113.733 113.733 119.624 -5.891 RESID 100 (D): HA 4.611 4.611 4.484 0.127 RESID 100 (D): C 175.276 175.276 175.931 -0.655 RESID 100 (D): CA 54.966 54.966 55.747 -0.781 RESID 100 (D): CB 40.876 40.876 41.166 -0.290 RESID 100 (D): H 9.191 9.191 8.184 1.007 RESID 101 (L): N 119.932 119.932 120.660 -0.728 RESID 101 (L): HA 4.801 4.801 4.887 -0.086 RESID 101 (L): C 172.522 172.522 174.455 -1.933 RESID 101 (L): CA 51.365 51.365 51.508 -0.143 RESID 101 (L): CB 45.338 45.338 44.073 1.265 RESID 101 (L): H 7.427 7.427 7.353 0.074 RESID 103 (P): HA 4.481 4.481 4.426 0.055 RESID 103 (P): C 178.429 178.429 177.161 1.268 RESID 103 (P): CA 62.922 62.922 62.992 -0.070 RESID 103 (P): CB 31.422 31.422 30.941 0.481 RESID 104 (G): N 113.733 113.733 112.835 0.898 RESID 104 (G): C 172.144 172.144 172.876 -0.732 RESID 104 (G): CA 45.964 45.964 45.209 0.755 RESID 104 (G): H 9.826 9.826 8.680 1.146 RESID 105 (V): N 116.265 116.265 114.138 2.127 RESID 105 (V): HA 4.704 4.704 5.129 -0.425 RESID 105 (V): C 174.654 174.654 173.533 1.121 RESID 105 (V): CA 60.523 60.523 59.673 0.849 RESID 105 (V): CB 34.927 34.927 35.483 -0.556 RESID 105 (V): H 7.518 7.518 7.202 0.316 RESID 106 (A): N 129.764 129.764 125.674 4.090 RESID 106 (A): HA 5.415 5.415 5.469 -0.054 RESID 106 (A): C 174.954 174.954 175.987 -1.033 RESID 106 (A): CA 51.521 51.521 50.301 1.220 RESID 106 (A): CB 23.733 23.733 22.016 1.717 RESID 106 (A): H 9.484 9.484 8.203 1.281 RESID 107 (K): N 113.733 113.733 120.498 -6.765 RESID 107 (K): HA 4.921 4.921 4.514 0.407 RESID 107 (K): C 176.262 176.262 174.432 1.830 RESID 107 (K): CA 54.574 54.574 55.144 -0.570 RESID 107 (K): CB 39.623 39.623 36.622 3.001 RESID 107 (K): H 8.184 8.184 8.098 0.086 RESID 108 (F): N 122.733 122.733 124.342 -1.609 RESID 108 (F): HA 6.021 6.021 4.859 1.162 RESID 108 (F): C 177.828 177.828 174.315 3.513 RESID 108 (F): CA 56.688 56.688 56.908 -0.220 RESID 108 (F): CB 42.128 42.128 42.108 0.020 RESID 108 (F): H 11.610 11.610 8.467 3.143 RESID 109 (K): N 122.733 122.733 126.947 -4.214 RESID 109 (K): HA 4.603 4.603 4.500 0.103 RESID 109 (K): C 173.152 173.152 173.710 -0.558 RESID 109 (K): CA 56.218 56.218 54.050 2.168 RESID 109 (K): CB 38.449 38.449 35.277 3.172 RESID 109 (K): H 9.275 9.275 8.297 0.978 RESID 110 (Q): N 126.952 126.952 126.589 0.363 RESID 110 (Q): HA 4.126 4.126 3.627 0.499 RESID 110 (Q): C 175.040 175.040 174.949 0.091 RESID 110 (Q): CA 55.891 55.891 54.925 0.966 RESID 110 (Q): CB 29.447 29.447 29.681 -0.234 RESID 110 (Q): H 8.910 8.910 8.589 0.321 RESID 111 (G): N 113.910 113.910 115.095 -1.185 RESID 111 (G): C 171.543 171.543 172.790 -1.247 RESID 111 (G): CA 44.633 44.633 44.247 0.386 RESID 111 (G): H 7.170 7.170 7.341 -0.171 RESID 112 (G): N 102.365 102.365 110.013 -7.648 RESID 112 (G): C 174.954 174.954 173.350 1.604 RESID 112 (G): CA 43.381 43.381 44.090 -0.709 RESID 112 (G): H 7.634 7.634 8.021 -0.387 RESID 113 (G): N 104.247 104.247 108.455 -4.208 RESID 113 (G): C 174.737 174.737 173.033 1.704 RESID 113 (G): CA 44.405 44.405 44.276 0.129 RESID 113 (G): H 8.109 8.109 7.952 0.157 RESID 114 (H): N 114.133 114.133 117.151 -3.018 RESID 114 (H): HA 4.521 4.521 4.808 -0.287 RESID 114 (H): CA 55.197 55.197 54.373 0.824 RESID 114 (H): CB 31.659 31.659 30.344 1.315 RESID 114 (H): H 7.472 7.472 7.648 -0.176 RESID 115 (G): N 111.756 111.756 112.158 -0.402 RESID 115 (G): C 175.298 175.298 174.911 0.387 RESID 115 (G): CA 46.908 46.908 44.321 2.587 RESID 115 (G): H 8.472 8.472 8.947 -0.475 RESID 116 (G): N 112.890 112.890 109.442 3.448 RESID 116 (G): C 174.010 174.010 173.914 0.096 RESID 116 (G): CA 44.718 44.718 45.857 -1.139 RESID 116 (G): H 11.124 11.124 8.039 3.085 RESID 117 (H): N 124.702 124.702 118.005 6.697 RESID 117 (H): HA 4.534 4.534 4.739 -0.205 RESID 117 (H): C 177.485 177.485 174.273 3.212 RESID 117 (H): CA 57.152 57.152 54.222 2.930 RESID 117 (H): CB 32.422 32.422 32.776 -0.354 RESID 117 (H): H 8.275 8.275 7.980 0.295 RESID 118 (N): HA 4.353 4.353 4.236 0.117 RESID 118 (N): C 178.751 178.751 176.708 2.043 RESID 118 (N): CA 56.610 56.610 56.087 0.523 RESID 118 (N): CB 38.214 38.214 37.995 0.220 RESID 119 (G): N 112.608 112.608 106.877 5.731 RESID 119 (G): C 177.163 177.163 175.965 1.198 RESID 119 (G): CA 47.373 47.373 46.657 0.716 RESID 119 (G): H 9.608 9.608 6.985 2.623 RESID 120 (L): N 125.827 125.827 121.313 4.514 RESID 120 (L): HA 3.973 3.973 4.264 -0.291 RESID 120 (L): C 178.729 178.729 178.580 0.149 RESID 120 (L): CA 57.940 57.940 56.461 1.479 RESID 120 (L): CB 42.833 42.833 41.179 1.653 RESID 120 (L): H 8.199 8.199 7.804 0.395 RESID 121 (K): N 119.921 119.921 119.605 0.316 RESID 121 (K): HA 3.681 3.681 4.037 -0.356 RESID 121 (K): C 178.708 178.708 178.684 0.024 RESID 121 (K): CA 60.837 60.837 57.660 3.177 RESID 121 (K): CB 33.204 33.204 31.675 1.529 RESID 121 (K): H 8.760 8.760 7.562 1.198 RESID 122 (D): N 117.389 117.389 118.966 -1.577 RESID 122 (D): HA 4.550 4.550 4.331 0.219 RESID 122 (D): C 178.107 178.107 177.937 0.170 RESID 122 (D): CA 58.175 58.175 57.858 0.317 RESID 122 (D): CB 43.694 43.694 40.791 2.903 RESID 122 (D): H 7.245 7.245 8.384 -1.139 RESID 123 (T): N 116.546 116.546 113.072 3.474 RESID 123 (T): HA 3.830 3.830 3.986 -0.156 RESID 123 (T): C 174.696 174.696 176.517 -1.821 RESID 123 (T): CA 69.447 69.447 65.892 3.555 RESID 123 (T): CB 67.803 67.803 68.374 -0.571 RESID 123 (T): H 7.639 7.639 7.564 0.075 RESID 124 (I): N 118.736 118.736 122.070 -3.334 RESID 124 (I): HA 4.393 4.393 3.502 0.891 RESID 124 (I): C 179.051 179.051 177.956 1.095 RESID 124 (I): CA 65.453 65.453 64.669 0.784 RESID 124 (I): CB 39.578 39.578 37.324 2.254 RESID 124 (I): H 8.078 8.078 7.246 0.832 RESID 125 (S): N 110.921 110.921 114.900 -3.979 RESID 125 (S): HA 4.177 4.177 4.107 0.070 RESID 125 (S): C 178.729 178.729 176.258 2.471 RESID 125 (S): CA 61.619 61.619 61.521 0.098 RESID 125 (S): CB 63.263 63.263 62.963 0.300 RESID 125 (S): H 7.397 7.397 8.302 -0.905 RESID 126 (K): N 119.572 119.572 119.318 0.254 RESID 126 (K): HA 4.247 4.247 4.207 0.040 RESID 126 (K): C 178.407 178.407 176.955 1.452 RESID 126 (K): CA 58.019 58.019 57.174 0.845 RESID 126 (K): CB 31.874 31.874 32.464 -0.590 RESID 126 (K): H 8.457 8.457 7.518 0.939 RESID 127 (L): N 119.633 119.633 117.602 2.031 RESID 127 (L): HA 4.565 4.565 4.471 0.094 RESID 127 (L): C 176.542 176.542 177.348 -0.806 RESID 127 (L): CA 54.291 54.291 54.374 -0.083 RESID 127 (L): CB 40.451 40.451 42.542 -2.091 RESID 127 (L): H 7.753 7.753 7.518 0.235 RESID 128 (G): N 107.827 107.827 109.792 -1.965 RESID 128 (G): C 179.094 179.094 173.919 5.175 RESID 128 (G): CA 46.903 46.903 45.605 1.298 RESID 128 (G): H 7.773 7.773 7.920 -0.147 RESID 129 (N): N 115.879 115.879 122.666 -6.787 RESID 129 (N): HA 4.352 4.352 4.727 -0.375 RESID 129 (N): C 175.028 175.028 174.599 0.429 RESID 129 (N): CA 54.261 54.261 52.150 2.111 RESID 129 (N): CB 37.040 37.040 38.416 -1.376 RESID 129 (N): H 8.246 8.246 8.571 -0.325 RESID 131 (K): HA 4.694 4.694 4.708 -0.014 RESID 131 (K): C 178.450 178.450 176.014 2.436 RESID 131 (K): CA 56.554 56.554 55.815 0.739 RESID 131 (K): CB 33.204 33.204 32.782 0.422 RESID 132 (E): N 119.297 119.297 119.778 -0.481 RESID 132 (E): HA 3.873 3.873 4.308 -0.435 RESID 132 (E): C 175.318 175.318 175.972 -0.654 RESID 132 (E): CA 56.923 56.923 55.623 1.300 RESID 132 (E): CB 27.803 27.803 29.937 -2.134 RESID 132 (E): H 8.699 8.699 8.327 0.372 RESID 133 (F): N 114.296 114.296 118.837 -4.541 RESID 133 (F): HA 5.067 5.067 4.861 0.206 RESID 133 (F): C 177.785 177.785 174.366 3.419 RESID 133 (F): CA 55.201 55.201 55.802 -0.601 RESID 133 (F): CB 40.249 40.249 39.200 1.048 RESID 133 (F): H 6.669 6.669 7.702 -1.033 RESID 134 (Y): N 121.046 121.046 123.506 -2.460 RESID 134 (Y): HA 4.973 4.973 5.034 -0.061 RESID 134 (Y): C 176.219 176.219 175.458 0.761 RESID 134 (Y): CA 59.506 59.506 57.304 2.202 RESID 134 (Y): CB 41.658 41.658 40.013 1.645 RESID 134 (Y): H 9.230 9.230 8.581 0.649 RESID 135 (R): N 119.639 119.639 120.295 -0.656 RESID 135 (R): HA 5.908 5.908 5.496 0.412 RESID 135 (R): C 174.353 174.353 173.907 0.446 RESID 135 (R): CA 54.758 54.758 55.057 -0.299 RESID 135 (R): CB 32.187 32.187 33.760 -1.573 RESID 135 (R): H 9.896 9.896 8.631 1.265 RESID 136 (L): N 126.108 126.108 120.150 5.958 RESID 136 (L): HA 4.858 4.858 5.583 -0.725 RESID 136 (L): C 173.131 173.131 175.683 -2.552 RESID 136 (L): CA 54.731 54.731 53.491 1.240 RESID 136 (L): CB 42.989 42.989 45.412 -2.423 RESID 136 (L): H 8.601 8.601 9.237 -0.636 RESID 137 (R): N 124.421 124.421 120.490 3.931 RESID 137 (R): HA 3.540 3.540 5.182 -1.642 RESID 137 (R): C 174.010 174.010 175.034 -1.024 RESID 137 (R): CA 54.484 54.484 53.568 0.916 RESID 137 (R): CB 32.265 32.265 33.349 -1.084 RESID 137 (R): H 9.230 9.230 8.897 0.333 RESID 138 (L): N 125.827 125.827 123.794 2.033 RESID 138 (L): HA 4.449 4.449 4.939 -0.490 RESID 138 (L): C 175.940 175.940 176.951 -1.011 RESID 138 (L): CA 53.870 53.870 53.431 0.438 RESID 138 (L): CB 41.580 41.580 42.756 -1.176 RESID 138 (L): H 8.640 8.640 8.587 0.053 RESID 139 (G): N 113.171 113.171 111.480 1.691 RESID 139 (G): C 174.353 174.353 174.621 -0.268 RESID 139 (G): CA 48.782 48.782 45.418 3.364 RESID 139 (G): H 8.578 8.578 9.129 -0.551 RESID 140 (I): N 112.046 112.046 119.594 -7.548 RESID 140 (I): HA 4.761 4.761 4.619 0.142 RESID 140 (I): C 178.707 178.707 175.481 3.226 RESID 140 (I): CA 60.837 60.837 60.566 0.271 RESID 140 (I): CB 42.050 42.050 39.735 2.315 RESID 140 (I): H 8.125 8.125 7.711 0.414 RESID 141 (G): N 116.265 116.265 107.858 8.407 RESID 141 (G): C 167.232 167.232 172.329 -5.097 RESID 141 (G): CA 45.416 45.416 43.690 1.726 RESID 141 (G): H 9.411 9.411 7.714 1.697 RESID 142 (H): N 113.452 113.452 117.131 -3.679 RESID 142 (H): HA 4.365 4.365 5.003 -0.638 RESID 142 (H): C 175.640 175.640 173.301 2.339 RESID 142 (H): CA 53.087 53.087 51.978 1.109 RESID 142 (H): CB 34.613 34.613 30.761 3.852 RESID 142 (H): H 7.578 7.578 8.044 -0.466 RESID 143 (P): HA 4.623 4.623 4.580 0.043 RESID 143 (P): C 176.842 176.842 176.203 0.639 RESID 143 (P): CA 62.922 62.922 63.001 -0.079 RESID 143 (P): CB 32.828 32.828 30.903 1.925 RESID 144 (G): N 106.468 106.468 111.149 -4.681 RESID 144 (G): C 173.411 173.411 174.173 -0.762 RESID 144 (G): CA 45.221 45.221 44.812 0.409 RESID 144 (G): H 8.133 8.133 8.184 -0.051 RESID 145 (H): N 117.271 117.271 122.019 -4.748 RESID 145 (H): HA 4.534 4.534 4.805 -0.271 RESID 145 (H): C 176.636 176.636 176.581 0.055 RESID 145 (H): CA 57.079 57.079 55.163 1.916 RESID 145 (H): CB 34.144 34.144 30.710 3.434 RESID 145 (H): H 7.067 7.067 8.498 -1.431 RESID 146 (K): HA 4.242 4.242 4.016 0.226 RESID 146 (K): C 178.429 178.429 177.572 0.857 RESID 146 (K): CA 59.547 59.547 59.265 0.282 RESID 146 (K): CB 32.266 32.266 32.106 0.160 RESID 147 (D): N 122.171 122.171 115.315 6.856 RESID 147 (D): HA 4.637 4.637 4.587 0.050 RESID 147 (D): C 177.442 177.442 176.929 0.513 RESID 147 (D): CA 56.140 56.140 55.151 0.989 RESID 147 (D): CB 40.093 40.093 40.109 -0.016 RESID 147 (D): H 10.805 10.805 8.597 2.208 RESID 148 (K): N 116.546 116.546 120.178 -3.632 RESID 148 (K): HA 4.514 4.514 4.566 -0.052 RESID 148 (K): C 177.163 177.163 177.617 -0.454 RESID 148 (K): CA 55.827 55.827 54.565 1.262 RESID 148 (K): CB 34.613 34.613 32.416 2.197 RESID 148 (K): H 7.775 7.775 7.647 0.128 RESID 149 (V): N 121.046 121.046 118.005 3.041 RESID 149 (V): HA 3.245 3.245 3.571 -0.326 RESID 149 (V): C 176.241 176.241 176.766 -0.525 RESID 149 (V): CA 68.195 68.195 65.294 2.901 RESID 149 (V): CB 32.109 32.109 30.619 1.490 RESID 149 (V): H 7.366 7.366 7.332 0.034 RESID 150 (A): N 121.889 121.889 121.827 0.062 RESID 150 (A): HA 4.049 4.049 4.072 -0.023 RESID 150 (A): C 180.016 180.016 179.391 0.625 RESID 150 (A): CA 55.827 55.827 54.433 1.394 RESID 150 (A): CB 17.627 17.627 18.203 -0.576 RESID 150 (A): H 8.675 8.675 8.205 0.470 RESID 151 (G): N 102.202 102.202 105.529 -3.327 RESID 151 (G): C 175.919 175.919 175.257 0.662 RESID 151 (G): CA 45.964 45.964 46.517 -0.553 RESID 151 (G): H 8.366 8.366 7.701 0.665 RESID 152 (Y): N 123.296 123.296 119.748 3.548 RESID 152 (Y): HA 4.231 4.231 4.320 -0.089 RESID 152 (Y): C 179.694 179.694 178.419 1.275 RESID 152 (Y): CA 61.385 61.385 57.927 3.458 RESID 152 (Y): CB 40.484 40.484 37.839 2.645 RESID 152 (Y): H 7.942 7.942 6.829 1.113 RESID 153 (V): N 112.890 112.890 119.339 -6.449 RESID 153 (V): HA 4.028 4.028 3.838 0.190 RESID 153 (V): C 175.620 175.620 175.492 0.128 RESID 153 (V): CA 65.142 65.142 65.219 -0.077 RESID 153 (V): CB 31.091 31.091 32.151 -1.060 RESID 153 (V): H 8.618 8.618 8.072 0.546 RESID 154 (L): N 117.108 117.108 110.805 6.303 RESID 154 (L): HA 4.717 4.717 4.692 0.025 RESID 154 (L): C 175.297 175.297 176.028 -0.731 RESID 154 (L): CA 53.948 53.948 52.924 1.024 RESID 154 (L): CB 40.641 40.641 41.085 -0.444 RESID 154 (L): H 6.897 6.897 7.209 -0.312 RESID 155 (G): N 107.827 107.827 108.951 -1.124 RESID 155 (G): C 171.844 171.844 173.611 -1.767 RESID 155 (G): CA 43.615 43.615 43.975 -0.360 RESID 155 (G): H 7.351 7.351 7.566 -0.215 RESID 156 (K): N 118.233 118.233 120.610 -2.377 RESID 156 (K): HA 4.656 4.656 4.143 0.513 RESID 156 (K): C 176.541 176.541 176.615 -0.074 RESID 156 (K): CA 54.887 54.887 56.089 -1.202 RESID 156 (K): CB 33.518 33.518 31.844 1.674 RESID 156 (K): H 8.154 8.154 8.428 -0.274 RESID 157 (A): N 130.608 130.608 130.126 0.482 RESID 157 (A): HA 4.394 4.394 4.445 -0.051 RESID 157 (A): C 175.876 175.876 175.802 0.074 RESID 157 (A): CA 50.895 50.895 50.230 0.665 RESID 157 (A): CB 17.784 17.784 18.568 -0.784 RESID 157 (A): H 9.777 9.777 8.264 1.513 RESID 158 (P): HA 4.516 4.516 4.491 0.025 RESID 158 (P): C 176.532 176.532 176.862 -0.330 RESID 158 (P): CA 62.167 62.167 62.254 -0.087 RESID 158 (P): CB 32.343 32.343 32.425 -0.083 RESID 159 (A): N 123.733 123.733 124.124 -0.391 RESID 159 (A): HA 4.044 4.044 4.038 0.006 RESID 159 (A): C 179.706 179.706 179.672 0.034 RESID 159 (A): CA 56.766 56.766 55.479 1.287 RESID 159 (A): CB 18.879 18.879 18.531 0.348 RESID 159 (A): H 8.575 8.575 8.694 -0.119 RESID 160 (K): N 116.796 116.796 116.687 0.109 RESID 160 (K): HA 4.157 4.157 4.036 0.121 RESID 160 (K): C 179.115 179.115 177.846 1.269 RESID 160 (K): CA 58.958 58.958 59.119 -0.161 RESID 160 (K): CB 31.561 31.561 31.832 -0.271 RESID 160 (K): H 8.883 8.883 8.445 0.438 RESID 161 (E): N 118.514 118.514 118.136 0.378 RESID 161 (E): HA 4.114 4.114 4.135 -0.021 RESID 161 (E): C 178.707 178.707 178.748 -0.041 RESID 161 (E): CA 59.349 59.349 58.447 0.902 RESID 161 (E): CB 31.247 31.247 29.976 1.271 RESID 161 (E): H 6.988 6.988 7.591 -0.603 RESID 162 (Q): N 120.202 120.202 118.329 1.873 RESID 162 (Q): HA 3.700 3.700 4.033 -0.333 RESID 162 (Q): C 177.184 177.184 178.548 -1.364 RESID 162 (Q): CA 58.019 58.019 58.298 -0.279 RESID 162 (Q): CB 28.273 28.273 28.345 -0.071 RESID 162 (Q): H 8.988 8.988 8.365 0.623 RESID 163 (E): N 117.952 117.952 120.092 -2.140 RESID 163 (E): HA 4.140 4.140 4.137 0.003 RESID 163 (E): C 180.273 180.273 178.839 1.434 RESID 163 (E): CA 59.897 59.897 59.295 0.602 RESID 163 (E): CB 29.760 29.760 28.782 0.978 RESID 163 (E): H 8.063 8.063 8.416 -0.353 RESID 164 (C): N 118.796 118.796 117.543 1.253 RESID 164 (C): HA 4.140 4.140 4.365 -0.225 RESID 164 (C): C 176.562 176.562 176.338 0.224 RESID 164 (C): CA 63.420 63.420 61.364 2.056 RESID 164 (C): CB 26.316 26.316 26.725 -0.409 RESID 164 (C): H 7.306 7.306 7.762 -0.456 RESID 165 (L): N 121.327 121.327 122.158 -0.831 RESID 165 (L): HA 4.297 4.297 4.161 0.136 RESID 165 (L): C 179.029 179.029 178.193 0.836 RESID 165 (L): CA 58.410 58.410 57.443 0.967 RESID 165 (L): CB 42.285 42.285 41.908 0.377 RESID 165 (L): H 8.357 8.357 7.462 0.895 RESID 166 (D): N 119.358 119.358 119.235 0.123 RESID 166 (D): HA 4.231 4.231 4.425 -0.194 RESID 166 (D): C 179.029 179.029 178.021 1.008 RESID 166 (D): CA 57.392 57.392 57.532 -0.140 RESID 166 (D): CB 39.701 39.701 40.939 -1.238 RESID 166 (D): H 9.169 9.169 8.579 0.590 RESID 167 (A): N 122.171 122.171 121.595 0.576 RESID 167 (A): HA 4.322 4.322 4.149 0.173 RESID 167 (A): C 180.616 180.616 179.171 1.445 RESID 167 (A): CA 54.966 54.966 55.182 -0.216 RESID 167 (A): CB 18.488 18.488 18.289 0.199 RESID 167 (A): H 7.745 7.745 7.562 0.183 RESID 168 (A): N 122.452 122.452 121.359 1.093 RESID 168 (A): HA 4.064 4.064 4.485 -0.421 RESID 168 (A): C 180.917 180.917 179.818 1.099 RESID 168 (A): CA 55.435 55.435 54.639 0.796 RESID 168 (A): CB 17.705 17.705 18.145 -0.440 RESID 168 (A): H 8.164 8.164 7.543 0.621 RESID 169 (V): N 124.702 124.702 118.879 5.823 RESID 169 (V): HA 3.442 3.442 3.657 -0.215 RESID 169 (V): C 177.442 177.442 177.463 -0.021 RESID 169 (V): CA 67.725 67.725 66.475 1.250 RESID 169 (V): CB 31.639 31.639 31.715 -0.076 RESID 169 (V): H 9.052 9.052 7.451 1.601 RESID 170 (D): N 119.358 119.358 120.241 -0.883 RESID 170 (D): HA 4.235 4.235 4.319 -0.084 RESID 170 (D): C 178.750 178.750 178.213 0.537 RESID 170 (D): CA 57.862 57.862 57.860 0.002 RESID 170 (D): CB 40.719 40.719 41.188 -0.469 RESID 170 (D): H 8.139 8.139 7.638 0.501 RESID 171 (E): N 119.639 119.639 118.659 0.980 RESID 171 (E): HA 4.142 4.142 3.759 0.383 RESID 171 (E): C 179.050 179.050 178.858 0.192 RESID 171 (E): CA 58.175 58.175 59.028 -0.853 RESID 171 (E): CB 28.116 28.116 28.604 -0.488 RESID 171 (E): H 7.821 7.821 8.246 -0.425 RESID 172 (S): N 119.251 119.251 115.807 3.444 RESID 172 (S): HA 3.818 3.818 4.138 -0.320 RESID 172 (S): C 175.919 175.919 176.880 -0.961 RESID 172 (S): CA 64.594 64.594 62.197 2.397 RESID 172 (S): CB 62.794 62.794 62.964 -0.170 RESID 172 (S): H 8.457 8.457 7.818 0.639 RESID 173 (V): N 121.889 121.889 117.580 4.309 RESID 173 (V): HA 3.462 3.462 3.846 -0.384 RESID 173 (V): C 178.407 178.407 177.002 1.405 RESID 173 (V): CA 67.803 67.803 65.024 2.779 RESID 173 (V): CB 31.404 31.404 30.867 0.537 RESID 173 (V): H 8.316 8.316 7.478 0.838 RESID 174 (R): N 118.796 118.796 120.379 -1.583 RESID 174 (R): HA 4.132 4.132 4.243 -0.111 RESID 174 (R): C 180.938 180.938 178.474 2.464 RESID 174 (R): CA 59.506 59.506 57.751 1.755 RESID 174 (R): CB 30.073 30.073 29.418 0.655 RESID 174 (R): H 7.669 7.669 7.582 0.087 RESID 175 (C): N 117.070 117.070 118.437 -1.367 RESID 175 (C): HA 4.327 4.327 4.245 0.082 RESID 175 (C): C 176.541 176.541 176.724 -0.183 RESID 175 (C): CA 64.437 64.437 61.757 2.680 RESID 175 (C): CB 27.255 27.255 26.467 0.788 RESID 175 (C): H 8.649 8.649 8.406 0.243 RESID 176 (L): N 125.264 125.264 120.866 4.398 RESID 176 (L): HA 4.080 4.080 3.913 0.167 RESID 176 (L): C 178.450 178.450 179.202 -0.752 RESID 176 (L): CA 57.862 57.862 57.352 0.510 RESID 176 (L): CB 41.893 41.893 41.106 0.787 RESID 176 (L): H 8.699 8.699 7.487 1.212 RESID 177 (E): N 118.260 118.260 119.983 -1.723 RESID 177 (E): HA 3.761 3.761 4.005 -0.244 RESID 177 (E): C 179.029 179.029 178.796 0.233 RESID 177 (E): CA 60.523 60.523 59.219 1.304 RESID 177 (E): CB 29.212 29.212 29.571 -0.359 RESID 177 (E): H 7.533 7.533 7.576 -0.043 RESID 178 (I): N 118.788 118.788 120.039 -1.251 RESID 178 (I): HA 3.677 3.677 3.767 -0.090 RESID 178 (I): C 177.785 177.785 178.138 -0.353 RESID 178 (I): CA 65.142 65.142 63.769 1.373 RESID 178 (I): CB 38.527 38.527 36.887 1.640 RESID 178 (I): H 7.384 7.384 7.624 -0.240 RESID 