For BMRB entry 19834: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 2 (S): N 110.845 110.845 115.416 -4.571 RESID 2 (S): HA 4.699 4.699 4.103 0.596 RESID 2 (S): C 173.682 173.682 173.918 -0.236 RESID 2 (S): CA 58.139 58.139 59.298 -1.159 RESID 2 (S): CB 64.156 64.156 62.416 1.740 RESID 2 (S): H 8.128 8.128 8.508 -0.380 RESID 3 (I): N 121.740 121.740 121.992 -0.252 RESID 3 (I): HA 4.472 4.472 4.188 0.284 RESID 3 (I): C 175.412 175.412 175.768 -0.356 RESID 3 (I): CA 60.092 60.092 62.554 -2.462 RESID 3 (I): CB 38.674 38.674 38.768 -0.094 RESID 3 (I): H 7.989 7.989 7.882 0.107 RESID 4 (E): N 125.919 125.919 119.295 6.624 RESID 4 (E): HA 4.536 4.536 4.265 0.271 RESID 4 (E): C 174.727 174.727 175.641 -0.914 RESID 4 (E): CA 55.310 55.310 57.022 -1.712 RESID 4 (E): CB 32.012 32.012 29.254 2.758 RESID 4 (E): H 8.470 8.470 8.010 0.460 RESID 5 (I): N 123.008 123.008 119.781 3.227 RESID 5 (I): HA 4.380 4.380 4.493 -0.113 RESID 5 (I): C 178.551 178.551 174.869 3.682 RESID 5 (I): CA 59.914 59.914 60.265 -0.351 RESID 5 (I): CB 39.507 39.507 39.828 -0.321 RESID 5 (I): H 8.222 8.222 7.756 0.466 RESID 6 (Y): N 109.451 109.451 120.115 -10.664 RESID 6 (Y): HA 4.147 4.147 4.992 -0.845 RESID 6 (Y): CA 63.733 63.733 60.175 3.558 RESID 6 (Y): H 7.513 7.513 8.519 -1.006 RESID 7 (P): HA 4.299 4.299 4.470 -0.171 RESID 7 (P): C 174.342 174.342 175.780 -1.438 RESID 7 (P): CA 56.962 56.962 64.435 -7.473 RESID 7 (P): CB 34.507 34.507 30.220 4.287 RESID 8 (D): N 117.358 117.358 121.252 -3.894 RESID 8 (D): HA 4.704 4.704 4.556 0.148 RESID 8 (D): C 176.579 176.579 175.075 1.504 RESID 8 (D): CA 53.354 53.354 55.315 -1.961 RESID 8 (D): CB 40.121 40.121 41.625 -1.504 RESID 8 (D): H 7.904 7.904 8.436 -0.532 RESID 9 (D): N 121.829 121.829 119.193 2.636 RESID 9 (D): HA 4.323 4.323 4.621 -0.298 RESID 9 (D): C 177.323 177.323 176.139 1.184 RESID 9 (D): CA 56.284 56.284 54.389 1.895 RESID 9 (D): CB 40.717 40.717 41.672 -0.955 RESID 9 (D): H 8.196 8.196 8.272 -0.076 RESID 10 (G): N 107.549 107.549 107.029 0.520 RESID 10 (G): C 174.186 174.186 172.827 1.359 RESID 10 (G): CA 45.278 45.278 45.291 -0.013 RESID 10 (G): H 8.569 8.569 8.234 0.335 RESID 11 (N): N 118.906 118.906 115.806 3.100 RESID 11 (N): HA 4.500 4.500 4.896 -0.396 RESID 11 (N): C 174.569 174.569 173.560 1.009 RESID 11 (N): CA 53.962 53.962 53.422 0.540 RESID 11 (N): CB 37.494 37.494 40.686 -3.192 RESID 11 (N): H 8.401 8.401 7.875 0.526 RESID 12 (T): N 123.337 123.337 115.407 7.930 RESID 12 (T): HA 5.372 5.372 4.336 1.036 RESID 12 (T): C 169.440 169.440 172.774 -3.334 RESID 12 (T): CA 57.228 57.228 62.148 -4.920 RESID 12 (T): CB 72.050 72.050 69.726 2.324 RESID 12 (T): H 8.924 8.924 8.223 0.701 RESID 13 (L): N 113.368 113.368 125.374 -12.006 RESID 13 (L): HA 4.728 4.728 4.332 0.396 RESID 13 (L): CA 58.007 58.007 55.232 2.775 RESID 13 (L): H 7.287 7.287 7.732 -0.445 RESID 14 (P): HA 4.007 4.007 4.364 -0.357 RESID 14 (P): C 174.250 174.250 176.092 -1.842 RESID 14 (P): CA 59.901 59.901 64.218 -4.316 RESID 14 (P): CB 35.910 35.910 31.828 4.082 RESID 15 (Y): N 113.244 113.244 116.159 -2.915 RESID 15 (Y): HA 5.086 5.086 4.708 0.378 RESID 15 (Y): C 173.670 173.670 176.128 -2.458 RESID 15 (Y): CA 57.443 57.443 58.163 -0.719 RESID 15 (Y): CB 39.710 39.710 38.640 1.070 RESID 15 (Y): H 7.966 7.966 7.532 0.434 RESID 16 (Q): N 126.124 126.124 118.656 7.468 RESID 16 (Q): HA 5.531 5.531 4.075 1.456 RESID 16 (Q): C 174.055 174.055 174.080 -0.025 RESID 16 (Q): CA 60.083 60.083 56.127 3.957 RESID 16 (Q): CB 27.234 27.234 27.946 -0.712 RESID 16 (Q): H 7.339 7.339 7.799 -0.460 RESID 17 (V): N 119.464 119.464 117.745 1.719 RESID 17 (V): HA 3.766 3.766 4.416 -0.650 RESID 17 (V): C 173.940 173.940 174.747 -0.807 RESID 17 (V): CA 62.021 62.021 60.751 1.270 RESID 17 (V): CB 32.639 32.639 33.245 -0.606 RESID 17 (V): H 7.821 7.821 7.695 0.126 RESID 18 (F): N 125.732 125.732 127.403 -1.671 RESID 18 (F): HA 4.767 4.767 4.570 0.197 RESID 18 (F): C 176.303 176.303 173.803 2.500 RESID 18 (F): CA 57.023 57.023 59.401 -2.378 RESID 18 (F): CB 42.114 42.114 39.854 2.260 RESID 18 (F): H 9.038 9.038 8.767 0.271 RESID 19 (L): N 119.111 119.111 118.330 0.781 RESID 19 (L): HA 4.463 4.463 4.735 -0.272 RESID 19 (L): C 177.889 177.889 176.422 1.467 RESID 19 (L): CA 58.199 58.199 55.291 2.908 RESID 19 (L): CB 42.003 42.003 40.708 1.295 RESID 19 (L): H 8.067 8.067 7.972 0.095 RESID 20 (N): N 128.285 128.285 118.788 9.497 RESID 20 (N): HA 4.522 4.522 4.670 -0.148 RESID 20 (N): C 173.317 173.317 174.697 -1.380 RESID 20 (N): CA 55.265 55.265 54.163 1.102 RESID 20 (N): CB 38.344 38.344 39.163 -0.819 RESID 20 (N): H 8.604 8.604 8.304 0.300 RESID 21 (L): N 120.695 120.695 115.483 5.212 RESID 21 (L): HA 4.998 4.998 4.581 0.417 RESID 21 (L): C 176.515 176.515 175.015 1.500 RESID 21 (L): CA 53.286 53.286 53.021 0.265 RESID 21 (L): CB 42.472 42.472 45.480 -3.008 RESID 21 (L): H 8.460 8.460 7.463 0.997 RESID 22 (E): N 125.375 125.375 118.403 6.972 RESID 22 (E): HA 4.184 4.184 4.098 0.086 RESID 22 (E): C 176.500 176.500 175.116 1.384 RESID 22 (E): CA 58.476 58.476 56.402 2.074 RESID 22 (E): CB 30.698 30.698 29.663 1.035 RESID 22 (E): H 8.137 8.137 8.381 -0.244 RESID 23 (N): N 117.223 117.223 122.272 -5.049 RESID 23 (N): HA 4.891 4.891 4.868 0.023 RESID 23 (N): C 175.483 175.483 174.978 0.505 RESID 23 (N): CA 51.654 51.654 52.333 -0.679 RESID 23 (N): CB 39.569 39.569 41.579 -2.010 RESID 23 (N): H 8.826 8.826 8.557 0.269 RESID 24 (E): N 123.855 123.855 123.904 -0.049 RESID 24 (E): HA 4.008 4.008 4.459 -0.451 RESID 24 (E): C 177.677 177.677 176.114 1.563 RESID 24 (E): CA 58.284 58.284 57.066 1.218 RESID 24 (E): CB 28.833 28.833 30.553 -1.720 RESID 24 (E): H 8.969 8.969 9.207 -0.238 RESID 25 (H): N 119.645 119.645 114.842 4.803 RESID 25 (H): HA 4.290 4.290 4.726 -0.436 RESID 25 (H): C 176.282 176.282 174.732 1.550 RESID 25 (H): CA 58.186 58.186 55.410 2.776 RESID 25 (H): CB 28.265 28.265 30.407 -2.142 RESID 25 (H): H 8.657 8.657 7.907 0.750 RESID 26 (Y): N 115.549 115.549 119.532 -3.983 RESID 26 (Y): HA 4.723 4.723 4.372 0.351 RESID 26 (Y): C 174.012 174.012 174.994 -0.982 RESID 26 (Y): CA 58.845 58.845 57.685 1.160 RESID 26 (Y): CB 37.452 37.452 36.364 1.088 RESID 26 (Y): H 7.534 7.534 8.308 -0.774 RESID 27 (Y): N 122.147 122.147 119.323 2.824 RESID 27 (Y): HA 3.722 3.722 3.767 -0.045 RESID 27 (Y): C 176.238 176.238 175.113 1.125 RESID 27 (Y): CA 62.593 62.593 59.725 2.868 RESID 27 (Y): CB 38.998 38.998 38.458 0.540 RESID 27 (Y): H 7.640 7.640 7.478 0.162 RESID 28 (A): N 119.007 119.007 115.542 3.465 RESID 28 (A): HA 3.900 3.900 4.365 -0.465 RESID 28 (A): C 180.657 180.657 177.685 2.972 RESID 28 (A): CA 55.707 55.707 52.376 3.332 RESID 28 (A): CB 17.476 17.476 20.260 -2.784 RESID 28 (A): H 8.448 8.448 7.533 0.915 RESID 29 (Q): N 119.820 119.820 119.132 0.688 RESID 29 (Q): HA 3.893 3.893 4.174 -0.281 RESID 29 (Q): C 177.636 177.636 177.411 0.225 RESID 29 (Q): CA 59.005 59.005 57.641 1.364 RESID 29 (Q): CB 27.765 27.765 28.506 -0.741 RESID 29 (Q): H 8.079 8.079 7.956 0.123 RESID 30 (A): N 121.467 121.467 119.036 2.431 RESID 30 (A): HA 4.057 4.057 4.153 -0.096 RESID 30 (A): C 178.910 178.910 177.617 1.293 RESID 30 (A): CA 55.336 55.336 53.601 1.735 RESID 30 (A): CB 20.049 20.049 18.239 1.810 RESID 30 (A): H 7.941 7.941 8.355 -0.414 RESID 31 (I): N 115.706 115.706 117.587 -1.881 RESID 31 (I): HA 3.388 3.388 3.793 -0.405 RESID 31 (I): C 178.574 178.574 177.702 0.872 RESID 31 (I): CA 61.960 61.960 63.471 -1.511 RESID 31 (I): CB 35.538 35.538 37.969 -2.431 RESID 31 (I): H 7.924 7.924 7.213 0.711 RESID 32 (Q): N 120.527 120.527 118.425 2.102 RESID 32 (Q): HA 3.897 3.897 4.055 -0.158 RESID 32 (Q): C 179.467 179.467 177.883 1.584 RESID 32 (Q): CA 59.283 59.283 58.318 0.965 RESID 32 (Q): CB 28.110 28.110 28.802 -0.692 RESID 32 (Q): H 7.831 7.831 7.753 0.078 RESID 33 (L): N 121.489 121.489 112.033 9.456 RESID 33 (L): HA 4.024 4.024 4.705 -0.681 RESID 33 (L): C 177.698 177.698 177.550 0.148 RESID 33 (L): CA 57.997 57.997 53.048 4.949 RESID 33 (L): CB 41.831 41.831 40.060 1.771 RESID 33 (L): H 7.766 7.766 7.520 0.246 RESID 34 (A): N 118.091 118.091 125.110 -7.019 RESID 34 (A): HA 3.020 3.020 3.991 -0.971 RESID 34 (A): C 180.768 180.768 179.558 1.210 RESID 34 (A): CA 53.998 53.998 55.423 -1.425 RESID 34 (A): CB 17.510 17.510 18.541 -1.031 RESID 34 (A): H 7.556 7.556 7.279 0.277 RESID 35 (Q): N 116.676 116.676 116.450 0.226 RESID 35 (Q): HA 3.796 3.796 4.135 -0.339 RESID 35 (Q): C 178.097 178.097 177.586 0.511 RESID 35 (Q): CA 57.865 57.865 57.883 -0.017 RESID 35 (Q): CB 28.009 28.009 27.856 0.153 RESID 35 (Q): H 8.334 8.334 8.583 -0.249 RESID 36 (L): N 121.639 121.639 118.756 2.883 RESID 36 (L): HA 3.839 3.839 4.275 -0.436 RESID 36 (L): C 177.917 177.917 178.471 -0.554 RESID 36 (L): CA 57.894 57.894 56.893 1.001 RESID 36 (L): CB 42.007 42.007 42.219 -0.212 RESID 36 (L): H 7.494 7.494 7.645 -0.151 RESID 37 (F): N 110.907 110.907 120.216 -9.309 RESID 37 (F): HA 4.607 4.607 4.142 0.465 RESID 37 (F): C 175.657 175.657 176.410 -0.753 RESID 37 (F): CA 57.789 57.789 60.117 -2.328 RESID 37 (F): CB 38.606 38.606 39.748 -1.142 RESID 37 (F): H 6.188 6.188 8.555 -2.367 RESID 38 (A): N 117.990 117.990 118.165 -0.175 RESID 38 (A): HA 3.407 3.407 3.828 -0.421 RESID 38 (A): C 176.798 176.798 176.891 -0.093 RESID 38 (A): CA 55.121 55.121 53.211 1.910 RESID 38 (A): CB 20.249 20.249 18.335 1.914 RESID 38 (A): H 6.927 6.927 8.409 -1.482 RESID 39 (H): N 109.894 109.894 116.306 -6.412 RESID 39 (H): HA 4.732 4.732 4.544 0.188 RESID 39 (H): C 175.839 175.839 176.116 -0.277 RESID 39 (H): CA 54.276 54.276 57.310 -3.034 RESID 39 (H): CB 27.930 27.930 32.224 -4.294 RESID 39 (H): H 8.714 8.714 7.502 1.212 RESID 40 (E): N 123.721 123.721 118.029 5.692 RESID 40 (E): HA 4.700 4.700 4.455 0.245 RESID 40 (E): C 174.477 174.477 175.596 -1.119 RESID 40 (E): CA 53.657 53.657 55.251 -1.594 RESID 40 (E): CB 25.235 25.235 29.679 -4.444 RESID 40 (E): H 7.704 7.704 7.701 0.003 RESID 41 (V): N 109.801 109.801 114.289 -4.488 RESID 41 (V): HA 5.044 5.044 4.232 0.812 RESID 41 (V): C 175.170 175.170 175.823 -0.653 RESID 41 (V): CA 58.201 58.201 59.305 -1.104 RESID 41 (V): CB 35.753 35.753 32.929 2.824 RESID 41 (V): H 7.288 7.288 6.931 0.357 RESID 42 (D): N 119.336 119.336 119.199 0.137 RESID 42 (D): HA 4.316 4.316 4.817 -0.501 RESID 42 (D): C 177.063 177.063 177.617 -0.554 RESID 42 (D): CA 55.380 55.380 53.229 2.151 RESID 42 (D): CB 41.324 41.324 43.391 -2.067 RESID 42 (D): H 8.665 8.665 7.715 0.950 RESID 43 (D): N 121.828 121.828 119.928 1.900 RESID 43 (D): HA 4.316 4.316 4.240 0.076 RESID 43 (D): C 178.148 178.148 177.787 0.361 RESID 43 (D): CA 53.939 53.939 58.210 -4.271 RESID 43 (D): CB 41.732 41.732 40.866 0.866 RESID 43 (D): H 8.511 8.511 8.821 -0.310 RESID 44 (N): N 116.193 116.193 116.784 -0.591 RESID 44 (N): HA 4.850 4.850 4.534 0.316 RESID 44 (N): C 175.670 175.670 175.904 -0.234 RESID 44 (N): CA 52.699 52.699 54.830 -2.131 RESID 44 (N): CB 39.578 39.578 39.458 0.120 RESID 44 (N): H 8.286 8.286 7.950 0.336 RESID 45 (G): N 108.325 108.325 104.619 3.706 RESID 45 (G): C 173.600 173.600 172.613 0.987 RESID 45 (G): CA 45.470 45.470 44.658 0.812 RESID 45 (G): H 8.010 8.010 7.765 0.245 RESID 46 (Q): N 120.227 120.227 116.973 3.254 RESID 46 (Q): HA 4.300 4.300 4.363 -0.063 RESID 46 (Q): C 175.878 175.878 174.881 0.997 RESID 46 (Q): CA 54.075 54.075 53.304 0.771 RESID 46 (Q): CB 29.715 29.715 30.515 -0.800 RESID 46 (Q): H 8.056 8.056 7.687 0.369 RESID 47 (L): N 115.545 115.545 122.253 -6.708 RESID 47 (L): HA 4.695 4.695 3.937 0.758 RESID 47 (L): C 174.340 174.340 175.708 -1.368 RESID 47 (L): CA 56.682 56.682 55.782 0.900 RESID 47 (L): CB 42.708 42.708 42.203 0.505 RESID 47 (L): H 8.714 8.714 8.341 0.373 RESID 48 (D): N 128.549 128.549 128.436 0.113 RESID 48 (D): HA 4.832 4.832 4.678 0.154 RESID 48 (D): C 176.187 176.187 176.425 -0.238 RESID 48 (D): CA 52.023 52.023 52.341 -0.318 RESID 48 (D): CB 42.129 42.129 41.505 0.624 RESID 48 (D): H 8.954 8.954 8.097 0.857 RESID 49 (L): N 125.216 125.216 126.285 -1.069 RESID 49 (L): HA 3.931 3.931 4.092 -0.161 RESID 49 (L): C 178.573 178.573 177.697 0.876 RESID 49 (L): CA 58.097 58.097 56.821 1.276 RESID 49 (L): CB 42.064 42.064 40.475 1.589 RESID 49 (L): H 8.964 8.964 8.752 0.212 RESID 50 (A): N 121.199 121.199 122.287 -1.088 RESID 50 (A): HA 4.081 4.081 4.113 -0.032 RESID 50 (A): C 181.434 181.434 178.557 2.877 RESID 50 (A): CA 55.341 55.341 54.423 0.918 RESID 50 (A): CB 17.839 17.839 19.258 -1.419 RESID 50 (A): H 8.108 8.108 8.007 0.101 RESID 51 (K): N 120.307 120.307 117.889 2.418 RESID 51 (K): HA 3.924 3.924 4.451 -0.527 RESID 51 (K): C 180.089 180.089 178.579 1.510 RESID 51 (K): CA 59.879 59.879 57.479 2.400 RESID 51 (K): CB 33.168 33.168 33.317 -0.149 RESID 51 (K): H 7.833 7.833 7.703 0.130 RESID 52 (A): N 123.136 123.136 123.168 -0.032 RESID 52 (A): HA 4.254 4.254 4.237 0.017 RESID 52 (A): C 177.962 177.962 178.411 -0.449 RESID 52 (A): CA 55.948 55.948 53.937 2.011 RESID 52 (A): CB 17.214 17.214 18.098 -0.884 RESID 52 (A): H 9.070 9.070 8.820 0.250 RESID 53 (L): N 120.525 120.525 118.844 1.681 RESID 53 (L): HA 4.331 4.331 4.125 0.206 RESID 53 (L): C 178.745 178.745 177.981 0.764 RESID 53 (L): CA 58.017 58.017 57.406 0.611 RESID 53 (L): CB 41.701 41.701 42.145 -0.444 RESID 53 (L): H 8.614 8.614 7.801 0.813 RESID 54 (K): N 118.646 118.646 118.421 0.225 RESID 54 (K): HA 4.019 4.019 4.213 -0.194 RESID 54 (K): C 179.576 179.576 178.653 0.923 RESID 54 (K): CA 59.384 59.384 57.801 1.583 RESID 54 (K): CB 32.324 32.324 32.225 0.099 RESID 54 (K): H 7.415 7.415 7.959 -0.544 RESID 55 (K): N 120.303 120.303 120.503 -0.200 RESID 55 (K): HA 4.119 4.119 4.093 0.026 RESID 55 (K): C 179.095 179.095 178.528 0.567 RESID 55 (K): CA 58.222 58.222 59.265 -1.043 RESID 55 (K): CB 31.692 31.692 32.397 -0.705 RESID 55 (K): H 7.968 7.968 7.717 0.251 RESID 56 (A): N 121.141 121.141 121.902 -0.761 RESID 56 (A): HA 4.103 4.103 4.473 -0.370 RESID 56 (A): C 179.853 179.853 179.715 0.138 RESID 56 (A): CA 55.389 55.389 54.705 0.684 RESID 56 (A): CB 18.272 18.272 18.371 -0.099 RESID 56 (A): H 8.459 8.459 8.079 0.380 RESID 57 (Q): N 115.455 115.455 117.653 -2.198 RESID 57 (Q): HA 3.947 3.947 4.187 -0.240 RESID 57 (Q): C 176.579 176.579 176.513 0.066 RESID 57 (Q): CA 57.942 57.942 57.437 0.505 RESID 57 (Q): CB 28.596 28.596 28.061 0.534 RESID 57 (Q): H 8.324 8.324 7.738 0.586 RESID 58 (A): N 118.966 118.966 120.308 -1.342 RESID 58 (A): HA 4.336 4.336 4.491 -0.155 RESID 58 (A): C 177.280 177.280 176.976 0.304 RESID 58 (A): CA 52.056 52.056 51.298 0.758 RESID 58 (A): CB 19.187 19.187 19.576 -0.389 RESID 58 (A): H 7.305 7.305 7.411 -0.106 RESID 59 (Q): N 119.797 119.797 119.779 0.018 RESID 59 (Q): HA 4.668 4.668 4.301 0.367 RESID 59 (Q): CA 52.192 52.192 54.985 -2.793 RESID 59 (Q): CB 28.427 28.427 28.607 -0.180 RESID 59 (Q): H 7.470 7.470 7.337 0.133 RESID 60 (P): HA 4.431 4.431 4.189 0.242 RESID 60 (P): C 177.027 177.027 176.716 0.311 RESID 60 (P): CA 64.286 64.286 65.274 -0.988 RESID 60 (P): CB 32.110 32.110 32.164 -0.054 RESID 61 (D): N 114.032 114.032 115.166 -1.134 RESID 61 (D): HA 4.568 4.568 4.572 -0.004 RESID 61 (D): C 175.235 175.235 175.697 -0.462 RESID 61 (D): CA 53.786 53.786 55.158 -1.372 RESID 61 (D): CB 39.617 39.617 41.721 -2.104 RESID 61 (D): H 8.579 8.579 8.436 0.143 RESID 62 (L): N 119.064 119.064 119.678 -0.614 RESID 62 (L): HA 5.154 5.154 4.454 0.700 RESID 62 (L): C 175.857 175.857 175.092 0.765 RESID 62 (L): CA 53.730 53.730 54.326 -0.596 RESID 62 (L): CB 44.617 44.617 44.166 0.451 RESID 62 (L): H 7.494 7.494 7.730 -0.236 RESID 63 (A): N 123.325 123.325 117.734 5.591 RESID 63 (A): HA 4.772 4.772 4.978 -0.206 RESID 63 (A): C 176.609 176.609 175.757 0.852 RESID 63 (A): CA 50.875 50.875 50.032 0.843 RESID 63 (A): CB 21.136 21.136 21.172 -0.037 RESID 63 (A): H 8.317 8.317 7.535 0.782 RESID 64 (I): N 123.630 123.630 116.451 7.179 RESID 64 (I): HA 4.377 4.377 3.825 0.552 RESID 64 (I): C 176.955 176.955 175.767 1.188 RESID 64 (I): CA 62.104 62.104 63.321 -1.217 RESID 64 (I): CB 37.784 37.784 37.093 0.691 RESID 64 (I): H 8.935 8.935 8.349 0.586 RESID 65 (I): N 123.488 123.488 126.335 -2.847 RESID 65 (I): HA 4.580 4.580 4.271 0.309 RESID 65 (I): C 175.289 175.289 175.628 -0.339 RESID 65 (I): CA 60.217 60.217 61.117 -0.900 RESID 65 (I): CB 40.686 40.686 39.207 1.479 RESID 65 (I): H 8.739 8.739 7.949 0.790 RESID 66 (A): N 122.210 122.210 123.518 -1.308 RESID 66 (A): HA 4.679 4.679 4.761 -0.082 RESID 66 (A): C 175.132 175.132 175.421 -0.289 RESID 66 (A): CA 52.492 52.492 51.393 1.099 RESID 66 (A): CB 22.181 22.181 20.921 1.260 RESID 66 (A): H 7.653 7.653 8.199 -0.546 RESID 67 (T): N 124.268 124.268 116.165 8.103 RESID 67 (T): HA 4.170 4.170 4.676 -0.506 RESID 67 (T): C 177.029 177.029 173.543 3.486 RESID 67 (T): CA 60.565 60.565 60.748 -0.183 RESID 67 (T): CB 62.330 62.330 68.308 -5.978 RESID 67 (T): H 8.351 8.351 8.673 -0.322 RESID 68 (N): N 125.730 125.730 121.270 4.460 RESID 68 (N): HA 4.084 4.084 5.051 -0.967 RESID 68 (N): C 176.256 176.256 173.411 2.845 RESID 68 (N): CA 55.266 55.266 52.005 3.261 RESID 68 (N): CB 43.850 43.850 41.248 2.602 RESID 68 (N): H 7.953 7.953 8.506 -0.553 RESID 69 (N): N 117.824 117.824 118.477 -0.653 RESID 69 (N): HA 5.144 5.144 5.352 -0.208 RESID 69 (N): C 173.049 173.049 174.164 -1.115 RESID 69 (N): CA 53.574 53.574 52.230 1.343 RESID 69 (N): CB 38.978 38.978 42.222 -3.244 RESID 69 (N): H 7.794 7.794 8.457 -0.663 RESID 70 (M): N 122.784 122.784 117.194 5.590 RESID 70 (M): HA 4.836 4.836 4.964 -0.128 RESID 70 (M): C 175.372 175.372 174.210 1.162 RESID 70 (M): CA 55.018 55.018 54.675 0.343 RESID 70 (M): CB 36.276 36.276 36.298 -0.022 RESID 70 (M): H 8.859 8.859 8.636 0.223 RESID 71 (T): N 120.043 120.043 115.885 4.158 RESID 71 (T): HA 5.166 5.166 4.512 0.654 RESID 71 (T): C 172.842 172.842 172.695 0.147 RESID 71 (T): CA 62.301 62.301 61.551 0.750 RESID 71 (T): CB 71.265 71.265 68.970 2.295 RESID 71 (T): H 8.601 8.601 8.376 0.225 RESID 72 (L): N 127.863 127.863 127.300 0.563 RESID 72 (L): HA 4.694 4.694 4.683 0.011 RESID 72 (L): C 174.078 174.078 174.137 -0.059 RESID 72 (L): CA 54.032 54.032 53.740 0.292 RESID 72 (L): CB 45.528 45.528 45.046 0.482 RESID 72 (L): H 9.352 9.352 8.558 0.794 RESID 73 (K): N 125.476 125.476 123.951 1.525 RESID 73 (K): HA 5.349 5.349 4.533 0.816 RESID 73 (K): C 172.921 172.921 174.328 -1.407 RESID 73 (K): CA 55.520 55.520 54.473 1.047 RESID 73 (K): CB 41.942 41.942 35.584 6.357 RESID 73 (K): H 8.518 8.518 8.376 0.142 RESID 74 (K): N 124.268 124.268 121.292 2.976 RESID 74 (K): HA 4.357 4.357 4.705 -0.348 RESID 74 (K): C 174.009 174.009 174.790 -0.781 RESID 74 (K): CA 55.197 55.197 54.166 1.032 RESID 74 (K): CB 35.994 35.994 35.597 0.397 RESID 74 (K): H 8.363 8.363 8.795 -0.432 RESID 75 (S): N 115.492 115.492 113.592 1.900 RESID 75 (S): HA 4.728 4.728 4.423 0.305 RESID 75 (S): C 174.256 174.256 172.908 1.348 RESID 75 (S): CA 56.819 56.819 57.526 -0.707 RESID 75 (S): CB 63.812 63.812 65.035 -1.223 RESID 75 (S): H 7.890 7.890 8.067 -0.177 RESID 76 (F): N 114.848 114.848 119.151 -4.303 RESID 76 (F): HA 4.724 4.724 4.736 -0.012 RESID 76 (F): C 178.601 178.601 175.111 3.490 RESID 76 (F): CA 57.448 57.448 57.975 -0.527 RESID 76 (F): CB 40.963 40.963 38.697 2.266 RESID 76 (F): H 7.298 7.298 8.143 -0.845 RESID 77 (S): N 112.940 112.940 115.451 -2.511 RESID 77 (S): HA 4.700 4.700 4.574 0.126 RESID 77 (S): C 174.549 174.549 174.164 0.385 RESID 77 (S): CA 60.663 60.663 57.659 3.004 RESID 77 (S): CB 63.636 63.636 63.913 -0.277 RESID 77 (S): H 8.187 8.187 7.524 0.663 RESID 78 (T): N 107.509 107.509 111.885 -4.376 RESID 78 (T): HA 4.526 4.526 4.585 -0.059 RESID 78 (T): C 174.395 174.395 175.323 -0.928 RESID 78 (T): CA 58.984 58.984 60.787 -1.803 RESID 78 (T): CB 73.039 73.039 70.410 2.629 RESID 78 (T): H 7.367 7.367 7.957 -0.590 RESID 79 (L): N 123.239 123.239 122.759 0.480 RESID 79 (L): HA 4.737 4.737 4.126 0.611 RESID 79 (L): C 178.430 178.430 178.607 -0.177 RESID 79 (L): CA 57.381 57.381 56.207 1.174 RESID 79 (L): CB 41.984 41.984 41.402 0.582 RESID 79 (L): H 8.698 8.698 8.844 -0.146 RESID 80 (S): N 111.862 111.862 114.710 -2.848 RESID 80 (S): HA 4.103 4.103 4.163 -0.060 RESID 80 (S): C 174.109 174.109 175.041 -0.932 RESID 80 (S): CA 57.264 57.264 61.036 -3.772 RESID 80 (S): CB 62.146 62.146 62.927 -0.781 RESID 80 (S): H 7.910 7.910 8.319 -0.409 RESID 81 (A): N 121.743 121.743 121.958 -0.215 RESID 81 (A): HA 4.742 4.742 4.466 0.276 RESID 81 (A): C 175.519 175.519 179.128 -3.609 RESID 81 (A): CA 53.691 53.691 53.566 0.125 RESID 81 (A): CB 21.785 21.785 18.925 2.860 RESID 81 (A): H 8.963 8.963 7.608 1.355 RESID 82 (L): N 125.158 125.158 120.012 5.146 RESID 82 (L): HA 5.011 5.011 4.127 0.884 RESID 82 (L): C 172.592 172.592 179.123 -6.531 RESID 82 (L): CA 51.661 51.661 58.181 -6.520 RESID 82 (L): CB 43.174 43.174 41.136 2.038 RESID 82 (L): H 9.094 9.094 7.696 1.398 RESID 83 (T): N 120.865 120.865 110.422 10.443 RESID 83 (T): HA 4.068 4.068 4.058 0.010 RESID 83 (T): C 177.889 177.889 176.886 1.003 RESID 83 (T): CA 56.557 56.557 66.184 -9.627 RESID 83 (T): H 8.413 8.413 7.647 0.766 RESID 84 (T): N 117.148 117.148 119.734 -2.586 RESID 84 (T): HA 3.875 3.875 4.110 -0.235 RESID 84 (T): C 175.847 175.847 176.601 -0.754 RESID 84 (T): CA 67.025 67.025 67.410 -0.385 RESID 84 (T): CB 68.474 68.474 68.152 0.322 RESID 84 (T): H 7.643 7.643 7.608 0.035 RESID 85 (T): N 119.316 119.316 117.465 1.851 RESID 85 (T): HA 3.941 3.941 4.182 -0.241 RESID 85 (T): C 175.909 175.909 176.324 -0.415 RESID 85 (T): CA 67.303 67.303 65.431 1.872 RESID 85 (T): CB 68.646 68.646 68.867 -0.221 RESID 85 (T): H 7.636 7.636 8.058 -0.422 RESID 86 (L): N 118.332 118.332 122.232 -3.900 RESID 86 (L): HA 4.128 4.128 3.990 0.138 RESID 86 (L): C 177.863 177.863 177.915 -0.052 RESID 86 (L): CA 58.635 58.635 57.972 0.663 RESID 86 (L): H 7.665 7.665 7.824 -0.159 RESID 87 (S): N 112.919 112.919 113.435 -0.516 RESID 87 (S): HA 4.513 4.513 4.201 0.312 RESID 87 (S): C 177.902 177.902 177.530 0.372 RESID 87 (S): CA 58.120 58.120 61.325 -3.204 RESID 87 (S): CB 64.117 64.117 62.974 1.143 RESID 87 (S): H 8.335 8.335 8.185 0.150 RESID 88 (E): N 114.548 114.548 122.235 -7.687 RESID 88 (E): HA 4.348 4.348 4.196 0.152 RESID 88 (E): C 176.080 176.080 178.102 -2.022 RESID 88 (E): CA 58.155 58.155 58.705 -0.550 RESID 88 (E): CB 28.284 28.284 29.430 -1.146 RESID 88 (E): H 8.342 8.342 7.787 0.555 RESID 89 (Q): N 120.634 120.634 114.320 6.314 RESID 89 (Q): HA 4.854 4.854 4.509 0.345 RESID 89 (Q): C 176.008 176.008 177.220 -1.212 RESID 89 (Q): CA 54.171 54.171 56.103 -1.932 RESID 89 (Q): CB 29.738 29.738 29.042 0.696 RESID 89 (Q): H 8.051 8.051 8.203 -0.152 RESID 90 (L): N 120.656 120.656 123.526 -2.870 RESID 90 (L): HA 4.493 4.493 4.243 0.250 RESID 90 (L): C 177.095 177.095 177.718 -0.623 RESID 90 (L): CA 55.444 55.444 56.969 -1.525 RESID 90 (L): CB 41.449 41.449 41.825 -0.376 RESID 90 (L): H 8.183 8.183 7.852 0.331 RESID 91 (K): N 121.389 121.389 117.920 3.469 RESID 91 (K): HA 4.572 4.572 4.110 0.462 RESID 91 (K): C 174.205 174.205 177.496 -3.291 RESID 91 (K): CA 57.404 57.404 59.064 -1.660 RESID 91 (K): CB 34.423 34.423 32.072 2.352 RESID 91 (K): H 8.301 8.301 8.127 0.174 RESID 92 (I): N 118.304 118.304 118.892 -0.588 RESID 92 (I): HA 4.182 4.182 3.993 0.189 RESID 92 (I): C 175.952 175.952 176.068 -0.116 RESID 92 (I): CA 63.586 63.586 61.789 1.797 RESID 92 (I): CB 48.652 48.652 38.142 10.510 RESID 92 (I): H 7.352 7.352 7.737 -0.385 RESID 93 (E): N 110.376 110.376 120.937 -10.561 RESID 93 (E): HA 4.724 4.724 4.240 0.484 RESID 93 (E): C 177.619 177.619 176.338 1.281 RESID 93 (E): CA 55.655 55.655 56.987 -1.332 RESID 93 (E): CB 24.953 24.953 29.860 -4.907 RESID 93 (E): H 5.915 5.915 7.521 -1.606 RESID 94 (G): N 110.446 110.446 107.578 2.868 RESID 94 (G): C 173.984 173.984 175.427 -1.443 RESID 94 (G): CA 45.405 45.405 44.881 0.524 RESID 94 (G): H 8.528 8.528 7.584 0.944 RESID 95 (V): N 113.666 113.666 120.285 -6.619 RESID 95 (V): HA 4.399 4.399 4.218 0.181 RESID 95 (V): C 177.063 177.063 174.638 2.425 RESID 95 (V): CA 63.307 63.307 61.918 1.389 RESID 95 (V): CB 32.404 32.404 29.732 2.672 RESID 95 (V): H 8.079 8.079 7.962 0.117 RESID 96 (L): N 121.818 121.818 121.245 0.573 RESID 96 (L): HA 4.718 4.718 4.637 0.081 RESID 96 (L): C 177.782 177.782 177.797 -0.015 RESID 96 (L): CA 55.470 55.470 55.623 -0.153 RESID 96 (L): CB 42.155 42.155 42.492 -0.337 RESID 96 (L): H 8.522 8.522 7.860 0.662 RESID 97 (G): N 109.906 109.906 105.090 4.816 RESID 97 (G): C 173.960 173.960 174.280 -0.320 RESID 97 (G): CA 45.365 45.365 43.769 1.597 RESID 97 (G): H 8.332 8.332 8.278 0.054 RESID 98 (I): N 115.387 115.387 120.649 -5.262 RESID 98 (I): HA 3.771 3.771 3.867 -0.096 RESID 98 (I): C 173.960 173.960 175.860 -1.900 RESID 98 (I): CA 58.168 58.168 62.214 -4.046 RESID 98 (I): CB 37.123 37.123 38.886 -1.763 RESID 98 (I): H 8.106 8.106 7.458 0.648 RESID 99 (S): N 115.354 115.354 116.505 -1.151 RESID 99 (S): HA 4.513 4.513 4.606 -0.093 RESID 99 (S): C 174.340 174.340 175.397 -1.057 RESID 99 (S): CA 58.145 58.145 57.532 0.613 RESID 99 (S): CB 64.216 64.216 63.958 0.258 RESID 99 (S): H 8.101 8.101 7.992 0.109 RESID 100 (Q): N 117.326 117.326 118.734 -1.408 RESID 100 (Q): HA 4.715 4.715 4.108 0.607 RESID 100 (Q): C 177.025 177.025 175.906 1.119 RESID 100 (Q): CA 56.421 56.421 58.185 -1.764 RESID 100 (Q): CB 31.486 31.486 28.797 2.689 RESID 100 (Q): H 8.347 8.347 8.509 -0.162 RESID 101 (D): N 110.865 110.865 118.021 -7.156 RESID 101 (D): HA 3.964 3.964 4.662 -0.698 RESID 101 (D): C 178.542 178.542 175.128 3.414 RESID 101 (D): CA 56.794 56.794 54.286 2.508 RESID 101 (D): CB 39.730 39.730 41.947 -2.217 RESID 101 (D): H 8.178 8.178 7.865 0.313 RESID 102 (T): N 120.656 120.656 113.073 7.583 RESID 102 (T): HA 4.281 4.281 3.850 0.431 RESID 102 (T): C 174.660 174.660 172.733 1.927 RESID 102 (T): CA 59.948 59.948 63.479 -3.531 RESID 102 (T): CB 63.704 63.704 66.705 -3.001 RESID 102 (T): H 7.770 7.770 8.061 -0.291 RESID 103 (Y): N 120.555 120.555 118.515 2.040 RESID 103 (Y): HA 4.636 4.636 4.798 -0.162 RESID 103 (Y): C 174.610 174.610 175.507 -0.897 RESID 103 (Y): CA 53.965 53.965 56.631 -2.666 RESID 103 (Y): CB 40.974 40.974 40.075 0.899 RESID 103 (Y): H 8.046 8.046 8.364 -0.318 RESID 104 (I): N 122.702 122.702 115.730 6.972 RESID 104 (I): HA 4.005 4.005 4.100 -0.095 RESID 104 (I): C 173.933 173.933 177.145 -3.212 RESID 104 (I): CA 59.196 59.196 61.609 -2.413 RESID 104 (I): CB 42.021 42.021 38.913 3.107 RESID 104 (I): H 8.875 8.875 8.254 0.621 RESID 105 (Q): N 124.233 124.233 120.919 3.314 RESID 105 (Q): C 179.244 179.244 175.674 3.570 RESID 105 (Q): CA 57.444 57.444 58.483 -1.038 RESID 105 (Q): CB 28.201 28.201 27.261 0.940 RESID 105 (Q): H 7.928 7.928 9.079 -1.151 RESID 106 (N): N 117.989 117.989 118.035 -0.046 RESID 106 (N): HA 4.277 4.277 4.651 -0.374 RESID 106 (N): C 178.180 178.180 176.325 1.855 RESID 106 (N): CA 58.259 58.259 55.142 3.117 RESID 106 (N): CB 42.393 42.393 38.929 3.464 RESID 106 (N): H 7.672 7.672 8.469 -0.797 RESID 107 (I): N 113.665 113.665 116.414 -2.749 RESID 107 (I): HA 3.739 3.739 4.178 -0.439 RESID 107 (I): C 176.202 176.202 176.583 -0.381 RESID 107 (I): CA 62.684 62.684 62.242 0.442 RESID 107 (I): CB 34.701 34.701 39.996 -5.295 RESID 107 (I): H 8.069 8.069 7.482 0.587 RESID 108 (L): N 122.825 122.825 120.055 2.770 RESID 108 (L): HA 4.370 4.370 4.186 0.184 RESID 108 (L): C 174.388 174.388 178.112 -3.724 RESID 108 (L): CA 55.495 55.495 55.366 0.129 RESID 108 (L): CB 42.102 42.102 40.212 1.890 RESID 108 (L): H 8.551 8.551 8.281 0.270 RESID 109 (S): N 129.904 129.904 116.088 13.816 RESID 109 (S): HA 4.725 4.725 4.306 0.419 RESID 109 (S): C 177.957 177.957 176.232 1.725 RESID 109 (S): CA 58.139 58.139 61.406 -3.267 RESID 109 (S): CB 64.256 64.256 63.073 1.183 RESID 109 (S): H 8.363 8.363 8.289 0.074 RESID 110 (H): N 121.851 121.851 119.768 2.083 RESID 110 (H): HA 4.280 4.280 4.749 -0.469 RESID 110 (H): C 173.751 173.751 176.974 -3.223 RESID 110 (H): H 8.345 8.345 7.738 0.607 RESID 111 (A): N 123.270 123.270 122.859 0.411 RESID 111 (A): HA 4.056 4.056 4.073 -0.017 RESID 111 (A): C 175.343 175.343 178.245 -2.902 RESID 111 (A): CA 55.249 55.249 54.340 0.909 RESID 111 (A): CB 18.410 18.410 18.064 0.346 RESID 111 (A): H 8.474 8.474 8.028 0.446 RESID 112 (F): N 121.679 121.679 115.292 6.387 RESID 112 (F): C 177.887 177.887 175.746 2.141 RESID 112 (F): CA 61.288 61.288 59.819 1.469 RESID 112 (F): CB 41.992 41.992 39.464 2.528 RESID 112 (F): H 8.197 8.197 7.339 0.858 RESID 113 (C): N 120.597 120.597 119.023 1.574 RESID 113 (C): HA 4.539 4.539 4.685 -0.146 RESID 113 (C): C 177.574 177.574 173.071 4.503 RESID 113 (C): CA 52.218 52.218 57.303 -5.085 RESID 113 (C): CB 32.583 32.583 29.135 3.448 RESID 113 (C): H 8.362 8.362 7.580 0.782 RESID 114 (D): N 119.326 119.326 123.649 -4.323 RESID 114 (D): HA 4.547 4.547 4.328 0.219 RESID 114 (D): C 177.845 177.845 175.214 2.631 RESID 114 (D): CA 53.612 53.612 55.579 -1.967 RESID 114 (D): H 8.056 8.056 8.815 -0.758 RESID 115 (L): N 116.185 116.185 124.183 -7.998 RESID 115 (L): HA 4.769 4.769 4.340 0.429 RESID 115 (L): CA 57.168 57.168 55.001 2.167 RESID 115 (L): CB 37.653 37.653 40.533 -2.881 RESID 115 (L): H 8.159 8.159 8.576 -0.417 RESID 116 (E): HA 4.138 4.138 4.329 -0.191 RESID 116 (E): C 178.351 178.351 176.685 1.666 RESID 116 (E): CA 58.583 58.583 56.892 1.691 RESID 116 (E): CB 24.444 24.444 29.859 -5.415 RESID 117 (T): N 110.523 110.523 109.306 1.217 RESID 117 (T): HA 3.498 3.498 3.851 -0.353 RESID 117 (T): CA 66.592 66.592 62.890 3.702 RESID 117 (T): CB 68.087 68.087 66.406 1.681 RESID 117 (T): H 8.648 8.648 8.338 0.310 RESID 119 (K): C 175.105 175.105 175.317 -0.212 RESID 119 (K): CA 55.405 55.405 57.034 -1.629 RESID 120 (D): N 115.506 115.506 120.767 -5.261 RESID 120 (D): HA 4.710 4.710 4.200 0.510 RESID 120 (D): C 173.734 173.734 175.603 -1.869 RESID 120 (D): CA 51.734 51.734 54.773 -3.038 RESID 120 (D): H 7.839 7.839 7.636 0.203 RESID 121 (K): N 129.440 129.440 120.499 8.941 RESID 121 (K): HA 