179 (L): N 123.577 123.577 121.546 2.031 RESID 179 (L): HA 3.700 3.700 4.206 -0.506 RESID 179 (L): C 178.129 178.129 179.316 -1.187 RESID 179 (L): CA 58.645 58.645 57.977 0.668 RESID 179 (L): CB 41.893 41.893 42.114 -0.221 RESID 179 (L): H 8.503 8.503 8.265 0.238 RESID 180 (M): N 113.171 113.171 114.314 -1.143 RESID 180 (M): HA 4.186 4.186 4.315 -0.129 RESID 180 (M): C 176.498 176.498 177.173 -0.675 RESID 180 (M): CA 55.905 55.905 57.732 -1.827 RESID 180 (M): CB 31.013 31.013 32.855 -1.842 RESID 180 (M): H 7.139 7.139 7.621 -0.482 RESID 181 (K): N 117.952 117.952 117.339 0.613 RESID 181 (K): HA 4.273 4.273 4.317 -0.044 RESID 181 (K): C 176.542 176.542 177.421 -0.879 RESID 181 (K): CA 58.723 58.723 57.618 1.105 RESID 181 (K): CB 34.927 34.927 33.412 1.515 RESID 181 (K): H 7.665 7.665 7.452 0.213 RESID 182 (D): N 116.827 116.827 116.634 0.193 RESID 182 (D): HA 4.920 4.920 4.864 0.056 RESID 182 (D): C 177.485 177.485 175.284 2.201 RESID 182 (D): CA 54.887 54.887 53.786 1.101 RESID 182 (D): CB 44.790 44.790 43.626 1.164 RESID 182 (D): H 9.191 9.191 7.813 1.378 RESID 183 (G): N 110.358 110.358 107.031 3.327 RESID 183 (G): C 173.410 173.410 174.635 -1.225 RESID 183 (G): CA 44.641 44.641 44.461 0.180 RESID 183 (G): H 7.745 7.745 7.423 0.322 RESID 184 (L): N 118.796 118.796 117.545 1.251 RESID 184 (L): HA 3.700 3.700 4.177 -0.477 RESID 184 (L): C 177.506 177.506 177.906 -0.400 RESID 184 (L): CA 58.410 58.410 57.667 0.743 RESID 184 (L): CB 42.206 42.206 40.816 1.390 RESID 184 (L): H 8.381 8.381 8.496 -0.115 RESID 185 (T): N 115.421 115.421 112.527 2.894 RESID 185 (T): HA 3.819 3.819 4.007 -0.188 RESID 185 (T): C 176.520 176.520 176.643 -0.123 RESID 185 (T): CA 67.021 67.021 65.755 1.266 RESID 185 (T): CB 68.351 68.351 68.085 0.266 RESID 185 (T): H 8.336 8.336 8.190 0.146 RESID 186 (K): N 120.202 120.202 121.501 -1.299 RESID 186 (K): HA 3.958 3.958 4.136 -0.178 RESID 186 (K): C 179.329 179.329 178.634 0.695 RESID 186 (K): CA 59.547 59.547 58.738 0.809 RESID 186 (K): CB 32.343 32.343 31.692 0.651 RESID 186 (K): H 8.237 8.237 7.571 0.666 RESID 187 (A): N 121.889 121.889 122.361 -0.472 RESID 187 (A): HA 3.913 3.913 4.029 -0.116 RESID 187 (A): C 178.772 178.772 180.036 -1.264 RESID 187 (A): CA 55.905 55.905 55.189 0.716 RESID 187 (A): CB 19.584 19.584 17.946 1.638 RESID 187 (A): H 7.566 7.566 7.456 0.110 RESID 188 (Q): N 117.952 117.952 118.530 -0.578 RESID 188 (Q): HA 3.809 3.809 4.049 -0.240 RESID 188 (Q): C 176.863 176.863 178.542 -1.679 RESID 188 (Q): CA 59.036 59.036 59.169 -0.133 RESID 188 (Q): CB 29.056 29.056 28.203 0.852 RESID 188 (Q): H 9.125 9.125 8.436 0.689 RESID 189 (N): N 117.100 117.100 116.987 0.113 RESID 189 (N): HA 4.426 4.426 4.426 0.000 RESID 189 (N): C 177.463 177.463 177.314 0.149 RESID 189 (N): CA 55.670 55.670 56.031 -0.361 RESID 189 (N): CB 37.979 37.979 38.573 -0.594 RESID 189 (N): H 8.275 8.275 7.909 0.366 RESID 190 (R): N 117.389 117.389 119.326 -1.937 RESID 190 (R): HA 4.495 4.495 4.215 0.280 RESID 190 (R): C 178.428 178.428 179.408 -0.980 RESID 190 (R): CA 59.036 59.036 58.305 0.731 RESID 190 (R): CB 29.760 29.760 30.160 -0.400 RESID 190 (R): H 7.230 7.230 7.983 -0.753 RESID 191 (L): N 122.155 122.155 121.968 0.187 RESID 191 (L): HA 4.140 4.140 4.186 -0.046 RESID 191 (L): C 179.373 179.373 178.878 0.495 RESID 191 (L): CA 58.645 58.645 57.458 1.188 RESID 191 (L): CB 41.502 41.502 42.161 -0.659 RESID 191 (L): H 8.624 8.624 8.730 -0.106 RESID 192 (H): N 113.452 113.452 114.474 -1.022 RESID 192 (H): HA 5.091 5.091 4.588 0.503 RESID 192 (H): C 177.163 177.163 175.830 1.333 RESID 192 (H): CA 57.001 57.001 58.145 -1.144 RESID 192 (H): CB 28.351 28.351 30.042 -1.691 RESID 192 (H): H 9.017 9.017 8.260 0.757 RESID 193 (T): N 110.077 110.077 111.809 -1.732 RESID 193 (T): HA 4.499 4.499 4.451 0.048 RESID 193 (T): C 174.053 174.053 173.737 0.316 RESID 193 (T): CA 62.011 62.011 61.952 0.059 RESID 193 (T): CB 69.995 69.995 69.924 0.072 RESID 193 (T): H 7.632 7.632 7.409 0.223 RESID 194 (F): N 124.702 124.702 125.705 -1.003 RESID 194 (F): HA 4.449 4.449 4.627 -0.178 RESID 194 (F): C 175.640 175.640 173.326 2.314 RESID 194 (F): CA 59.271 59.271 57.090 2.182 RESID 194 (F): CB 39.858 39.858 40.335 -0.477 RESID 194 (F): H 7.722 7.722 7.696 0.026 RESID 195 (K): N 128.639 128.639 126.432 2.207 RESID 195 (K): HA 4.195 4.195 5.303 -1.108 RESID 195 (K): C 174.032 174.032 174.229 -0.197 RESID 195 (K): CA 56.453 56.453 53.722 2.731 RESID 195 (K): CB 34.927 34.927 35.694 -0.767 RESID 195 (K): H 7.615 7.615 7.790 -0.175 RESID 196 (A): N 129.483 129.483 126.312 3.171 RESID 196 (A): HA 4.279 4.279 4.600 -0.321 RESID 196 (A): C 175.619 175.619 176.165 -0.546 RESID 196 (A): CA 52.148 52.148 51.382 0.766 RESID 196 (A): CB 20.602 20.602 19.567 1.036 RESID 196 (A): H 8.324 8.324 8.212 0.112 N HA C CA CB H RESID 3 (S): -2.901 -0.237 -1.057 -0.869 0.101 -0.563 RESID 4 (Q): 2.442 -0.273 0.651 -0.148 -0.364 0.315 RESID 5 (P): ----- -0.155 0.279 2.350 0.110 ----- RESID 6 (I): -6.350 -0.039 -1.463 -3.107 1.431 -0.598 RESID 7 (K): -3.147 -0.059 0.070 -0.021 3.121 0.107 RESID 8 (L): 8.423 -0.268 -2.771 -0.188 -0.305 0.252 RESID 9 (L): 10.917 -0.119 -1.482 0.355 0.014 -0.164 RESID 10 (V): 8.902 0.033 -1.100 -0.472 1.622 0.153 RESID 11 (G): 2.529 ----- -2.099 1.588 ----- 0.186 RESID 12 (L): -5.595 -0.447 0.673 1.503 -2.537 -0.779 RESID 13 (A): -3.357 -0.167 2.455 1.928 3.716 0.204 RESID 14 (N): -0.874 -0.690 -0.508 0.314 2.119 0.635 RESID 17 (P): ----- 0.144 1.161 0.603 -0.221 ----- RESID 18 (E): 2.987 -0.019 0.669 0.370 -0.629 1.389 RESID 19 (Y): 0.018 -1.231 0.306 1.938 1.222 -0.072 RESID 20 (A): 1.592 0.059 0.557 2.756 1.256 -0.389 RESID 21 (K): -2.458 0.477 -0.008 -2.253 0.068 1.195 RESID 22 (T): -2.980 0.022 0.779 1.723 0.582 0.624 RESID 23 (R): -1.045 0.391 -0.595 2.966 1.465 -0.286 RESID 24 (H): -2.086 -0.580 -0.953 -1.639 0.567 -0.173 RESID 25 (N): -2.523 0.047 -0.355 -0.713 0.263 0.160 RESID 26 (A): -3.609 0.774 -0.641 -1.053 0.211 -0.625 RESID 27 (G): -4.561 ----- 0.747 0.459 ----- 0.988 RESID 28 (A): -0.955 -0.085 0.955 1.667 -0.407 -0.426 RESID 29 (W): -2.611 0.376 1.895 -2.637 -1.402 -0.904 RESID 30 (V): 1.010 -0.304 -0.947 0.769 1.128 -0.408 RESID 31 (V): -3.185 -0.406 -0.824 0.761 0.669 -0.228 RESID 32 (E): -1.995 -0.123 1.035 0.356 0.666 1.442 RESID 33 (E): 0.008 0.553 -0.996 -0.163 -0.262 0.486 RESID 34 (L): 1.018 0.057 -0.008 0.790 0.653 0.314 RESID 35 (A): -2.120 -0.043 -0.519 0.660 -1.008 0.432 RESID 36 (R): 1.553 -0.057 3.577 1.159 0.275 0.390 RESID 37 (I): 0.340 -0.174 -0.427 0.621 0.326 0.958 RESID 38 (H): 0.692 -0.248 -0.896 1.490 -0.419 -0.062 RESID 39 (N): -0.364 -0.048 0.523 0.659 0.303 -0.059 RESID 40 (V): 0.805 -0.137 -0.608 0.919 0.321 0.907 RESID 41 (T): 1.245 -0.067 0.319 -0.567 0.921 0.145 RESID 42 (L): -0.957 0.015 -0.221 0.373 0.835 0.209 RESID 43 (K): -4.349 -0.201 0.962 0.905 1.389 0.393 RESID 44 (N): 4.829 -0.849 -0.375 3.009 -1.163 0.359 RESID 45 (E): 7.496 -0.405 -1.959 0.724 1.145 0.377 RESID 46 (P): ----- -0.524 -1.299 0.198 0.231 ----- RESID 47 (K): -0.798 -0.546 -2.435 -0.427 -0.627 0.207 RESID 48 (F): -0.159 0.138 -3.281 -2.262 -0.470 0.197 RESID 49 (F): -10.249 -0.270 1.584 -0.262 -1.164 -1.583 RESID 50 (G): 30.078 ----- -0.933 1.873 ----- -0.840 RESID 51 (L): -1.225 -0.220 0.969 -1.679 0.551 0.694 RESID 52 (T): -5.179 -0.069 0.819 -1.462 0.975 -0.102 RESID 53 (G): -5.628 ----- 0.143 -0.175 ----- -1.175 RESID 54 (R): -3.462 0.152 -1.972 0.479 2.350 -0.018 RESID 55 (L): -3.482 -0.041 -1.475 0.267 0.990 -0.281 RESID 56 (L): -4.889 0.587 0.294 -1.111 1.753 -0.279 RESID 57 (I): 2.764 0.063 -0.051 0.731 0.186 0.076 RESID 58 (N): 3.298 0.055 0.510 -1.094 0.101 0.411 RESID 59 (S): -6.329 -0.630 -1.273 1.685 -3.024 0.168 RESID 60 (Q): -2.041 0.056 0.153 -0.452 -0.172 0.559 RESID 61 (E): -0.947 0.138 -0.168 0.327 1.708 0.035 RESID 62 (L): 3.217 -0.362 -0.959 0.468 1.443 0.007 RESID 63 (R): 0.517 -0.160 0.106 0.758 -0.067 -1.482 RESID 64 (V): -12.864 0.450 0.602 -2.017 -0.365 -0.856 RESID 65 (L): -8.013 -0.014 -0.118 0.120 1.224 -0.361 RESID 66 (I): 0.554 -0.058 0.500 1.656 0.317 0.100 RESID 67 (P): ----- -0.096 0.284 0.429 1.208 ----- RESID 68 (T): -2.549 0.347 -1.271 -4.894 -1.229 1.648 RESID 69 (T): -7.873 -0.539 2.859 -0.348 2.646 -1.081 RESID 70 (F): -12.980 -0.037 3.353 2.711 0.187 -0.473 RESID 71 (M): 2.656 -0.315 1.981 0.908 -1.459 0.981 RESID 72 (N): -0.003 -0.442 -3.193 -0.883 -2.232 0.624 RESID 73 (L): -2.538 0.539 -0.223 -1.528 1.621 -0.270 RESID 74 (S): -2.755 -0.042 -1.286 1.113 3.384 -0.485 RESID 75 (G): -0.353 ----- -0.967 1.730 ----- 1.267 RESID 76 (K): -2.326 -0.034 0.342 0.222 0.978 0.199 RESID 77 (A): -0.979 0.004 -2.108 -0.114 2.192 -1.010 RESID 78 (I): -2.833 -0.511 -0.393 1.600 1.437 -0.203 RESID 79 (A): -5.511 0.124 0.212 -0.299 0.483 0.147 RESID 80 (A): -1.726 0.141 1.264 0.851 0.115 -0.048 RESID 81 (L): -0.212 0.098 1.113 1.994 1.299 0.767 RESID 82 (A): 1.464 1.916 1.423 1.804 -0.445 0.599 RESID 83 (N): -3.816 0.192 1.138 0.362 -0.073 1.024 RESID 84 (F): 4.318 -0.473 0.343 3.062 1.751 0.332 RESID 85 (Y): -3.698 -0.284 -1.933 2.592 1.369 0.767 RESID 86 (Q): 2.541 0.132 -0.340 0.277 -0.005 -0.096 RESID 87 (I): 3.956 -0.145 -0.597 0.819 1.944 0.755 RESID 88 (K): 2.631 -0.316 ----- -1.267 -0.624 0.396 RESID 89 (P): ----- -0.139 -1.660 0.710 -0.221 ----- RESID 90 (E): -3.826 -0.179 -0.958 1.562 0.207 0.918 RESID 91 (E): -3.051 0.750 -1.111 -1.869 0.908 -0.055 RESID 92 (I): 0.359 0.063 -1.207 0.175 4.133 0.622 RESID 93 (M): -3.321 -0.293 -1.147 -1.125 1.007 0.926 RESID 94 (V): 2.372 -0.451 0.572 1.194 -1.095 0.268 RESID 95 (A): 4.387 -0.203 -0.180 -0.086 -1.746 0.739 RESID 96 (H): -0.615 0.315 -1.809 -1.170 -0.108 0.688 RESID 97 (D): -3.611 0.169 2.625 -0.303 -0.145 2.014 RESID 98 (E): 5.175 0.444 -1.165 -1.352 -0.375 1.273 RESID 99 (L): 10.488 0.099 1.172 1.532 2.573 -0.010 RESID 100 (D): -5.891 0.127 -0.655 -0.781 -0.290 1.007 RESID 101 (L): -0.728 -0.086 -1.933 -0.143 1.265 0.074 RESID 103 (P): ----- 0.055 1.268 -0.070 0.481 ----- RESID 104 (G): 0.898 ----- -0.732 0.755 ----- 1.146 RESID 105 (V): 2.127 -0.425 1.121 0.849 -0.556 0.316 RESID 106 (A): 4.090 -0.054 -1.033 1.220 1.717 1.281 RESID 107 (K): -6.765 0.407 1.830 -0.570 3.001 0.086 RESID 108 (F): -1.609 1.162 3.513 -0.220 0.020 3.143 RESID 109 (K): -4.214 0.103 -0.558 2.168 3.172 0.978 RESID 110 (Q): 0.363 0.499 0.091 0.966 -0.234 0.321 RESID 111 (G): -1.185 ----- -1.247 0.386 ----- -0.171 RESID 112 (G): -7.648 ----- 1.604 -0.709 ----- -0.387 RESID 113 (G): -4.208 ----- 1.704 0.129 ----- 0.157 RESID 114 (H): -3.018 -0.287 ----- 0.824 1.315 -0.176 RESID 115 (G): -0.402 ----- 0.387 2.587 ----- -0.475 RESID 116 (G): 3.448 ----- 0.096 -1.139 ----- 3.085 RESID 117 (H): 6.697 -0.205 3.212 2.930 -0.354 0.295 RESID 118 (N): ----- 0.117 2.043 0.523 0.220 ----- RESID 119 (G): 5.731 ----- 1.198 0.716 ----- 2.623 RESID 120 (L): 4.514 -0.291 0.149 1.479 1.653 0.395 RESID 121 (K): 0.316 -0.356 0.024 3.177 1.529 1.198 RESID 122 (D): -1.577 0.219 0.170 0.317 2.903 -1.139 RESID 123 (T): 3.474 -0.156 -1.821 3.555 -0.571 0.075 RESID 124 (I): -3.334 0.891 1.095 0.784 2.254 0.832 RESID 125 (S): -3.979 0.070 2.471 0.098 0.300 -0.905 RESID 126 (K): 0.254 0.040 1.452 0.845 -0.590 0.939 RESID 127 (L): 2.031 0.094 -0.806 -0.083 -2.091 0.235 RESID 128 (G): -1.965 ----- 5.175 1.298 ----- -0.147 RESID 129 (N): -6.787 -0.375 0.429 2.111 -1.376 -0.325 RESID 131 (K): ----- -0.014 2.436 0.739 0.422 ----- RESID 132 (E): -0.481 -0.435 -0.654 1.300 -2.134 0.372 RESID 133 (F): -4.541 0.206 3.419 -0.601 1.048 -1.033 RESID 134 (Y): -2.460 -0.061 0.761 2.202 1.645 0.649 RESID 135 (R): -0.656 0.412 0.446 -0.299 -1.573 1.265 RESID 136 (L): 5.958 -0.725 -2.552 1.240 -2.423 -0.636 RESID 137 (R): 3.931 -1.642 -1.024 0.916 -1.084 0.333 RESID 138 (L): 2.033 -0.490 -1.011 0.438 -1.176 0.053 RESID 139 (G): 1.691 ----- -0.268 3.364 ----- -0.551 RESID 140 (I): -7.548 0.142 3.226 0.271 2.315 0.414 RESID 141 (G): 8.407 ----- -5.097 1.726 ----- 1.697 RESID 142 (H): -3.679 -0.638 2.339 1.109 3.852 -0.466 RESID 143 (P): ----- 0.043 0.639 -0.079 1.925 ----- RESID 144 (G): -4.681 ----- -0.762 0.409 ----- -0.051 RESID 145 (H): -4.748 -0.271 0.055 1.916 3.434 -1.431 RESID 146 (K): ----- 0.226 0.857 0.282 0.160 ----- RESID 147 (D): 6.856 0.050 0.513 0.989 -0.016 2.208 RESID 148 (K): -3.632 -0.052 -0.454 1.262 2.197 0.128 RESID 149 (V): 3.041 -0.326 -0.525 2.901 1.490 0.034 RESID 150 (A): 0.062 -0.023 0.625 1.394 -0.576 0.470 RESID 151 (G): -3.327 ----- 0.662 -0.553 ----- 0.665 RESID 152 (Y): 3.548 -0.089 1.275 3.458 2.645 1.113 RESID 153 (V): -6.449 0.190 0.128 -0.077 -1.060 0.546 RESID 154 (L): 6.303 0.025 -0.731 1.024 -0.444 -0.312 RESID 155 (G): -1.124 ----- -1.767 -0.360 ----- -0.215 RESID 156 (K): -2.377 0.513 -0.074 -1.202 1.674 -0.274 RESID 157 (A): 0.482 -0.051 0.074 0.665 -0.784 1.513 RESID 158 (P): ----- 0.025 -0.330 -0.087 -0.083 ----- RESID 159 (A): -0.391 0.006 0.034 1.287 0.348 -0.119 RESID 160 (K): 0.109 0.121 1.269 -0.161 -0.271 0.438 RESID 161 (E): 0.378 -0.021 -0.041 0.902 1.271 -0.603 RESID 162 (Q): 1.873 -0.333 -1.364 -0.279 -0.071 0.623 RESID 163 (E): -2.140 0.003 1.434 0.602 0.978 -0.353 RESID 164 (C): 1.253 -0.225 0.224 2.056 -0.409 -0.456 RESID 165 (L): -0.831 0.136 0.836 0.967 0.377 0.895 RESID 166 (D): 0.123 -0.194 1.008 -0.140 -1.238 0.590 RESID 167 (A): 0.576 0.173 1.445 -0.216 0.199 0.183 RESID 168 (A): 1.093 -0.421 1.099 0.796 -0.440 0.621 RESID 169 (V): 5.823 -0.215 -0.021 1.250 -0.076 1.601 RESID 170 (D): -0.883 -0.084 0.537 0.002 -0.469 0.501 RESID 171 (E): 0.980 0.383 0.192 -0.853 -0.488 -0.425 RESID 172 (S): 3.444 -0.320 -0.961 2.397 -0.170 0.639 RESID 173 (V): 4.309 -0.384 1.405 2.779 0.537 0.838 RESID 174 (R): -1.583 -0.111 2.464 1.755 0.655 0.087 RESID 175 (C): -1.367 0.082 -0.183 2.680 0.788 0.243 RESID 176 (L): 4.398 0.167 -0.752 0.510 0.787 1.212 RESID 177 (E): -1.723 -0.244 0.233 1.304 -0.359 -0.043 RESID 178 (I): -1.251 -0.090 -0.353 1.373 1.640 -0.240 RESID 179 (L): 2.031 -0.506 -1.187 0.668 -0.221 0.238 RESID 180 (M): -1.143 -0.129 -0.675 -1.827 -1.842 -0.482 RESID 181 (K): 0.613 -0.044 -0.879 1.105 1.515 0.213 RESID 182 (D): 0.193 0.056 2.201 1.101 1.164 1.378 RESID 183 (G): 3.327 ----- -1.225 0.180 ----- 0.322 RESID 184 (L): 1.251 -0.477 -0.400 0.743 1.390 -0.115 RESID 185 (T): 2.894 -0.188 -0.123 1.266 0.266 0.146 RESID 186 (K): -1.299 -0.178 0.695 0.809 0.651 0.666 RESID 187 (A): -0.472 -0.116 -1.264 0.716 1.638 0.110 RESID 188 (Q): -0.578 -0.240 -1.679 -0.133 0.852 0.689 RESID 189 (N): 0.113 0.000 0.149 -0.361 -0.594 0.366 RESID 190 (R): -1.937 0.280 -0.980 0.731 -0.400 -0.753 RESID 191 (L): 0.187 -0.046 0.495 1.188 -0.659 -0.106 RESID 192 (H): -1.022 0.503 1.333 -1.144 -1.691 0.757 RESID 193 (T): -1.732 0.048 0.316 0.059 0.072 0.223 RESID 194 (F): -1.003 -0.178 2.314 2.182 -0.477 0.026 RESID 195 (K): 2.207 -1.108 -0.197 2.731 -0.767 -0.175 RESID 196 (A): 3.171 -0.321 -0.546 0.766 1.036 0.112 DATA CS_STAT_INFO N RMS: 4.508 ppm Count: 180 Average Difference: 0.261 +/- 4.513 ppm DATA CS_STAT_INFO HA RMS: 0.412 ppm Count: 210 Average Difference: 0.063 +/- 0.408 ppm DATA CS_STAT_INFO C RMS: 1.411 ppm Count: 189 Average Difference: -0.082 +/- 1.412 ppm DATA CS_STAT_INFO CA RMS: 1.413 ppm Count: 191 Average Difference: -0.556 +/- 1.302 ppm DATA CS_STAT_INFO CB RMS: 1.375 ppm Count: 172 Average Difference: -0.441 +/- 1.306 ppm DATA CS_STAT_INFO HN RMS: 0.793 ppm Count: 180 Average Difference: -0.260 +/- 0.751 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 2 (V): N 122.420 122.420 120.189 2.231 RESID 2 (V): HA 4.167 4.167 4.415 -0.248 RESID 2 (V): C 175.919 175.919 175.521 0.398 RESID 2 (V): CA 62.167 62.167 61.857 0.310 RESID 2 (V): CB 33.109 33.109 32.485 0.624 RESID 2 (V): H 8.260 8.260 7.989 0.271 RESID 3 (S): N 119.915 119.915 120.394 -0.479 RESID 3 (S): HA 4.134 4.134 4.421 -0.287 RESID 3 (S): C 173.731 173.731 174.722 -0.991 RESID 3 (S): CA 58.253 58.253 59.604 -1.351 RESID 3 (S): CB 63.811 63.811 63.759 0.052 RESID 3 (S): H 8.381 8.381 8.662 -0.281 RESID 4 (Q): N 123.810 123.810 120.736 3.074 RESID 4 (Q): HA 4.469 4.469 4.747 -0.278 RESID 4 (Q): C 174.067 174.067 173.729 0.338 RESID 4 (Q): CA 53.478 53.478 53.280 0.198 RESID 4 (Q): CB 29.394 29.394 29.101 0.293 RESID 4 (Q): H 8.412 8.412 8.207 0.205 RESID 5 (P): HA 4.346 4.346 4.361 -0.015 RESID 5 (P): C 176.242 176.242 176.300 -0.058 RESID 5 (P): CA 64.328 64.328 62.180 2.148 RESID 5 (P): CB 32.547 32.547 32.273 0.274 RESID 6 (I): N 114.232 114.232 118.473 -4.241 RESID 6 (I): HA 4.171 4.171 3.976 0.195 RESID 6 (I): C 175.577 175.577 175.454 0.123 RESID 6 (I): CA 59.036 59.036 62.640 -3.604 RESID 6 (I): CB 38.684 38.684 38.462 0.222 RESID 6 (I): H 7.745 7.745 8.286 -0.541 RESID 7 (K): N 121.791 121.791 126.597 -4.806 RESID 7 (K): HA 4.488 4.488 4.450 0.038 RESID 7 (K): C 175.898 175.898 176.249 -0.351 RESID 7 (K): CA 56.766 56.766 57.067 -0.301 RESID 7 (K): CB 37.281 37.281 34.130 3.151 RESID 7 (K): H 9.462 9.462 8.431 1.031 RESID 8 (L): N 122.642 122.642 118.277 4.365 RESID 8 (L): HA 5.187 5.187 5.325 -0.138 RESID 8 (L): C 171.543 171.543 174.096 -2.553 RESID 8 (L): CA 53.219 53.219 53.421 -0.202 RESID 8 (L): CB 45.875 45.875 45.953 -0.078 RESID 8 (L): H 7.532 7.532 7.330 0.202 RESID 9 (L): N 128.904 128.904 123.098 5.806 RESID 9 (L): HA 5.551 5.551 5.605 -0.054 RESID 9 (L): C 173.410 173.410 174.675 -1.265 RESID 9 (L): CA 53.063 53.063 51.894 1.169 RESID 9 (L): CB 45.563 45.563 44.220 1.343 RESID 9 (L): H 8.900 8.900 9.188 -0.288 RESID 10 (V): N 126.431 126.431 116.609 9.822 RESID 10 (V): HA 5.344 5.344 5.308 0.036 RESID 10 (V): C 174.353 174.353 175.228 -0.875 RESID 10 (V): CA 58.880 58.880 59.227 -0.347 RESID 10 (V): CB 35.250 35.250 34.217 1.033 RESID 10 (V): H 9.246 9.246 9.075 0.171 RESID 11 (G): N 115.421 115.421 110.689 4.732 RESID 11 (G): C 170.943 170.943 172.876 -1.933 RESID 11 (G): CA 45.172 45.172 43.766 1.406 RESID 11 (G): H 8.738 8.738 8.723 0.015 RESID 12 (L): N 119.415 119.415 125.064 -5.649 RESID 12 (L): HA 4.216 4.216 4.588 -0.372 RESID 12 (L): C 176.498 176.498 175.459 1.039 RESID 12 (L): CA 55.749 55.749 54.409 1.340 RESID 12 (L): CB 40.328 40.328 42.438 -2.110 RESID 12 (L): H 7.423 7.423 8.899 -1.476 RESID 13 (A): N 121.608 121.608 124.610 -3.002 RESID 13 (A): HA 4.368 4.368 4.657 -0.289 RESID 13 (A): C 177.463 177.463 175.611 1.852 RESID 13 (A): CA 52.774 52.774 50.889 1.885 RESID 13 (A): CB 25.641 25.641 21.662 3.979 RESID 13 (A): H 8.627 8.627 8.417 0.210 RESID 14 (N): N 116.827 116.827 118.004 -1.177 RESID 14 (N): HA 4.404 4.404 5.110 -0.706 RESID 14 (N): C 173.431 173.431 173.383 0.048 RESID 14 (N): CA 51.052 51.052 51.169 -0.117 RESID 14 (N): CB 40.484 40.484 39.366 1.118 RESID 14 (N): H 8.896 8.896 8.468 0.428 RESID 17 (P): HA 4.357 4.357 4.302 0.055 RESID 17 (P): C 179.073 179.073 177.812 1.261 RESID 17 (P): CA 65.172 65.172 64.492 0.680 RESID 17 (P): CB 31.874 31.874 32.056 -0.182 RESID 18 (E): N 118.514 118.514 117.044 1.470 RESID 18 (E): HA 4.054 4.054 4.032 0.022 RESID 18 (E): C 177.807 177.807 177.291 0.516 RESID 18 (E): CA 58.801 58.801 58.578 0.223 RESID 18 (E): CB 28.429 28.429 29.017 -0.588 RESID 18 (E): H 9.729 9.729 8.721 1.008 RESID 19 (Y): N 115.421 115.421 115.446 -0.025 RESID 19 (Y): HA 3.427 3.427 4.797 -1.370 RESID 19 (Y): C 177.549 177.549 177.113 0.436 RESID 19 (Y): CA 58.332 58.332 57.941 0.391 RESID 19 (Y): CB 39.701 39.701 39.108 0.593 RESID 19 (Y): H 7.268 7.268 7.754 -0.486 RESID 20 (A): N 123.858 123.858 123.026 0.832 RESID 20 (A): HA 4.429 4.429 4.450 -0.021 RESID 20 (A): C 178.365 178.365 177.664 0.701 RESID 20 (A): CA 55.983 55.983 54.052 1.931 RESID 20 (A): CB 19.741 19.741 18.406 1.335 RESID 20 (A): H 7.245 7.245 7.500 -0.255 RESID 21 (K): N 114.577 114.577 115.552 -0.975 RESID 21 (K): HA 4.783 4.783 4.224 0.559 RESID 21 (K): C 176.541 176.541 176.257 0.284 RESID 21 (K): CA 54.414 54.414 56.344 -1.930 RESID 21 (K): CB 32.109 32.109 32.295 -0.186 RESID 21 (K): H 8.894 8.894 7.940 0.954 RESID 22 (T): N 111.202 111.202 117.496 -6.294 RESID 22 (T): HA 4.495 4.495 4.520 -0.025 RESID 22 (T): C 175.277 175.277 174.898 0.379 RESID 22 (T): CA 61.306 61.306 62.597 -1.291 RESID 22 (T): CB 72.109 72.109 70.299 1.810 RESID 22 (T): H 7.927 7.927 7.832 0.095 RESID 23 (R): N 119.639 119.639 124.951 -5.312 RESID 23 (R): HA 4.508 4.508 4.050 0.458 RESID 23 (R): C 177.142 177.142 176.984 0.158 RESID 23 (R): CA 60.993 60.993 57.578 3.415 RESID 23 (R): CB 31.874 31.874 30.192 1.682 RESID 23 (R): H 8.245 8.245 8.669 -0.424 RESID 24 (H): N 115.140 115.140 114.929 0.211 RESID 24 (H): HA 3.928 3.928 4.447 -0.519 RESID 24 (H): C 173.109 173.109 175.830 -2.721 RESID 24 (H): CA 53.870 53.870 57.377 -3.507 RESID 24 (H): CB 29.003 29.003 29.473 -0.470 RESID 24 (H): H 8.245 8.245 8.210 0.035 RESID 25 (N): N 115.140 115.140 118.380 -3.240 RESID 25 (N): HA 4.761 4.761 4.572 0.189 RESID 25 (N): C 175.234 175.234 174.816 0.418 RESID 25 (N): CA 52.148 52.148 51.775 0.373 RESID 25 (N): CB 38.214 38.214 37.626 0.588 RESID 25 (N): H 7.661 7.661 8.044 -0.383 RESID 26 (A): N 120.764 120.764 122.539 -1.775 RESID 26 (A): HA 4.757 4.757 4.221 0.536 RESID 26 (A): C 178.428 178.428 178.485 -0.057 RESID 26 (A): CA 54.496 54.496 54.220 0.276 RESID 26 (A): CB 18.410 18.410 19.335 -0.926 RESID 26 (A): H 7.148 7.148 7.536 -0.388 RESID 27 (G): N 100.254 100.254 105.537 -5.283 RESID 27 (G): C 176.520 176.520 175.835 0.685 RESID 27 (G): CA 46.981 46.981 46.822 0.159 RESID 27 (G): H 8.957 8.957 7.915 1.042 RESID 28 (A): N 123.296 123.296 123.129 0.167 RESID 28 (A): HA 4.190 4.190 4.281 -0.091 RESID 28 (A): C 179.373 179.373 178.097 1.276 RESID 28 (A): CA 55.592 55.592 53.345 2.247 RESID 28 (A): CB 18.332 18.332 18.473 -0.141 RESID 28 (A): H 7.090 7.090 8.184 -1.094 RESID 29 (W): N 117.952 117.952 120.868 -2.916 RESID 29 (W): HA 4.717 4.717 4.399 0.318 RESID 29 (W): C 179.973 179.973 177.953 2.020 RESID 29 (W): CA 57.862 57.862 60.046 -2.184 RESID 29 (W): CB 29.056 29.056 30.470 -1.414 RESID 29 (W): H 7.649 7.649 7.741 -0.092 RESID 30 (V): N 116.082 116.082 115.148 0.934 RESID 30 (V): HA 3.556 3.556 3.757 -0.201 RESID 30 (V): C 176.542 176.542 177.066 -0.524 RESID 30 (V): CA 66.160 66.160 65.525 0.635 RESID 30 (V): CB 32.030 32.030 31.013 1.017 RESID 30 (V): H 7.263 7.263 7.547 -0.284 RESID 31 (V): N 118.514 118.514 122.207 -3.693 RESID 31 (V): HA 3.260 3.260 3.522 -0.262 RESID 31 (V): C 177.142 177.142 177.732 -0.590 RESID 31 (V): CA 67.647 67.647 67.313 0.334 RESID 31 (V): CB 31.639 31.639 31.399 0.240 RESID 31 (V): H 6.912 6.912 7.182 -0.270 RESID 32 (E): N 117.882 117.882 119.079 -1.197 RESID 32 (E): HA 3.791 3.791 3.931 -0.140 RESID 32 (E): C 179.715 179.715 178.658 1.057 RESID 32 (E): CA 60.054 60.054 59.241 0.813 RESID 32 (E): CB 30.073 30.073 29.336 0.737 RESID 32 (E): H 9.069 9.069 7.817 1.252 RESID 33 (E): N 120.202 120.202 120.846 -0.644 RESID 33 (E): HA 4.504 4.504 3.947 0.557 RESID 33 (E): C 177.807 177.807 178.752 -0.945 RESID 33 (E): CA 58.488 58.488 58.839 -0.351 RESID 33 (E): CB 28.977 28.977 29.057 -0.080 RESID 33 (E): H 7.967 7.967 7.430 0.537 RESID 34 (L): N 121.046 121.046 119.815 1.231 RESID 34 (L): HA 4.023 4.023 3.959 0.064 RESID 34 (L): C 178.429 178.429 178.903 -0.474 RESID 34 (L): CA 58.422 58.422 57.823 0.599 RESID 34 (L): CB 42.441 42.441 41.537 0.904 RESID 34 (L): H 8.297 8.297 7.723 0.574 RESID 35 (A): N 118.233 118.233 121.175 -2.942 RESID 35 (A): HA 3.867 3.867 3.910 -0.043 RESID 35 (A): C 178.729 178.729 178.987 -0.258 RESID 35 (A): CA 55.670 55.670 55.214 0.456 RESID 35 (A): CB 17.157 17.157 18.047 -0.890 RESID 35 (A): H 8.450 8.450 8.079 0.371 RESID 36 (R): N 118.796 118.796 118.546 0.250 RESID 36 (R): HA 4.040 4.040 4.073 -0.033 RESID 36 (R): C 181.217 181.217 178.406 2.811 RESID 36 (R): CA 59.819 59.819 59.006 0.813 RESID 36 (R): CB 30.543 30.543 30.438 0.105 RESID 36 (R): H 8.063 8.063 7.722 0.341 RESID 37 (I): N 119.077 119.077 118.020 1.057 RESID 37 (I): HA 3.751 3.751 3.958 -0.207 RESID 37 (I): C 177.443 177.443 177.809 -0.366 RESID 37 (I): CA 64.359 64.359 63.397 0.963 RESID 37 (I): CB 38.214 38.214 37.796 0.418 RESID 37 (I): H 8.420 8.420 8.079 0.341 RESID 38 (H): N 116.546 116.546 116.587 -0.041 RESID 38 (H): HA 4.399 4.399 4.598 -0.199 RESID 38 (H): C 173.452 173.452 174.695 -1.243 RESID 38 (H): CA 57.236 57.236 56.207 1.029 RESID 38 (H): CB 30.699 30.699 32.233 -1.534 RESID 38 (H): H 7.635 7.635 7.796 -0.161 RESID 39 (N): N 117.108 117.108 118.066 -0.958 RESID 39 (N): HA 4.352 4.352 4.476 -0.124 RESID 39 (N): C 174.310 174.310 174.190 0.120 RESID 39 (N): CA 54.653 54.653 53.942 0.711 RESID 39 (N): CB 37.353 37.353 37.280 0.073 RESID 39 (N): H 7.942 7.942 7.999 -0.057 RESID 40 (V): N 119.921 119.921 118.397 1.524 RESID 40 (V): HA 4.216 4.216 4.117 0.099 RESID 40 (V): C 175.361 175.361 175.891 -0.530 RESID 40 (V): CA 61.776 61.776 62.909 -1.133 RESID 40 (V): CB 34.222 34.222 33.122 1.100 RESID 40 (V): H 8.578 8.578 7.680 0.898 RESID 41 (T): N 123.878 123.878 122.530 1.348 RESID 41 (T): HA 4.231 4.231 4.328 -0.097 RESID 41 (T): C 174.033 174.033 174.361 -0.328 RESID 41 (T): CA 61.776 61.776 62.090 -0.314 RESID 41 (T): CB 69.525 69.525 68.682 0.843 RESID 41 (T): H 8.617 8.617 8.324 0.293 RESID 42 (L): N 128.639 128.639 128.123 0.516 RESID 42 (L): HA 4.337 4.337 4.435 -0.098 RESID 42 (L): C 175.919 175.919 177.064 -1.145 RESID 42 (L): CA 54.809 54.809 54.597 0.212 RESID 42 (L): CB 41.893 41.893 40.881 1.012 RESID 42 (L): H 8.783 8.783 8.572 0.211 RESID 43 (K): N 122.452 122.452 124.397 -1.945 RESID 43 (K): HA 4.589 4.589 4.658 -0.069 RESID 43 (K): C 175.619 175.619 174.974 0.645 RESID 43 (K): CA 54.496 54.496 54.856 -0.360 RESID 43 (K): CB 35.944 35.944 35.153 0.791 RESID 43 (K): H 8.738 8.738 9.061 -0.323 RESID 44 (N): N 123.014 123.014 123.163 -0.149 RESID 44 (N): HA 4.580 4.580 4.911 -0.331 RESID 44 (N): C 174.718 174.718 175.227 -0.509 RESID 44 (N): CA 54.484 54.484 52.893 1.591 RESID 44 (N): CB 38.840 38.840 39.391 -0.551 RESID 44 (N): H 8.906 8.906 8.808 0.098 RESID 45 (E): N 128.921 128.921 122.936 5.985 RESID 45 (E): HA 4.374 4.374 4.761 -0.387 RESID 45 (E): C 173.731 173.731 175.170 -1.439 RESID 45 (E): CA 53.244 53.244 53.146 0.098 RESID 45 (E): CB 31.639 31.639 30.186 1.453 RESID 45 (E): H 8.675 8.675 8.847 -0.172 RESID 46 (P): HA 3.988 3.988 4.265 -0.277 RESID 46 (P): C 175.298 175.298 177.208 -1.910 RESID 46 (P): CA 64.985 64.985 64.436 0.548 RESID 46 (P): CB 32.030 32.030 31.762 0.268 RESID 47 (K): N 115.793 115.793 117.170 -1.377 RESID 47 (K): HA 3.518 3.518 3.967 -0.449 RESID 47 (K): C 174.998 174.998 177.681 -2.683 RESID 47 (K): CA 57.862 57.862 58.097 -0.235 RESID 47 (K): CB 31.561 31.561 31.133 0.428 RESID 47 (K): H 8.239 8.239 8.183 0.056 RESID 48 (F): N 114.577 114.577 114.474 0.103 RESID 48 (F): HA 4.890 4.890 4.645 0.245 RESID 48 (F): C 172.810 172.810 175.610 -2.800 RESID 48 (F): CA 53.870 53.870 56.537 -2.667 RESID 48 (F): CB 39.701 39.701 39.709 -0.008 RESID 48 (F): H 7.398 7.398 7.039 0.359 RESID 49 (F): N 110.358 110.358 116.994 -6.636 RESID 49 (F): HA 3.852 3.852 4.108 -0.256 RESID 49 (F): C 175.298 175.298 173.550 1.748 RESID 49 (F): CA 58.019 58.019 58.940 -0.921 RESID 49 (F): CB 36.431 36.431 38.450 -2.019 RESID 49 (F): H 6.923 6.923 8.154 -1.231 RESID 50 (G): N 136.915 136.915 104.106 32.809 RESID 50 (G): C 170.643 170.643 171.908 -1.265 RESID 50 (G): CA 47.138 47.138 43.603 3.535 RESID 50 (G): H 6.836 6.836 7.582 -0.746 RESID 51 (L): N 119.282 119.282 122.050 -2.768 RESID 51 (L): HA 4.837 4.837 4.782 0.055 RESID 51 (L): C 177.164 177.164 175.291 1.873 RESID 51 (L): CA 53.087 53.087 54.242 -1.155 RESID 51 (L): CB 44.163 44.163 44.057 0.106 RESID 51 (L): H 8.692 8.692 8.505 0.187 RESID 52 (T): N 112.608 112.608 122.424 -9.816 RESID 52 (T): HA 5.529 5.529 5.628 -0.099 RESID 52 (T): C 173.732 173.732 172.957 0.775 RESID 52 (T): CA 59.036 59.036 59.437 -0.401 RESID 52 (T): CB 72.578 72.578 71.191 1.387 RESID 52 (T): H 9.230 9.230 9.235 -0.005 RESID 53 (G): N 105.858 105.858 110.057 -4.199 RESID 53 (G): C 171.545 171.545 171.414 0.131 RESID 53 (G): CA 45.024 45.024 45.157 -0.133 RESID 53 (G): H 7.881 7.881 8.939 -1.058 RESID 54 (R): N 122.128 122.128 125.338 -3.210 RESID 54 (R): HA 4.861 4.861 4.447 0.414 RESID 54 (R): C 172.767 172.767 174.584 -1.817 RESID 54 (R): CA 55.749 55.749 55.582 0.167 RESID 54 (R): CB 32.813 32.813 29.958 2.855 RESID 54 (R): H 8.627 8.627 8.639 -0.012 RESID 55 (L): N 125.264 125.264 126.516 -1.252 RESID 55 (L): HA 4.584 4.584 4.404 0.180 RESID 55 (L): C 174.011 174.011 175.437 -1.426 RESID 55 (L): CA 54.105 54.105 52.989 1.116 RESID 55 (L): CB 44.242 44.242 43.360 0.882 RESID 55 (L): H 8.968 8.968 8.750 0.218 RESID 56 (L): N 123.577 123.577 123.743 -0.166 RESID 56 (L): HA 5.020 5.020 4.820 0.200 RESID 56 (L): C 176.263 176.263 175.556 0.707 RESID 56 (L): CA 53.688 53.688 53.773 -0.085 RESID 56 (L): CB 43.694 43.694 43.803 -0.109 RESID 56 (L): H 8.405 8.405 7.529 0.876 RESID 57 (I): N 123.748 123.748 126.474 -2.726 RESID 57 (I): HA 4.210 4.210 4.350 -0.140 RESID 57 (I): C 175.655 175.655 175.225 0.430 RESID 57 (I): CA 60.132 60.132 60.214 -0.082 RESID 57 (I): CB 40.484 40.484 40.534 -0.050 RESID 57 (I): H 8.617 8.617 8.966 -0.349 RESID 58 (N): N 127.486 127.486 125.418 2.068 RESID 58 (N): HA 4.322 4.322 4.287 0.035 RESID 58 (N): C 174.976 174.976 174.756 0.220 RESID 58 (N): CA 54.766 54.766 55.865 -1.099 RESID 58 (N): CB 37.745 37.745 37.813 -0.068 RESID 58 (N): H 9.489 9.489 9.091 0.398 RESID 59 (S): N 106.702 106.702 115.756 -9.054 RESID 59 (S): HA 3.833 3.833 4.628 -0.795 RESID 59 (S): C 172.510 172.510 172.577 -0.067 RESID 59 (S): CA 60.445 60.445 58.436 2.009 RESID 59 (S): CB 62.246 62.246 65.269 -3.023 RESID 59 (S): H 8.664 8.664 8.298 0.366 RESID 60 (Q): N 120.764 120.764 121.201 -0.437 RESID 60 (Q): HA 4.490 4.490 4.609 -0.119 RESID 60 (Q): C 174.310 174.310 173.455 0.855 RESID 60 (Q): CA 54.183 54.183 53.954 0.229 RESID 60 (Q): CB 31.169 31.169 32.281 -1.111 RESID 60 (Q): H 7.925 7.925 8.016 -0.091 RESID 61 (E): N 122.452 122.452 124.151 -1.699 RESID 61 (E): HA 4.626 4.626 4.743 -0.117 RESID 61 (E): C 174.932 174.932 175.395 -0.463 RESID 61 (E): CA 55.827 55.827 55.386 0.441 RESID 61 (E): CB 31.639 31.639 30.283 1.356 RESID 61 (E): H 8.613 8.613 8.604 0.009 RESID 62 (L): N 129.483 129.483 125.128 4.355 RESID 62 (L): HA 4.483 4.483 4.806 -0.323 RESID 62 (L): C 175.276 175.276 176.414 -1.138 RESID 62 (L): CA 53.713 53.713 53.175 0.538 RESID 62 (L): CB 45.416 45.416 42.919 2.497 RESID 62 (L): H 9.131 9.131 8.897 0.234 RESID 63 (R): N 125.546 125.546 123.932 1.614 RESID 63 (R): HA 4.884 4.884 5.094 -0.210 RESID 63 (R): C 174.998 174.998 174.807 0.191 RESID 63 (R): CA 55.983 55.983 55.385 0.598 RESID 63 (R): CB 31.013 31.013 31.696 -0.683 RESID 63 (R): H 7.802 7.802 9.056 -1.254 RESID 64 (V): N 112.608 112.608 124.185 -11.577 RESID 64 (V): HA 5.840 5.840 5.385 0.455 RESID 64 (V): C 174.353 174.353 173.819 0.534 RESID 64 (V): CA 57.784 57.784 59.621 -1.837 RESID 64 (V): CB 34.927 34.927 35.568 -0.641 RESID 64 (V): H 8.199 8.199 8.927 -0.728 RESID 65 (L): N 122.279 122.279 129.661 -7.382 RESID 65 (L): HA 5.526 5.526 5.596 -0.070 RESID 65 (L): C 174.353 174.353 174.268 0.085 RESID 65 (L): CA 53.557 53.557 53.462 0.096 RESID 65 (L): CB 47.686 47.686 46.631 1.055 RESID 65 (L): H 8.163 8.163 8.458 -0.295 RESID 66 (I): N 126.952 126.952 125.179 1.773 RESID 66 (I): HA 5.122 5.122 5.263 -0.141 RESID 66 (I): C 173.817 173.817 173.283 0.534 RESID 66 (I): CA 58.567 58.567 56.910 1.657 RESID 66 (I): CB 41.815 41.815 42.198 -0.383 RESID 66 (I): H 9.131 9.131 9.057 0.074 RESID 67 (P): HA 4.508 4.508 4.811 -0.303 RESID 67 (P): C 177.786 177.786 177.311 0.475 RESID 67 (P): CA 63.203 63.203 62.374 0.829 RESID 67 (P): CB 33.109 33.109 31.797 1.312 RESID 68 (T): N 115.421 115.421 116.034 -0.613 RESID 68 (T): HA 4.370 4.370 4.271 0.099 RESID 68 (T): C 174.054 174.054 175.607 -1.553 RESID 68 (T): CA 60.445 60.445 64.975 -4.529 RESID 68 (T): CB 67.177 67.177 68.866 -1.689 RESID 68 (T): H 9.645 9.645 8.254 1.391 RESID 69 (T): N 110.954 110.954 120.642 -9.688 RESID 69 (T): HA 4.065 4.065 4.305 -0.240 RESID 69 (T): C 177.184 177.184 174.229 2.955 RESID 69 (T): CA 62.011 62.011 63.147 -1.136 RESID 69 (T): CB 71.013 71.013 68.141 2.872 RESID 69 (T): H 7.063 7.063 8.229 -1.166 RESID 70 (F): N 111.483 111.483 122.925 -11.442 RESID 70 (F): HA 4.256 4.256 4.482 -0.226 RESID 70 (F): C 179.029 179.029 175.131 3.898 RESID 70 (F): CA 62.559 62.559 58.151 4.408 RESID 70 (F): CB 38.371 38.371 38.094 0.277 RESID 70 (F): H 8.033 8.033 8.003 0.030 RESID 71 (M): N 121.809 121.809 117.678 4.131 RESID 71 (M): HA 4.055 4.055 4.086 -0.031 RESID 71 (M): C 179.372 179.372 177.509 1.863 RESID 71 (M): CA 58.488 58.488 58.352 0.136 RESID 71 (M): CB 31.036 31.036 32.995 -1.958 RESID 71 (M): H 8.671 8.671 7.603 1.068 RESID 72 (N): N 115.648 115.648 117.847 -2.199 RESID 72 (N): HA 4.157 4.157 4.763 -0.606 RESID 72 (N): C 173.454 173.454 176.874 -3.420 RESID 72 (N): CA 54.809 54.809 55.511 -0.703 RESID 72 (N): CB 36.805 36.805 38.913 -2.108 RESID 72 (N): H 8.817 8.817 8.070 0.747 RESID 73 (L): N 119.077 119.077 118.776 0.301 RESID 73 (L): HA 4.973 4.973 4.388 0.585 RESID 73 (L): C 177.485 177.485 178.179 -0.694 RESID 73 (L): CA 53.870 53.870 55.194 -1.324 RESID 73 (L): CB 43.537 43.537 41.461 2.076 RESID 73 (L): H 7.362 7.362 8.062 -0.700 RESID 74 (S): N 114.067 114.067 117.294 -3.227 RESID 74 (S): HA 4.084 4.084 4.347 -0.263 RESID 74 (S): C 175.640 175.640 176.335 -0.695 RESID 74 (S): CA 63.498 63.498 61.316 2.182 RESID 74 (S): CB 66.081 66.081 62.922 3.159 RESID 74 (S): H 7.499 7.499 8.114 -0.615 RESID 75 (G): N 107.827 107.827 109.064 -1.237 RESID 75 (G): C 174.954 174.954 176.072 -1.118 RESID 75 (G): CA 47.999 47.999 46.486 1.512 RESID 75 (G): H 10.017 10.017 8.437 1.580 RESID 76 (K): N 120.250 120.250 121.478 -1.228 RESID 76 (K): HA 3.973 3.973 4.003 -0.030 RESID 76 (K): C 179.051 179.051 178.229 0.822 RESID 76 (K): CA 59.271 59.271 59.529 -0.258 RESID 76 (K): CB 32.813 32.813 32.331 0.481 RESID 76 (K): H 7.975 7.975 7.582 0.393 RESID 77 (A): N 121.046 121.046 121.843 -0.797 RESID 77 (A): HA 4.438 4.438 4.362 0.076 RESID 77 (A): C 177.463 177.463 179.572 -2.109 RESID 77 (A): CA 54.966 54.966 55.075 -0.109 RESID 77 (A): CB 20.758 20.758 18.512 2.246 RESID 77 (A): H 6.824 6.824 7.529 -0.705 RESID 78 (I): N 115.422 115.422 117.956 -2.534 RESID 78 (I): HA 3.122 3.122 3.652 -0.530 RESID 78 (I): C 177.163 177.163 177.652 -0.489 RESID 78 (I): CA 65.846 65.846 64.414 1.432 RESID 78 (I): CB 39.154 39.154 37.561 1.593 RESID 78 (I): H 7.124 7.124 7.333 -0.209 RESID 79 (A): N 117.952 117.952 123.778 -5.826 RESID 79 (A): HA 3.936 3.936 3.875 0.061 RESID 79 (A): C 179.329 179.329 179.192 0.137 RESID 79 (A): CA 55.044 55.044 55.368 -0.324 RESID 79 (A): CB 18.410 18.410 17.954 0.456 RESID 79 (A): H 8.644 8.644 8.181 0.463 RESID 80 (A): N 118.796 118.796 120.365 -1.569 RESID 80 (A): HA 4.307 4.307 4.207 0.100 RESID 80 (A): C 180.616 180.616 179.483 1.133 RESID 80 (A): CA 55.592 55.592 54.751 0.841 RESID 80 (A): CB 18.723 18.723 18.525 0.198 RESID 80 (A): H 7.442 7.442 7.581 -0.139 RESID 81 (L): N 119.878 119.878 120.831 -0.953 RESID 81 (L): HA 3.604 3.604 3.874 -0.270 RESID 81 (L): C 178.750 178.750 178.554 0.196 RESID 81 (L): CA 59.271 59.271 57.752 1.519 RESID 81 (L): CB 42.598 42.598 41.330 1.268 RESID 81 (L): H 7.953 7.953 7.433 0.520 RESID 82 (A): N 120.764 120.764 119.727 1.037 RESID 82 (A): HA 3.883 3.883 3.944 -0.061 RESID 82 (A): C 180.273 180.273 179.503 0.770 RESID 82 (A): CA 56.140 56.140 55.161 0.979 RESID 82 (A): CB 17.236 17.236 18.025 -0.789 RESID 82 (A): H 8.906 8.906 8.462 0.444 RESID 83 (N): N 113.733 113.733 118.109 -4.376 RESID 83 (N): HA 4.526 4.526 4.527 -0.001 RESID 83 (N): C 178.085 178.085 177.625 0.460 RESID 83 (N): CA 55.827 55.827 56.209 -0.382 RESID 83 (N): CB 38.371 38.371 38.930 -0.559 RESID 83 (N): H 8.644 8.644 7.737 0.907 RESID 84 (F): N 121.327 121.327 118.353 2.974 RESID 84 (F): HA 4.061 4.061 4.441 -0.380 RESID 84 (F): C 177.164 177.164 176.928 0.236 RESID 84 (F): CA 62.089 62.089 59.646 2.443 RESID 84 (F): CB 40.406 40.406 38.783 1.623 RESID 84 (F): H 7.621 7.621 8.354 -0.733 RESID 85 (Y): N 112.890 112.890 117.134 -4.244 RESID 85 (Y): HA 4.507 4.507 3.996 0.511 RESID 85 (Y): C 173.732 173.732 174.850 -1.118 RESID 85 (Y): CA 59.193 59.193 59.224 -0.031 RESID 85 (Y): CB 38.919 38.919 37.804 1.115 RESID 85 (Y): H 7.578 7.578 7.230 0.348 RESID 86 (Q): N 117.671 117.671 114.274 3.397 RESID 86 (Q): HA 3.943 3.943 3.954 -0.011 RESID 86 (Q): C 174.675 174.675 174.763 -0.088 RESID 86 (Q): CA 57.236 57.236 56.541 0.695 RESID 86 (Q): CB 25.846 25.846 26.475 -0.629 RESID 86 (Q): H 7.691 7.691 7.323 0.368 RESID 87 (I): N 122.171 122.171 118.772 3.399 RESID 87 (I): HA 3.997 3.997 4.148 -0.151 RESID 87 (I): C 175.597 175.597 175.950 -0.353 RESID 87 (I): CA 61.619 61.619 58.755 2.864 RESID 87 (I): CB 40.484 40.484 37.831 2.653 RESID 87 (I): H 8.786 8.786 7.550 1.236 RESID 88 (K): N 128.639 128.639 127.482 1.157 RESID 88 (K): HA 3.921 3.921 4.522 -0.601 RESID 88 (K): CA 54.887 54.887 54.748 0.140 RESID 88 (K): CB 31.639 31.639 32.050 -0.411 RESID 88 (K): H 8.957 8.957 8.296 0.661 RESID 89 (P): HA 4.020 4.020 4.183 -0.163 RESID 89 (P): C 176.542 176.542 177.621 -1.079 RESID 89 (P): CA 66.297 66.297 65.529 0.768 RESID 89 (P): CB 31.703 31.703 31.648 0.055 RESID 90 (E): N 111.202 111.202 115.421 -4.219 RESID 90 (E): HA 4.308 4.308 4.250 0.058 RESID 90 (E): C 176.241 176.241 177.381 -1.140 RESID 90 (E): CA 59.036 59.036 58.458 0.578 RESID 90 (E): CB 28.508 28.508 28.851 -0.343 RESID 90 (E): H 9.328 9.328 8.321 1.007 RESID 91 (E): N 116.265 116.265 117.158 -0.893 RESID 91 (E): HA 4.932 4.932 4.705 0.227 RESID 91 (E): C 175.254 175.254 175.000 0.254 RESID 91 (E): CA 54.653 54.653 55.395 -0.742 RESID 91 (E): CB 30.856 30.856 31.072 -0.216 RESID 91 (E): H 8.101 8.101 8.261 -0.160 RESID 92 (I): N 122.683 122.683 120.779 1.904 RESID 92 (I): HA 4.234 4.234 5.082 -0.848 RESID 92 (I): C 173.710 173.710 174.394 -0.684 RESID 92 (I): CA 60.837 60.837 58.984 1.853 RESID 92 (I): CB 40.171 40.171 40.352 -0.181 RESID 92 (I): H 8.042 8.042 7.546 0.496 RESID 93 (M): N 125.264 125.264 126.603 -1.339 RESID 93 (M): HA 5.215 5.215 5.503 -0.288 RESID 93 (M): C 173.454 173.454 174.004 -0.550 RESID 93 (M): CA 53.322 53.322 53.821 -0.499 RESID 93 (M): CB 36.570 36.570 37.163 -0.594 RESID 93 (M): H 9.187 9.187 8.117 1.070 RESID 94 (V): N 128.639 128.639 123.479 5.160 RESID 94 (V): HA 4.598 4.598 5.264 -0.666 RESID 94 (V): C 174.675 174.675 174.074 0.601 RESID 94 (V): CA 61.306 61.306 60.064 1.242 RESID 94 (V): CB 33.518 33.518 35.647 -2.129 RESID 94 (V): H 9.406 9.406 8.490 0.916 RESID 95 (A): N 132.577 132.577 126.871 5.706 RESID 95 (A): HA 5.735 5.735 5.610 0.125 RESID 95 (A): C 175.640 175.640 175.622 0.018 RESID 95 (A): CA 50.191 50.191 49.999 0.192 RESID 95 (A): CB 20.210 20.210 22.060 -1.850 RESID 95 (A): H 10.008 10.008 9.135 0.873 RESID 96 (H): N 119.077 119.077 119.207 -0.130 RESID 96 (H): HA 5.347 5.347 5.034 0.313 RESID 96 (H): C 171.543 171.543 173.280 -1.737 RESID 96 (H): CA 53.870 53.870 54.766 -0.896 RESID 96 (H): CB 32.578 32.578 32.641 -0.063 RESID 96 (H): H 8.972 8.972 8.183 0.789 RESID 97 (D): N 115.983 115.983 120.113 -4.130 RESID 97 (D): HA 4.695 4.695 4.500 0.195 RESID 97 (D): C 178.064 178.064 175.152 2.912 RESID 97 (D): CA 53.635 53.635 53.638 -0.003 RESID 97 (D): CB 40.249 40.249 40.403 -0.154 RESID 97 (D): H 10.517 10.517 8.493 2.024 RESID 98 (E): N 127.233 127.233 123.652 3.581 RESID 98 (E): HA 5.155 5.155 4.639 0.516 RESID 98 (E): C 174.932 174.932 176.585 -1.653 RESID 98 (E): CA 53.635 53.635 55.060 -1.425 RESID 98 (E): CB 33.439 33.439 33.050 0.390 RESID 98 (E): H 9.194 9.194 7.822 1.372 RESID 99 (L): N 132.858 132.858 121.983 10.875 RESID 99 (L): HA 4.626 4.626 4.451 0.175 RESID 99 (L): C 178.128 178.128 177.247 0.881 RESID 99 (L): CA 57.001 57.001 56.093 0.908 RESID 99 (L): CB 44.555 44.555 41.959 2.596 RESID 99 (L): H 8.692 8.692 8.624 0.068 RESID 100 (D): N 113.733 113.733 119.660 -5.927 RESID 100 (D): HA 4.611 4.611 4.528 0.083 RESID 100 (D): C 175.276 175.276 176.602 -1.326 RESID 100 (D): CA 54.966 54.966 55.468 -0.502 RESID 100 (D): CB 40.876 40.876 41.123 -0.247 RESID 100 (D): H 9.191 9.191 8.209 0.982 RESID 101 (L): N 119.932 119.932 121.811 -1.879 RESID 101 (L): HA 4.801 4.801 4.757 0.044 RESID 101 (L): C 172.522 172.522 174.277 -1.755 RESID 101 (L): CA 51.365 51.365 52.155 -0.790 RESID 101 (L): CB 45.338 45.338 42.809 2.529 RESID 101 (L): H 7.427 7.427 7.287 0.140 RESID 103 (P): HA 4.481 4.481 4.498 -0.017 RESID 103 (P): C 178.429 178.429 177.439 0.990 RESID 103 (P): CA 62.922 62.922 63.246 -0.324 RESID 103 (P): CB 31.422 31.422 31.520 -0.098 RESID 104 (G): N 113.733 113.733 112.482 1.251 RESID 104 (G): C 172.144 172.144 174.063 -1.919 RESID 104 (G): CA 45.964 45.964 44.912 1.052 RESID 104 (G): H 9.826 9.826 8.544 1.282 RESID 105 (V): N 116.265 116.265 117.150 -0.885 RESID 105 (V): HA 4.704 4.704 5.439 -0.735 RESID 105 (V): C 174.654 174.654 173.958 0.696 RESID 105 (V): CA 60.523 60.523 58.924 1.599 RESID 105 (V): CB 34.927 34.927 33.907 1.020 RESID 105 (V): H 7.518 7.518 7.294 0.224 RESID 106 (A): N 129.764 129.764 122.205 7.559 RESID 106 (A): HA 5.415 5.415 5.447 -0.032 RESID 106 (A): C 174.954 174.954 175.892 -0.938 RESID 106 (A): CA 51.521 51.521 50.458 1.063 RESID 106 (A): CB 23.733 23.733 22.727 1.006 RESID 106 (A): H 9.484 9.484 8.473 1.011 RESID 107 (K): N 113.733 113.733 119.809 -6.076 RESID 107 (K): HA 4.921 4.921 5.011 -0.090 RESID 107 (K): C 176.262 176.262 174.571 1.691 RESID 107 (K): CA 54.574 54.574 54.946 -0.372 RESID 107 (K): CB 39.623 39.623 37.168 2.455 RESID 107 (K): H 8.184 8.184 8.321 -0.137 RESID 108 (F): N 122.733 122.733 125.899 -3.166 RESID 108 (F): HA 6.021 6.021 4.579 1.442 RESID 108 (F): C 177.828 177.828 174.529 3.299 RESID 108 (F): CA 56.688 56.688 58.324 -1.636 RESID 108 (F): CB 42.128 42.128 40.861 1.267 RESID 108 (F): H 11.610 11.610 8.815 2.795 RESID 109 (K): N 122.733 122.733 125.729 -2.996 RESID 109 (K): HA 4.603 4.603 4.402 0.201 RESID 109 (K): C 173.152 173.152 173.669 -0.517 RESID 109 (K): CA 56.218 56.218 54.774 1.444 RESID 109 (K): CB 38.449 38.449 35.067 3.382 RESID 109 (K): H 9.275 9.275 7.536 1.739 RESID 110 (Q): N 126.952 126.952 125.569 1.383 RESID 110 (Q): HA 4.126 4.126 4.343 -0.217 RESID 110 (Q): C 175.040 175.040 175.392 -0.352 RESID 110 (Q): CA 55.891 55.891 54.975 0.916 RESID 110 (Q): CB 29.447 29.447 31.295 -1.848 RESID 110 (Q): H 8.910 8.910 8.618 0.292 RESID 111 (G): N 113.910 113.910 114.474 -0.564 RESID 111 (G): C 171.543 171.543 172.076 -0.533 RESID 111 (G): CA 44.633 44.633 44.597 0.036 RESID 111 (G): H 7.170 7.170 7.870 -0.700 RESID 112 (G): N 102.365 102.365 108.839 -6.474 RESID 112 (G): C 174.954 174.954 173.409 1.545 RESID 112 (G): CA 43.381 43.381 44.610 -1.229 RESID 112 (G): H 7.634 7.634 7.855 -0.221 RESID 113 (G): N 104.247 104.247 107.518 -3.271 RESID 113 (G): C 174.737 174.737 173.834 0.903 RESID 113 (G): CA 44.405 44.405 45.200 -0.795 RESID 113 (G): H 8.109 8.109 8.333 -0.224 RESID 114 (H): N 114.133 114.133 121.242 -7.109 RESID 114 (H): HA 4.521 4.521 4.501 0.020 RESID 114 (H): CA 55.197 55.197 55.999 -0.802 RESID 114 (H): CB 31.659 31.659 30.080 1.579 RESID 114 (H): H 7.472 7.472 8.554 -1.082 RESID 115 (G): N 111.756 111.756 112.894 -1.138 RESID 115 (G): C 175.298 175.298 174.488 0.810 RESID 115 (G): CA 46.908 46.908 44.359 2.549 RESID 115 (G): H 8.472 8.472 8.232 0.240 RESID 116 (G): N 112.890 112.890 109.804 3.086 RESID 116 (G): C 174.010 174.010 173.649 0.361 RESID 116 (G): CA 44.718 44.718 45.297 -0.579 RESID 116 (G): H 11.124 11.124 8.472 2.652 RESID 117 (H): N 124.702 124.702 120.027 4.675 RESID 117 (H): HA 4.534 4.534 4.757 -0.223 RESID 117 (H): C 177.485 177.485 174.259 3.226 RESID 117 (H): CA 57.152 57.152 54.489 2.663 RESID 117 (H): CB 32.422 32.422 33.377 -0.955 RESID 117 (H): H 8.275 8.275 7.853 0.422 RESID 118 (N): HA 4.353 4.353 4.437 -0.084 RESID 118 (N): C 178.751 178.751 177.222 1.529 RESID 118 (N): CA 56.610 56.610 56.537 0.073 RESID 118 (N): CB 38.214 38.214 38.746 -0.532 RESID 119 (G): N 112.608 112.608 108.435 4.173 RESID 119 (G): C 177.163 177.163 176.337 0.826 RESID 119 (G): CA 47.373 47.373 47.409 -0.036 RESID 119 (G): H 9.608 9.608 8.158 1.450 RESID 120 (L): N 125.827 125.827 122.203 3.624 RESID 120 (L): HA 3.973 3.973 4.179 -0.206 RESID 120 (L): C 178.729 178.729 179.214 -0.485 RESID 120 (L): CA 57.940 57.940 56.813 1.127 RESID 120 (L): CB 42.833 42.833 40.485 2.348 RESID 120 (L): H 8.199 8.199 7.850 0.349 RESID 121 (K): N 119.921 119.921 121.126 -1.205 RESID 121 (K): HA 3.681 3.681 4.032 -0.351 RESID 121 (K): C 178.708 178.708 179.278 -0.570 RESID 121 (K): CA 60.837 60.837 59.365 1.472 RESID 121 (K): CB 33.204 33.204 31.725 1.479 RESID 121 (K): H 8.760 8.760 8.183 0.577 RESID 122 (D): N 117.389 117.389 118.711 -1.322 RESID 122 (D): HA 4.550 4.550 4.517 0.033 RESID 122 (D): C 178.107 178.107 178.890 -0.783 RESID 122 (D): CA 58.175 58.175 57.300 0.875 RESID 122 (D): CB 43.694 43.694 40.657 3.037 RESID 122 (D): H 7.245 7.245 8.212 -0.967 RESID 123 (T): N 116.546 116.546 117.735 -1.189 RESID 123 (T): HA 3.830 3.830 3.905 -0.075 RESID 123 (T): C 174.696 174.696 176.519 -1.823 RESID 123 (T): CA 69.447 69.447 66.817 2.630 RESID 123 (T): CB 67.803 67.803 68.706 -0.903 RESID 123 (T): H 7.639 7.639 7.966 -0.327 RESID 124 (I): N 118.736 118.736 121.320 -2.584 RESID 124 (I): HA 4.393 4.393 3.840 0.553 RESID 124 (I): C 179.051 179.051 178.385 0.666 RESID 124 (I): CA 65.453 65.453 63.086 2.367 RESID 124 (I): CB 39.578 39.578 36.652 2.926 RESID 124 (I): H 8.078 8.078 8.001 0.077 RESID 125 (S): N 110.921 110.921 116.421 -5.500 RESID 125 (S): HA 4.177 4.177 4.149 0.028 RESID 125 (S): C 178.729 178.729 175.950 2.779 RESID 125 (S): CA 61.619 61.619 61.485 0.134 RESID 125 (S): CB 63.263 63.263 63.157 0.106 RESID 125 (S): H 7.397 7.397 8.171 -0.774 RESID 126 (K): N 119.572 119.572 119.842 -0.270 RESID 126 (K): HA 4.247 4.247 4.316 -0.069 RESID 126 (K): C 178.407 178.407 177.798 0.609 RESID 126 (K): CA 58.019 58.019 57.725 0.294 RESID 126 (K): CB 31.874 31.874 33.567 -1.693 RESID 126 (K): H 8.457 8.457 7.697 0.760 RESID 127 (L): N 119.633 119.633 117.394 2.239 RESID 127 (L): HA 4.565 4.565 4.684 -0.119 RESID 127 (L): C 176.542 176.542 177.665 -1.123 RESID 127 (L): CA 54.291 54.291 54.114 0.177 RESID 127 (L): CB 40.451 40.451 42.882 -2.430 RESID 127 (L): H 7.753 7.753 8.494 -0.741 RESID 128 (G): N 107.827 107.827 108.895 -1.068 RESID 128 (G): C 179.094 179.094 174.625 4.469 RESID 128 (G): CA 46.903 46.903 46.489 0.414 RESID 128 (G): H 7.773 7.773 7.714 0.059 RESID 129 (N): N 115.879 115.879 116.882 -1.003 RESID 129 (N): HA 4.352 4.352 4.710 -0.358 RESID 129 (N): C 175.028 175.028 175.350 -0.322 RESID 129 (N): CA 54.261 54.261 53.572 0.689 RESID 129 (N): CB 37.040 37.040 39.269 -2.229 RESID 129 (N): H 8.246 8.246 8.179 0.067 RESID 131 (K): HA 4.694 4.694 4.323 0.371 RESID 131 (K): C 178.450 178.450 175.981 2.469 RESID 131 (K): CA 56.554 56.554 56.594 -0.040 RESID 131 (K): CB 33.204 33.204 31.569 1.635 RESID 132 (E): N 119.297 119.297 118.841 0.456 RESID 132 (E): HA 3.873 3.873 4.215 -0.342 RESID 132 (E): C 175.318 175.318 176.109 -0.791 RESID 132 (E): CA 56.923 56.923 54.854 2.069 RESID 132 (E): CB 27.803 27.803 31.048 -3.245 RESID 132 (E): H 8.699 8.699 7.932 0.767 RESID 133 (F): N 114.296 114.296 119.466 -5.170 RESID 133 (F): HA 5.067 5.067 4.433 0.634 RESID 133 (F): C 177.785 177.785 174.457 3.328 RESID 133 (F): CA 55.201 55.201 57.145 -1.944 RESID 133 (F): CB 40.249 40.249 38.752 1.497 RESID 133 (F): H 6.669 6.669 7.498 -0.829 RESID 134 (Y): N 121.046 121.046 121.550 -0.504 RESID 134 (Y): HA 4.973 4.973 5.021 -0.048 RESID 134 (Y): C 176.219 176.219 175.986 0.233 RESID 134 (Y): CA 59.506 59.506 57.617 1.889 RESID 134 (Y): CB 41.658 41.658 39.738 1.920 RESID 134 (Y): H 9.230 9.230 7.911 1.319 RESID 135 (R): N 119.639 119.639 121.167 -1.528 RESID 135 (R): HA 5.908 5.908 5.327 0.581 RESID 135 (R): C 174.353 174.353 174.567 -0.214 RESID 135 (R): CA 54.758 54.758 55.318 -0.560 RESID 135 (R): CB 32.187 32.187 32.917 -0.730 RESID 135 (R): H 9.896 9.896 8.393 1.503 RESID 136 (L): N 126.108 126.108 119.987 6.121 RESID 136 (L): HA 4.858 4.858 5.113 -0.255 RESID 136 (L): C 173.131 173.131 176.176 -3.045 RESID 136 (L): CA 54.731 54.731 53.559 1.172 RESID 136 (L): CB 42.989 42.989 43.909 -0.920 RESID 136 (L): H 8.601 8.601 9.110 -0.509 RESID 137 (R): N 124.421 124.421 118.601 5.820 RESID 137 (R): HA 3.540 3.540 4.653 -1.113 RESID 137 (R): C 174.010 174.010 175.647 -1.637 RESID 137 (R): CA 54.484 54.484 54.478 0.006 RESID 137 (R): CB 32.265 32.265 32.312 -0.047 RESID 137 (R): H 9.230 9.230 8.994 0.236 RESID 138 (L): N 125.827 125.827 123.256 2.571 RESID 138 (L): HA 4.449 4.449 4.740 -0.291 RESID 138 (L): C 175.940 175.940 177.079 -1.139 RESID 138 (L): CA 53.870 53.870 53.487 0.383 RESID 138 (L): CB 41.580 41.580 43.694 -2.114 RESID 138 (L): H 8.640 8.640 7.892 0.748 RESID 139 (G): N 113.171 113.171 112.222 0.949 RESID 139 (G): C 174.353 174.353 174.569 -0.216 RESID 139 (G): CA 48.782 48.782 45.677 3.105 RESID 139 (G): H 8.578 8.578 9.202 -0.624 RESID 140 (I): N 112.046 112.046 120.208 -8.162 RESID 140 (I): HA 4.761 4.761 4.492 0.269 RESID 140 (I): C 178.707 178.707 175.428 3.279 RESID 140 (I): CA 60.837 60.837 59.006 1.831 RESID 140 (I): CB 42.050 42.050 38.535 3.515 RESID 140 (I): H 8.125 8.125 7.836 0.289 RESID 141 (G): N 116.265 116.265 109.788 6.477 RESID 141 (G): C 167.232 167.232 172.661 -5.429 RESID 141 (G): CA 45.416 45.416 44.334 1.082 RESID 141 (G): H 9.411 9.411 7.614 1.797 RESID 142 (H): N 113.452 113.452 120.766 -7.314 RESID 142 (H): HA 4.365 4.365 4.948 -0.583 RESID 142 (H): C 175.640 175.640 172.908 2.732 RESID 142 (H): CA 53.087 53.087 51.781 1.306 RESID 142 (H): CB 34.613 34.613 29.436 5.177 RESID 142 (H): H 7.578 7.578 8.076 -0.498 RESID 143 (P): HA 4.623 4.623 4.489 0.134 RESID 143 (P): C 176.842 176.842 177.177 -0.335 RESID 143 (P): CA 62.922 62.922 63.055 -0.133 RESID 143 (P): CB 32.828 32.828 32.442 0.386 RESID 144 (G): N 106.468 106.468 106.743 -0.275 RESID 144 (G): C 173.411 173.411 173.222 0.189 RESID 144 (G): CA 45.221 45.221 45.043 0.178 RESID 144 (G): H 8.133 8.133 8.341 -0.208 RESID 145 (H): N 117.271 117.271 123.201 -5.930 RESID 145 (H): HA 4.534 4.534 4.773 -0.239 RESID 145 (H): C 176.636 176.636 176.091 0.545 RESID 145 (H): CA 57.079 57.079 56.081 0.998 RESID 145 (H): CB 34.144 34.144 31.168 2.976 RESID 145 (H): H 7.067 7.067 8.750 -1.683 RESID 146 (K): HA 4.242 4.242 4.063 0.179 RESID 146 (K): C 178.429 178.429 178.378 0.051 RESID 146 (K): CA 59.547 59.547 58.914 0.633 RESID 146 (K): CB 32.266 32.266 32.466 -0.200 RESID 147 (D): N 122.171 122.171 120.111 2.060 RESID 147 (D): HA 4.637 4.637 4.435 0.202 RESID 147 (D): C 177.442 177.442 177.226 0.216 RESID 147 (D): CA 56.140 56.140 57.183 -1.043 RESID 147 (D): CB 40.093 40.093 40.886 -0.793 RESID 147 (D): H 10.805 10.805 8.845 1.960 RESID 148 (K): N 116.546 116.546 118.757 -2.211 RESID 148 (K): HA 4.514 4.514 4.511 0.003 RESID 148 (K): C 177.163 177.163 176.754 0.409 RESID 148 (K): CA 55.827 55.827 54.978 0.849 RESID 148 (K): CB 34.613 34.613 31.330 3.283 RESID 148 (K): H 7.775 7.775 7.705 0.070 RESID 149 (V): N 121.046 121.046 119.398 1.648 RESID 149 (V): HA 3.245 3.245 2.831 0.414 RESID 149 (V): C 176.241 176.241 176.629 -0.388 RESID 149 (V): CA 68.195 68.195 65.356 2.839 RESID 149 (V): CB 32.109 32.109 30.855 1.254 RESID 149 (V): H 7.366 7.366 7.252 0.114 RESID 150 (A): N 121.889 121.889 121.283 0.606 RESID 150 (A): HA 4.049 4.049 4.073 -0.024 RESID 150 (A): C 180.016 180.016 178.360 1.656 RESID 150 (A): CA 55.827 55.827 53.527 2.300 RESID 150 (A): CB 17.627 17.627 17.998 -0.371 RESID 150 (A): H 8.675 8.675 7.993 0.682 RESID 151 (G): N 102.202 102.202 104.977 -2.775 RESID 151 (G): C 175.919 175.919 176.250 -0.331 RESID 151 (G): CA 45.964 45.964 45.674 0.290 RESID 151 (G): H 8.366 8.366 7.662 0.704 RESID 152 (Y): N 123.296 123.296 121.537 1.759 RESID 152 (Y): HA 4.231 4.231 4.361 -0.130 RESID 152 (Y): C 179.694 179.694 178.071 1.623 RESID 152 (Y): CA 61.385 61.385 57.979 3.406 RESID 152 (Y): CB 40.484 40.484 37.534 2.950 RESID 152 (Y): H 7.942 7.942 7.025 0.917 RESID 153 (V): N 112.890 112.890 114.040 -1.150 RESID 153 (V): HA 4.028 4.028 3.940 0.088 RESID 153 (V): C 175.620 175.620 175.313 0.307 RESID 153 (V): CA 65.142 65.142 64.659 0.483 RESID 153 (V): CB 31.091 31.091 31.132 -0.041 RESID 153 (V): H 8.618 8.618 8.067 0.551 RESID 154 (L): N 117.108 117.108 111.806 5.302 RESID 154 (L): HA 4.717 4.717 4.804 -0.087 RESID 154 (L): C 175.297 175.297 175.962 -0.665 RESID 154 (L): CA 53.948 53.948 53.280 0.668 RESID 154 (L): CB 40.641 40.641 41.512 -0.871 RESID 154 (L): H 6.897 6.897 7.125 -0.228 RESID 155 (G): N 107.827 107.827 108.556 -0.729 RESID 155 (G): C 171.844 171.844 173.000 -1.156 RESID 155 (G): CA 43.615 43.615 43.999 -0.384 RESID 155 (G): H 7.351 7.351 7.708 -0.357 RESID 156 (K): N 118.233 118.233 121.228 -2.995 RESID 156 (K): HA 4.656 4.656 4.585 0.071 RESID 156 (K): C 176.541 176.541 176.838 -0.297 RESID 156 (K): CA 54.887 54.887 55.876 -0.989 RESID 156 (K): CB 33.518 33.518 32.473 1.045 RESID 156 (K): H 8.154 8.154 8.450 -0.296 RESID 157 (A): N 130.608 130.608 130.795 -0.187 RESID 157 (A): HA 4.394 4.394 4.584 -0.190 RESID 157 (A): C 175.876 175.876 175.441 0.435 RESID 157 (A): CA 50.895 50.895 49.685 1.210 RESID 157 (A): CB 17.784 17.784 18.192 -0.408 RESID 157 (A): H 9.777 9.777 8.381 1.396 RESID 158 (P): HA 4.516 4.516 4.379 0.137 RESID 158 (P): C 176.532 176.532 176.996 -0.464 RESID 158 (P): CA 62.167 62.167 62.550 -0.383 RESID 158 (P): CB 32.343 32.343 32.275 0.068 RESID 159 (A): N 123.733 123.733 124.736 -1.003 RESID 159 (A): HA 4.044 4.044 4.005 0.039 RESID 159 (A): C 179.706 179.706 179.682 0.024 RESID 159 (A): CA 56.766 56.766 55.388 1.378 RESID 159 (A): CB 18.879 18.879 18.723 0.156 RESID 159 (A): H 8.575 8.575 8.571 0.004 RESID 160 (K): N 116.796 116.796 115.889 0.907 RESID 160 (K): HA 4.157 4.157 4.248 -0.091 RESID 160 (K): C 179.115 179.115 177.997 1.118 RESID 160 (K): CA 58.958 58.958 58.420 0.538 RESID 160 (K): CB 31.561 31.561 32.207 -0.646 RESID 160 (K): H 8.883 8.883 8.280 0.603 RESID 161 (E): N 118.514 118.514 119.646 -1.132 RESID 161 (E): HA 4.114 4.114 4.170 -0.056 RESID 161 (E): C 178.707 178.707 178.236 0.471 RESID 161 (E): CA 59.349 59.349 58.277 1.072 RESID 161 (E): CB 31.247 31.247 29.716 1.531 RESID 161 (E): H 6.988 6.988 7.743 -0.755 RESID 162 (Q): N 120.202 120.202 118.641 1.561 RESID 162 (Q): HA 3.700 3.700 4.109 -0.409 RESID 162 (Q): C 177.184 177.184 178.105 -0.921 RESID 162 (Q): CA 58.019 58.019 57.913 0.106 RESID 162 (Q): CB 28.273 28.273 28.211 0.062 RESID 162 (Q): H 8.988 8.988 8.059 0.929 RESID 163 (E): N 117.952 117.952 119.424 -1.472 RESID 163 (E): HA 4.140 4.140 4.079 0.061 RESID 163 (E): C 180.273 180.273 178.721 1.552 RESID 163 (E): CA 59.897 59.897 59.592 0.305 RESID 163 (E): CB 29.760 29.760 29.237 0.523 RESID 163 (E): H 8.063 8.063 7.993 0.070 RESID 164 (C): N 118.796 118.796 115.289 3.507 RESID 164 (C): HA 4.140 4.140 4.363 -0.223 RESID 164 (C): C 176.562 176.562 176.531 0.031 RESID 164 (C): CA 63.420 63.420 61.162 2.258 RESID 164 (C): CB 26.316 26.316 26.659 -0.343 RESID 164 (C): H 7.306 7.306 7.880 -0.574 RESID 165 (L): N 121.327 121.327 124.567 -3.240 RESID 165 (L): HA 4.297 4.297 4.124 0.173 RESID 165 (L): C 179.029 179.029 178.093 0.936 RESID 165 (L): CA 58.410 58.410 58.240 0.170 RESID 165 (L): CB 42.285 42.285 41.825 0.460 RESID 165 (L): H 8.357 8.357 7.527 0.830 RESID 166 (D): N 119.358 119.358 119.597 -0.239 RESID 166 (D): HA 4.231 4.231 4.518 -0.287 RESID 166 (D): C 179.029 179.029 178.738 0.291 RESID 166 (D): CA 57.392 57.392 58.226 -0.834 RESID 166 (D): CB 39.701 39.701 40.711 -1.010 RESID 166 (D): H 9.169 9.169 8.077 1.092 RESID 167 (A): N 122.171 122.171 122.160 0.011 RESID 167 (A): HA 4.322 4.322 4.205 0.117 RESID 167 (A): C 180.616 180.616 179.514 1.102 RESID 167 (A): CA 54.966 54.966 55.211 -0.245 RESID 167 (A): CB 18.488 18.488 18.462 0.026 RESID 167 (A): H 7.745 7.745 7.875 -0.130 RESID 168 (A): N 122.452 122.452 121.739 0.713 RESID 168 (A): HA 4.064 4.064 4.165 -0.101 RESID 168 (A): C 180.917 180.917 180.069 0.848 RESID 168 (A): CA 55.435 55.435 54.849 0.586 RESID 168 (A): CB 17.705 17.705 18.523 -0.818 RESID 168 (A): H 8.164 8.164 8.109 0.055 RESID 169 (V): N 124.702 124.702 119.332 5.370 RESID 169 (V): HA 3.442 3.442 3.576 -0.134 RESID 169 (V): C 177.442 177.442 177.736 -0.294 RESID 169 (V): CA 67.725 67.725 66.436 1.289 RESID 169 (V): CB 31.639 31.639 30.793 0.846 RESID 169 (V): H 9.052 9.052 8.210 0.842 RESID 170 (D): N 119.358 119.358 119.651 -0.293 RESID 170 (D): HA 4.235 4.235 4.244 -0.009 RESID 170 (D): C 178.750 178.750 178.472 0.278 RESID 170 (D): CA 57.862 57.862 57.574 0.288 RESID 170 (D): CB 40.719 40.719 40.881 -0.162 RESID 170 (D): H 8.139 8.139 7.757 0.382 RESID 171 (E): N 119.639 119.639 118.166 1.473 RESID 171 (E): HA 4.142 4.142 4.020 0.122 RESID 171 (E): C 179.050 179.050 178.891 0.159 RESID 171 (E): CA 58.175 58.175 58.043 0.132 RESID 171 (E): CB 28.116 28.116 28.861 -0.745 RESID 171 (E): H 7.821 7.821 7.177 0.644 RESID 172 (S): N 119.251 119.251 115.973 3.278 RESID 172 (S): HA 3.818 3.818 4.183 -0.365 RESID 