5.117 5.117 3.693 1.424 RESID 121 (K): CA 61.704 61.704 55.712 5.992 RESID 121 (K): H 8.999 8.999 8.038 0.961 RESID 122 (P): C 173.529 173.529 174.800 -1.271 RESID 122 (P): CA 66.331 66.331 62.148 4.183 RESID 122 (P): CB 26.701 26.701 30.383 -3.682 RESID 123 (W): N 123.828 123.828 121.693 2.135 RESID 123 (W): HA 4.775 4.775 4.113 0.662 RESID 123 (W): CA 54.518 54.518 56.990 -2.472 RESID 123 (W): CB 31.636 31.636 27.771 3.865 RESID 123 (W): H 8.458 8.458 7.999 0.459 RESID 124 (F): C 174.675 174.675 175.063 -0.388 RESID 124 (F): CA 60.860 60.860 57.699 3.161 RESID 124 (F): CB 40.688 40.688 40.298 0.390 RESID 125 (H): N 117.297 117.297 119.730 -2.433 RESID 125 (H): HA 4.851 4.851 5.101 -0.250 RESID 125 (H): C 174.989 174.989 173.040 1.949 RESID 125 (H): CA 54.578 54.578 55.254 -0.676 RESID 125 (H): CB 31.082 31.082 30.199 0.883 RESID 125 (H): H 8.598 8.598 8.253 0.345 RESID 126 (I): N 120.850 120.850 120.107 0.743 RESID 126 (I): HA 4.838 4.838 4.435 0.403 RESID 126 (I): C 174.838 174.838 174.212 0.626 RESID 126 (I): CA 60.996 60.996 60.431 0.564 RESID 126 (I): CB 40.081 40.081 38.527 1.554 RESID 126 (I): H 9.339 9.339 7.797 1.542 RESID 127 (N): N 124.975 124.975 120.896 4.079 RESID 127 (N): HA 4.818 4.818 5.034 -0.216 RESID 127 (N): C 173.256 173.256 174.467 -1.211 RESID 127 (N): CA 52.804 52.804 52.457 0.347 RESID 127 (N): CB 39.159 39.159 41.993 -2.834 RESID 127 (N): H 8.564 8.564 8.115 0.449 RESID 128 (A): N 125.752 125.752 125.454 0.298 RESID 128 (A): HA 4.855 4.855 4.684 0.171 RESID 128 (A): C 177.248 177.248 176.502 0.746 RESID 128 (A): CA 51.014 51.014 51.195 -0.181 RESID 128 (A): CB 21.108 21.108 20.662 0.446 RESID 128 (A): H 8.348 8.348 8.530 -0.182 RESID 129 (Q): N 121.367 121.367 116.899 4.468 RESID 129 (Q): HA 4.585 4.585 4.581 0.004 RESID 129 (Q): CA 53.596 53.596 53.249 0.347 RESID 129 (Q): CB 29.324 29.324 29.736 -0.412 RESID 129 (Q): H 8.632 8.632 8.394 0.238 RESID 130 (P): C 176.450 176.450 175.556 0.894 RESID 130 (P): CA 63.676 63.676 63.950 -0.274 RESID 130 (P): CB 31.280 31.280 31.329 -0.049 RESID 131 (D): N 118.874 118.874 122.894 -4.020 RESID 131 (D): HA 4.506 4.506 4.692 -0.186 RESID 131 (D): C 175.795 175.795 175.475 0.320 RESID 131 (D): CA 53.556 53.556 54.336 -0.780 RESID 131 (D): CB 40.984 40.984 42.816 -1.832 RESID 131 (D): H 8.176 8.176 8.187 -0.011 RESID 132 (A): N 122.171 122.171 120.846 1.325 RESID 132 (A): HA 4.104 4.104 4.000 0.104 RESID 132 (A): C 178.243 178.243 176.957 1.286 RESID 132 (A): CA 53.363 53.363 53.051 0.312 RESID 132 (A): CB 18.569 18.569 17.226 1.343 RESID 132 (A): H 8.150 8.150 8.135 0.015 RESID 133 (G): N 106.780 106.780 104.465 2.315 RESID 133 (G): C 174.330 174.330 172.527 1.803 RESID 133 (G): CA 45.644 45.644 45.459 0.185 RESID 133 (G): H 8.243 8.243 8.208 0.035 RESID 134 (H): N 117.527 117.527 120.305 -2.778 RESID 134 (H): HA 4.694 4.694 5.087 -0.393 RESID 134 (H): C 174.270 174.270 173.235 1.035 RESID 134 (H): CA 55.526 55.526 54.682 0.844 RESID 134 (H): CB 28.324 28.324 29.358 -1.034 RESID 134 (H): H 8.054 8.054 8.389 -0.335 RESID 135 (S): N 116.029 116.029 117.495 -1.466 RESID 135 (S): HA 4.695 4.695 4.809 -0.114 RESID 135 (S): C 173.834 173.834 172.730 1.104 RESID 135 (S): CA 58.958 58.958 56.260 2.698 RESID 135 (S): CB 63.600 63.600 66.279 -2.679 RESID 135 (S): H 8.523 8.523 8.172 0.351 RESID 136 (V): N 122.838 122.838 120.190 2.648 RESID 136 (V): HA 4.403 4.403 4.301 0.102 RESID 136 (V): C 175.835 175.835 173.965 1.870 RESID 136 (V): CA 62.700 62.700 61.863 0.837 RESID 136 (V): H 8.487 8.487 8.008 0.479 RESID 137 (T): N 119.927 119.927 120.866 -0.939 RESID 137 (T): HA 4.250 4.250 5.551 -1.301 RESID 137 (T): C 172.599 172.599 174.173 -1.574 RESID 137 (T): CA 62.759 62.759 59.904 2.855 RESID 137 (T): CB 68.346 68.346 69.528 -1.182 RESID 137 (T): H 8.644 8.644 8.011 0.633 RESID 138 (S): N 114.617 114.617 122.482 -7.865 RESID 138 (S): HA 5.876 5.876 5.182 0.694 RESID 138 (S): C 172.271 172.271 173.026 -0.755 RESID 138 (S): CA 56.547 56.547 57.368 -0.821 RESID 138 (S): CB 67.405 67.405 66.913 0.492 RESID 138 (S): H 9.298 9.298 8.345 0.953 RESID 139 (Y): N 127.677 127.677 124.179 3.498 RESID 139 (Y): HA 5.625 5.625 4.810 0.815 RESID 139 (Y): C 176.627 176.627 173.698 2.929 RESID 139 (Y): CA 56.492 56.492 56.775 -0.283 RESID 139 (Y): CB 40.290 40.290 43.362 -3.072 RESID 139 (Y): H 9.650 9.650 8.538 1.112 RESID 140 (S): N 116.201 116.201 118.776 -2.575 RESID 140 (S): HA 4.508 4.508 4.998 -0.490 RESID 140 (S): C 179.521 179.521 173.183 6.338 RESID 140 (S): CA 57.788 57.788 57.389 0.399 RESID 140 (S): CB 65.851 65.851 63.902 1.949 RESID 140 (S): H 8.291 8.291 7.659 0.632 RESID 141 (Y): N 128.182 128.182 128.830 -0.648 RESID 141 (Y): HA 3.912 3.912 4.686 -0.774 RESID 141 (Y): C 176.426 176.426 175.084 1.342 RESID 141 (Y): CA 55.361 55.361 59.969 -4.608 RESID 141 (Y): CB 42.188 42.188 40.017 2.171 RESID 141 (Y): H 9.767 9.767 9.018 0.749 RESID 142 (S): N 119.214 119.214 111.808 7.406 RESID 142 (S): HA 3.768 3.768 4.053 -0.285 RESID 142 (S): C 177.070 177.070 173.056 4.014 RESID 142 (S): CA 63.344 63.344 59.667 3.677 RESID 142 (S): CB 64.262 64.262 63.221 1.040 RESID 142 (S): H 8.321 8.321 7.556 0.765 RESID 143 (L): N 120.299 120.299 121.281 -0.982 RESID 143 (L): HA 4.669 4.669 3.692 0.977 RESID 143 (L): C 178.159 178.159 174.429 3.730 RESID 143 (L): CA 55.502 55.502 52.379 3.123 RESID 143 (L): CB 42.191 42.191 44.767 -2.576 RESID 143 (L): H 8.511 8.511 8.046 0.465 RESID 144 (F): N 112.517 112.517 116.729 -4.212 RESID 144 (F): HA 4.125 4.125 4.794 -0.669 RESID 144 (F): C 176.452 176.452 175.052 1.400 RESID 144 (F): CA 57.910 57.910 56.864 1.046 RESID 144 (F): CB 45.427 45.427 41.092 4.335 RESID 144 (F): H 8.313 8.313 7.822 0.491 RESID 145 (I): N 105.765 105.765 116.280 -10.515 RESID 145 (I): HA 3.546 3.546 5.077 -1.531 RESID 145 (I): C 183.316 183.316 173.663 9.653 RESID 145 (I): CA 63.144 63.144 58.732 4.412 RESID 145 (I): CB 37.249 37.249 42.147 -4.898 RESID 145 (I): H 7.602 7.602 8.879 -1.277 RESID 146 (V): N 119.305 119.305 118.330 0.975 RESID 146 (V): HA 5.904 5.904 5.328 0.576 RESID 146 (V): C 176.556 176.556 175.359 1.197 RESID 146 (V): CA 57.787 57.787 60.114 -2.327 RESID 146 (V): CB 34.782 34.782 36.012 -1.230 RESID 146 (V): H 9.580 9.580 8.260 1.320 RESID 147 (S): N 120.007 120.007 116.279 3.728 RESID 147 (S): HA 5.158 5.158 5.167 -0.009 RESID 147 (S): C 177.083 177.083 172.694 4.389 RESID 147 (S): CA 58.183 58.183 56.758 1.425 RESID 147 (S): CB 66.286 66.286 66.806 -0.520 RESID 147 (S): H 7.968 7.968 8.272 -0.304 RESID 148 (Q): N 116.765 116.765 118.379 -1.614 RESID 148 (Q): HA 5.398 5.398 4.812 0.586 RESID 148 (Q): C 174.159 174.159 175.000 -0.841 RESID 148 (Q): CA 55.549 55.549 53.990 1.559 RESID 148 (Q): CB 30.976 30.976 31.809 -0.833 RESID 148 (Q): H 8.535 8.535 8.291 0.244 RESID 149 (G): N 115.599 115.599 111.174 4.425 RESID 149 (G): C 174.134 174.134 174.142 -0.008 RESID 149 (G): CA 45.768 45.768 43.416 2.352 RESID 149 (G): H 8.608 8.608 8.936 -0.328 RESID 150 (E): N 124.732 124.732 125.611 -0.879 RESID 150 (E): HA 4.721 4.721 4.158 0.563 RESID 150 (E): C 179.384 179.384 177.022 2.362 RESID 150 (E): CA 59.995 59.995 57.546 2.449 RESID 150 (E): CB 29.760 29.760 29.932 -0.172 RESID 150 (E): H 9.024 9.024 8.106 0.918 RESID 151 (E): N 115.633 115.633 120.444 -4.811 RESID 151 (E): HA 4.043 4.043 4.045 -0.002 RESID 151 (E): C 177.697 177.697 177.445 0.252 RESID 151 (E): CA 58.404 58.404 59.016 -0.612 RESID 151 (E): CB 29.827 29.827 29.450 0.377 RESID 151 (E): H 8.902 8.902 7.762 1.140 RESID 152 (T): N 106.824 106.824 110.872 -4.048 RESID 152 (T): HA 4.184 4.184 4.372 -0.188 RESID 152 (T): C 176.317 176.317 174.494 1.823 RESID 152 (T): CA 62.133 62.133 62.199 -0.066 RESID 152 (T): CB 68.241 68.241 68.661 -0.420 RESID 152 (T): H 7.669 7.669 7.916 -0.247 RESID 153 (G): N 110.862 110.862 109.447 1.415 RESID 153 (G): C 174.396 174.396 173.598 0.798 RESID 153 (G): CA 47.597 47.597 44.932 2.665 RESID 153 (G): H 7.539 7.539 7.867 -0.328 RESID 154 (A): N 130.486 130.486 122.551 7.935 RESID 154 (A): HA 4.467 4.467 4.490 -0.023 RESID 154 (A): C 176.228 176.228 175.996 0.232 RESID 154 (A): CA 52.091 52.091 51.159 0.932 RESID 154 (A): CB 18.354 18.354 20.797 -2.443 RESID 154 (A): H 8.915 8.915 7.828 1.087 RESID 155 (M): N 116.154 116.154 111.881 4.273 RESID 155 (M): HA 5.019 5.019 5.268 -0.249 RESID 155 (M): C 174.578 174.578 174.343 0.235 RESID 155 (M): CA 53.488 53.488 55.139 -1.651 RESID 155 (M): CB 35.188 35.188 37.055 -1.867 RESID 155 (M): H 7.793 7.793 8.360 -0.567 RESID 156 (M): N 119.574 119.574 118.691 0.883 RESID 156 (M): HA 4.528 4.528 4.833 -0.305 RESID 156 (M): C 173.509 173.509 173.341 0.168 RESID 156 (M): CA 54.727 54.727 55.815 -1.088 RESID 156 (M): CB 36.039 36.039 37.222 -1.183 RESID 156 (M): H 8.991 8.991 8.126 0.865 RESID 157 (A): N 127.350 127.350 128.727 -1.377 RESID 157 (A): HA 5.711 5.711 4.637 1.074 RESID 157 (A): C 175.971 175.971 175.186 0.785 RESID 157 (A): CA 49.602 49.602 51.109 -1.507 RESID 157 (A): CB 22.267 22.267 19.377 2.890 RESID 157 (A): H 8.609 8.609 8.592 0.017 RESID 158 (A): N 121.831 121.831 126.528 -4.697 RESID 158 (A): HA 5.568 5.568 4.649 0.919 RESID 158 (A): C 174.008 174.008 176.022 -2.014 RESID 158 (A): CA 50.330 50.330 50.408 -0.078 RESID 158 (A): CB 25.748 25.748 22.076 3.672 RESID 158 (A): H 9.146 9.146 8.901 0.245 RESID 159 (G): N 116.463 116.463 107.667 8.796 RESID 159 (G): CA 43.460 43.460 44.378 -0.918 RESID 159 (G): H 7.337 7.337 8.219 -0.882 RESID 160 (P): HA 4.418 4.418 5.365 -0.947 RESID 160 (P): C 173.574 173.574 175.464 -1.890 RESID 160 (P): CA 63.134 63.134 61.560 1.573 RESID 160 (P): CB 35.776 35.776 34.108 1.668 RESID 161 (L): N 113.660 113.660 116.217 -2.557 RESID 161 (L): HA 4.724 4.724 4.734 -0.010 RESID 161 (L): CA 52.278 52.278 53.020 -0.742 RESID 161 (L): CB 40.273 40.273 44.945 -4.672 RESID 161 (L): H 6.743 6.743 8.512 -1.769 RESID 162 (I): N 119.348 119.348 120.799 -1.451 RESID 162 (I): HA 4.512 4.512 4.293 0.219 RESID 162 (I): C 