172 (S): C 175.919 175.919 176.139 -0.220 RESID 172 (S): CA 64.594 64.594 62.253 2.341 RESID 172 (S): CB 62.794 62.794 63.205 -0.411 RESID 172 (S): H 8.457 8.457 8.210 0.247 RESID 173 (V): N 121.889 121.889 115.880 6.009 RESID 173 (V): HA 3.462 3.462 3.977 -0.515 RESID 173 (V): C 178.407 178.407 176.846 1.561 RESID 173 (V): CA 67.803 67.803 63.834 3.969 RESID 173 (V): CB 31.404 31.404 31.186 0.218 RESID 173 (V): H 8.316 8.316 7.900 0.416 RESID 174 (R): N 118.796 118.796 120.891 -2.095 RESID 174 (R): HA 4.132 4.132 4.031 0.101 RESID 174 (R): C 180.938 180.938 178.443 2.495 RESID 174 (R): CA 59.506 59.506 59.356 0.150 RESID 174 (R): CB 30.073 30.073 30.294 -0.221 RESID 174 (R): H 7.669 7.669 7.273 0.396 RESID 175 (C): N 117.070 117.070 117.313 -0.243 RESID 175 (C): HA 4.327 4.327 4.237 0.090 RESID 175 (C): C 176.541 176.541 176.421 0.120 RESID 175 (C): CA 64.437 64.437 61.152 3.285 RESID 175 (C): CB 27.255 27.255 26.778 0.477 RESID 175 (C): H 8.649 8.649 8.065 0.584 RESID 176 (L): N 125.264 125.264 121.915 3.349 RESID 176 (L): HA 4.080 4.080 3.909 0.171 RESID 176 (L): C 178.450 178.450 179.081 -0.631 RESID 176 (L): CA 57.862 57.862 57.529 0.333 RESID 176 (L): CB 41.893 41.893 41.194 0.699 RESID 176 (L): H 8.699 8.699 7.754 0.945 RESID 177 (E): N 118.260 118.260 119.408 -1.148 RESID 177 (E): HA 3.761 3.761 3.969 -0.208 RESID 177 (E): C 179.029 179.029 178.704 0.325 RESID 177 (E): CA 60.523 60.523 59.266 1.257 RESID 177 (E): CB 29.212 29.212 29.609 -0.397 RESID 177 (E): H 7.533 7.533 7.534 -0.001 RESID 178 (I): N 118.788 118.788 119.290 -0.502 RESID 178 (I): HA 3.677 3.677 3.862 -0.185 RESID 178 (I): C 177.785 177.785 178.570 -0.785 RESID 178 (I): CA 65.142 65.142 62.880 2.262 RESID 178 (I): CB 38.527 38.527 36.920 1.607 RESID 178 (I): H 7.384 7.384 7.518 -0.134 RESID 179 (L): N 123.577 123.577 122.296 1.281 RESID 179 (L): HA 3.700 3.700 4.004 -0.304 RESID 179 (L): C 178.129 178.129 178.584 -0.455 RESID 179 (L): CA 58.645 58.645 58.000 0.645 RESID 179 (L): CB 41.893 41.893 42.195 -0.302 RESID 179 (L): H 8.503 8.503 8.084 0.419 RESID 180 (M): N 113.171 113.171 112.912 0.259 RESID 180 (M): HA 4.186 4.186 4.187 -0.001 RESID 180 (M): C 176.498 176.498 177.782 -1.284 RESID 180 (M): CA 55.905 55.905 58.130 -2.225 RESID 180 (M): CB 31.013 31.013 32.872 -1.859 RESID 180 (M): H 7.139 7.139 7.526 -0.387 RESID 181 (K): N 117.952 117.952 115.905 2.047 RESID 181 (K): HA 4.273 4.273 4.370 -0.097 RESID 181 (K): C 176.542 176.542 177.866 -1.324 RESID 181 (K): CA 58.723 58.723 57.489 1.234 RESID 181 (K): CB 34.927 34.927 33.407 1.520 RESID 181 (K): H 7.665 7.665 7.365 0.300 RESID 182 (D): N 116.827 116.827 118.559 -1.732 RESID 182 (D): HA 4.920 4.920 4.790 0.130 RESID 182 (D): C 177.485 177.485 175.269 2.216 RESID 182 (D): CA 54.887 54.887 54.935 -0.049 RESID 182 (D): CB 44.790 44.790 42.797 1.993 RESID 182 (D): H 9.191 9.191 8.237 0.954 RESID 183 (G): N 110.358 110.358 106.277 4.081 RESID 183 (G): C 173.410 173.410 174.669 -1.259 RESID 183 (G): CA 44.641 44.641 44.389 0.252 RESID 183 (G): H 7.745 7.745 7.420 0.325 RESID 184 (L): N 118.796 118.796 117.180 1.616 RESID 184 (L): HA 3.700 3.700 3.997 -0.297 RESID 184 (L): C 177.506 177.506 177.528 -0.022 RESID 184 (L): CA 58.410 58.410 57.189 1.221 RESID 184 (L): CB 42.206 42.206 41.462 0.744 RESID 184 (L): H 8.381 8.381 8.401 -0.020 RESID 185 (T): N 115.421 115.421 111.063 4.358 RESID 185 (T): HA 3.819 3.819 3.891 -0.072 RESID 185 (T): C 176.520 176.520 176.307 0.213 RESID 185 (T): CA 67.021 67.021 65.400 1.621 RESID 185 (T): CB 68.351 68.351 67.884 0.467 RESID 185 (T): H 8.336 8.336 7.980 0.356 RESID 186 (K): N 120.202 120.202 121.504 -1.302 RESID 186 (K): HA 3.958 3.958 4.066 -0.108 RESID 186 (K): C 179.329 179.329 178.323 1.006 RESID 186 (K): CA 59.547 59.547 58.890 0.657 RESID 186 (K): CB 32.343 32.343 31.699 0.644 RESID 186 (K): H 8.237 8.237 7.400 0.837 RESID 187 (A): N 121.889 121.889 121.988 -0.099 RESID 187 (A): HA 3.913 3.913 3.940 -0.027 RESID 187 (A): C 178.772 178.772 178.981 -0.209 RESID 187 (A): CA 55.905 55.905 54.974 0.931 RESID 187 (A): CB 19.584 19.584 18.165 1.419 RESID 187 (A): H 7.566 7.566 7.369 0.197 RESID 188 (Q): N 117.952 117.952 119.009 -1.057 RESID 188 (Q): HA 3.809 3.809 3.859 -0.050 RESID 188 (Q): C 176.863 176.863 178.265 -1.402 RESID 188 (Q): CA 59.036 59.036 58.752 0.284 RESID 188 (Q): CB 29.056 29.056 28.044 1.012 RESID 188 (Q): H 9.125 9.125 8.316 0.809 RESID 189 (N): N 117.100 117.100 117.687 -0.587 RESID 189 (N): HA 4.426 4.426 4.338 0.088 RESID 189 (N): C 177.463 177.463 177.272 0.191 RESID 189 (N): CA 55.670 55.670 56.749 -1.079 RESID 189 (N): CB 37.979 37.979 38.413 -0.434 RESID 189 (N): H 8.275 8.275 7.689 0.586 RESID 190 (R): N 117.389 117.389 119.908 -2.519 RESID 190 (R): HA 4.495 4.495 4.192 0.303 RESID 190 (R): C 178.428 178.428 178.770 -0.342 RESID 190 (R): CA 59.036 59.036 57.993 1.043 RESID 190 (R): CB 29.760 29.760 29.554 0.206 RESID 190 (R): H 7.230 7.230 7.694 -0.464 RESID 191 (L): N 122.155 122.155 119.956 2.199 RESID 191 (L): HA 4.140 4.140 4.084 0.056 RESID 191 (L): C 179.373 179.373 179.041 0.332 RESID 191 (L): CA 58.645 58.645 58.132 0.513 RESID 191 (L): CB 41.502 41.502 41.338 0.164 RESID 191 (L): H 8.624 8.624 8.691 -0.067 RESID 192 (H): N 113.452 113.452 116.423 -2.971 RESID 192 (H): HA 5.091 5.091 4.918 0.173 RESID 192 (H): C 177.163 177.163 176.337 0.826 RESID 192 (H): CA 57.001 57.001 58.011 -1.010 RESID 192 (H): CB 28.351 28.351 30.274 -1.923 RESID 192 (H): H 9.017 9.017 8.018 0.999 RESID 193 (T): N 110.077 110.077 113.091 -3.014 RESID 193 (T): HA 4.499 4.499 4.237 0.262 RESID 193 (T): C 174.053 174.053 174.409 -0.356 RESID 193 (T): CA 62.011 62.011 62.717 -0.706 RESID 193 (T): CB 69.995 69.995 69.658 0.337 RESID 193 (T): H 7.632 7.632 7.597 0.035 RESID 194 (F): N 124.702 124.702 124.076 0.626 RESID 194 (F): HA 4.449 4.449 4.449 0.000 RESID 194 (F): C 175.640 175.640 172.986 2.654 RESID 194 (F): CA 59.271 59.271 57.900 1.371 RESID 194 (F): CB 39.858 39.858 39.161 0.697 RESID 194 (F): H 7.722 7.722 7.692 0.030 RESID 195 (K): N 128.639 128.639 125.888 2.751 RESID 195 (K): HA 4.195 4.195 4.495 -0.300 RESID 195 (K): C 174.032 174.032 174.447 -0.415 RESID 195 (K): CA 56.453 56.453 53.724 2.729 RESID 195 (K): CB 34.927 34.927 35.183 -0.256 RESID 195 (K): H 7.615 7.615 7.690 -0.075 RESID 196 (A): N 129.483 129.483 126.099 3.384 RESID 196 (A): HA 4.279 4.279 4.248 0.031 RESID 196 (A): C 175.619 175.619 176.344 -0.725 RESID 196 (A): CA 52.148 52.148 52.221 -0.073 RESID 196 (A): CB 20.602 20.602 16.920 3.682 RESID 196 (A): H 8.324 8.324 8.666 -0.342 N HA C CA CB H RESID 3 (S): -0.479 -0.287 -0.991 -1.351 0.052 -0.281 RESID 4 (Q): 3.074 -0.278 0.338 0.198 0.293 0.205 RESID 5 (P): ----- -0.015 -0.058 2.148 0.274 ----- RESID 6 (I): -4.241 0.195 0.123 -3.604 0.222 -0.541 RESID 7 (K): -4.806 0.038 -0.351 -0.301 3.151 1.031 RESID 8 (L): 4.365 -0.138 -2.553 -0.202 -0.078 0.202 RESID 9 (L): 5.806 -0.054 -1.265 1.169 1.343 -0.288 RESID 10 (V): 9.822 0.036 -0.875 -0.347 1.033 0.171 RESID 11 (G): 4.732 ----- -1.933 1.406 ----- 0.015 RESID 12 (L): -5.649 -0.372 1.039 1.340 -2.110 -1.476 RESID 13 (A): -3.002 -0.289 1.852 1.885 3.979 0.210 RESID 14 (N): -1.177 -0.706 0.048 -0.117 1.118 0.428 RESID 17 (P): ----- 0.055 1.261 0.680 -0.182 ----- RESID 18 (E): 1.470 0.022 0.516 0.223 -0.588 1.008 RESID 19 (Y): -0.025 -1.370 0.436 0.391 0.593 -0.486 RESID 20 (A): 0.832 -0.021 0.701 1.931 1.335 -0.255 RESID 21 (K): -0.975 0.559 0.284 -1.930 -0.186 0.954 RESID 22 (T): -6.294 -0.025 0.379 -1.291 1.810 0.095 RESID 23 (R): -5.312 0.458 0.158 3.415 1.682 -0.424 RESID 24 (H): 0.211 -0.519 -2.721 -3.507 -0.470 0.035 RESID 25 (N): -3.240 0.189 0.418 0.373 0.588 -0.383 RESID 26 (A): -1.775 0.536 -0.057 0.276 -0.926 -0.388 RESID 27 (G): -5.283 ----- 0.685 0.159 ----- 1.042 RESID 28 (A): 0.167 -0.091 1.276 2.247 -0.141 -1.094 RESID 29 (W): -2.916 0.318 2.020 -2.184 -1.414 -0.092 RESID 30 (V): 0.934 -0.201 -0.524 0.635 1.017 -0.284 RESID 31 (V): -3.693 -0.262 -0.590 0.334 0.240 -0.270 RESID 32 (E): -1.197 -0.140 1.057 0.813 0.737 1.252 RESID 33 (E): -0.644 0.557 -0.945 -0.351 -0.080 0.537 RESID 34 (L): 1.231 0.064 -0.474 0.599 0.904 0.574 RESID 35 (A): -2.942 -0.043 -0.258 0.456 -0.890 0.371 RESID 36 (R): 0.250 -0.033 2.811 0.813 0.105 0.341 RESID 37 (I): 1.057 -0.207 -0.366 0.963 0.418 0.341 RESID 38 (H): -0.041 -0.199 -1.243 1.029 -1.534 -0.161 RESID 39 (N): -0.958 -0.124 0.120 0.711 0.073 -0.057 RESID 40 (V): 1.524 0.099 -0.530 -1.133 1.100 0.898 RESID 41 (T): 1.348 -0.097 -0.328 -0.314 0.843 0.293 RESID 42 (L): 0.516 -0.098 -1.145 0.212 1.012 0.211 RESID 43 (K): -1.945 -0.069 0.645 -0.360 0.791 -0.323 RESID 44 (N): -0.149 -0.331 -0.509 1.591 -0.551 0.098 RESID 45 (E): 5.985 -0.387 -1.439 0.098 1.453 -0.172 RESID 46 (P): ----- -0.277 -1.910 0.548 0.268 ----- RESID 47 (K): -1.377 -0.449 -2.683 -0.235 0.428 0.056 RESID 48 (F): 0.103 0.245 -2.800 -2.667 -0.008 0.359 RESID 49 (F): -6.636 -0.256 1.748 -0.921 -2.019 -1.231 RESID 50 (G): 32.809 ----- -1.265 3.535 ----- -0.746 RESID 51 (L): -2.768 0.055 1.873 -1.155 0.106 0.187 RESID 52 (T): -9.816 -0.099 0.775 -0.401 1.387 -0.005 RESID 53 (G): -4.199 ----- 0.131 -0.133 ----- -1.058 RESID 54 (R): -3.210 0.414 -1.817 0.167 2.855 -0.012 RESID 55 (L): -1.252 0.180 -1.426 1.116 0.882 0.218 RESID 56 (L): -0.166 0.200 0.707 -0.085 -0.109 0.876 RESID 57 (I): -2.726 -0.140 0.430 -0.082 -0.050 -0.349 RESID 58 (N): 2.068 0.035 0.220 -1.099 -0.068 0.398 RESID 59 (S): -9.054 -0.795 -0.067 2.009 -3.023 0.366 RESID 60 (Q): -0.437 -0.119 0.855 0.229 -1.111 -0.091 RESID 61 (E): -1.699 -0.117 -0.463 0.441 1.356 0.009 RESID 62 (L): 4.355 -0.323 -1.138 0.538 2.497 0.234 RESID 63 (R): 1.614 -0.210 0.191 0.598 -0.683 -1.254 RESID 64 (V): -11.577 0.455 0.534 -1.837 -0.641 -0.728 RESID 65 (L): -7.382 -0.070 0.085 0.096 1.055 -0.295 RESID 66 (I): 1.773 -0.141 0.534 1.657 -0.383 0.074 RESID 67 (P): ----- -0.303 0.475 0.829 1.312 ----- RESID 68 (T): -0.613 0.099 -1.553 -4.529 -1.689 1.391 RESID 69 (T): -9.688 -0.240 2.955 -1.136 2.872 -1.166 RESID 70 (F): -11.442 -0.226 3.898 4.408 0.277 0.030 RESID 71 (M): 4.131 -0.031 1.863 0.136 -1.958 1.068 RESID 72 (N): -2.199 -0.606 -3.420 -0.703 -2.108 0.747 RESID 73 (L): 0.301 0.585 -0.694 -1.324 2.076 -0.700 RESID 74 (S): -3.227 -0.263 -0.695 2.182 3.159 -0.615 RESID 75 (G): -1.237 ----- -1.118 1.512 ----- 1.580 RESID 76 (K): -1.228 -0.030 0.822 -0.258 0.481 0.393 RESID 77 (A): -0.797 0.076 -2.109 -0.109 2.246 -0.705 RESID 78 (I): -2.534 -0.530 -0.489 1.432 1.593 -0.209 RESID 79 (A): -5.826 0.061 0.137 -0.324 0.456 0.463 RESID 80 (A): -1.569 0.100 1.133 0.841 0.198 -0.139 RESID 81 (L): -0.953 -0.270 0.196 1.519 1.268 0.520 RESID 82 (A): 1.037 -0.061 0.770 0.979 -0.789 0.444 RESID 83 (N): -4.376 -0.001 0.460 -0.382 -0.559 0.907 RESID 84 (F): 2.974 -0.380 0.236 2.443 1.623 -0.733 RESID 85 (Y): -4.244 0.511 -1.118 -0.031 1.115 0.348 RESID 86 (Q): 3.397 -0.011 -0.088 0.695 -0.629 0.368 RESID 87 (I): 3.399 -0.151 -0.353 2.864 2.653 1.236 RESID 88 (K): 1.157 -0.601 ----- 0.140 -0.411 0.661 RESID 89 (P): ----- -0.163 -1.079 0.768 0.055 ----- RESID 90 (E): -4.219 0.058 -1.140 0.578 -0.343 1.007 RESID 91 (E): -0.893 0.227 0.254 -0.742 -0.216 -0.160 RESID 92 (I): 1.904 -0.848 -0.684 1.853 -0.181 0.496 RESID 93 (M): -1.339 -0.288 -0.550 -0.499 -0.594 1.070 RESID 94 (V): 5.160 -0.666 0.601 1.242 -2.129 0.916 RESID 95 (A): 5.706 0.125 0.018 0.192 -1.850 0.873 RESID 96 (H): -0.130 0.313 -1.737 -0.896 -0.063 0.789 RESID 97 (D): -4.130 0.195 2.912 -0.003 -0.154 2.024 RESID 98 (E): 3.581 0.516 -1.653 -1.425 0.390 1.372 RESID 99 (L): 10.875 0.175 0.881 0.908 2.596 0.068 RESID 100 (D): -5.927 0.083 -1.326 -0.502 -0.247 0.982 RESID 101 (L): -1.879 0.044 -1.755 -0.790 2.529 0.140 RESID 103 (P): ----- -0.017 0.990 -0.324 -0.098 ----- RESID 104 (G): 1.251 ----- -1.919 1.052 ----- 1.282 RESID 105 (V): -0.885 -0.735 0.696 1.599 1.020 0.224 RESID 106 (A): 7.559 -0.032 -0.938 1.063 1.006 1.011 RESID 107 (K): -6.076 -0.090 1.691 -0.372 2.455 -0.137 RESID 108 (F): -3.166 1.442 3.299 -1.636 1.267 2.795 RESID 109 (K): -2.996 0.201 -0.517 1.444 3.382 1.739 RESID 110 (Q): 1.383 -0.217 -0.352 0.916 -1.848 0.292 RESID 111 (G): -0.564 ----- -0.533 0.036 ----- -0.700 RESID 112 (G): -6.474 ----- 1.545 -1.229 ----- -0.221 RESID 113 (G): -3.271 ----- 0.903 -0.795 ----- -0.224 RESID 114 (H): -7.109 0.020 ----- -0.802 1.579 -1.082 RESID 115 (G): -1.138 ----- 0.810 2.549 ----- 0.240 RESID 116 (G): 3.086 ----- 0.361 -0.579 ----- 2.652 RESID 117 (H): 4.675 -0.223 3.226 2.663 -0.955 0.422 RESID 118 (N): ----- -0.084 1.529 0.073 -0.532 ----- RESID 119 (G): 4.173 ----- 0.826 -0.036 ----- 1.450 RESID 120 (L): 3.624 -0.206 -0.485 1.127 2.348 0.349 RESID 121 (K): -1.205 -0.351 -0.570 1.472 1.479 0.577 RESID 122 (D): -1.322 0.033 -0.783 0.875 3.037 -0.967 RESID 123 (T): -1.189 -0.075 -1.823 2.630 -0.903 -0.327 RESID 124 (I): -2.584 0.553 0.666 2.367 2.926 0.077 RESID 125 (S): -5.500 0.028 2.779 0.134 0.106 -0.774 RESID 126 (K): -0.270 -0.069 0.609 0.294 -1.693 0.760 RESID 127 (L): 2.239 -0.119 -1.123 0.177 -2.430 -0.741 RESID 128 (G): -1.068 ----- 4.469 0.414 ----- 0.059 RESID 129 (N): -1.003 -0.358 -0.322 0.689 -2.229 0.067 RESID 131 (K): ----- 0.371 2.469 -0.040 1.635 ----- RESID 132 (E): 0.456 -0.342 -0.791 2.069 -3.245 0.767 RESID 133 (F): -5.170 0.634 3.328 -1.944 1.497 -0.829 RESID 134 (Y): -0.504 -0.048 0.233 1.889 1.920 1.319 RESID 135 (R): -1.528 0.581 -0.214 -0.560 -0.730 1.503 RESID 136 (L): 6.121 -0.255 -3.045 1.172 -0.920 -0.509 RESID 137 (R): 5.820 -1.113 -1.637 0.006 -0.047 0.236 RESID 138 (L): 2.571 -0.291 -1.139 0.383 -2.114 0.748 RESID 139 (G): 0.949 ----- -0.216 3.105 ----- -0.624 RESID 140 (I): -8.162 0.269 3.279 1.831 3.515 0.289 RESID 141 (G): 6.477 ----- -5.429 1.082 ----- 1.797 RESID 142 (H): -7.314 -0.583 2.732 1.306 5.177 -0.498 RESID 143 (P): ----- 0.134 -0.335 -0.133 0.386 ----- RESID 144 (G): -0.275 ----- 0.189 0.178 ----- -0.208 RESID 145 (H): -5.930 -0.239 0.545 0.998 2.976 -1.683 RESID 146 (K): ----- 0.179 0.051 0.633 -0.200 ----- RESID 147 (D): 2.060 0.202 0.216 -1.043 -0.793 1.960 RESID 148 (K): -2.211 0.003 0.409 0.849 3.283 0.070 RESID 149 (V): 1.648 0.414 -0.388 2.839 1.254 0.114 RESID 150 (A): 0.606 -0.024 1.656 2.300 -0.371 0.682 RESID 151 (G): -2.775 ----- -0.331 0.290 ----- 0.704 RESID 152 (Y): 1.759 -0.130 1.623 3.406 2.950 0.917 RESID 153 (V): -1.150 0.088 0.307 0.483 -0.041 0.551 RESID 154 (L): 5.302 -0.087 -0.665 0.668 -0.871 -0.228 RESID 155 (G): -0.729 ----- -1.156 -0.384 ----- -0.357 RESID 156 (K): -2.995 0.071 -0.297 -0.989 1.045 -0.296 RESID 157 (A): -0.187 -0.190 0.435 1.210 -0.408 1.396 RESID 158 (P): ----- 0.137 -0.464 -0.383 0.068 ----- RESID 159 (A): -1.003 0.039 0.024 1.378 0.156 0.004 RESID 160 (K): 0.907 -0.091 1.118 0.538 -0.646 0.603 RESID 161 (E): -1.132 -0.056 0.471 1.072 1.531 -0.755 RESID 162 (Q): 1.561 -0.409 -0.921 0.106 0.062 0.929 RESID 163 (E): -1.472 0.061 1.552 0.305 0.523 0.070 RESID 164 (C): 3.507 -0.223 0.031 2.258 -0.343 -0.574 RESID 165 (L): -3.240 0.173 0.936 0.170 0.460 0.830 RESID 166 (D): -0.239 -0.287 0.291 -0.834 -1.010 1.092 RESID 167 (A): 0.011 0.117 1.102 -0.245 0.026 -0.130 RESID 168 (A): 0.713 -0.101 0.848 0.586 -0.818 0.055 RESID 169 (V): 5.370 -0.134 -0.294 1.289 0.846 0.842 RESID 170 (D): -0.293 -0.009 0.278 0.288 -0.162 0.382 RESID 171 (E): 1.473 0.122 0.159 0.132 -0.745 0.644 RESID 172 (S): 3.278 -0.365 -0.220 2.341 -0.411 0.247 RESID 173 (V): 6.009 -0.515 1.561 3.969 0.218 0.416 RESID 174 (R): -2.095 0.101 2.495 0.150 -0.221 0.396 RESID 175 (C): -0.243 0.090 0.120 3.285 0.477 0.584 RESID 176 (L): 3.349 0.171 -0.631 0.333 0.699 0.945 RESID 177 (E): -1.148 -0.208 0.325 1.257 -0.397 -0.001 RESID 178 (I): -0.502 -0.185 -0.785 2.262 1.607 -0.134 RESID 179 (L): 1.281 -0.304 -0.455 0.645 -0.302 0.419 RESID 180 (M): 0.259 -0.001 -1.284 -2.225 -1.859 -0.387 RESID 181 (K): 2.047 -0.097 -1.324 1.234 1.520 0.300 RESID 182 (D): -1.732 0.130 2.216 -0.049 1.993 0.954 RESID 183 (G): 4.081 ----- -1.259 0.252 ----- 0.325 RESID 184 (L): 1.616 -0.297 -0.022 1.221 0.744 -0.020 RESID 185 (T): 4.358 -0.072 0.213 1.621 0.467 0.356 RESID 186 (K): -1.302 -0.108 1.006 0.657 0.644 0.837 RESID 187 (A): -0.099 -0.027 -0.209 0.931 1.419 0.197 RESID 188 (Q): -1.057 -0.050 -1.402 0.284 1.012 0.809 RESID 189 (N): -0.587 0.088 0.191 -1.079 -0.434 0.586 RESID 190 (R): -2.519 0.303 -0.342 1.043 0.206 -0.464 RESID 191 (L): 2.199 0.056 0.332 0.513 0.164 -0.067 RESID 192 (H): -2.971 0.173 0.826 -1.010 -1.923 0.999 RESID 193 (T): -3.014 0.262 -0.356 -0.706 0.337 0.035 RESID 194 (F): 0.626 0.000 2.654 1.371 0.697 0.030 RESID 195 (K): 2.751 -0.300 -0.415 2.729 -0.256 -0.075 RESID 196 (A): 3.384 0.031 -0.725 -0.073 3.682 -0.342 DATA CS_STAT_INFO N RMS: 4.473 ppm Count: 180 Average Difference: 0.303 +/- 4.476 ppm DATA CS_STAT_INFO HA RMS: 0.364 ppm Count: 210 Average Difference: 0.064 +/- 0.360 ppm DATA CS_STAT_INFO C RMS: 1.388 ppm Count: 189 Average Difference: -0.066 +/- 1.390 ppm DATA CS_STAT_INFO CA RMS: 1.416 ppm Count: 191 Average Difference: -0.464 +/- 1.341 ppm DATA CS_STAT_INFO CB RMS: 1.490 ppm Count: 172 Average Difference: -0.402 +/- 1.438 ppm DATA CS_STAT_INFO HN RMS: 0.766 ppm Count: 180 Average Difference: -0.243 +/- 0.728 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 2 (V): N 122.420 122.420 117.330 5.090 RESID 2 (V): HA 4.167 4.167 4.560 -0.393 RESID 2 (V): C 175.919 175.919 175.685 0.234 RESID 2 (V): CA 62.167 62.167 61.027 1.140 RESID 2 (V): CB 33.109 33.109 33.675 -0.566 RESID 2 (V): H 8.260 8.260 7.684 0.576 RESID 3 (S): N 119.915 119.915 120.407 -0.492 RESID 3 (S): HA 4.134 4.134 4.330 -0.196 RESID 3 (S): C 173.731 173.731 174.517 -0.786 RESID 3 (S): CA 58.253 58.253 59.919 -1.665 RESID 3 (S): CB 63.811 63.811 63.766 0.045 RESID 3 (S): H 8.381 8.381 9.009 -0.628 RESID 4 (Q): N 123.810 123.810 118.833 4.977 RESID 4 (Q): HA 4.469 4.469 4.743 -0.274 RESID 4 (Q): C 174.067 174.067 173.302 0.765 RESID 4 (Q): CA 53.478 53.478 52.626 0.852 RESID 4 (Q): CB 29.394 29.394 30.909 -1.515 RESID 4 (Q): H 8.412 8.412 7.693 0.719 RESID 5 (P): HA 4.346 4.346 4.390 -0.044 RESID 5 (P): C 176.242 176.242 176.698 -0.456 RESID 5 (P): CA 64.328 64.328 62.584 1.744 RESID 5 (P): CB 32.547 32.547 32.419 0.128 RESID 6 (I): N 114.232 114.232 122.105 -7.873 RESID 6 (I): HA 4.171 4.171 3.778 0.393 RESID 6 (I): C 175.577 175.577 175.458 0.119 RESID 6 (I): CA 59.036 59.036 62.660 -3.623 RESID 6 (I): CB 38.684 38.684 38.924 -0.240 RESID 6 (I): H 7.745 7.745 8.143 -0.398 RESID 7 (K): N 121.791 121.791 126.447 -4.656 RESID 7 (K): HA 4.488 4.488 4.543 -0.055 RESID 7 (K): C 175.898 175.898 176.658 -0.760 RESID 7 (K): CA 56.766 56.766 56.203 0.563 RESID 7 (K): CB 37.281 37.281 34.215 3.066 RESID 7 (K): H 9.462 9.462 8.475 0.987 RESID 8 (L): N 122.642 122.642 114.970 7.672 RESID 8 (L): HA 5.187 5.187 5.456 -0.269 RESID 8 (L): C 171.543 171.543 175.029 -3.486 RESID 8 (L): CA 53.219 53.219 53.583 -0.363 RESID 8 (L): CB 45.875 45.875 45.768 0.107 RESID 8 (L): H 7.532 7.532 7.611 -0.079 RESID 9 (L): N 128.904 128.904 119.486 9.418 RESID 9 (L): HA 5.551 5.551 5.620 -0.069 RESID 9 (L): C 173.410 173.410 175.636 -2.226 RESID 9 (L): CA 53.063 53.063 52.318 0.745 RESID 9 (L): CB 45.563 45.563 44.140 1.423 RESID 9 (L): H 8.900 8.900 9.042 -0.142 RESID 10 (V): N 126.431 126.431 118.610 7.821 RESID 10 (V): HA 5.344 5.344 5.174 0.170 RESID 10 (V): C 174.353 174.353 175.380 -1.027 RESID 10 (V): CA 58.880 58.880 59.503 -0.623 RESID 10 (V): CB 35.250 35.250 33.407 1.843 RESID 10 (V): H 9.246 9.246 9.097 0.149 RESID 11 (G): N 115.421 115.421 110.442 4.979 RESID 11 (G): C 170.943 170.943 172.869 -1.926 RESID 11 (G): CA 45.172 45.172 43.689 1.483 RESID 11 (G): H 8.738 8.738 8.582 0.156 RESID 12 (L): N 119.415 119.415 124.625 -5.210 RESID 12 (L): HA 4.216 4.216 4.722 -0.506 RESID 12 (L): C 176.498 176.498 175.446 1.052 RESID 12 (L): CA 55.749 55.749 54.216 1.533 RESID 12 (L): CB 40.328 40.328 42.984 -2.656 RESID 12 (L): H 7.423 7.423 8.130 -0.707 RESID 13 (A): N 121.608 121.608 123.839 -2.231 RESID 13 (A): HA 4.368 4.368 4.707 -0.339 RESID 13 (A): C 177.463 177.463 175.134 2.329 RESID 13 (A): CA 52.774 52.774 50.611 2.163 RESID 13 (A): CB 25.641 25.641 21.463 4.178 RESID 13 (A): H 8.627 8.627 8.287 0.340 RESID 14 (N): N 116.827 116.827 118.648 -1.821 RESID 14 (N): HA 4.404 4.404 4.698 -0.294 RESID 14 (N): C 173.431 173.431 175.243 -1.812 RESID 14 (N): CA 51.052 51.052 52.045 -0.993 RESID 14 (N): CB 40.484 40.484 38.070 2.414 RESID 14 (N): H 8.896 8.896 8.176 0.720 RESID 17 (P): HA 4.357 4.357 4.322 0.035 RESID 17 (P): C 179.073 179.073 177.668 1.405 RESID 17 (P): CA 65.172 65.172 64.644 0.527 RESID 17 (P): CB 31.874 31.874 32.097 -0.223 RESID 18 (E): N 118.514 118.514 115.668 2.846 RESID 18 (E): HA 4.054 4.054 4.131 -0.077 RESID 18 (E): C 177.807 177.807 178.052 -0.245 RESID 18 (E): CA 58.801 58.801 58.405 0.396 RESID 18 (E): CB 28.429 28.429 28.546 -0.117 RESID 18 (E): H 9.729 9.729 8.920 0.809 RESID 19 (Y): N 115.421 115.421 117.235 -1.814 RESID 19 (Y): HA 3.427 3.427 4.627 -1.200 RESID 19 (Y): C 177.549 177.549 177.759 -0.210 RESID 19 (Y): CA 58.332 58.332 58.693 -0.361 RESID 19 (Y): CB 39.701 39.701 38.050 1.651 RESID 19 (Y): H 7.268 7.268 7.811 -0.542 RESID 20 (A): N 123.858 123.858 121.953 1.905 RESID 20 (A): HA 4.429 4.429 4.609 -0.180 RESID 20 (A): C 178.365 178.365 177.425 0.940 RESID 20 (A): CA 55.983 55.983 54.078 1.905 RESID 20 (A): CB 19.741 19.741 18.735 1.006 RESID 20 (A): H 7.245 7.245 7.498 -0.253 RESID 21 (K): N 114.577 114.577 114.163 0.414 RESID 21 (K): HA 4.783 4.783 4.444 0.339 RESID 21 (K): C 176.541 176.541 176.751 -0.210 RESID 21 (K): CA 54.414 54.414 56.501 -2.087 RESID 21 (K): CB 32.109 32.109 31.976 0.133 RESID 21 (K): H 8.894 8.894 7.878 1.016 RESID 22 (T): N 111.202 111.202 116.419 -5.217 RESID 22 (T): HA 4.495 4.495 4.509 -0.014 RESID 22 (T): C 175.277 175.277 175.060 0.217 RESID 22 (T): CA 61.306 61.306 62.939 -1.633 RESID 22 (T): CB 72.109 72.109 70.416 1.693 RESID 22 (T): H 7.927 7.927 7.743 0.184 RESID 23 (R): N 119.639 119.639 125.436 -5.797 RESID 23 (R): HA 4.508 4.508 3.851 0.657 RESID 23 (R): C 177.142 177.142 178.121 -0.979 RESID 23 (R): CA 60.993 60.993 59.510 1.483 RESID 23 (R): CB 31.874 31.874 30.186 1.688 RESID 23 (R): H 8.245 8.245 8.713 -0.468 RESID 24 (H): N 115.140 115.140 116.512 -1.372 RESID 24 (H): HA 3.928 3.928 4.880 -0.952 RESID 24 (H): C 173.109 173.109 174.302 -1.193 RESID 24 (H): CA 53.870 53.870 55.883 -2.013 RESID 24 (H): CB 29.003 29.003 27.800 1.202 RESID 24 (H): H 8.245 8.245 8.271 -0.026 RESID 25 (N): N 115.140 115.140 117.593 -2.453 RESID 25 (N): HA 4.761 4.761 4.779 -0.018 RESID 25 (N): C 175.234 175.234 175.055 0.179 RESID 25 (N): CA 52.148 52.148 52.075 0.073 RESID 25 (N): CB 38.214 38.214 38.721 -0.507 RESID 25 (N): H 7.661 7.661 7.839 -0.178 RESID 26 (A): N 120.764 120.764 124.597 -3.833 RESID 26 (A): HA 4.757 4.757 3.890 0.867 RESID 26 (A): C 178.428 178.428 178.788 -0.360 RESID 26 (A): CA 54.496 54.496 55.658 -1.162 RESID 26 (A): CB 18.410 18.410 18.297 0.113 RESID 26 (A): H 7.148 7.148 7.480 -0.332 RESID 27 (G): N 100.254 100.254 105.132 -4.878 RESID 27 (G): C 176.520 176.520 175.661 0.859 RESID 27 (G): CA 46.981 46.981 46.919 0.062 RESID 27 (G): H 8.957 8.957 7.940 1.017 RESID 28 (A): N 123.296 123.296 123.751 -0.455 RESID 28 (A): HA 4.190 4.190 4.428 -0.238 RESID 28 (A): C 179.373 179.373 179.140 0.233 RESID 28 (A): CA 55.592 55.592 53.841 1.751 RESID 28 (A): CB 18.332 18.332 18.428 -0.096 RESID 28 (A): H 7.090 7.090 7.473 -0.383 RESID 29 (W): N 117.952 117.952 120.621 -2.669 RESID 29 (W): HA 4.717 4.717 4.353 0.364 RESID 29 (W): C 179.973 179.973 178.155 1.818 RESID 29 (W): CA 57.862 57.862 61.271 -3.409 RESID 29 (W): CB 29.056 29.056 30.211 -1.155 RESID 29 (W): H 7.649 7.649 8.398 -0.749 RESID 30 (V): N 116.082 116.082 113.567 2.515 RESID 30 (V): HA 3.556 3.556 3.886 -0.330 RESID 30 (V): C 176.542 176.542 177.147 -0.605 RESID 30 (V): CA 66.160 66.160 65.522 0.639 RESID 30 (V): CB 32.030 32.030 31.673 0.357 RESID 30 (V): H 7.263 7.263 7.519 -0.256 RESID 31 (V): N 118.514 118.514 116.352 2.162 RESID 31 (V): HA 3.260 3.260 3.952 -0.692 RESID 31 (V): C 177.142 177.142 177.575 -0.433 RESID 31 (V): CA 67.647 67.647 65.240 2.407 RESID 31 (V): CB 31.639 31.639 30.864 0.775 RESID 31 (V): H 6.912 6.912 7.175 -0.263 RESID 32 (E): N 117.882 117.882 121.103 -3.221 RESID 32 (E): HA 3.791 3.791 3.941 -0.150 RESID 32 (E): C 179.715 179.715 178.186 1.529 RESID 32 (E): CA 60.054 60.054 59.607 0.447 RESID 32 (E): CB 30.073 30.073 29.317 0.756 RESID 32 (E): H 9.069 9.069 7.742 1.327 RESID 33 (E): N 120.202 120.202 120.501 -0.299 RESID 33 (E): HA 4.504 4.504 4.037 0.467 RESID 33 (E): C 177.807 177.807 179.000 -1.193 RESID 33 (E): CA 58.488 58.488 58.900 -0.412 RESID 33 (E): CB 28.977 28.977 29.028 -0.051 RESID 33 (E): H 7.967 7.967 7.842 0.125 RESID 34 (L): N 121.046 121.046 119.515 1.531 RESID 34 (L): HA 4.023 4.023 4.013 0.010 RESID 34 (L): C 178.429 178.429 178.828 -0.399 RESID 34 (L): CA 58.422 58.422 57.849 0.573 RESID 34 (L): CB 42.441 42.441 41.506 0.935 RESID 34 (L): H 8.297 8.297 7.346 0.951 RESID 35 (A): N 118.233 118.233 121.560 -3.327 RESID 35 (A): HA 3.867 3.867 4.003 -0.136 RESID 35 (A): C 178.729 178.729 179.572 -0.843 RESID 35 (A): CA 55.670 55.670 55.037 0.633 RESID 35 (A): CB 17.157 17.157 18.287 -1.130 RESID 35 (A): H 8.450 8.450 7.526 0.924 RESID 36 (R): N 118.796 118.796 118.307 0.489 RESID 36 (R): HA 4.040 4.040 4.025 0.015 RESID 36 (R): C 181.217 181.217 178.630 2.587 RESID 36 (R): CA 59.819 59.819 59.203 0.616 RESID 36 (R): CB 30.543 30.543 30.361 0.181 RESID 36 (R): H 8.063 8.063 8.102 -0.039 RESID 37 (I): N 119.077 119.077 117.245 1.832 RESID 37 (I): HA 3.751 3.751 3.976 -0.225 RESID 37 (I): C 177.443 177.443 177.592 -0.149 RESID 37 (I): CA 64.359 64.359 63.359 1.000 RESID 37 (I): CB 38.214 38.214 37.815 0.400 RESID 37 (I): H 8.420 8.420 7.966 0.454 RESID 38 (H): N 116.546 116.546 117.163 -0.617 RESID 38 (H): HA 4.399 4.399 4.507 -0.108 RESID 38 (H): C 173.452 173.452 175.384 -1.932 RESID 38 (H): CA 57.236 57.236 57.253 -0.017 RESID 38 (H): CB 30.699 30.699 30.808 -0.109 RESID 38 (H): H 7.635 7.635 7.959 -0.324 RESID 39 (N): N 117.108 117.108 116.698 0.410 RESID 39 (N): HA 4.352 4.352 4.382 -0.030 RESID 39 (N): C 174.310 174.310 173.814 0.496 RESID 39 (N): CA 54.653 54.653 54.040 0.613 RESID 39 (N): CB 37.353 37.353 37.029 0.325 RESID 39 (N): H 7.942 7.942 8.024 -0.082 RESID 40 (V): N 119.921 119.921 117.788 2.133 RESID 40 (V): HA 4.216 4.216 4.435 -0.219 RESID 40 (V): C 175.361 175.361 175.662 -0.301 RESID 40 (V): CA 61.776 61.776 60.789 0.987 RESID 40 (V): CB 34.222 34.222 34.134 0.088 RESID 40 (V): H 8.578 8.578 7.444 1.134 RESID 41 (T): N 123.878 123.878 123.865 0.013 RESID 41 (T): HA 4.231 4.231 4.330 -0.099 RESID 41 (T): C 174.033 174.033 174.026 0.007 RESID 41 (T): CA 61.776 61.776 61.849 -0.072 RESID 41 (T): CB 69.525 69.525 68.777 0.748 RESID 41 (T): H 8.617 8.617 8.462 0.155 RESID 42 (L): N 128.639 128.639 128.997 -0.358 RESID 42 (L): HA 4.337 4.337 4.448 -0.111 RESID 42 (L): C 175.919 175.919 176.553 -0.634 RESID 42 (L): CA 54.809 54.809 54.560 0.249 RESID 42 (L): CB 41.893 41.893 41.172 0.721 RESID 42 (L): H 8.783 8.783 8.384 0.399 RESID 43 (K): N 122.452 122.452 125.221 -2.769 RESID 43 (K): HA 4.589 4.589 4.572 0.017 RESID 43 (K): C 175.619 175.619 175.496 0.123 RESID 43 (K): CA 54.496 54.496 54.922 -0.426 RESID 43 (K): CB 35.944 35.944 33.806 2.138 RESID 43 (K): H 8.738 8.738 9.039 -0.301 RESID 44 (N): N 123.014 123.014 123.596 -0.582 RESID 44 (N): HA 4.580 4.580 4.922 -0.342 RESID 44 (N): C 174.718 174.718 175.057 -0.339 RESID 44 (N): CA 54.484 54.484 52.875 1.609 RESID 44 (N): CB 38.840 38.840 38.431 0.409 RESID 44 (N): H 8.906 8.906 8.943 -0.037 RESID 45 (E): N 128.921 128.921 125.244 3.677 RESID 45 (E): HA 4.374 4.374 4.766 -0.392 RESID 45 (E): C 173.731 173.731 175.470 -1.739 RESID 45 (E): CA 53.244 53.244 52.298 0.946 RESID 45 (E): CB 31.639 31.639 31.037 0.602 RESID 45 (E): H 8.675 8.675 8.479 0.196 RESID 46 (P): HA 3.988 3.988 4.150 -0.162 RESID 46 (P): C 175.298 175.298 177.724 -2.426 RESID 46 (P): CA 64.985 64.985 65.001 -0.016 RESID 46 (P): CB 32.030 32.030 31.921 0.109 RESID 47 (K): N 115.793 115.793 116.199 -0.406 RESID 47 (K): HA 3.518 3.518 3.549 -0.031 RESID 47 (K): C 174.998 174.998 176.684 -1.686 RESID 47 (K): CA 57.862 57.862 57.373 0.489 RESID 47 (K): CB 31.561 31.561 31.567 -0.006 RESID 47 (K): H 8.239 8.239 7.731 0.508 RESID 48 (F): N 114.577 114.577 115.191 -0.614 RESID 48 (F): HA 4.890 4.890 4.643 0.247 RESID 48 (F): C 172.810 172.810 174.835 -2.025 RESID 48 (F): CA 53.870 53.870 55.698 -1.828 RESID 48 (F): CB 39.701 39.701 39.350 0.351 RESID 48 (F): H 7.398 7.398 6.901 0.497 RESID 49 (F): N 110.358 110.358 114.071 -3.713 RESID 49 (F): HA 3.852 3.852 4.176 -0.325 RESID 49 (F): C 175.298 175.298 175.318 -0.020 RESID 49 (F): CA 58.019 58.019 58.933 -0.914 RESID 49 (F): CB 36.431 36.431 36.820 -0.389 RESID 49 (F): H 6.923 6.923 6.906 0.017 RESID 50 (G): N 136.915 136.915 104.179 32.736 RESID 50 (G): C 170.643 170.643 171.614 -0.971 RESID 50 (G): CA 47.138 47.138 45.350 1.788 RESID 50 (G): H 6.836 6.836 7.587 -0.751 RESID 51 (L): N 119.282 119.282 120.735 -1.453 RESID 51 (L): HA 4.837 4.837 5.066 -0.229 RESID 51 (L): C 177.164 177.164 175.228 1.936 RESID 51 (L): CA 53.087 53.087 54.139 -1.052 RESID 51 (L): CB 44.163 44.163 44.167 -0.004 RESID 51 (L): H 8.692 8.692 8.328 0.364 RESID 52 (T): N 112.608 112.608 123.041 -10.433 RESID 52 (T): HA 5.529 5.529 5.361 0.168 RESID 52 (T): C 173.732 173.732 173.132 0.600 RESID 52 (T): CA 59.036 59.036 60.023 -0.987 RESID 52 (T): CB 72.578 72.578 71.708 0.870 RESID 52 (T): H 9.230 9.230 9.273 -0.043 RESID 53 (G): N 105.858 105.858 110.914 -5.056 RESID 53 (G): C 171.545 171.545 171.306 0.239 RESID 53 (G): CA 45.024 45.024 44.207 0.817 RESID 53 (G): H 7.881 7.881 9.017 -1.136 RESID 54 (R): N 122.128 122.128 122.409 -0.281 RESID 54 (R): HA 4.861 4.861 5.290 -0.429 RESID 54 (R): C 172.767 172.767 174.516 -1.749 RESID 54 (R): CA 55.749 55.749 55.263 0.486 RESID 54 (R): CB 32.813 32.813 32.363 0.450 RESID 54 (R): H 8.627 8.627 8.522 0.105 RESID 55 (L): N 125.264 125.264 123.570 1.694 RESID 55 (L): HA 4.584 4.584 4.786 -0.202 RESID 55 (L): C 174.011 174.011 174.939 -0.928 RESID 55 (L): CA 54.105 54.105 53.269 0.836 RESID 55 (L): CB 44.242 44.242 44.314 -0.072 RESID 55 (L): H 8.968 8.968 9.160 -0.192 RESID 56 (L): N 123.577 123.577 127.891 -4.314 RESID 56 (L): HA 5.020 5.020 5.167 -0.147 RESID 56 (L): C 176.263 176.263 176.018 0.245 RESID 56 (L): CA 53.688 53.688 54.127 -0.439 RESID 56 (L): CB 43.694 43.694 42.534 1.160 RESID 56 (L): H 8.405 8.405 8.724 -0.319 RESID 57 (I): N 123.748 123.748 121.323 2.425 RESID 57 (I): HA 4.210 4.210 4.589 -0.379 RESID 57 (I): C 175.655 175.655 175.449 0.206 RESID 57 (I): CA 60.132 60.132 58.437 1.695 RESID 57 (I): CB 40.484 40.484 41.111 -0.627 RESID 57 (I): H 8.617 8.617 8.424 0.193 RESID 58 (N): N 127.486 127.486 122.032 5.454 RESID 58 (N): HA 4.322 4.322 4.361 -0.039 RESID 58 (N): C 174.976 174.976 174.600 0.376 RESID 58 (N): CA 54.766 54.766 55.762 -0.996 RESID 58 (N): CB 37.745 37.745 37.800 -0.055 RESID 58 (N): H 9.489 9.489 9.100 0.389 RESID 59 (S): N 106.702 106.702 113.880 -7.178 RESID 59 (S): HA 3.833 3.833 4.551 -0.718 RESID 59 (S): C 172.510 172.510 173.432 -0.922 RESID 59 (S): CA 60.445 60.445 58.464 1.981 RESID 59 (S): CB 62.246 62.246 65.693 -3.447 RESID 59 (S): H 8.664 8.664 8.483 0.181 RESID 60 (Q): N 120.764 120.764 121.582 -0.818 RESID 60 (Q): HA 4.490 4.490 4.598 -0.108 RESID 60 (Q): C 174.310 174.310 173.526 0.784 RESID 60 (Q): CA 54.183 54.183 54.759 -0.576 RESID 60 (Q): CB 31.169 31.169 32.784 -1.615 RESID 60 (Q): H 7.925 7.925 7.970 -0.045 RESID 61 (E): N 122.452 122.452 123.691 -1.239 RESID 61 (E): HA 4.626 4.626 4.469 0.157 RESID 61 (E): C 174.932 174.932 175.486 -0.554 RESID 61 (E): CA 55.827 55.827 55.526 0.301 RESID 61 (E): CB 31.639 31.639 29.137 2.502 RESID 61 (E): H 8.613 8.613 8.673 -0.060 RESID 62 (L): N 129.483 129.483 127.254 2.229 RESID 62 (L): HA 4.483 4.483 4.718 -0.235 RESID 62 (L): C 175.276 175.276 175.469 -0.193 RESID 62 (L): CA 53.713 53.713 54.202 -0.489 RESID 62 (L): CB 45.416 45.416 43.666 1.750 RESID 62 (L): H 9.131 9.131 8.888 0.243 RESID 63 (R): N 125.546 125.546 125.979 -0.433 RESID 63 (R): HA 4.884 4.884 5.328 -0.444 RESID 63 (R): C 174.998 174.998 174.730 0.268 RESID 63 (R): CA 55.983 55.983 54.551 1.432 RESID 63 (R): CB 31.013 31.013 33.431 -2.418 RESID 63 (R): H 7.802 7.802 9.049 -1.247 RESID 64 (V): N 112.608 112.608 120.997 -8.389 RESID 64 (V): HA 5.840 5.840 5.503 0.337 RESID 64 (V): C 174.353 174.353 173.519 0.834 RESID 64 (V): CA 57.784 57.784 58.953 -1.169 RESID 64 (V): CB 34.927 34.927 35.908 -0.981 RESID 64 (V): H 8.199 8.199 8.920 -0.721 RESID 65 (L): N 122.279 122.279 128.172 -5.893 RESID 65 (L): HA 5.526 5.526 5.277 0.249 RESID 65 (L): C 174.353 174.353 174.357 -0.004 RESID 65 (L): CA 53.557 53.557 54.086 -0.529 RESID 65 (L): CB 47.686 47.686 46.409 1.277 RESID 65 (L): H 8.163 8.163 8.283 -0.120 RESID 66 (I): N 126.952 126.952 126.267 0.685 RESID 66 (I): HA 5.122 5.122 5.239 -0.117 RESID 66 (I): C 173.817 173.817 173.238 0.579 RESID 66 (I): CA 58.567 58.567 56.998 1.569 RESID 66 (I): CB 41.815 41.815 41.964 -0.149 RESID 66 (I): H 9.131 9.131 9.194 -0.063 RESID 67 (P): HA 4.508 4.508 4.840 -0.332 RESID 67 (P): C 177.786 177.786 176.928 0.858 RESID 67 (P): CA 63.203 63.203 62.654 0.549 RESID 67 (P): CB 33.109 33.109 32.151 0.958 RESID 68 (T): N 115.421 115.421 116.288 -0.867 RESID 68 (T): HA 4.370 4.370 4.180 0.190 RESID 68 (T): C 174.054 174.054 176.027 -1.973 RESID 68 (T): CA 60.445 60.445 65.091 -4.646 RESID 68 (T): CB 67.177 67.177 68.879 -1.702 RESID 68 (T): H 9.645 9.645 8.503 1.142 RESID 69 (T): N 110.954 110.954 120.105 -9.151 RESID 69 (T): HA 4.065 4.065 4.402 -0.337 RESID 69 (T): C 177.184 177.184 174.317 2.867 RESID 69 (T): CA 62.011 62.011 62.770 -0.759 RESID 69 (T): CB 71.013 71.013 68.092 2.921 RESID 69 (T): H 7.063 7.063 8.094 -1.031 RESID 70 (F): N 111.483 111.483 123.104 -11.621 RESID 70 (F): HA 4.256 4.256 4.431 -0.175 RESID 70 (F): C 179.029 179.029 175.136 3.893 RESID 70 (F): CA 62.559 62.559 58.637 3.922 RESID 70 (F): CB 38.371 38.371 38.133 0.238 RESID 70 (F): H 8.033 8.033 8.382 -0.349 RESID 71 (M): N 121.809 121.809 118.705 3.104 RESID 71 (M): HA 4.055 4.055 4.164 -0.109 RESID 71 (M): C 179.372 179.372 177.999 1.373 RESID 71 (M): CA 58.488 58.488 57.410 1.078 RESID 71 (M): CB 31.036 31.036 32.232 -1.196 RESID 71 (M): H 8.671 8.671 7.724 0.947 RESID 72 (N): N 115.648 115.648 116.790 -1.142 RESID 72 (N): HA 4.157 4.157 4.578 -0.421 RESID 72 (N): C 173.454 173.454 177.286 -3.832 RESID 72 (N): CA 54.809 54.809 55.255 -0.447 RESID 72 (N): CB 36.805 36.805 39.279 -2.474 RESID 72 (N): H 8.817 8.817 8.122 0.695 RESID 73 (L): N 119.077 119.077 119.913 -0.836 RESID 73 (L): HA 4.973 4.973 4.216 0.757 RESID 73 (L): C 177.485 177.485 178.085 -0.600 RESID 73 (L): CA 53.870 53.870 55.739 -1.869 RESID 73 (L): CB 43.537 43.537 41.184 2.353 RESID 73 (L): H 7.362 7.362 7.555 -0.193 RESID 74 (S): N 114.067 114.067 117.583 -3.516 RESID 74 (S): HA 4.084 4.084 4.172 -0.088 RESID 74 (S): C 175.640 175.640 176.732 -1.092 RESID 74 (S): CA 63.498 63.498 62.061 1.437 RESID 74 (S): CB 66.081 66.081 62.168 3.913 RESID 74 (S): H 7.499 7.499 7.710 -0.211 RESID 75 (G): N 107.827 107.827 109.485 -1.658 RESID 75 (G): C 174.954 174.954 176.065 -1.111 RESID 75 (G): CA 47.999 47.999 46.581 1.418 RESID 75 (G): H 10.017 10.017 7.957 2.060 RESID 76 (K): N 120.250 120.250 122.730 -2.480 RESID 76 (K): HA 3.973 3.973 3.970 0.003 RESID 76 (K): C 179.051 179.051 178.914 0.137 RESID 76 (K): CA 59.271 59.271 59.017 0.254 RESID 76 (K): CB 32.813 32.813 31.552 1.262 RESID 76 (K): H 7.975 7.975 7.868 0.107 RESID 77 (A): N 121.046 121.046 122.300 -1.254 RESID 77 (A): HA 4.438 4.438 4.450 -0.012 RESID 77 (A): C 177.463 177.463 179.884 -2.421 RESID 77 (A): CA 54.966 54.966 55.263 -0.297 RESID 77 (A): CB 20.758 20.758 18.586 2.172 RESID 77 (A): H 6.824 6.824 7.905 -1.081 RESID 78 (I): N 115.422 115.422 118.980 -3.558 RESID 78 (I): HA 3.122 3.122 3.672 -0.550 RESID 78 (I): C 177.163 177.163 177.881 -0.718 RESID 78 (I): CA 65.846 65.846 65.056 0.790 RESID 78 (I): CB 39.154 39.154 37.627 1.527 RESID 78 (I): H 7.124 7.124 7.543 -0.419 RESID 79 (A): N 117.952 117.952 123.355 -5.403 RESID 79 (A): HA 3.936 3.936 3.901 0.035 RESID 79 (A): C 179.329 179.329 179.245 0.084 RESID 79 (A): CA 55.044 55.044 55.455 -0.411 RESID 79 (A): CB 18.410 18.410 18.058 0.352 RESID 79 (A): H 8.644 8.644 8.583 0.061 RESID 80 (A): N 118.796 118.796 121.324 -2.528 RESID 80 (A): HA 4.307 4.307 4.221 0.086 RESID 80 (A): C 180.616 180.616 179.754 0.862 RESID 80 (A): CA 55.592 55.592 55.132 0.460 RESID 80 (A): CB 18.723 18.723 18.531 0.192 RESID 80 (A): H 7.442 7.442 8.043 -0.601 RESID 81 (L): N 119.878 119.878 120.434 -0.556 RESID 81 (L): HA 3.604 3.604 4.324 -0.720 RESID 81 (L): C 178.750 178.750 178.860 -0.110 RESID 81 (L): CA 59.271 59.271 57.980 1.291 RESID 81 (L): CB 42.598 42.598 41.590 1.008 RESID 81 (L): H 7.953 7.953 8.255 -0.302 RESID 82 (A): N 120.764 120.764 120.106 0.658 RESID 82 (A): HA 3.883 3.883 3.952 -0.069 RESID 82 (A): C 180.273 180.273 179.711 0.562 RESID 82 (A): CA 56.140 56.140 55.030 1.110 RESID 82 (A): CB 17.236 17.236 18.212 -0.977 RESID 82 (A): H 8.906 8.906 8.478 0.428 RESID 83 (N): N 113.733 113.733 117.689 -3.956 RESID 83 (N): HA 4.526 4.526 4.487 0.039 RESID 83 (N): C 178.085 178.085 177.837 0.248 RESID 83 (N): CA 55.827 55.827 56.412 -0.585 RESID 83 (N): CB 38.371 38.371 38.902 -0.531 RESID 83 (N): H 8.644 8.644 8.348 0.296 RESID 84 (F): N 121.327 121.327 118.286 3.041 RESID 84 (F): HA 4.061 4.061 4.435 -0.374 RESID 84 (F): C 177.164 177.164 176.976 0.188 RESID 84 (F): CA 62.089 62.089 60.184 1.905 RESID 84 (F): CB 40.406 40.406 39.129 1.277 RESID 84 (F): H 7.621 7.621 8.360 -0.739 RESID 85 (Y): N 112.890 112.890 118.840 -5.950 RESID 85 (Y): HA 4.507 4.507 3.913 0.594 RESID 85 (Y): C 173.732 173.732 175.320 -1.588 RESID 85 (Y): CA 59.193 59.193 58.504 0.689 RESID 85 (Y): CB 38.919 38.919 38.380 0.539 RESID 85 (Y): H 