176.631 176.631 174.040 2.591 RESID 162 (I): CA 61.178 61.178 60.578 0.600 RESID 162 (I): CB 42.176 42.176 40.801 1.375 RESID 162 (I): H 7.631 7.631 8.873 -1.242 RESID 163 (I): N 131.372 131.372 126.356 5.016 RESID 163 (I): HA 4.968 4.968 4.580 0.388 RESID 163 (I): C 175.136 175.136 175.011 0.125 RESID 163 (I): CA 60.075 60.075 59.746 0.329 RESID 163 (I): CB 39.666 39.666 39.422 0.243 RESID 163 (I): H 9.319 9.319 7.990 1.329 RESID 164 (T): N 124.446 124.446 123.489 0.957 RESID 164 (T): HA 5.149 5.149 4.235 0.914 RESID 164 (T): CA 61.885 61.885 61.997 -0.112 RESID 164 (T): CB 70.159 70.159 68.764 1.395 RESID 164 (T): H 9.732 9.732 8.099 1.633 RESID 165 (V): N 121.295 121.295 127.660 -6.365 RESID 165 (V): HA 4.830 4.830 4.524 0.306 RESID 165 (V): C 174.200 174.200 174.868 -0.668 RESID 165 (V): CA 61.008 61.008 60.361 0.647 RESID 165 (V): CB 33.635 33.635 31.276 2.359 RESID 165 (V): H 8.629 8.629 7.872 0.757 RESID 166 (T): N 121.980 121.980 122.746 -0.766 RESID 166 (T): HA 5.381 5.381 4.745 0.636 RESID 166 (T): CA 57.194 57.194 57.986 -0.792 RESID 166 (T): CB 66.403 66.403 70.216 -3.813 RESID 166 (T): H 9.533 9.533 8.125 1.408 RESID 167 (P): HA 4.276 4.276 4.716 -0.440 RESID 167 (P): C 176.397 176.397 175.850 0.547 RESID 167 (P): CA 57.079 57.079 62.322 -5.243 RESID 167 (P): CB 33.883 33.883 33.744 0.139 RESID 168 (N): N 118.434 118.434 115.400 3.034 RESID 168 (N): HA 4.524 4.524 4.664 -0.140 RESID 168 (N): C 175.354 175.354 175.664 -0.310 RESID 168 (N): CA 55.236 55.236 53.640 1.596 RESID 168 (N): CB 38.576 38.576 38.858 -0.282 RESID 168 (N): H 7.939 7.939 8.565 -0.626 RESID 169 (T): N 111.639 111.639 113.611 -1.972 RESID 169 (T): HA 4.347 4.347 4.161 0.186 RESID 169 (T): C 173.008 173.008 175.213 -2.205 RESID 169 (T): CA 60.692 60.692 63.718 -3.026 RESID 169 (T): CB 70.435 70.435 69.553 0.882 RESID 169 (T): H 7.781 7.781 7.832 -0.051 RESID 170 (A): N 124.543 124.543 128.727 -4.184 RESID 170 (A): HA 4.294 4.294 4.353 -0.059 RESID 170 (A): C 178.037 178.037 177.429 0.608 RESID 170 (A): CA 52.970 52.970 53.461 -0.490 RESID 170 (A): CB 19.011 19.011 20.076 -1.065 RESID 170 (A): H 8.194 8.194 8.569 -0.375 RESID 171 (I): N 120.451 120.451 116.558 3.893 RESID 171 (I): HA 4.712 4.712 4.448 0.264 RESID 171 (I): C 174.085 174.085 174.973 -0.888 RESID 171 (I): CA 63.949 63.949 59.918 4.031 RESID 171 (I): CB 45.525 45.525 40.913 4.612 RESID 171 (I): H 8.266 8.266 7.460 0.806 RESID 172 (S): N 117.420 117.420 118.042 -0.622 RESID 172 (S): HA 5.480 5.480 5.004 0.476 RESID 172 (S): C 176.221 176.221 173.685 2.536 RESID 172 (S): CA 58.100 58.100 57.145 0.954 RESID 172 (S): CB 65.095 65.095 63.548 1.547 RESID 172 (S): H 8.027 8.027 8.739 -0.712 RESID 173 (D): N 121.622 121.622 122.446 -0.824 RESID 173 (D): HA 4.787 4.787 4.902 -0.115 RESID 173 (D): C 178.117 178.117 176.339 1.778 RESID 173 (D): CA 52.061 52.061 53.556 -1.495 RESID 173 (D): CB 41.583 41.583 42.656 -1.073 RESID 173 (D): H 8.842 8.842 8.002 0.840 RESID 174 (I): N 116.648 116.648 120.646 -3.998 RESID 174 (I): HA 4.340 4.340 4.291 0.049 RESID 174 (I): C 177.125 177.125 174.725 2.400 RESID 174 (I): CA 63.363 63.363 62.182 1.181 RESID 174 (I): CB 39.312 39.312 38.357 0.955 RESID 174 (I): H 8.319 8.319 8.204 0.115 RESID 175 (F): N 119.189 119.189 119.473 -0.284 RESID 175 (F): C 179.928 179.928 175.164 4.764 RESID 175 (F): CA 55.478 55.478 56.670 -1.192 RESID 175 (F): CB 42.168 42.168 39.963 2.205 RESID 175 (F): H 8.502 8.502 7.498 1.004 RESID 176 (N): N 121.281 121.281 118.766 2.515 RESID 176 (N): C 178.224 178.224 177.269 0.955 RESID 176 (N): CA 55.110 55.110 54.097 1.013 RESID 176 (N): H 7.144 7.144 7.595 -0.451 RESID 177 (T): N 121.163 121.163 117.306 3.857 RESID 177 (T): HA 5.213 5.213 4.057 1.156 RESID 177 (T): CA 66.827 66.827 64.177 2.650 RESID 177 (T): CB 73.361 73.361 68.937 4.424 RESID 177 (T): H 8.365 8.365 8.651 -0.286 RESID 178 (K): N 123.684 123.684 117.781 5.903 RESID 178 (K): HA 5.585 5.585 4.200 1.385 RESID 178 (K): C 177.062 177.062 175.717 1.345 RESID 178 (K): CA 62.518 62.518 56.988 5.530 RESID 178 (K): CB 32.334 32.334 29.950 2.384 RESID 178 (K): H 8.835 8.835 7.852 0.983 RESID 179 (D): N 123.297 123.297 120.737 2.560 RESID 179 (D): HA 4.717 4.717 4.468 0.249 RESID 179 (D): C 177.961 177.961 175.600 2.361 RESID 179 (D): CA 55.496 55.496 56.211 -0.715 RESID 179 (D): CB 42.182 42.182 40.984 1.198 RESID 179 (D): H 8.516 8.516 8.905 -0.389 RESID 180 (W): N 106.653 106.653 119.026 -12.373 RESID 180 (W): HA 4.410 4.410 4.638 -0.228 RESID 180 (W): CA 58.139 58.139 56.473 1.666 RESID 180 (W): CB 42.171 42.171 30.738 11.433 RESID 180 (W): H 8.328 8.328 7.718 0.610 RESID 181 (R): N 110.386 110.386 119.976 -9.590 RESID 181 (R): HA 4.540 4.540 4.029 0.511 RESID 181 (R): CA 62.958 62.958 54.965 7.993 RESID 181 (R): H 8.524 8.524 7.516 1.008 RESID 182 (L): N 118.093 118.093 121.483 -3.390 RESID 182 (L): C 173.981 173.981 176.098 -2.117 RESID 182 (L): CA 59.285 59.285 53.617 5.668 RESID 182 (L): CB 45.424 45.424 44.316 1.108 RESID 182 (L): H 7.671 7.671 7.976 -0.305 RESID 183 (T): N 106.754 106.754 114.388 -7.634 RESID 183 (T): HA 4.241 4.241 4.578 -0.337 RESID 183 (T): C 172.066 172.066 172.138 -0.072 RESID 183 (T): CA 58.065 58.065 62.494 -4.429 RESID 183 (T): CB 70.063 70.063 71.383 -1.320 RESID 183 (T): H 8.113 8.113 8.114 -0.001 RESID 184 (L): N 123.057 123.057 126.505 -3.448 RESID 184 (L): HA 5.413 5.413 4.758 0.655 RESID 184 (L): C 174.350 174.350 173.775 0.575 RESID 184 (L): CA 53.992 53.992 53.620 0.372 RESID 184 (L): CB 39.265 39.265 45.020 -5.755 RESID 184 (L): H 9.398 9.398 9.103 0.295 RESID 185 (Q): N 117.632 117.632 122.862 -5.230 RESID 185 (Q): HA 4.717 4.717 5.265 -0.548 RESID 185 (Q): CA 55.483 55.483 53.017 2.466 RESID 185 (Q): CB 30.669 30.669 33.018 -2.349 RESID 185 (Q): H 8.167 8.167 8.027 0.140 RESID 186 (K): HA 5.090 5.090 4.579 0.511 RESID 186 (K): C 175.550 175.550 174.332 1.218 RESID 186 (K): CA 63.594 63.594 55.796 7.798 RESID 186 (K): CB 34.457 34.457 35.234 -0.777 RESID 186 (K): H 8.417 8.417 8.223 0.194 RESID 187 (E): N 118.780 118.780 119.672 -0.892 RESID 187 (E): HA 4.460 4.460 4.654 -0.194 RESID 187 (E): CA 58.148 58.148 55.581 2.567 RESID 187 (E): CB 34.281 34.281 32.595 1.686 RESID 187 (E): H 7.519 7.519 8.359 -0.840 RESID 188 (E): N 111.844 111.844 127.893 -16.049 RESID 188 (E): H 7.408 7.408 8.375 -0.967 RESID 189 (I): N 118.535 118.535 124.906 -6.371 RESID 189 (I): HA 4.534 4.534 5.042 -0.508 RESID 189 (I): C 176.173 176.173 175.100 1.073 RESID 189 (I): CA 57.599 57.599 59.561 -1.962 RESID 189 (I): CB 45.492 45.492 38.573 6.919 RESID 189 (I): H 7.324 7.324 8.542 -1.218 RESID 190 (T): N 104.686 104.686 123.208 -18.522 RESID 190 (T): HA 4.034 4.034 4.816 -0.782 RESID 190 (T): C 173.997 173.997 172.769 1.228 RESID 190 (T): CA 62.277 62.277 61.647 0.630 RESID 190 (T): CB 72.017 72.017 71.947 0.070 RESID 190 (T): H 6.776 6.776 9.150 -2.374 RESID 191 (I): N 128.396 128.396 127.789 0.607 RESID 191 (I): HA 5.032 5.032 4.277 0.755 RESID 191 (I): C 174.411 174.411 174.658 -0.247 RESID 191 (I): CA 59.216 59.216 59.169 0.047 RESID 191 (I): CB 40.566 40.566 38.176 2.390 RESID 191 (I): H 9.473 9.473 9.150 0.323 RESID 192 (G): N 115.274 115.274 115.169 0.105 RESID 192 (G): C 172.887 172.887 172.817 0.070 RESID 192 (G): CA 44.080 44.080 44.415 -0.335 RESID 192 (G): H 9.523 9.523 8.588 0.935 RESID 193 (V): N 122.189 122.189 117.519 4.670 RESID 193 (V): HA 5.010 5.010 4.632 0.378 RESID 193 (V): C 174.625 174.625 173.637 0.988 RESID 193 (V): CA 61.249 61.249 60.735 0.514 RESID 193 (V): CB 34.874 34.874 31.045 3.829 RESID 193 (V): H 8.716 8.716 7.723 0.993 RESID 194 (K): N 124.417 124.417 123.030 1.387 RESID 194 (K): HA 5.139 5.139 4.537 0.602 RESID 194 (K): C 174.921 174.921 174.452 0.469 RESID 194 (K): CA 53.674 53.674 55.637 -1.963 RESID 194 (K): CB 37.630 37.630 32.919 4.710 RESID 194 (K): H 8.227 8.227 7.828 0.399 RESID 195 (G): N 106.816 106.816 107.774 -0.958 RESID 195 (G): C 172.517 172.517 173.092 -0.575 RESID 195 (G): CA 46.547 46.547 44.191 2.356 RESID 195 (G): H 8.113 8.113 8.381 -0.268 RESID 196 (F): N 113.526 113.526 121.212 -7.686 RESID 196 (F): HA 4.777 4.777 4.263 0.514 RESID 196 (F): C 175.137 175.137 175.072 0.065 RESID 196 (F): CA 57.137 57.137 59.028 -1.891 RESID 196 (F): CB 41.190 41.190 38.993 2.196 RESID 196 (F): H 7.657 7.657 8.200 -0.543 RESID 197 (Q): N 122.439 122.439 125.263 -2.824 RESID 197 (Q): HA 4.164 4.164 4.277 -0.113 RESID 197 (Q): C 178.144 178.144 174.825 3.319 RESID 197 (Q): CA 58.311 58.311 56.405 1.906 RESID 197 (Q): CB 29.233 29.233 28.837 0.396 RESID 197 (Q): H 8.346 8.346 8.331 0.015 RESID 198 (V): N 118.821 118.821 117.854 0.967 RESID 198 (V): HA 3.867 3.867 3.958 -0.091 RESID 198 (V): C 175.200 175.200 174.194 1.006 RESID 198 (V): CA 57.801 57.801 58.873 -1.071 RESID 198 (V): H 8.009 8.009 7.258 0.751 RESID 199 (V): N 109.916 109.916 122.012 -12.096 RESID 199 (V): HA 5.777 5.777 4.097 1.680 RESID 199 (V): C 175.785 175.785 175.427 0.358 RESID 199 (V): CA 58.674 58.674 63.902 -5.228 RESID 199 (V): CB 36.651 36.651 29.424 7.227 RESID 199 (V): H 8.739 8.739 8.336 0.403 RESID 200 (T): N 116.695 116.695 121.997 -5.302 RESID 200 (T): HA 5.221 5.221 4.640 0.581 RESID 200 (T): CA 58.077 58.077 59.856 -1.779 RESID 200 (T): CB 72.487 72.487 70.589 1.898 RESID 200 (T): H 8.426 8.426 7.812 0.614 RESID 201 (P): HA 4.159 4.159 4.697 -0.538 RESID 201 (P): C 177.755 177.755 177.457 0.298 RESID 201 (P): CA 63.880 63.880 63.219 0.661 RESID 201 (P): CB 32.499 32.499 30.862 1.637 RESID 202 (L): N 123.134 123.134 121.844 1.290 RESID 202 (L): HA 4.720 4.720 4.325 0.395 RESID 202 (L): C 177.622 177.622 176.697 0.925 RESID 202 (L): CA 55.446 55.446 54.400 1.046 RESID 202 (L): CB 41.032 41.032 39.368 1.664 RESID 202 (L): H 8.149 8.149 8.167 -0.018 N HA C CA CB H RESID 3 (I): -0.252 0.284 -0.356 -2.462 -0.094 0.107 RESID 4 (E): 6.624 0.271 -0.914 -1.712 2.758 0.460 RESID 5 (I): 3.227 -0.113 3.682 -0.351 -0.321 0.466 RESID 6 (Y): -10.664 -0.845 ----- 3.558 ----- -1.006 RESID 7 (P): ----- -0.171 -1.438 -7.473 4.287 ----- RESID 8 (D): -3.894 0.148 1.504 -1.961 -1.504 -0.532 RESID 9 (D): 2.636 -0.298 1.184 1.895 -0.955 -0.076 RESID 10 (G): 0.520 ----- 1.359 -0.013 ----- 0.335 RESID 11 (N): 3.100 -0.396 1.009 0.540 -3.192 0.526 RESID 12 (T): 7.930 1.036 -3.334 -4.920 2.324 0.701 RESID 13 (L): -12.006 0.396 ----- 2.775 ----- -0.445 RESID 14 (P): ----- -0.357 -1.842 -4.316 4.082 ----- RESID 15 (Y): -2.915 0.378 -2.458 -0.719 1.070 0.434 RESID 16 (Q): 7.468 1.456 -0.025 3.957 -0.712 -0.460 RESID 17 (V): 1.719 -0.650 -0.807 1.270 -0.606 0.126 RESID 18 (F): -1.671 0.197 2.500 -2.378 2.260 0.271 RESID 19 (L): 0.781 -0.272 1.467 2.908 1.295 0.095 RESID 20 (N): 9.497 -0.148 -1.380 1.102 -0.819 0.300 RESID 21 (L): 5.212 0.417 1.500 0.265 -3.008 0.997 RESID 22 (E): 6.972 0.086 1.384 2.074 1.035 -0.244 RESID 23 (N): -5.049 0.023 0.505 -0.679 -2.010 0.269 RESID 24 (E): -0.049 -0.451 1.563 1.218 -1.720 -0.238 RESID 25 (H): 4.803 -0.436 1.550 2.776 -2.142 0.750 RESID 26 (Y): -3.983 0.351 -0.982 1.160 1.088 -0.774 RESID 27 (Y): 2.824 -0.045 1.125 2.868 0.540 0.162 RESID 28 (A): 3.465 -0.465 2.972 3.332 -2.784 0.915 RESID 29 (Q): 0.688 -0.281 0.225 1.364 -0.741 0.123 RESID 30 (A): 2.431 -0.096 1.293 1.735 1.810 -0.414 RESID 31 (I): -1.881 -0.405 0.872 -1.511 -2.431 0.711 RESID 32 (Q): 2.102 -0.158 1.584 0.965 -0.692 0.078 RESID 33 (L): 9.456 -0.681 0.148 4.949 1.771 0.246 RESID 34 (A): -7.019 -0.971 1.210 -1.425 -1.031 0.277 RESID 35 (Q): 0.226 -0.339 0.511 -0.017 0.153 -0.249 RESID 36 (L): 2.883 -0.436 -0.554 1.001 -0.212 -0.151 RESID 37 (F): -9.309 0.465 -0.753 -2.328 -1.142 -2.367 RESID 38 (A): -0.175 -0.421 -0.093 1.910 1.914 -1.482 RESID 39 (H): -6.412 0.188 -0.277 -3.034 -4.294 1.212 RESID 40 (E): 5.692 0.245 -1.119 -1.594 -4.444 0.003 RESID 41 (V): -4.488 0.812 -0.653 -1.104 2.824 0.357 RESID 42 (D): 0.137 -0.501 -0.554 2.151 -2.067 0.950 RESID 43 (D): 1.900 0.076 0.361 -4.271 0.866 -0.310 RESID 44 (N): -0.591 0.316 -0.234 -2.131 0.120 0.336 RESID 45 (G): 3.706 ----- 0.987 0.812 ----- 0.245 RESID 46 (Q): 3.254 -0.063 0.997 0.771 -0.800 0.369 RESID 47 (L): -6.708 0.758 -1.368 0.900 0.505 0.373 RESID 48 (D): 0.113 0.154 -0.238 -0.318 0.624 0.857 RESID 49 (L): -1.069 -0.161 0.876 1.276 1.589 0.212 RESID 50 (A): -1.088 -0.032 2.877 0.918 -1.419 0.101 RESID 51 (K): 2.418 -0.527 1.510 2.400 -0.149 0.130 RESID 52 (A): -0.032 0.017 -0.449 2.011 -0.884 0.250 RESID 53 (L): 1.681 0.206 0.764 0.611 -0.444 0.813 RESID 54 (K): 0.225 -0.194 0.923 1.583 0.099 -0.544 RESID 55 (K): -0.200 0.026 0.567 -1.043 -0.705 0.251 RESID 56 (A): -0.761 -0.370 0.138 0.684 -0.099 0.380 RESID 57 (Q): -2.198 -0.240 0.066 0.505 0.534 0.586 RESID 58 (A): -1.342 -0.155 0.304 0.758 -0.389 -0.106 RESID 59 (Q): 0.018 0.367 ----- -2.793 -0.180 0.133 RESID 60 (P): ----- 0.242 0.311 -0.988 -0.054 ----- RESID 61 (D): -1.134 -0.004 -0.462 -1.372 -2.104 0.143 RESID 62 (L): -0.614 0.700 0.765 -0.596 0.451 -0.236 RESID 63 (A): 5.591 -0.206 0.852 0.843 -0.037 0.782 RESID 64 (I): 7.179 0.552 1.188 -1.217 0.691 0.586 RESID 65 (I): -2.847 0.309 -0.339 -0.900 1.479 0.790 RESID 66 (A): -1.308 -0.082 -0.289 1.099 1.260 -0.546 RESID 67 (T): 8.103 -0.506 3.486 -0.183 -5.978 -0.322 RESID 68 (N): 4.460 -0.967 2.845 3.261 2.602 -0.553 RESID 69 (N): -0.653 -0.208 -1.115 1.343 -3.244 -0.663 RESID 70 (M): 5.590 -0.128 1.162 0.343 -0.022 0.223 RESID 71 (T): 4.158 0.654 0.147 0.750 2.295 0.225 RESID 72 (L): 0.563 0.011 -0.059 0.292 0.482 0.794 RESID 73 (K): 1.525 0.816 -1.407 1.047 6.357 0.142 RESID 74 (K): 2.976 -0.348 -0.781 1.032 0.397 -0.432 RESID 75 (S): 1.900 0.305 1.348 -0.707 -1.223 -0.177 RESID 76 (F): -4.303 -0.012 3.490 -0.527 2.266 -0.845 RESID 77 (S): -2.511 0.126 0.385 3.004 -0.277 0.663 RESID 78 (T): -4.376 -0.059 -0.928 -1.803 2.629 -0.590 RESID 79 (L): 0.480 0.611 -0.177 1.174 0.582 -0.146 RESID 80 (S): -2.848 -0.060 -0.932 -3.772 -0.781 -0.409 RESID 81 (A): -0.215 0.276 -3.609 0.125 2.860 1.355 RESID 82 (L): 5.146 0.884 -6.531 -6.520 2.038 1.398 RESID 83 (T): 10.443 0.010 1.003 -9.627 ----- 0.766 RESID 84 (T): -2.586 -0.235 -0.754 -0.385 0.322 0.035 RESID 85 (T): 1.851 -0.241 -0.415 1.872 -0.221 -0.422 RESID 86 (L): -3.900 0.138 -0.052 0.663 ----- -0.159 RESID 87 (S): -0.516 0.312 0.372 -3.204 1.143 0.150 RESID 88 (E): -7.687 0.152 -2.022 -0.550 -1.146 0.555 RESID 89 (Q): 6.314 0.345 -1.212 -1.932 0.696 -0.152 RESID 90 (L): -2.870 0.250 -0.623 -1.525 -0.376 0.331 RESID 91 (K): 3.469 0.462 -3.291 -1.660 2.352 0.174 RESID 92 (I): -0.588 0.189 -0.116 1.797 10.510 -0.385 RESID 93 (E): -10.561 0.484 1.281 -1.332 -4.907 -1.606 RESID 94 (G): 2.868 ----- -1.443 0.524 ----- 0.944 RESID 95 (V): -6.619 0.181 2.425 1.389 2.672 0.117 RESID 96 (L): 0.573 0.081 -0.015 -0.153 -0.337 0.662 RESID 97 (G): 4.816 ----- -0.320 1.597 ----- 0.054 RESID 98 (I): -5.262 -0.096 -1.900 -4.046 -1.763 0.648 RESID 99 (S): -1.151 -0.093 -1.057 0.613 0.258 0.109 RESID 100 (Q): -1.408 0.607 1.119 -1.764 2.689 -0.162 RESID 101 (D): -7.156 -0.698 3.414 2.508 -2.217 0.313 RESID 102 (T): 7.583 0.431 1.927 -3.531 -3.001 -0.291 RESID 103 (Y): 2.040 -0.162 -0.897 -2.666 0.899 -0.318 RESID 104 (I): 6.972 -0.095 -3.212 -2.413 3.107 0.621 RESID 105 (Q): 3.314 ----- 3.570 -1.038 0.940 -1.151 RESID 106 (N): -0.046 -0.374 1.855 3.117 3.464 -0.797 RESID 107 (I): -2.749 -0.439 -0.381 0.442 -5.295 0.587 RESID 108 (L): 2.770 0.184 -3.724 0.129 1.890 0.270 RESID 109 (S): 13.816 0.419 1.725 -3.267 1.183 0.074 RESID 110 (H): 2.083 -0.469 -3.223 ----- ----- 0.607 RESID 111 (A): 0.411 -0.017 -2.902 0.909 0.346 0.446 RESID 112 (F): 6.387 ----- 2.141 1.469 2.528 0.858 RESID 113 (C): 1.574 -0.146 4.503 -5.085 3.448 0.782 RESID 114 (D): -4.323 0.219 2.631 -1.967 ----- -0.758 RESID 115 (L): -7.998 0.429 ----- 2.167 -2.881 -0.417 RESID 116 (E): ----- -0.191 1.666 1.691 -5.415 ----- RESID 117 (T): 1.217 -0.353 ----- 3.702 1.681 0.310 RESID 119 (K): ----- ----- -0.212 -1.629 ----- ----- RESID 120 (D): -5.261 0.510 -1.869 -3.038 ----- 0.203 RESID 121 (K): 8.941 1.424 ----- 5.992 ----- 0.961 RESID 122 (P): ----- ----- -1.271 4.183 -3.682 ----- RESID 123 (W): 2.135 0.662 ----- -2.472 3.865 0.459 RESID 124 (F): ----- ----- -0.388 3.161 0.390 ----- RESID 125 (H): -2.433 -0.250 1.949 -0.676 0.883 0.345 RESID 126 (I): 0.743 0.403 0.626 0.564 1.554 1.542 RESID 127 (N): 4.079 -0.216 -1.211 0.347 -2.834 0.449 RESID 128 (A): 0.298 0.171 0.746 -0.181 0.446 -0.182 RESID 129 (Q): 4.468 0.004 ----- 0.347 -0.412 0.238 RESID 130 (P): ----- ----- 0.894 -0.274 -0.049 ----- RESID 131 (D): -4.020 -0.186 0.320 -0.780 -1.832 -0.011 RESID 132 (A): 1.325 0.104 1.286 0.312 1.343 0.015 RESID 133 (G): 2.315 ----- 1.803 0.185 ----- 0.035 RESID 134 (H): -2.778 -0.393 1.035 0.844 -1.034 -0.335 RESID 135 (S): -1.466 -0.114 1.104 2.698 -2.679 0.351 RESID 136 (V): 2.648 0.102 1.870 0.837 ----- 0.479 RESID 137 (T): -0.939 -1.301 -1.574 2.855 -1.182 0.633 RESID 138 (S): -7.865 0.694 -0.755 -0.821 0.492 0.953 RESID 139 (Y): 3.498 0.815 2.929 -0.283 -3.072 1.112 RESID 140 (S): -2.575 -0.490 6.338 0.399 1.949 0.632 RESID 141 (Y): -0.648 -0.774 1.342 -4.608 2.171 0.749 RESID 142 (S): 7.406 -0.285 4.014 3.677 1.040 0.765 RESID 143 (L): -0.982 0.977 3.730 3.123 -2.576 0.465 RESID 144 (F): -4.212 -0.669 1.400 1.046 4.335 0.491 RESID 145 (I): -10.515 -1.531 9.653 4.412 -4.898 -1.277 RESID 146 (V): 0.975 0.576 1.197 -2.327 -1.230 1.320 RESID 147 (S): 3.728 -0.009 4.389 1.425 -0.520 -0.304 RESID 148 (Q): -1.614 0.586 -0.841 1.559 -0.833 0.244 RESID 149 (G): 4.425 ----- -0.008 2.352 ----- -0.328 RESID 150 (E): -0.879 0.563 2.362 2.449 -0.172 0.918 RESID 151 (E): -4.811 -0.002 0.252 -0.612 0.377 1.140 RESID 152 (T): -4.048 -0.188 1.823 -0.066 -0.420 -0.247 RESID 153 (G): 1.415 ----- 0.798 2.665 ----- -0.328 RESID 154 (A): 7.935 -0.023 0.232 0.932 -2.443 1.087 RESID 155 (M): 4.273 -0.249 0.235 -1.651 -1.867 -0.567 RESID 156 (M): 0.883 -0.305 0.168 -1.088 -1.183 0.865 RESID 157 (A): -1.377 1.074 0.785 -1.507 2.890 0.017 RESID 158 (A): -4.697 0.919 -2.014 -0.078 3.672 0.245 RESID 159 (G): 8.796 ----- ----- -0.918 ----- -0.882 RESID 160 (P): ----- -0.947 -1.890 1.573 1.668 ----- RESID 161 (L): -2.557 -0.010 ----- -0.742 -4.672 -1.769 RESID 162 (I): -1.451 0.219 2.591 0.600 1.375 -1.242 RESID 163 (I): 5.016 0.388 0.125 0.329 0.243 1.329 RESID 164 (T): 0.957 0.914 ----- -0.112 1.395 1.633 RESID 165 (V): -6.365 0.306 -0.668 0.647 2.359 0.757 RESID 166 (T): -0.766 0.636 ----- -0.792 -3.813 1.408 RESID 167 (P): ----- -0.440 0.547 -5.243 0.139 ----- RESID 168 (N): 3.034 -0.140 -0.310 1.596 -0.282 -0.626 RESID 169 (T): -1.972 0.186 -2.205 -3.026 0.882 -0.051 RESID 170 (A): -4.184 -0.059 0.608 -0.490 -1.065 -0.375 RESID 171 (I): 3.893 0.264 -0.888 4.031 4.612 0.806 RESID 172 (S): -0.622 0.476 2.536 0.954 1.547 -0.712 RESID 173 (D): -0.824 -0.115 1.778 -1.495 -1.073 0.840 RESID 174 (I): -3.998 0.049 2.400 1.181 0.955 0.115 RESID 175 (F): -0.284 ----- 4.764 -1.192 2.205 1.004 RESID 176 (N): 2.515 ----- 0.955 1.013 ----- -0.451 RESID 177 (T): 3.857 1.156 ----- 2.650 4.424 -0.286 RESID 178 (K): 5.903 1.385 1.345 5.530 2.384 0.983 RESID 179 (D): 2.560 0.249 2.361 -0.715 1.198 -0.389 RESID 180 (W): -12.373 -0.228 ----- 1.666 11.433 0.610 RESID 181 (R): -9.590 0.511 ----- 7.993 ----- 1.008 RESID 182 (L): -3.390 ----- -2.117 5.668 1.108 -0.305 RESID 183 (T): -7.634 -0.337 -0.072 -4.429 -1.320 -0.001 RESID 184 (L): -3.448 0.655 0.575 0.372 -5.755 0.295 RESID 185 (Q): -5.230 -0.548 ----- 2.466 -2.349 0.140 RESID 186 (K): ----- 0.511 1.218 7.798 -0.777 0.194 RESID 187 (E): -0.892 -0.194 ----- 2.567 1.686 -0.840 RESID 188 (E): -16.049 ----- ----- ----- ----- -0.967 RESID 189 (I): -6.371 -0.508 1.073 -1.962 6.919 -1.218 RESID 190 (T): -18.522 -0.782 1.228 0.630 0.070 -2.374 RESID 191 (I): 0.607 0.755 -0.247 0.047 2.390 0.323 RESID 192 (G): 0.105 ----- 0.070 -0.335 ----- 0.935 RESID 193 (V): 4.670 0.378 0.988 0.514 3.829 0.993 RESID 194 (K): 1.387 0.602 0.469 -1.963 4.710 0.399 RESID 195 (G): -0.958 ----- -0.575 2.356 ----- -0.268 RESID 196 (F): -7.686 0.514 0.065 -1.891 2.196 -0.543 RESID 197 (Q): -2.824 -0.113 3.319 1.906 0.396 0.015 RESID 198 (V): 0.967 -0.091 1.006 -1.071 ----- 0.751 RESID 199 (V): -12.096 1.680 0.358 -5.228 7.227 0.403 RESID 200 (T): -5.302 0.581 ----- -1.779 1.898 0.614 RESID 201 (P): ----- -0.538 0.298 0.661 1.637 ----- RESID 202 (L): 1.290 0.395 0.925 1.046 1.664 -0.018 DATA CS_STAT_INFO N RMS: 4.989 ppm Count: 188 Average Difference: 0.182 +/- 4.999 ppm DATA CS_STAT_INFO HA RMS: 0.511 ppm Count: 200 Average Difference: -0.060 +/- 0.508 ppm DATA CS_STAT_INFO C RMS: 1.931 ppm Count: 181 Average Difference: -0.479 +/- 1.876 ppm DATA CS_STAT_INFO CA RMS: 2.482 ppm Count: 198 Average Difference: -0.152 +/- 2.483 ppm DATA CS_STAT_INFO CB RMS: 2.620 ppm Count: 176 Average Difference: -0.355 +/- 2.603 ppm DATA CS_STAT_INFO HN RMS: 0.691 ppm Count: 189 Average Difference: -0.140 +/- 0.679 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 2 (S): N 110.845 110.845 113.716 -2.871 RESID 2 (S): HA 4.699 4.699 4.575 0.124 RESID 2 (S): C 173.682 173.682 173.121 0.561 RESID 2 (S): CA 58.139 58.139 57.514 0.625 RESID 2 (S): CB 64.156 64.156 64.227 -0.071 RESID 2 (S): H 8.128 8.128 7.424 0.704 RESID 3 (I): N 121.740 121.740 121.965 -0.225 RESID 3 (I): HA 4.472 4.472 4.134 0.338 RESID 3 (I): C 175.412 175.412 175.224 0.188 RESID 3 (I): CA 60.092 60.092 62.961 -2.869 RESID 3 (I): CB 38.674 38.674 38.776 -0.102 RESID 3 (I): H 7.989 7.989 8.191 -0.202 RESID 4 (E): N 125.919 125.919 119.760 6.159 RESID 4 (E): HA 4.536 4.536 4.227 0.309 RESID 4 (E): C 174.727 174.727 175.671 -0.944 RESID 4 (E): CA 55.310 55.310 56.883 -1.573 RESID 4 (E): CB 32.012 32.012 28.648 3.364 RESID 4 (E): H 8.470 8.470 8.052 0.418 RESID 5 (I): N 123.008 123.008 121.506 1.502 RESID 5 (I): HA 4.380 4.380 4.522 -0.142 RESID 5 (I): C 178.551 178.551 175.015 3.536 RESID 5 (I): CA 59.914 59.914 59.562 0.352 RESID 5 (I): CB 39.507 39.507 39.640 -0.133 RESID 5 (I): H 8.222 8.222 7.917 0.305 RESID 6 (Y): N 109.451 109.451 119.867 -10.416 RESID 6 (Y): HA 4.147 4.147 4.980 -0.833 RESID 6 (Y): CA 63.733 63.733 60.133 3.599 RESID 6 (Y): H 7.513 7.513 8.538 -1.025 RESID 7 (P): HA 4.299 4.299 4.572 -0.273 RESID 7 (P): C 174.342 174.342 175.834 -1.492 RESID 7 (P): CA 56.962 56.962 64.573 -7.611 RESID 7 (P): CB 34.507 34.507 30.265 4.242 RESID 8 (D): N 117.358 117.358 121.118 -3.760 RESID 8 (D): HA 4.704 4.704 4.547 0.157 RESID 8 (D): C 176.579 176.579 175.223 1.356 RESID 8 (D): CA 53.354 53.354 54.407 -1.053 RESID 8 (D): CB 40.121 40.121 41.308 -1.187 RESID 8 (D): H 7.904 7.904 8.296 -0.392 RESID 9 (D): N 121.829 121.829 117.681 4.148 RESID 9 (D): HA 4.323 4.323 4.588 -0.265 RESID 9 (D): C 177.323 177.323 175.362 1.961 RESID 9 (D): CA 56.284 56.284 54.381 1.903 RESID 9 (D): CB 40.717 40.717 41.779 -1.062 RESID 9 (D): H 8.196 8.196 8.108 0.088 RESID 10 (G): N 107.549 107.549 106.177 1.372 RESID 10 (G): C 174.186 174.186 173.443 0.743 RESID 10 (G): CA 45.278 45.278 44.927 0.351 RESID 10 (G): H 8.569 8.569 8.344 0.225 RESID 11 (N): N 118.906 118.906 116.737 2.169 RESID 11 (N): HA 4.500 4.500 4.931 -0.431 RESID 11 (N): C 174.569 174.569 173.635 0.934 RESID 11 (N): CA 53.962 53.962 53.671 0.291 RESID 11 (N): CB 37.494 37.494 40.370 -2.876 RESID 11 (N): H 8.401 8.401 7.728 0.673 RESID 12 (T): N 123.337 123.337 115.674 7.663 RESID 12 (T): HA 5.372 5.372 4.309 1.063 RESID 12 (T): C 169.440 169.440 172.600 -3.160 RESID 12 (T): CA 57.228 57.228 62.161 -4.933 RESID 12 (T): CB 72.050 72.050 69.453 2.597 RESID 12 (T): H 8.924 8.924 8.201 0.723 RESID 13 (L): N 113.368 113.368 125.494 -12.126 RESID 13 (L): HA 4.728 4.728 4.356 0.372 RESID 13 (L): CA 58.007 58.007 55.198 2.809 RESID 13 (L): H 7.287 7.287 7.739 -0.452 RESID 14 (P): HA 4.007 4.007 4.378 -0.371 RESID 14 (P): C 174.250 174.250 176.218 -1.968 RESID 14 (P): CA 59.901 59.901 64.425 -4.524 RESID 14 (P): CB 35.910 35.910 31.974 3.936 RESID 15 (Y): N 113.244 113.244 116.076 -2.832 RESID 15 (Y): HA 5.086 5.086 4.925 0.161 RESID 15 (Y): C 173.670 173.670 176.355 -2.685 RESID 15 (Y): CA 57.443 57.443 58.899 -1.456 RESID 15 (Y): CB 39.710 39.710 38.818 0.892 RESID 15 (Y): H 7.966 7.966 7.797 0.169 RESID 16 (Q): N 126.124 126.124 116.873 9.251 RESID 16 (Q): HA 5.531 5.531 4.092 1.439 RESID 16 (Q): C 174.055 174.055 174.019 0.036 RESID 16 (Q): CA 60.083 60.083 56.253 3.830 RESID 16 (Q): CB 27.234 27.234 27.233 0.001 RESID 16 (Q): H 7.339 7.339 7.842 -0.503 RESID 17 (V): N 119.464 119.464 119.077 0.387 RESID 17 (V): HA 3.766 3.766 4.292 -0.526 RESID 17 (V): C 173.940 173.940 174.972 -1.032 RESID 17 (V): CA 62.021 62.021 60.617 1.404 RESID 17 (V): CB 32.639 32.639 33.053 -0.414 RESID 17 (V): H 7.821 7.821 7.678 0.143 RESID 18 (F): N 125.732 125.732 127.626 -1.894 RESID 18 (F): HA 4.767 4.767 4.517 0.250 RESID 18 (F): C 176.303 176.303 173.744 2.559 RESID 18 (F): CA 57.023 57.023 59.135 -2.111 RESID 18 (F): CB 42.114 42.114 39.876 2.238 RESID 18 (F): H 9.038 9.038 8.708 0.330 RESID 19 (L): N 119.111 119.111 117.774 1.337 RESID 19 (L): HA 4.463 4.463 4.677 -0.214 RESID 19 (L): C 177.889 177.889 176.432 1.457 RESID 19 (L): CA 58.199 58.199 55.162 3.037 RESID 19 (L): CB 42.003 42.003 40.664 1.339 RESID 19 (L): H 8.067 8.067 7.840 0.227 RESID 20 (N): N 128.285 128.285 118.229 10.056 RESID 20 (N): HA 4.522 4.522 4.551 -0.029 RESID 20 (N): C 173.317 173.317 174.251 -0.934 RESID 20 (N): CA 55.265 55.265 54.462 0.803 RESID 20 (N): CB 38.344 38.344 39.060 -0.716 RESID 20 (N): H 8.604 8.604 8.330 0.274 RESID 21 (L): N 120.695 120.695 114.962 5.733 RESID 21 (L): HA 4.998 4.998 4.361 0.637 RESID 21 (L): C 176.515 176.515 175.358 1.157 RESID 21 (L): CA 53.286 53.286 53.025 0.261 RESID 21 (L): CB 42.472 42.472 44.290 -1.818 RESID 21 (L): H 8.460 8.460 7.099 1.361 RESID 22 (E): N 125.375 125.375 119.065 6.310 RESID 22 (E): HA 4.184 4.184 4.046 0.138 RESID 22 (E): C 176.500 176.500 175.619 0.881 RESID 22 (E): CA 58.476 58.476 56.926 1.550 RESID 22 (E): CB 30.698 30.698 30.423 0.275 RESID 22 (E): H 8.137 8.137 8.506 -0.369 RESID 23 (N): N 117.223 117.223 118.881 -1.658 RESID 23 (N): HA 4.891 4.891 4.874 0.017 RESID 23 (N): C 175.483 175.483 174.454 1.029 RESID 23 (N): CA 51.654 51.654 52.861 -1.207 RESID 23 (N): CB 39.569 39.569 41.644 -2.075 RESID 23 (N): H 8.826 8.826 8.637 0.189 RESID 24 (E): N 123.855 123.855 119.922 3.933 RESID 24 (E): HA 4.008 4.008 4.614 -0.606 RESID 24 (E): C 177.677 177.677 176.272 1.405 RESID 24 (E): CA 58.284 58.284 56.999 1.285 RESID 24 (E): CB 28.833 28.833 31.796 -2.962 RESID 24 (E): H 8.969 8.969 9.144 -0.175 RESID 25 (H): N 119.645 119.645 116.459 3.186 RESID 25 (H): HA 4.290 4.290 4.750 -0.460 RESID 25 (H): C 176.282 176.282 174.679 1.603 RESID 25 (H): CA 58.186 58.186 55.280 2.906 RESID 25 (H): CB 28.265 28.265 30.917 -2.652 RESID 25 (H): H 8.657 8.657 7.865 0.792 RESID 26 (Y): N 115.549 115.549 119.300 -3.751 RESID 26 (Y): HA 4.723 4.723 4.403 0.320 RESID 26 (Y): C 174.012 174.012 175.493 -1.481 RESID 26 (Y): CA 58.845 58.845 58.316 0.529 RESID 26 (Y): CB 37.452 37.452 36.672 0.780 RESID 26 (Y): H 7.534 7.534 8.263 -0.729 RESID 27 (Y): N 122.147 122.147 121.060 1.087 RESID 27 (Y): HA 3.722 3.722 3.877 -0.155 RESID 27 (Y): C 176.238 176.238 174.983 1.255 RESID 27 (Y): CA 62.593 62.593 59.750 2.843 RESID 27 (Y): CB 38.998 38.998 38.389 0.609 RESID 27 (Y): H 7.640 7.640 7.678 -0.038 RESID 28 (A): N 119.007 119.007 115.128 3.879 RESID 28 (A): HA 3.900 3.900 4.363 -0.463 RESID 28 (A): C 180.657 180.657 177.744 2.913 RESID 28 (A): CA 55.707 55.707 52.061 3.646 RESID 28 (A): CB 17.476 17.476 20.213 -2.737 RESID 28 (A): H 8.448 8.448 7.811 0.637 RESID 29 (Q): N 119.820 119.820 119.472 0.348 RESID 29 (Q): HA 3.893 3.893 4.197 -0.304 RESID 29 (Q): C 177.636 177.636 177.406 0.230 RESID 29 (Q): CA 59.005 59.005 57.602 1.403 RESID 29 (Q): CB 27.765 27.765 28.581 -0.816 RESID 29 (Q): H 8.079 8.079 7.975 0.104 RESID 30 (A): N 121.467 121.467 119.061 2.406 RESID 30 (A): HA 4.057 4.057 4.340 -0.283 RESID 30 (A): C 178.910 178.910 177.838 1.072 RESID 30 (A): CA 55.336 55.336 53.827 1.509 RESID 30 (A): CB 20.049 20.049 18.334 1.715 RESID 30 (A): H 7.941 7.941 8.145 -0.204 RESID 31 (I): N 115.706 115.706 117.590 -1.884 RESID 31 (I): HA 3.388 3.388 3.842 -0.454 RESID 31 (I): C 178.574 178.574 177.781 0.793 RESID 31 (I): CA 61.960 61.960 63.452 -1.492 RESID 31 (I): CB 35.538 35.538 37.995 -2.457 RESID 31 (I): H 7.924 7.924 7.305 0.619 RESID 32 (Q): N 120.527 120.527 118.919 1.608 RESID 32 (Q): HA 3.897 3.897 4.082 -0.185 RESID 32 (Q): C 179.467 179.467 178.090 1.377 RESID 32 (Q): CA 59.283 59.283 58.565 0.718 RESID 32 (Q): CB 28.110 28.110 28.684 -0.574 RESID 32 (Q): H 7.831 7.831 7.940 -0.109 RESID 33 (L): N 121.489 121.489 112.046 9.443 RESID 33 (L): HA 4.024 4.024 4.748 -0.724 RESID 33 (L): C 177.698 177.698 177.416 0.282 RESID 33 (L): CA 57.997 57.997 53.330 4.667 RESID 33 (L): CB 41.831 41.831 40.313 1.518 RESID 33 (L): H 7.766 7.766 7.669 0.097 RESID 34 (A): N 118.091 118.091 124.878 -6.787 RESID 34 (A): HA 3.020 3.020 4.102 -1.082 RESID 34 (A): C 180.768 180.768 179.700 1.068 RESID 34 (A): CA 53.998 53.998 55.367 -1.369 RESID 34 (A): CB 17.510 17.510 18.594 -1.084 RESID 34 (A): H 7.556 7.556 7.638 -0.082 RESID 35 (Q): N 116.676 116.676 116.786 -0.110 RESID 35 (Q): HA 3.796 3.796 4.122 -0.326 RESID 35 (Q): C 178.097 178.097 177.419 0.678 RESID 35 (Q): CA 57.865 57.865 57.955 -0.090 RESID 35 (Q): CB 28.009 28.009 27.895 0.114 RESID 35 (Q): H 8.334 8.334 8.576 -0.242 RESID 36 (L): N 121.639 121.639 119.215 2.424 RESID 36 (L): HA 3.839 3.839 4.180 -0.341 RESID 36 (L): C 177.917 177.917 178.609 -0.692 RESID 36 (L): CA 57.894 57.894 57.120 0.774 RESID 36 (L): CB 42.007 42.007 42.030 -0.023 RESID 36 (L): H 7.494 7.494 7.572 -0.078 RESID 37 (F): N 110.907 110.907 119.065 -8.158 RESID 37 (F): HA 4.607 4.607 4.183 0.424 RESID 37 (F): C 175.657 175.657 177.236 -1.579 RESID 37 (F): CA 57.789 57.789 60.978 -3.189 RESID 37 (F): CB 38.606 