7.578 7.578 7.147 0.431 RESID 86 (Q): N 117.671 117.671 113.411 4.260 RESID 86 (Q): HA 3.943 3.943 3.875 0.068 RESID 86 (Q): C 174.675 174.675 174.287 0.388 RESID 86 (Q): CA 57.236 57.236 56.531 0.705 RESID 86 (Q): CB 25.846 25.846 26.348 -0.502 RESID 86 (Q): H 7.691 7.691 7.667 0.024 RESID 87 (I): N 122.171 122.171 118.266 3.905 RESID 87 (I): HA 3.997 3.997 3.875 0.122 RESID 87 (I): C 175.597 175.597 176.179 -0.582 RESID 87 (I): CA 61.619 61.619 59.218 2.401 RESID 87 (I): CB 40.484 40.484 37.589 2.895 RESID 87 (I): H 8.786 8.786 7.182 1.604 RESID 88 (K): N 128.639 128.639 126.679 1.960 RESID 88 (K): HA 3.921 3.921 4.571 -0.650 RESID 88 (K): CA 54.887 54.887 54.313 0.574 RESID 88 (K): CB 31.639 31.639 31.829 -0.190 RESID 88 (K): H 8.957 8.957 8.315 0.642 RESID 89 (P): HA 4.020 4.020 4.209 -0.189 RESID 89 (P): C 176.542 176.542 178.269 -1.727 RESID 89 (P): CA 66.297 66.297 65.810 0.487 RESID 89 (P): CB 31.703 31.703 31.778 -0.075 RESID 90 (E): N 111.202 111.202 114.328 -3.126 RESID 90 (E): HA 4.308 4.308 4.819 -0.511 RESID 90 (E): C 176.241 176.241 177.360 -1.119 RESID 90 (E): CA 59.036 59.036 58.306 0.730 RESID 90 (E): CB 28.508 28.508 28.896 -0.388 RESID 90 (E): H 9.328 9.328 8.838 0.490 RESID 91 (E): N 116.265 116.265 117.253 -0.988 RESID 91 (E): HA 4.932 4.932 4.569 0.363 RESID 91 (E): C 175.254 175.254 175.273 -0.019 RESID 91 (E): CA 54.653 54.653 55.475 -0.822 RESID 91 (E): CB 30.856 30.856 30.904 -0.048 RESID 91 (E): H 8.101 8.101 8.094 0.007 RESID 92 (I): N 122.683 122.683 121.325 1.358 RESID 92 (I): HA 4.234 4.234 4.812 -0.578 RESID 92 (I): C 173.710 173.710 174.536 -0.826 RESID 92 (I): CA 60.837 60.837 59.238 1.599 RESID 92 (I): CB 40.171 40.171 38.384 1.787 RESID 92 (I): H 8.042 8.042 7.677 0.365 RESID 93 (M): N 125.264 125.264 127.501 -2.237 RESID 93 (M): HA 5.215 5.215 5.937 -0.722 RESID 93 (M): C 173.454 173.454 174.120 -0.666 RESID 93 (M): CA 53.322 53.322 53.614 -0.292 RESID 93 (M): CB 36.570 36.570 37.269 -0.699 RESID 93 (M): H 9.187 9.187 9.077 0.110 RESID 94 (V): N 128.639 128.639 122.944 5.695 RESID 94 (V): HA 4.598 4.598 5.098 -0.500 RESID 94 (V): C 174.675 174.675 173.293 1.382 RESID 94 (V): CA 61.306 61.306 60.328 0.978 RESID 94 (V): CB 33.518 33.518 35.889 -2.371 RESID 94 (V): H 9.406 9.406 8.418 0.988 RESID 95 (A): N 132.577 132.577 131.884 0.693 RESID 95 (A): HA 5.735 5.735 5.268 0.467 RESID 95 (A): C 175.640 175.640 175.682 -0.042 RESID 95 (A): CA 50.191 50.191 50.179 0.012 RESID 95 (A): CB 20.210 20.210 20.466 -0.256 RESID 95 (A): H 10.008 10.008 9.260 0.748 RESID 96 (H): N 119.077 119.077 120.000 -0.923 RESID 96 (H): HA 5.347 5.347 5.003 0.344 RESID 96 (H): C 171.543 171.543 173.661 -2.118 RESID 96 (H): CA 53.870 53.870 53.860 0.010 RESID 96 (H): CB 32.578 32.578 33.188 -0.610 RESID 96 (H): H 8.972 8.972 8.651 0.321 RESID 97 (D): N 115.983 115.983 121.625 -5.642 RESID 97 (D): HA 4.695 4.695 4.303 0.392 RESID 97 (D): C 178.064 178.064 175.058 3.006 RESID 97 (D): CA 53.635 53.635 54.866 -1.231 RESID 97 (D): CB 40.249 40.249 40.746 -0.497 RESID 97 (D): H 10.517 10.517 8.559 1.958 RESID 98 (E): N 127.233 127.233 126.498 0.735 RESID 98 (E): HA 5.155 5.155 4.582 0.573 RESID 98 (E): C 174.932 174.932 175.404 -0.472 RESID 98 (E): CA 53.635 53.635 55.169 -1.534 RESID 98 (E): CB 33.439 33.439 33.006 0.433 RESID 98 (E): H 9.194 9.194 7.849 1.345 RESID 99 (L): N 132.858 132.858 123.679 9.179 RESID 99 (L): HA 4.626 4.626 4.541 0.085 RESID 99 (L): C 178.128 178.128 177.287 0.841 RESID 99 (L): CA 57.001 57.001 54.694 2.307 RESID 99 (L): CB 44.555 44.555 41.222 3.333 RESID 99 (L): H 8.692 8.692 8.707 -0.015 RESID 100 (D): N 113.733 113.733 119.842 -6.109 RESID 100 (D): HA 4.611 4.611 4.503 0.108 RESID 100 (D): C 175.276 175.276 176.338 -1.062 RESID 100 (D): CA 54.966 54.966 55.945 -0.979 RESID 100 (D): CB 40.876 40.876 41.310 -0.434 RESID 100 (D): H 9.191 9.191 8.318 0.873 RESID 101 (L): N 119.932 119.932 118.859 1.073 RESID 101 (L): HA 4.801 4.801 4.863 -0.062 RESID 101 (L): C 172.522 172.522 173.990 -1.468 RESID 101 (L): CA 51.365 51.365 51.535 -0.169 RESID 101 (L): CB 45.338 45.338 44.542 0.796 RESID 101 (L): H 7.427 7.427 7.156 0.271 RESID 103 (P): HA 4.481 4.481 4.316 0.165 RESID 103 (P): C 178.429 178.429 176.819 1.610 RESID 103 (P): CA 62.922 62.922 63.148 -0.226 RESID 103 (P): CB 31.422 31.422 30.855 0.568 RESID 104 (G): N 113.733 113.733 112.969 0.764 RESID 104 (G): C 172.144 172.144 172.534 -0.390 RESID 104 (G): CA 45.964 45.964 45.103 0.861 RESID 104 (G): H 9.826 9.826 8.671 1.155 RESID 105 (V): N 116.265 116.265 112.682 3.583 RESID 105 (V): HA 4.704 4.704 5.017 -0.313 RESID 105 (V): C 174.654 174.654 173.518 1.136 RESID 105 (V): CA 60.523 60.523 59.904 0.619 RESID 105 (V): CB 34.927 34.927 35.322 -0.395 RESID 105 (V): H 7.518 7.518 7.221 0.297 RESID 106 (A): N 129.764 129.764 125.520 4.244 RESID 106 (A): HA 5.415 5.415 5.264 0.151 RESID 106 (A): C 174.954 174.954 175.914 -0.960 RESID 106 (A): CA 51.521 51.521 50.078 1.443 RESID 106 (A): CB 23.733 23.733 22.027 1.706 RESID 106 (A): H 9.484 9.484 8.424 1.060 RESID 107 (K): N 113.733 113.733 120.007 -6.274 RESID 107 (K): HA 4.921 4.921 4.866 0.055 RESID 107 (K): C 176.262 176.262 174.890 1.372 RESID 107 (K): CA 54.574 54.574 55.409 -0.835 RESID 107 (K): CB 39.623 39.623 37.132 2.491 RESID 107 (K): H 8.184 8.184 7.983 0.201 RESID 108 (F): N 122.733 122.733 121.380 1.353 RESID 108 (F): HA 6.021 6.021 4.833 1.188 RESID 108 (F): C 177.828 177.828 175.436 2.392 RESID 108 (F): CA 56.688 56.688 56.989 -0.301 RESID 108 (F): CB 42.128 42.128 42.323 -0.195 RESID 108 (F): H 11.610 11.610 8.221 3.389 RESID 109 (K): N 122.733 122.733 121.326 1.407 RESID 109 (K): HA 4.603 4.603 4.708 -0.105 RESID 109 (K): C 173.152 173.152 173.775 -0.623 RESID 109 (K): CA 56.218 56.218 55.634 0.584 RESID 109 (K): CB 38.449 38.449 34.873 3.576 RESID 109 (K): H 9.275 9.275 9.013 0.262 RESID 110 (Q): N 126.952 126.952 124.845 2.107 RESID 110 (Q): HA 4.126 4.126 4.178 -0.052 RESID 110 (Q): C 175.040 175.040 175.832 -0.792 RESID 110 (Q): CA 55.891 55.891 54.703 1.188 RESID 110 (Q): CB 29.447 29.447 31.067 -1.620 RESID 110 (Q): H 8.910 8.910 8.361 0.549 RESID 111 (G): N 113.910 113.910 113.265 0.645 RESID 111 (G): C 171.543 171.543 173.065 -1.522 RESID 111 (G): CA 44.633 44.633 44.540 0.093 RESID 111 (G): H 7.170 7.170 8.076 -0.906 RESID 112 (G): N 102.365 102.365 109.448 -7.083 RESID 112 (G): C 174.954 174.954 173.007 1.947 RESID 112 (G): CA 43.381 43.381 44.102 -0.721 RESID 112 (G): H 7.634 7.634 7.967 -0.333 RESID 113 (G): N 104.247 104.247 107.786 -3.539 RESID 113 (G): C 174.737 174.737 173.333 1.404 RESID 113 (G): CA 44.405 44.405 44.512 -0.107 RESID 113 (G): H 8.109 8.109 8.445 -0.336 RESID 114 (H): N 114.133 114.133 118.728 -4.595 RESID 114 (H): HA 4.521 4.521 4.883 -0.362 RESID 114 (H): CA 55.197 55.197 54.372 0.825 RESID 114 (H): CB 31.659 31.659 30.432 1.227 RESID 114 (H): H 7.472 7.472 8.432 -0.960 RESID 115 (G): N 111.756 111.756 107.657 4.099 RESID 115 (G): C 175.298 175.298 175.178 0.120 RESID 115 (G): CA 46.908 46.908 44.401 2.507 RESID 115 (G): H 8.472 8.472 8.483 -0.011 RESID 116 (G): N 112.890 112.890 109.316 3.574 RESID 116 (G): C 174.010 174.010 173.949 0.061 RESID 116 (G): CA 44.718 44.718 45.117 -0.399 RESID 116 (G): H 11.124 11.124 8.674 2.450 RESID 117 (H): N 124.702 124.702 121.028 3.674 RESID 117 (H): HA 4.534 4.534 4.880 -0.346 RESID 117 (H): C 177.485 177.485 174.798 2.687 RESID 117 (H): CA 57.152 57.152 55.046 2.106 RESID 117 (H): CB 32.422 32.422 33.060 -0.638 RESID 117 (H): H 8.275 8.275 7.970 0.305 RESID 118 (N): HA 4.353 4.353 4.271 0.082 RESID 118 (N): C 178.751 178.751 177.033 1.718 RESID 118 (N): CA 56.610 56.610 56.895 -0.285 RESID 118 (N): CB 38.214 38.214 38.022 0.192 RESID 119 (G): N 112.608 112.608 108.627 3.981 RESID 119 (G): C 177.163 177.163 176.005 1.158 RESID 119 (G): CA 47.373 47.373 47.200 0.173 RESID 119 (G): H 9.608 9.608 7.702 1.906 RESID 120 (L): N 125.827 125.827 122.226 3.601 RESID 120 (L): HA 3.973 3.973 4.187 -0.214 RESID 120 (L): C 178.729 178.729 179.224 -0.495 RESID 120 (L): CA 57.940 57.940 56.762 1.178 RESID 120 (L): CB 42.833 42.833 40.578 2.255 RESID 120 (L): H 8.199 8.199 8.222 -0.023 RESID 121 (K): N 119.921 119.921 120.813 -0.892 RESID 121 (K): HA 3.681 3.681 3.909 -0.228 RESID 121 (K): C 178.708 178.708 179.267 -0.559 RESID 121 (K): CA 60.837 60.837 58.982 1.855 RESID 121 (K): CB 33.204 33.204 31.724 1.480 RESID 121 (K): H 8.760 8.760 8.455 0.305 RESID 122 (D): N 117.389 117.389 119.209 -1.820 RESID 122 (D): HA 4.550 4.550 4.401 0.149 RESID 122 (D): C 178.107 178.107 178.139 -0.032 RESID 122 (D): CA 58.175 58.175 57.320 0.855 RESID 122 (D): CB 43.694 43.694 40.760 2.934 RESID 122 (D): H 7.245 7.245 8.488 -1.243 RESID 123 (T): N 116.546 116.546 115.896 0.650 RESID 123 (T): HA 3.830 3.830 3.954 -0.124 RESID 123 (T): C 174.696 174.696 176.531 -1.835 RESID 123 (T): CA 69.447 69.447 66.592 2.855 RESID 123 (T): CB 67.803 67.803 68.722 -0.919 RESID 123 (T): H 7.639 7.639 7.683 -0.044 RESID 124 (I): N 118.736 118.736 120.287 -1.551 RESID 124 (I): HA 4.393 4.393 3.789 0.604 RESID 124 (I): C 179.051 179.051 177.742 1.309 RESID 124 (I): CA 65.453 65.453 62.370 3.083 RESID 124 (I): CB 39.578 39.578 36.502 3.076 RESID 124 (I): H 8.078 8.078 7.195 0.883 RESID 125 (S): N 110.921 110.921 117.389 -6.468 RESID 125 (S): HA 4.177 4.177 4.133 0.044 RESID 125 (S): C 178.729 178.729 176.191 2.538 RESID 125 (S): CA 61.619 61.619 61.505 0.114 RESID 125 (S): CB 63.263 63.263 62.746 0.517 RESID 125 (S): H 7.397 7.397 8.322 -0.925 RESID 126 (K): N 119.572 119.572 119.646 -0.074 RESID 126 (K): HA 4.247 4.247 4.125 0.122 RESID 126 (K): C 178.407 178.407 177.844 0.563 RESID 126 (K): CA 58.019 58.019 58.052 -0.033 RESID 126 (K): CB 31.874 31.874 32.426 -0.552 RESID 126 (K): H 8.457 8.457 8.154 0.303 RESID 127 (L): N 119.633 119.633 117.152 2.481 RESID 127 (L): HA 4.565 4.565 4.390 0.175 RESID 127 (L): C 176.542 176.542 178.419 -1.877 RESID 127 (L): CA 54.291 54.291 55.224 -0.933 RESID 127 (L): CB 40.451 40.451 42.802 -2.351 RESID 127 (L): H 7.753 7.753 7.490 0.263 RESID 128 (G): N 107.827 107.827 108.815 -0.988 RESID 128 (G): C 179.094 179.094 174.995 4.099 RESID 128 (G): CA 46.903 46.903 46.827 0.076 RESID 128 (G): H 7.773 7.773 8.512 -0.739 RESID 129 (N): N 115.879 115.879 121.546 -5.667 RESID 129 (N): HA 4.352 4.352 4.822 -0.470 RESID 129 (N): C 175.028 175.028 174.366 0.662 RESID 129 (N): CA 54.261 54.261 52.717 1.544 RESID 129 (N): CB 37.040 37.040 38.842 -1.802 RESID 129 (N): H 8.246 8.246 8.468 -0.222 RESID 131 (K): HA 4.694 4.694 4.784 -0.090 RESID 131 (K): C 178.450 178.450 175.721 2.729 RESID 131 (K): CA 56.554 56.554 55.492 1.062 RESID 131 (K): CB 33.204 33.204 33.453 -0.249 RESID 132 (E): N 119.297 119.297 119.538 -0.241 RESID 132 (E): HA 3.873 3.873 4.280 -0.407 RESID 132 (E): C 175.318 175.318 175.110 0.208 RESID 132 (E): CA 56.923 56.923 54.922 2.001 RESID 132 (E): CB 27.803 27.803 30.206 -2.403 RESID 132 (E): H 8.699 8.699 7.955 0.744 RESID 133 (F): N 114.296 114.296 116.943 -2.647 RESID 133 (F): HA 5.067 5.067 5.267 -0.200 RESID 133 (F): C 177.785 177.785 174.889 2.896 RESID 133 (F): CA 55.201 55.201 55.515 -0.314 RESID 133 (F): CB 40.249 40.249 38.770 1.480 RESID 133 (F): H 6.669 6.669 7.533 -0.864 RESID 134 (Y): N 121.046 121.046 123.020 -1.974 RESID 134 (Y): HA 4.973 4.973 5.071 -0.098 RESID 134 (Y): C 176.219 176.219 175.751 0.468 RESID 134 (Y): CA 59.506 59.506 58.008 1.498 RESID 134 (Y): CB 41.658 41.658 40.091 1.567 RESID 134 (Y): H 9.230 9.230 8.227 1.003 RESID 135 (R): N 119.639 119.639 119.756 -0.117 RESID 135 (R): HA 5.908 5.908 4.942 0.966 RESID 135 (R): C 174.353 174.353 173.723 0.630 RESID 135 (R): CA 54.758 54.758 55.269 -0.511 RESID 135 (R): CB 32.187 32.187 33.583 -1.396 RESID 135 (R): H 9.896 9.896 8.858 1.038 RESID 136 (L): N 126.108 126.108 116.823 9.285 RESID 136 (L): HA 4.858 4.858 5.077 -0.219 RESID 136 (L): C 173.131 173.131 175.405 -2.274 RESID 136 (L): CA 54.731 54.731 53.157 1.575 RESID 136 (L): CB 42.989 42.989 45.466 -2.477 RESID 136 (L): H 8.601 8.601 8.248 0.353 RESID 137 (R): N 124.421 124.421 118.622 5.799 RESID 137 (R): HA 3.540 3.540 5.213 -1.673 RESID 137 (R): C 174.010 174.010 175.152 -1.142 RESID 137 (R): CA 54.484 54.484 53.566 0.918 RESID 137 (R): CB 32.265 32.265 32.844 -0.579 RESID 137 (R): H 9.230 9.230 8.733 0.497 RESID 138 (L): N 125.827 125.827 124.212 1.615 RESID 138 (L): HA 4.449 4.449 4.690 -0.241 RESID 138 (L): C 175.940 175.940 176.666 -0.726 RESID 138 (L): CA 53.870 53.870 53.423 0.447 RESID 138 (L): CB 41.580 41.580 43.379 -1.799 RESID 138 (L): H 8.640 8.640 7.872 0.768 RESID 139 (G): N 113.171 113.171 110.856 2.315 RESID 139 (G): C 174.353 174.353 173.742 0.611 RESID 139 (G): CA 48.782 48.782 45.011 3.771 RESID 139 (G): H 8.578 8.578 8.601 -0.023 RESID 140 (I): N 112.046 112.046 120.335 -8.289 RESID 140 (I): HA 4.761 4.761 4.479 0.282 RESID 140 (I): C 178.707 178.707 174.387 4.320 RESID 140 (I): CA 60.837 60.837 59.878 0.959 RESID 140 (I): CB 42.050 42.050 39.048 3.002 RESID 140 (I): H 8.125 8.125 7.919 0.206 RESID 141 (G): N 116.265 116.265 108.688 7.577 RESID 141 (G): C 167.232 167.232 172.865 -5.633 RESID 141 (G): CA 45.416 45.416 44.058 1.358 RESID 141 (G): H 9.411 9.411 7.842 1.569 RESID 142 (H): N 113.452 113.452 121.087 -7.635 RESID 142 (H): HA 4.365 4.365 4.730 -0.365 RESID 142 (H): C 175.640 175.640 172.431 3.209 RESID 142 (H): CA 53.087 53.087 51.992 1.095 RESID 142 (H): CB 34.613 34.613 30.169 4.444 RESID 142 (H): H 7.578 7.578 7.951 -0.373 RESID 143 (P): HA 4.623 4.623 4.113 0.510 RESID 143 (P): C 176.842 176.842 176.023 0.819 RESID 143 (P): CA 62.922 62.922 63.273 -0.350 RESID 143 (P): CB 32.828 32.828 30.985 1.843 RESID 144 (G): N 106.468 106.468 111.278 -4.810 RESID 144 (G): C 173.411 173.411 173.573 -0.162 RESID 144 (G): CA 45.221 45.221 44.515 0.706 RESID 144 (G): H 8.133 8.133 7.612 0.521 RESID 145 (H): N 117.271 117.271 121.632 -4.361 RESID 145 (H): HA 4.534 4.534 4.827 -0.293 RESID 145 (H): C 176.636 176.636 176.384 0.252 RESID 145 (H): CA 57.079 57.079 56.338 0.741 RESID 145 (H): CB 34.144 34.144 31.342 2.802 RESID 145 (H): H 7.067 7.067 8.779 -1.712 RESID 146 (K): HA 4.242 4.242 4.333 -0.091 RESID 146 (K): C 178.429 178.429 178.096 0.333 RESID 146 (K): CA 59.547 59.547 59.429 0.118 RESID 146 (K): CB 32.266 32.266 32.827 -0.561 RESID 147 (D): N 122.171 122.171 119.735 2.436 RESID 147 (D): HA 4.637 4.637 4.564 0.073 RESID 147 (D): C 177.442 177.442 176.718 0.724 RESID 147 (D): CA 56.140 56.140 56.727 -0.588 RESID 147 (D): CB 40.093 40.093 40.790 -0.697 RESID 147 (D): H 10.805 10.805 8.765 2.040 RESID 148 (K): N 116.546 116.546 118.560 -2.014 RESID 148 (K): HA 4.514 4.514 4.529 -0.015 RESID 148 (K): C 177.163 177.163 177.225 -0.062 RESID 148 (K): CA 55.827 55.827 54.889 0.938 RESID 148 (K): CB 34.613 34.613 31.193 3.420 RESID 148 (K): H 7.775 7.775 8.300 -0.525 RESID 149 (V): N 121.046 121.046 117.788 3.258 RESID 149 (V): HA 3.245 3.245 2.868 0.377 RESID 149 (V): C 176.241 176.241 176.799 -0.558 RESID 149 (V): CA 68.195 68.195 65.249 2.946 RESID 149 (V): CB 32.109 32.109 31.216 0.893 RESID 149 (V): H 7.366 7.366 7.237 0.129 RESID 150 (A): N 121.889 121.889 121.640 0.249 RESID 150 (A): HA 4.049 4.049 3.861 0.188 RESID 150 (A): C 180.016 180.016 179.543 0.473 RESID 150 (A): CA 55.827 55.827 54.589 1.238 RESID 150 (A): CB 17.627 17.627 17.855 -0.228 RESID 150 (A): H 8.675 8.675 8.153 0.522 RESID 151 (G): N 102.202 102.202 107.051 -4.849 RESID 151 (G): C 175.919 175.919 175.486 0.433 RESID 151 (G): CA 45.964 45.964 47.053 -1.089 RESID 151 (G): H 8.366 8.366 8.125 0.241 RESID 152 (Y): N 123.296 123.296 117.910 5.386 RESID 152 (Y): HA 4.231 4.231 4.289 -0.058 RESID 152 (Y): C 179.694 179.694 177.078 2.616 RESID 152 (Y): CA 61.385 61.385 58.306 3.079 RESID 152 (Y): CB 40.484 40.484 37.385 3.099 RESID 152 (Y): H 7.942 7.942 6.804 1.138 RESID 153 (V): N 112.890 112.890 119.353 -6.463 RESID 153 (V): HA 4.028 4.028 3.997 0.031 RESID 153 (V): C 175.620 175.620 176.991 -1.371 RESID 153 (V): CA 65.142 65.142 65.211 -0.069 RESID 153 (V): CB 31.091 31.091 32.406 -1.315 RESID 153 (V): H 8.618 8.618 7.652 0.966 RESID 154 (L): N 117.108 117.108 110.608 6.500 RESID 154 (L): HA 4.717 4.717 4.754 -0.037 RESID 154 (L): C 175.297 175.297 176.315 -1.018 RESID 154 (L): CA 53.948 53.948 53.591 0.357 RESID 154 (L): CB 40.641 40.641 41.982 -1.341 RESID 154 (L): H 6.897 6.897 8.144 -1.247 RESID 155 (G): N 107.827 107.827 109.543 -1.716 RESID 155 (G): C 171.844 171.844 172.950 -1.106 RESID 155 (G): CA 43.615 43.615 44.654 -1.038 RESID 155 (G): H 7.351 7.351 7.654 -0.303 RESID 156 (K): N 118.233 118.233 118.668 -0.435 RESID 156 (K): HA 4.656 4.656 4.711 -0.055 RESID 156 (K): C 176.541 176.541 176.718 -0.177 RESID 156 (K): CA 54.887 54.887 55.349 -0.462 RESID 156 (K): CB 33.518 33.518 33.746 -0.228 RESID 156 (K): H 8.154 8.154 8.354 -0.200 RESID 157 (A): N 130.608 130.608 129.401 1.207 RESID 157 (A): HA 4.394 4.394 4.701 -0.307 RESID 157 (A): C 175.876 175.876 175.413 0.463 RESID 157 (A): CA 50.895 50.895 49.521 1.374 RESID 157 (A): CB 17.784 17.784 18.419 -0.635 RESID 157 (A): H 9.777 9.777 8.421 1.356 RESID 158 (P): HA 4.516 4.516 4.536 -0.020 RESID 158 (P): C 176.532 176.532 177.166 -0.634 RESID 158 (P): CA 62.167 62.167 62.128 0.039 RESID 158 (P): CB 32.343 32.343 32.261 0.082 RESID 159 (A): N 123.733 123.733 125.226 -1.493 RESID 159 (A): HA 4.044 4.044 4.018 0.026 RESID 159 (A): C 179.706 179.706 179.200 0.506 RESID 159 (A): CA 56.766 56.766 55.667 1.099 RESID 159 (A): CB 18.879 18.879 18.146 0.733 RESID 159 (A): H 8.575 8.575 8.592 -0.017 RESID 160 (K): N 116.796 116.796 117.765 -0.969 RESID 160 (K): HA 4.157 4.157 4.329 -0.172 RESID 160 (K): C 179.115 179.115 178.893 0.222 RESID 160 (K): CA 58.958 58.958 58.841 0.117 RESID 160 (K): CB 31.561 31.561 31.380 0.181 RESID 160 (K): H 8.883 8.883 8.561 0.322 RESID 161 (E): N 118.514 118.514 120.983 -2.469 RESID 161 (E): HA 4.114 4.114 4.215 -0.101 RESID 161 (E): C 178.707 178.707 179.072 -0.365 RESID 161 (E): CA 59.349 59.349 58.715 0.634 RESID 161 (E): CB 31.247 31.247 29.336 1.911 RESID 161 (E): H 6.988 6.988 7.819 -0.831 RESID 162 (Q): N 120.202 120.202 118.891 1.311 RESID 162 (Q): HA 3.700 3.700 4.013 -0.313 RESID 162 (Q): C 177.184 177.184 178.803 -1.619 RESID 162 (Q): CA 58.019 58.019 58.727 -0.708 RESID 162 (Q): CB 28.273 28.273 28.464 -0.191 RESID 162 (Q): H 8.988 8.988 8.550 0.438 RESID 163 (E): N 117.952 117.952 119.750 -1.798 RESID 163 (E): HA 4.140 4.140 4.150 -0.010 RESID 163 (E): C 180.273 180.273 178.741 1.532 RESID 163 (E): CA 59.897 59.897 59.199 0.698 RESID 163 (E): CB 29.760 29.760 29.414 0.346 RESID 163 (E): H 8.063 8.063 8.663 -0.600 RESID 164 (C): N 118.796 118.796 117.101 1.695 RESID 164 (C): HA 4.140 4.140 4.287 -0.147 RESID 164 (C): C 176.562 176.562 176.230 0.332 RESID 164 (C): CA 63.420 63.420 62.745 0.675 RESID 164 (C): CB 26.316 26.316 27.818 -1.502 RESID 164 (C): H 7.306 7.306 7.652 -0.346 RESID 165 (L): N 121.327 121.327 122.046 -0.719 RESID 165 (L): HA 4.297 4.297 4.145 0.152 RESID 165 (L): C 179.029 179.029 178.418 0.611 RESID 165 (L): CA 58.410 58.410 57.466 0.944 RESID 165 (L): CB 42.285 42.285 41.868 0.417 RESID 165 (L): H 8.357 8.357 8.183 0.174 RESID 166 (D): N 119.358 119.358 120.054 -0.696 RESID 166 (D): HA 4.231 4.231 4.473 -0.242 RESID 166 (D): C 179.029 179.029 177.843 1.186 RESID 166 (D): CA 57.392 57.392 57.344 0.048 RESID 166 (D): CB 39.701 39.701 40.677 -0.976 RESID 166 (D): H 9.169 9.169 8.570 0.599 RESID 167 (A): N 122.171 122.171 120.984 1.187 RESID 167 (A): HA 4.322 4.322 4.232 0.090 RESID 167 (A): C 180.616 180.616 179.230 1.386 RESID 167 (A): CA 54.966 54.966 54.775 0.191 RESID 167 (A): CB 18.488 18.488 18.319 0.170 RESID 167 (A): H 7.745 7.745 7.430 0.315 RESID 168 (A): N 122.452 122.452 119.723 2.729 RESID 168 (A): HA 4.064 4.064 4.594 -0.530 RESID 168 (A): C 180.917 180.917 179.385 1.532 RESID 168 (A): CA 55.435 55.435 54.339 1.096 RESID 168 (A): CB 17.705 17.705 18.416 -0.711 RESID 168 (A): H 8.164 8.164 7.663 0.501 RESID 169 (V): N 124.702 124.702 119.232 5.470 RESID 169 (V): HA 3.442 3.442 3.642 -0.200 RESID 169 (V): C 177.442 177.442 177.317 0.125 RESID 169 (V): CA 67.725 67.725 67.300 0.425 RESID 169 (V): CB 31.639 31.639 31.707 -0.068 RESID 169 (V): H 9.052 9.052 7.507 1.545 RESID 170 (D): N 119.358 119.358 120.216 -0.858 RESID 170 (D): HA 4.235 4.235 4.202 0.033 RESID 170 (D): C 178.750 178.750 178.405 0.345 RESID 170 (D): CA 57.862 57.862 58.023 -0.161 RESID 170 (D): CB 40.719 40.719 40.764 -0.045 RESID 170 (D): H 8.139 8.139 7.724 0.415 RESID 171 (E): N 119.639 119.639 119.184 0.455 RESID 171 (E): HA 4.142 4.142 3.695 0.447 RESID 171 (E): C 179.050 179.050 178.940 0.110 RESID 171 (E): CA 58.175 58.175 58.955 -0.780 RESID 171 (E): CB 28.116 28.116 29.486 -1.370 RESID 171 (E): H 7.821 7.821 7.777 0.044 RESID 172 (S): N 119.251 119.251 114.918 4.333 RESID 172 (S): HA 3.818 3.818 4.194 -0.376 RESID 172 (S): C 175.919 175.919 177.225 -1.306 RESID 172 (S): CA 64.594 64.594 61.342 3.252 RESID 172 (S): CB 62.794 62.794 62.935 -0.141 RESID 172 (S): H 8.457 8.457 7.979 0.478 RESID 173 (V): N 121.889 121.889 117.980 3.909 RESID 173 (V): HA 3.462 3.462 3.846 -0.384 RESID 173 (V): C 178.407 178.407 177.280 1.127 RESID 173 (V): CA 67.803 67.803 65.593 2.210 RESID 173 (V): CB 31.404 31.404 30.785 0.619 RESID 173 (V): H 8.316 8.316 8.289 0.027 RESID 174 (R): N 118.796 118.796 118.737 0.059 RESID 174 (R): HA 4.132 4.132 4.296 -0.164 RESID 174 (R): C 180.938 180.938 178.406 2.532 RESID 174 (R): CA 59.506 59.506 58.712 0.795 RESID 174 (R): CB 30.073 30.073 30.174 -0.101 RESID 174 (R): H 7.669 7.669 7.509 0.160 RESID 175 (C): N 117.070 117.070 117.754 -0.684 RESID 175 (C): HA 4.327 4.327 4.353 -0.026 RESID 175 (C): C 176.541 176.541 176.208 0.333 RESID 175 (C): CA 64.437 64.437 60.473 3.964 RESID 175 (C): CB 27.255 27.255 26.879 0.376 RESID 175 (C): H 8.649 8.649 7.878 0.771 RESID 176 (L): N 125.264 125.264 120.799 4.465 RESID 176 (L): HA 4.080 4.080 4.123 -0.043 RESID 176 (L): C 178.450 178.450 179.146 -0.696 RESID 176 (L): CA 57.862 57.862 57.127 0.736 RESID 176 (L): CB 41.893 41.893 41.281 0.612 RESID 176 (L): H 8.699 8.699 7.687 1.012 RESID 177 (E): N 118.260 118.260 120.418 -2.158 RESID 177 (E): HA 3.761 3.761 4.055 -0.294 RESID 177 (E): C 179.029 179.029 178.886 0.143 RESID 177 (E): CA 60.523 60.523 59.462 1.061 RESID 177 (E): CB 29.212 29.212 29.710 -0.498 RESID 177 (E): H 7.533 7.533 7.497 0.036 RESID 178 (I): N 118.788 118.788 120.040 -1.252 RESID 178 (I): HA 3.677 3.677 3.854 -0.177 RESID 178 (I): C 177.785 177.785 178.713 -0.928 RESID 178 (I): CA 65.142 65.142 63.411 1.731 RESID 178 (I): CB 38.527 38.527 36.921 1.606 RESID 178 (I): H 7.384 7.384 7.430 -0.046 RESID 179 (L): N 123.577 123.577 120.681 2.896 RESID 179 (L): HA 3.700 3.700 3.962 -0.262 RESID 179 (L): C 178.129 178.129 178.276 -0.147 RESID 179 (L): CA 58.645 58.645 58.347 0.298 RESID 179 (L): CB 41.893 41.893 42.087 -0.194 RESID 179 (L): H 8.503 8.503 8.343 0.160 RESID 180 (M): N 113.171 113.171 114.135 -0.964 RESID 180 (M): HA 4.186 4.186 4.307 -0.121 RESID 180 (M): C 176.498 176.498 177.715 -1.217 RESID 180 (M): CA 55.905 55.905 57.799 -1.894 RESID 180 (M): CB 31.013 31.013 33.020 -2.007 RESID 180 (M): H 7.139 7.139 7.439 -0.300 RESID 181 (K): N 117.952 117.952 115.401 2.551 RESID 181 (K): HA 4.273 4.273 4.422 -0.149 RESID 181 (K): C 176.542 176.542 177.341 -0.799 RESID 181 (K): CA 58.723 58.723 57.104 1.619 RESID 181 (K): CB 34.927 34.927 33.257 1.670 RESID 181 (K): H 7.665 7.665 7.706 -0.041 RESID 182 (D): N 116.827 116.827 118.611 -1.784 RESID 182 (D): HA 4.920 4.920 4.812 0.108 RESID 182 (D): C 177.485 177.485 175.517 1.968 RESID 182 (D): CA 54.887 54.887 54.741 0.146 RESID 182 (D): CB 44.790 44.790 43.030 1.760 RESID 182 (D): H 9.191 9.191 8.270 0.921 RESID 183 (G): N 110.358 110.358 107.788 2.570 RESID 183 (G): C 173.410 173.410 174.699 -1.289 RESID 183 (G): CA 44.641 44.641 44.596 0.044 RESID 183 (G): H 7.745 7.745 7.607 0.138 RESID 184 (L): N 118.796 118.796 117.916 0.880 RESID 184 (L): HA 3.700 3.700 4.003 -0.303 RESID 184 (L): C 177.506 177.506 177.888 -0.382 RESID 184 (L): CA 58.410 58.410 57.324 1.087 RESID 184 (L): CB 42.206 42.206 41.065 1.141 RESID 184 (L): H 8.381 8.381 8.542 -0.161 RESID 185 (T): N 115.421 115.421 110.728 4.693 RESID 185 (T): HA 3.819 3.819 3.897 -0.078 RESID 185 (T): C 176.520 176.520 176.463 0.057 RESID 185 (T): CA 67.021 67.021 65.240 1.781 RESID 185 (T): CB 68.351 68.351 68.342 0.009 RESID 185 (T): H 8.336 8.336 7.914 0.422 RESID 186 (K): N 120.202 120.202 121.966 -1.764 RESID 186 (K): HA 3.958 3.958 4.090 -0.132 RESID 186 (K): C 179.329 179.329 178.699 0.630 RESID 186 (K): CA 59.547 59.547 58.774 0.773 RESID 186 (K): CB 32.343 32.343 31.698 0.645 RESID 186 (K): H 8.237 8.237 7.539 0.698 RESID 187 (A): N 121.889 121.889 121.881 0.008 RESID 187 (A): HA 3.913 3.913 4.088 -0.175 RESID 187 (A): C 178.772 178.772 179.738 -0.966 RESID 187 (A): CA 55.905 55.905 55.138 0.767 RESID 187 (A): CB 19.584 19.584 18.063 1.521 RESID 187 (A): H 7.566 7.566 7.541 0.025 RESID 188 (Q): N 117.952 117.952 119.217 -1.265 RESID 188 (Q): HA 3.809 3.809 4.109 -0.300 RESID 188 (Q): C 176.863 176.863 178.242 -1.379 RESID 188 (Q): CA 59.036 59.036 58.616 0.420 RESID 188 (Q): CB 29.056 29.056 28.267 0.789 RESID 188 (Q): H 9.125 9.125 8.218 0.907 RESID 189 (N): N 117.100 117.100 118.241 -1.141 RESID 189 (N): HA 4.426 4.426 4.501 -0.075 RESID 189 (N): C 177.463 177.463 177.754 -0.291 RESID 189 (N): CA 55.670 55.670 56.369 -0.699 RESID 189 (N): CB 37.979 37.979 38.331 -0.352 RESID 189 (N): H 8.275 8.275 8.234 0.041 RESID 190 (R): N 117.389 117.389 120.043 -2.654 RESID 190 (R): HA 4.495 4.495 4.140 0.355 RESID 190 (R): C 178.428 178.428 178.976 -0.548 RESID 190 (R): CA 59.036 59.036 58.740 0.296 RESID 190 (R): CB 29.760 29.760 29.814 -0.054 RESID 190 (R): H 7.230 7.230 8.118 -0.888 RESID 191 (L): N 122.155 122.155 120.060 2.095 RESID 191 (L): HA 4.140 4.140 4.066 0.074 RESID 191 (L): C 179.373 179.373 179.282 0.091 RESID 191 (L): CA 58.645 58.645 58.115 0.530 RESID 191 (L): CB 41.502 41.502 41.804 -0.302 RESID 191 (L): H 8.624 8.624 8.716 -0.092 RESID 192 (H): N 113.452 113.452 115.912 -2.460 RESID 192 (H): HA 5.091 5.091 4.506 0.585 RESID 192 (H): C 177.163 177.163 176.408 0.755 RESID 192 (H): CA 57.001 57.001 58.257 -1.256 RESID 192 (H): CB 28.351 28.351 30.210 -1.859 RESID 192 (H): H 9.017 9.017 8.581 0.436 RESID 193 (T): N 110.077 110.077 114.641 -4.564 RESID 193 (T): HA 4.499 4.499 4.142 0.357 RESID 193 (T): C 174.053 174.053 174.550 -0.497 RESID 193 (T): CA 62.011 62.011 64.197 -2.186 RESID 193 (T): CB 69.995 69.995 70.024 -0.029 RESID 193 (T): H 7.632 7.632 7.509 0.123 RESID 194 (F): N 124.702 124.702 124.459 0.243 RESID 194 (F): HA 4.449 4.449 4.335 0.114 RESID 194 (F): C 175.640 175.640 173.776 1.864 RESID 194 (F): CA 59.271 59.271 59.090 0.181 RESID 194 (F): CB 39.858 39.858 39.813 0.045 RESID 194 (F): H 7.722 7.722 8.133 -0.411 RESID 195 (K): N 128.639 128.639 124.724 3.915 RESID 195 (K): HA 4.195 4.195 5.413 -1.218 RESID 195 (K): C 174.032 174.032 174.512 -0.480 RESID 195 (K): CA 56.453 56.453 53.507 2.946 RESID 195 (K): CB 34.927 34.927 36.309 -1.382 RESID 195 (K): H 7.615 7.615 7.511 0.104 RESID 196 (A): N 129.483 129.483 124.659 4.824 RESID 196 (A): HA 4.279 4.279 4.309 -0.030 RESID 196 (A): C 175.619 175.619 177.293 -1.674 RESID 196 (A): CA 52.148 52.148 52.554 -0.406 RESID 196 (A): CB 20.602 20.602 19.107 1.495 RESID 196 (A): H 8.324 8.324 8.220 0.104 N HA C CA CB H RESID 3 (S): -0.492 -0.196 -0.786 -1.665 0.045 -0.628 RESID 4 (Q): 4.977 -0.274 0.765 0.852 -1.515 0.719 RESID 5 (P): ----- -0.044 -0.456 1.744 0.128 ----- RESID 6 (I): -7.873 0.393 0.119 -3.623 -0.240 -0.398 RESID 7 (K): -4.656 -0.055 -0.760 0.563 3.066 0.987 RESID 8 (L): 7.672 -0.269 -3.486 -0.363 0.107 -0.079 RESID 9 (L): 9.418 -0.069 -2.226 0.745 1.423 -0.142 RESID 10 (V): 7.821 0.170 -1.027 -0.623 1.843 0.149 RESID 11 (G): 4.979 ----- -1.926 1.483 ----- 0.156 RESID 12 (L): -5.210 -0.506 1.052 1.533 -2.656 -0.707 RESID 13 (A): -2.231 -0.339 2.329 2.163 4.178 0.340 RESID 14 (N): -1.821 -0.294 -1.812 -0.993 2.414 0.720 RESID 17 (P): ----- 0.035 1.405 0.527 -0.223 ----- RESID 18 (E): 2.846 -0.077 -0.245 0.396 -0.117 0.809 RESID 19 (Y): -1.814 -1.200 -0.210 -0.361 1.651 -0.542 RESID 20 (A): 1.905 -0.180 0.940 1.905 1.006 -0.253 RESID 21 (K): 0.414 0.339 -0.210 -2.087 0.133 1.016 RESID 22 (T): -5.217 -0.014 0.217 -1.633 1.693 0.184 RESID 23 (R): -5.797 0.657 -0.979 1.483 1.688 -0.468 RESID 24 (H): -1.372 -0.952 -1.193 -2.013 1.202 -0.026 RESID 25 (N): -2.453 -0.018 0.179 0.073 -0.507 -0.178 RESID 26 (A): -3.833 0.867 -0.360 -1.162 0.113 -0.332 RESID 27 (G): -4.878 ----- 0.859 0.062 ----- 1.017 RESID 28 (A): -0.455 -0.238 0.233 1.751 -0.096 -0.383 RESID 29 (W): -2.669 0.364 1.818 -3.409 -1.155 -0.749 RESID 30 (V): 2.515 -0.330 -0.605 0.639 0.357 -0.256 RESID 31 (V): 2.162 -0.692 -0.433 2.407 0.775 -0.263 RESID 32 (E): -3.221 -0.150 1.529 0.447 0.756 1.327 RESID 33 (E): -0.299 0.467 -1.193 -0.412 -0.051 0.125 RESID 34 (L): 1.531 0.010 -0.399 0.573 0.935 0.951 RESID 35 (A): -3.327 -0.136 -0.843 0.633 -1.130 0.924 RESID 36 (R): 0.489 0.015 2.587 0.616 0.181 -0.039 RESID 37 (I): 1.832 -0.225 -0.149 1.000 0.400 0.454 RESID 38 (H): -0.617 -0.108 -1.932 -0.017 -0.109 -0.324 RESID 39 (N): 0.410 -0.030 0.496 0.613 0.325 -0.082 RESID 40 (V): 2.133 -0.219 -0.301 0.987 0.088 1.134 RESID 41 (T): 0.013 -0.099 0.007 -0.072 0.748 0.155 RESID 42 (L): -0.358 -0.111 -0.634 0.249 0.721 0.399 RESID 43 (K): -2.769 0.017 0.123 -0.426 2.138 -0.301 RESID 44 (N): -0.582 -0.342 -0.339 1.609 0.409 -0.037 RESID 45 (E): 3.677 -0.392 -1.739 0.946 0.602 0.196 RESID 46 (P): ----- -0.162 -2.426 -0.016 0.109 ----- RESID 47 (K): -0.406 -0.031 -1.686 0.489 -0.006 0.508 RESID 48 (F): -0.614 0.247 -2.025 -1.828 0.351 0.497 RESID 49 (F): -3.713 -0.325 -0.020 -0.914 -0.389 0.017 RESID 50 (G): 32.736 ----- -0.971 1.788 ----- -0.751 RESID 51 (L): -1.453 -0.229 1.936 -1.052 -0.004 0.364 RESID 52 (T): -10.433 0.168 0.600 -0.987 0.870 -0.043 RESID 53 (G): -5.056 ----- 0.239 0.817 ----- -1.136 RESID 54 (R): -0.281 -0.429 -1.749 0.486 0.450 0.105 RESID 55 (L): 1.694 -0.202 -0.928 0.836 -0.072 -0.192 RESID 56 (L): -4.314 -0.147 0.245 -0.439 1.160 -0.319 RESID 57 (I): 2.425 -0.379 0.206 1.695 -0.627 0.193 RESID 58 (N): 5.454 -0.039 0.376 -0.996 -0.055 0.389 RESID 59 (S): -7.178 -0.718 -0.922 1.981 -3.447 0.181 RESID 60 (Q): -0.818 -0.108 0.784 -0.576 -1.615 -0.045 RESID 61 (E): -1.239 0.157 -0.554 0.301 2.502 -0.060 RESID 62 (L): 2.229 -0.235 -0.193 -0.489 1.750 0.243 RESID 63 (R): -0.433 -0.444 0.268 1.432 -2.418 -1.247 RESID 64 (V): -8.389 0.337 0.834 -1.169 -0.981 -0.721 RESID 65 (L): -5.893 0.249 -0.004 -0.529 1.277 -0.120 RESID 66 (I): 0.685 -0.117 0.579 1.569 -0.149 -0.063 RESID 67 (P): ----- -0.332 0.858 0.549 0.958 ----- RESID 68 (T): -0.867 0.190 -1.973 -4.646 -1.702 1.142 RESID 69 (T): -9.151 -0.337 2.867 -0.759 2.921 -1.031 RESID 70 (F): -11.621 -0.175 3.893 3.922 0.238 -0.349 RESID 71 (M): 3.104 -0.109 1.373 1.078 -1.196 0.947 RESID 72 (N): -1.142 -0.421 -3.832 -0.447 -2.474 0.695 RESID 73 (L): -0.836 0.757 -0.600 -1.869 2.353 -0.193 RESID 74 (S): -3.516 -0.088 -1.092 1.437 3.913 -0.211 RESID 75 (G): -1.658 ----- -1.111 1.418 ----- 2.060 RESID 76 (K): -2.480 0.003 0.137 0.254 1.262 0.107 RESID 77 (A): -1.254 -0.012 -2.421 -0.297 2.172 -1.081 RESID 78 (I): -3.558 -0.550 -0.718 0.790 1.527 -0.419 RESID 79 (A): -5.403 0.035 0.084 -0.411 0.352 0.061 RESID 80 (A): -2.528 0.086 0.862 0.460 0.192 -0.601 RESID 81 (L): -0.556 -0.720 -0.110 1.291 1.008 -0.302 RESID 82 (A): 0.658 -0.069 0.562 1.110 -0.977 0.428 RESID 83 (N): -3.956 0.039 0.248 -0.585 -0.531 0.296 RESID 84 (F): 3.041 -0.374 0.188 1.905 1.277 -0.739 RESID 85 (Y): -5.950 0.594 -1.588 0.689 0.539 0.431 RESID 86 (Q): 4.260 0.068 0.388 0.705 -0.502 0.024 RESID 87 (I): 3.905 0.122 -0.582 2.401 2.895 1.604 RESID 88 (K): 1.960 -0.650 ----- 0.574 -0.190 0.642 RESID 89 (P): ----- -0.189 -1.727 0.487 -0.075 ----- RESID 90 (E): -3.126 -0.511 -1.119 0.730 -0.388 0.490 RESID 91 (E): -0.988 0.363 -0.019 -0.822 -0.048 0.007 RESID 92 (I): 1.358 -0.578 -0.826 1.599 1.787 0.365 RESID 93 (M): -2.237 -0.722 -0.666 -0.292 -0.699 0.110 RESID 94 (V): 5.695 -0.500 1.382 0.978 -2.371 0.988 RESID 95 (A): 0.693 0.467 -0.042 0.012 -0.256 0.748 RESID 96 (H): -0.923 0.344 -2.118 0.010 -0.610 0.321 RESID 97 (D): -5.642 0.392 3.006 -1.231 -0.497 1.958 RESID 98 (E): 0.735 0.573 -0.472 -1.534 0.433 1.345 RESID 99 (L): 9.179 0.085 0.841 2.307 3.333 -0.015 RESID 100 (D): -6.109 0.108 -1.062 -0.979 -0.434 0.873 RESID 101 (L): 1.073 -0.062 -1.468 -0.169 0.796 0.271 RESID 103 (P): ----- 0.165 1.610 -0.226 0.568 ----- RESID 104 (G): 0.764 ----- -0.390 0.861 ----- 1.155 RESID 105 (V): 3.583 -0.313 1.136 0.619 -0.395 0.297 RESID 106 (A): 4.244 0.151 -0.960 1.443 1.706 1.060 RESID 107 (K): -6.274 0.055 1.372 -0.835 2.491 0.201 RESID 108 (F): 1.353 1.188 2.392 -0.301 -0.195 3.389 RESID 109 (K): 1.407 -0.105 -0.623 0.584 3.576 0.262 RESID 110 (Q): 2.107 -0.052 -0.792 1.188 -1.620 0.549 RESID 111 (G): 0.645 ----- -1.522 0.093 ----- -0.906 RESID 112 (G): -7.083 ----- 1.947 -0.721 ----- -0.333 RESID 113 (G): -3.539 ----- 1.404 -0.107 ----- -0.336 RESID 114 (H): -4.595 -0.362 ----- 0.825 1.227 -0.960 RESID 115 (G): 4.099 ----- 0.120 2.507 ----- -0.011 RESID 116 (G): 3.574 ----- 0.061 -0.399 ----- 2.450 RESID 117 (H): 3.674 -0.346 2.687 2.106 -0.638 0.305 RESID 118 (N): ----- 0.082 1.718 -0.285 0.192 ----- RESID 119 (G): 3.981 ----- 1.158 0.173 ----- 1.906 RESID 120 (L): 3.601 -0.214 -0.495 1.178 2.255 -0.023 RESID 121 (K): -0.892 -0.228 -0.559 1.855 1.480 0.305 RESID 122 (D): -1.820 0.149 -0.032 0.855 2.934 -1.243 RESID 123 (T): 0.650 -0.124 -1.835 2.855 -0.919 -0.044 RESID 124 (I): -1.551 0.604 1.309 3.083 3.076 0.883 RESID 125 (S): -6.468 0.044 2.538 0.114 0.517 -0.925 RESID 126 (K): -0.074 0.122 0.563 -0.033 -0.552 0.303 RESID 127 (L): 2.481 0.175 -1.877 -0.933 -2.351 0.263 RESID 128 (G): -0.988 ----- 4.099 0.076 ----- -0.739 RESID 129 (N): -5.667 -0.470 0.662 1.544 -1.802 -0.222 RESID 131 (K): ----- -0.090 2.729 1.062 -0.249 ----- RESID 132 (E): -0.241 -0.407 0.208 2.001 -2.403 0.744 RESID 133 (F): -2.647 -0.200 2.896 -0.314 1.480 -0.864 RESID 134 (Y): -1.974 -0.098 0.468 1.498 1.567 1.003 RESID 135 (R): -0.117 0.966 0.630 -0.511 -1.396 1.038 RESID 136 (L): 9.285 -0.219 -2.274 1.575 -2.477 0.353 RESID 137 (R): 5.799 -1.673 -1.142 0.918 -0.579 0.497 RESID 138 (L): 1.615 -0.241 -0.726 0.447 -1.799 0.768 RESID 139 (G): 2.315 ----- 0.611 3.771 ----- -0.023 RESID 140 (I): -8.289 0.282 4.320 0.959 3.002 0.206 RESID 141 (G): 7.577 ----- -5.633 1.358 ----- 1.569 RESID 142 (H): -7.635 -0.365 3.209 1.095 4.444 -0.373 RESID 143 (P): ----- 0.510 0.819 -0.350 1.843 ----- RESID 144 (G): -4.810 ----- -0.162 0.706 ----- 0.521 RESID 145 (H): -4.361 -0.293 0.252 0.741 2.802 -1.712 RESID 146 (K): ----- -0.091 0.333 0.118 -0.561 ----- RESID 147 (D): 2.436 0.073 0.724 -0.588 -0.697 2.040 RESID 148 (K): -2.014 -0.015 -0.062 0.938 3.420 -0.525 RESID 149 (V): 3.258 0.377 -0.558 2.946 0.893 0.129 RESID 150 (A): 0.249 0.188 0.473 1.238 -0.228 0.522 RESID 151 (G): -4.849 ----- 0.433 -1.089 ----- 0.241 RESID 152 (Y): 5.386 -0.058 2.616 3.079 3.099 1.138 RESID 153 (V): -6.463 0.031 -1.371 -0.069 -1.315 0.966 RESID 154 (L): 6.500 -0.037 -1.018 0.357 -1.341 -1.247 RESID 155 (G): -1.716 ----- -1.106 -1.038 ----- -0.303 RESID 156 (K): -0.435 -0.055 -0.177 -0.462 -0.228 -0.200 RESID 157 (A): 1.207 -0.307 0.463 1.374 -0.635 1.356 RESID 158 (P): ----- -0.020 -0.634 0.039 0.082 ----- RESID 159 (A): -1.493 0.026 0.506 1.099 0.733 -0.017 RESID 160 (K): -0.969 -0.172 0.222 0.117 0.181 0.322 RESID 161 (E): -2.469 -0.101 -0.365 0.634 1.911 -0.831 RESID 162 (Q): 1.311 -0.313 -1.619 -0.708 -0.191 0.438 RESID 163 (E): -1.798 -0.010 1.532 0.698 0.346 -0.600 RESID 164 (C): 1.695 -0.147 0.332 0.675 -1.502 -0.346 RESID 165 (L): -0.719 0.152 0.611 0.944 0.417 0.174 RESID 166 (D): -0.696 -0.242 1.186 0.048 -0.976 0.599 RESID 167 (A): 1.187 0.090 1.386 0.191 0.170 0.315 RESID 168 (A): 2.729 -0.530 1.532 1.096 -0.711 0.501 RESID 169 (V): 5.470 -0.200 0.125 0.425 -0.068 1.545 RESID 170 (D): -0.858 0.033 0.345 -0.161 -0.045 0.415 RESID 171 (E): 0.455 0.447 0.110 -0.780 -1.370 0.044 RESID 172 (S): 4.333 -0.376 -1.306 3.252 -0.141 0.478 RESID 173 (V): 3.909 -0.384 1.127 2.210 0.619 0.027 RESID 174 (R): 0.059 -0.164 2.532 0.795 -0.101 0.160 RESID 175 (C): -0.684 -0.026 0.333 3.964 0.376 0.771 RESID 176 (L): 4.465 -0.043 -0.696 0.736 0.612 1.012 RESID 177 (E): -2.158 -0.294 0.143 1.061 -0.498 0.036 RESID 178 (I): -1.252 -0.177 -0.928 1.731 1.606 -0.046 RESID 179 (L): 2.896 -0.262 -0.147 0.298 -0.194 0.160 RESID 180 (M): -0.964 -0.121 -1.217 -1.894 -2.007 -0.300 RESID 181 (K): 2.551 -0.149 -0.799 1.619 1.670 -0.041 RESID 182 (D): -1.784 0.108 1.968 0.146 1.760 0.921 RESID 183 (G): 2.570 ----- -1.289 0.044 ----- 0.138 RESID 184 (L): 0.880 -0.303 -0.382 1.087 1.141 -0.161 RESID 185 (T): 4.693 -0.078 0.057 1.781 0.009 0.422 RESID 186 (K): -1.764 -0.132 0.630 0.773 0.645 0.698 RESID 187 (A): 0.008 -0.175 -0.966 0.767 1.521 0.025 RESID 188 (Q): -1.265 -0.300 -1.379 0.420 0.789 0.907 RESID 189 (N): -1.141 -0.075 -0.291 -0.699 -0.352 0.041 RESID 190 (R): -2.654 0.355 -0.548 0.296 -0.054 -0.888 RESID 191 (L): 2.095 0.074 0.091 0.530 -0.302 -0.092 RESID 192 (H): -2.460 0.585 0.755 -1.256 -1.859 0.436 RESID 193 (T): -4.564 0.357 -0.497 -2.186 -0.029 0.123 RESID 194 (F): 0.243 0.114 1.864 0.181 0.045 -0.411 RESID 195 (K): 3.915 -1.218 -0.480 2.946 -1.382 0.104 RESID 196 (A): 4.824 -0.030 -1.674 -0.406 1.495 0.104 DATA CS_STAT_INFO N RMS: 4.564 ppm Count: 180 Average Difference: 0.150 +/- 4.575 ppm DATA CS_STAT_INFO HA RMS: 0.407 ppm Count: 210 Average Difference: 0.088 +/- 0.398 ppm DATA CS_STAT_INFO C RMS: 1.412 ppm Count: 189 Average Difference: -0.017 +/- 1.416 ppm DATA CS_STAT_INFO CA RMS: 1.362 ppm Count: 191 Average Difference: -0.438 +/- 1.293 ppm DATA CS_STAT_INFO CB RMS: 1.483 ppm Count: 172 Average Difference: -0.343 +/- 1.447 ppm DATA CS_STAT_INFO HN RMS: 0.753 ppm Count: 180 Average Difference: -0.209 +/- 0.726 ppm