38.606 38.691 -0.085 RESID 37 (F): H 6.188 6.188 8.591 -2.403 RESID 38 (A): N 117.990 117.990 118.013 -0.023 RESID 38 (A): HA 3.407 3.407 3.951 -0.544 RESID 38 (A): C 176.798 176.798 176.739 0.059 RESID 38 (A): CA 55.121 55.121 53.613 1.508 RESID 38 (A): CB 20.249 20.249 18.452 1.797 RESID 38 (A): H 6.927 6.927 7.914 -0.987 RESID 39 (H): N 109.894 109.894 116.418 -6.524 RESID 39 (H): HA 4.732 4.732 4.676 0.056 RESID 39 (H): C 175.839 175.839 175.983 -0.144 RESID 39 (H): CA 54.276 54.276 57.777 -3.501 RESID 39 (H): CB 27.930 27.930 32.172 -4.242 RESID 39 (H): H 8.714 8.714 7.745 0.969 RESID 40 (E): N 123.721 123.721 118.526 5.195 RESID 40 (E): HA 4.700 4.700 4.552 0.148 RESID 40 (E): C 174.477 174.477 176.376 -1.899 RESID 40 (E): CA 53.657 53.657 55.666 -2.009 RESID 40 (E): CB 25.235 25.235 29.416 -4.181 RESID 40 (E): H 7.704 7.704 7.817 -0.113 RESID 41 (V): N 109.801 109.801 114.908 -5.107 RESID 41 (V): HA 5.044 5.044 4.802 0.242 RESID 41 (V): C 175.170 175.170 175.780 -0.610 RESID 41 (V): CA 58.201 58.201 59.577 -1.376 RESID 41 (V): CB 35.753 35.753 33.491 2.262 RESID 41 (V): H 7.288 7.288 7.356 -0.068 RESID 42 (D): N 119.336 119.336 119.725 -0.389 RESID 42 (D): HA 4.316 4.316 4.838 -0.522 RESID 42 (D): C 177.063 177.063 177.232 -0.169 RESID 42 (D): CA 55.380 55.380 53.350 2.030 RESID 42 (D): CB 41.324 41.324 43.824 -2.500 RESID 42 (D): H 8.665 8.665 8.041 0.624 RESID 43 (D): N 121.828 121.828 119.801 2.027 RESID 43 (D): HA 4.316 4.316 3.708 0.608 RESID 43 (D): C 178.148 178.148 177.222 0.926 RESID 43 (D): CA 53.939 53.939 56.903 -2.964 RESID 43 (D): CB 41.732 41.732 40.356 1.376 RESID 43 (D): H 8.511 8.511 8.744 -0.233 RESID 44 (N): N 116.193 116.193 117.778 -1.585 RESID 44 (N): HA 4.850 4.850 4.446 0.404 RESID 44 (N): C 175.670 175.670 175.957 -0.287 RESID 44 (N): CA 52.699 52.699 54.723 -2.024 RESID 44 (N): CB 39.578 39.578 39.485 0.093 RESID 44 (N): H 8.286 8.286 8.078 0.208 RESID 45 (G): N 108.325 108.325 104.974 3.351 RESID 45 (G): C 173.600 173.600 172.773 0.827 RESID 45 (G): CA 45.470 45.470 44.860 0.610 RESID 45 (G): H 8.010 8.010 8.040 -0.030 RESID 46 (Q): N 120.227 120.227 116.917 3.310 RESID 46 (Q): HA 4.300 4.300 4.904 -0.604 RESID 46 (Q): C 175.878 175.878 175.276 0.602 RESID 46 (Q): CA 54.075 54.075 54.039 0.036 RESID 46 (Q): CB 29.715 29.715 30.934 -1.220 RESID 46 (Q): H 8.056 8.056 7.944 0.112 RESID 47 (L): N 115.545 115.545 122.642 -7.097 RESID 47 (L): HA 4.695 4.695 4.345 0.350 RESID 47 (L): C 174.340 174.340 176.053 -1.713 RESID 47 (L): CA 56.682 56.682 56.193 0.489 RESID 47 (L): CB 42.708 42.708 42.365 0.343 RESID 47 (L): H 8.714 8.714 8.843 -0.129 RESID 48 (D): N 128.549 128.549 128.632 -0.083 RESID 48 (D): HA 4.832 4.832 4.879 -0.047 RESID 48 (D): C 176.187 176.187 176.293 -0.106 RESID 48 (D): CA 52.023 52.023 52.586 -0.563 RESID 48 (D): CB 42.129 42.129 41.662 0.467 RESID 48 (D): H 8.954 8.954 8.199 0.755 RESID 49 (L): N 125.216 125.216 125.444 -0.228 RESID 49 (L): HA 3.931 3.931 4.145 -0.214 RESID 49 (L): C 178.573 178.573 177.517 1.056 RESID 49 (L): CA 58.097 58.097 57.238 0.859 RESID 49 (L): CB 42.064 42.064 41.443 0.621 RESID 49 (L): H 8.964 8.964 8.855 0.109 RESID 50 (A): N 121.199 121.199 121.528 -0.329 RESID 50 (A): HA 4.081 4.081 4.136 -0.055 RESID 50 (A): C 181.434 181.434 178.525 2.909 RESID 50 (A): CA 55.341 55.341 54.727 0.614 RESID 50 (A): CB 17.839 17.839 19.020 -1.181 RESID 50 (A): H 8.108 8.108 7.900 0.208 RESID 51 (K): N 120.307 120.307 117.595 2.712 RESID 51 (K): HA 3.924 3.924 4.480 -0.556 RESID 51 (K): C 180.089 180.089 178.676 1.413 RESID 51 (K): CA 59.879 59.879 57.512 2.367 RESID 51 (K): CB 33.168 33.168 33.406 -0.238 RESID 51 (K): H 7.833 7.833 7.955 -0.122 RESID 52 (A): N 123.136 123.136 123.556 -0.420 RESID 52 (A): HA 4.254 4.254 4.148 0.106 RESID 52 (A): C 177.962 177.962 178.340 -0.378 RESID 52 (A): CA 55.948 55.948 54.201 1.747 RESID 52 (A): CB 17.214 17.214 18.435 -1.221 RESID 52 (A): H 9.070 9.070 8.937 0.133 RESID 53 (L): N 120.525 120.525 117.640 2.885 RESID 53 (L): HA 4.331 4.331 4.071 0.260 RESID 53 (L): C 178.745 178.745 177.486 1.259 RESID 53 (L): CA 58.017 58.017 56.944 1.073 RESID 53 (L): CB 41.701 41.701 41.983 -0.283 RESID 53 (L): H 8.614 8.614 7.537 1.077 RESID 54 (K): N 118.646 118.646 117.727 0.919 RESID 54 (K): HA 4.019 4.019 4.144 -0.125 RESID 54 (K): C 179.576 179.576 178.629 0.947 RESID 54 (K): CA 59.384 59.384 58.155 1.229 RESID 54 (K): CB 32.324 32.324 32.507 -0.183 RESID 54 (K): H 7.415 7.415 7.880 -0.465 RESID 55 (K): N 120.303 120.303 120.523 -0.220 RESID 55 (K): HA 4.119 4.119 4.008 0.111 RESID 55 (K): C 179.095 179.095 178.484 0.611 RESID 55 (K): CA 58.222 58.222 59.111 -0.889 RESID 55 (K): CB 31.692 31.692 32.241 -0.549 RESID 55 (K): H 7.968 7.968 7.638 0.330 RESID 56 (A): N 121.141 121.141 121.610 -0.469 RESID 56 (A): HA 4.103 4.103 4.230 -0.127 RESID 56 (A): C 179.853 179.853 179.775 0.078 RESID 56 (A): CA 55.389 55.389 54.804 0.585 RESID 56 (A): CB 18.272 18.272 18.153 0.119 RESID 56 (A): H 8.459 8.459 8.053 0.406 RESID 57 (Q): N 115.455 115.455 117.605 -2.150 RESID 57 (Q): HA 3.947 3.947 4.155 -0.208 RESID 57 (Q): C 176.579 176.579 176.451 0.128 RESID 57 (Q): CA 57.942 57.942 57.339 0.603 RESID 57 (Q): CB 28.596 28.596 28.011 0.585 RESID 57 (Q): H 8.324 8.324 7.667 0.657 RESID 58 (A): N 118.966 118.966 120.268 -1.302 RESID 58 (A): HA 4.336 4.336 4.452 -0.116 RESID 58 (A): C 177.280 177.280 176.911 0.369 RESID 58 (A): CA 52.056 52.056 51.257 0.799 RESID 58 (A): CB 19.187 19.187 19.573 -0.386 RESID 58 (A): H 7.305 7.305 7.327 -0.022 RESID 59 (Q): N 119.797 119.797 119.771 0.026 RESID 59 (Q): HA 4.668 4.668 4.246 0.422 RESID 59 (Q): CA 52.192 52.192 55.081 -2.889 RESID 59 (Q): CB 28.427 28.427 28.630 -0.203 RESID 59 (Q): H 7.470 7.470 7.236 0.234 RESID 60 (P): HA 4.431 4.431 4.181 0.250 RESID 60 (P): C 177.027 177.027 176.710 0.317 RESID 60 (P): CA 64.286 64.286 65.261 -0.975 RESID 60 (P): CB 32.110 32.110 32.179 -0.069 RESID 61 (D): N 114.032 114.032 115.451 -1.419 RESID 61 (D): HA 4.568 4.568 4.564 0.004 RESID 61 (D): C 175.235 175.235 175.741 -0.506 RESID 61 (D): CA 53.786 53.786 55.255 -1.469 RESID 61 (D): CB 39.617 39.617 41.650 -2.033 RESID 61 (D): H 8.579 8.579 8.460 0.119 RESID 62 (L): N 119.064 119.064 119.545 -0.481 RESID 62 (L): HA 5.154 5.154 4.446 0.708 RESID 62 (L): C 175.857 175.857 175.105 0.752 RESID 62 (L): CA 53.730 53.730 54.245 -0.515 RESID 62 (L): CB 44.617 44.617 44.279 0.338 RESID 62 (L): H 7.494 7.494 7.721 -0.227 RESID 63 (A): N 123.325 123.325 117.801 5.524 RESID 63 (A): HA 4.772 4.772 4.936 -0.164 RESID 63 (A): C 176.609 176.609 175.695 0.914 RESID 63 (A): CA 50.875 50.875 50.021 0.854 RESID 63 (A): CB 21.136 21.136 21.177 -0.041 RESID 63 (A): H 8.317 8.317 7.519 0.798 RESID 64 (I): N 123.630 123.630 116.609 7.021 RESID 64 (I): HA 4.377 4.377 3.822 0.555 RESID 64 (I): C 176.955 176.955 175.483 1.472 RESID 64 (I): CA 62.104 62.104 63.339 -1.234 RESID 64 (I): CB 37.784 37.784 36.741 1.043 RESID 64 (I): H 8.935 8.935 8.340 0.595 RESID 65 (I): N 123.488 123.488 125.731 -2.243 RESID 65 (I): HA 4.580 4.580 4.308 0.272 RESID 65 (I): C 175.289 175.289 176.089 -0.800 RESID 65 (I): CA 60.217 60.217 61.202 -0.985 RESID 65 (I): CB 40.686 40.686 39.164 1.522 RESID 65 (I): H 8.739 8.739 8.061 0.678 RESID 66 (A): N 122.210 122.210 123.902 -1.692 RESID 66 (A): HA 4.679 4.679 4.723 -0.044 RESID 66 (A): C 175.132 175.132 175.641 -0.509 RESID 66 (A): CA 52.492 52.492 51.367 1.125 RESID 66 (A): CB 22.181 22.181 21.119 1.062 RESID 66 (A): H 7.653 7.653 8.215 -0.562 RESID 67 (T): N 124.268 124.268 116.174 8.094 RESID 67 (T): HA 4.170 4.170 4.559 -0.389 RESID 67 (T): C 177.029 177.029 173.233 3.796 RESID 67 (T): CA 60.565 60.565 61.156 -0.591 RESID 67 (T): CB 62.330 62.330 68.020 -5.690 RESID 67 (T): H 8.351 8.351 8.607 -0.256 RESID 68 (N): N 125.730 125.730 120.103 5.627 RESID 68 (N): HA 4.084 4.084 5.041 -0.957 RESID 68 (N): C 176.256 176.256 173.396 2.860 RESID 68 (N): CA 55.266 55.266 52.003 3.263 RESID 68 (N): CB 43.850 43.850 41.365 2.485 RESID 68 (N): H 7.953 7.953 8.458 -0.505 RESID 69 (N): N 117.824 117.824 117.849 -0.025 RESID 69 (N): HA 5.144 5.144 5.010 0.134 RESID 69 (N): C 173.049 173.049 174.393 -1.344 RESID 69 (N): CA 53.574 53.574 52.252 1.322 RESID 69 (N): CB 38.978 38.978 42.252 -3.274 RESID 69 (N): H 7.794 7.794 8.500 -0.706 RESID 70 (M): N 122.784 122.784 117.213 5.571 RESID 70 (M): HA 4.836 4.836 4.966 -0.130 RESID 70 (M): C 175.372 175.372 174.041 1.331 RESID 70 (M): CA 55.018 55.018 54.766 0.252 RESID 70 (M): CB 36.276 36.276 36.528 -0.252 RESID 70 (M): H 8.859 8.859 8.929 -0.070 RESID 71 (T): N 120.043 120.043 116.461 3.582 RESID 71 (T): HA 5.166 5.166 4.747 0.419 RESID 71 (T): C 172.842 172.842 172.765 0.077 RESID 71 (T): CA 62.301 62.301 61.369 0.932 RESID 71 (T): CB 71.265 71.265 69.469 1.796 RESID 71 (T): H 8.601 8.601 9.361 -0.760 RESID 72 (L): N 127.863 127.863 126.986 0.877 RESID 72 (L): HA 4.694 4.694 4.824 -0.130 RESID 72 (L): C 174.078 174.078 174.463 -0.385 RESID 72 (L): CA 54.032 54.032 53.641 0.391 RESID 72 (L): CB 45.528 45.528 45.844 -0.316 RESID 72 (L): H 9.352 9.352 8.798 0.554 RESID 73 (K): N 125.476 125.476 123.885 1.591 RESID 73 (K): HA 5.349 5.349 4.555 0.794 RESID 73 (K): C 172.921 172.921 174.384 -1.463 RESID 73 (K): CA 55.520 55.520 54.490 1.030 RESID 73 (K): CB 41.942 41.942 35.619 6.323 RESID 73 (K): H 8.518 8.518 8.359 0.159 RESID 74 (K): N 124.268 124.268 121.313 2.955 RESID 74 (K): HA 4.357 4.357 4.720 -0.363 RESID 74 (K): C 174.009 174.009 174.849 -0.840 RESID 74 (K): CA 55.197 55.197 54.106 1.091 RESID 74 (K): CB 35.994 35.994 35.510 0.484 RESID 74 (K): H 8.363 8.363 8.799 -0.436 RESID 75 (S): N 115.492 115.492 113.101 2.391 RESID 75 (S): HA 4.728 4.728 4.486 0.242 RESID 75 (S): C 174.256 174.256 173.149 1.107 RESID 75 (S): CA 56.819 56.819 57.511 -0.692 RESID 75 (S): CB 63.812 63.812 65.197 -1.385 RESID 75 (S): H 7.890 7.890 7.996 -0.106 RESID 76 (F): N 114.848 114.848 118.882 -4.034 RESID 76 (F): HA 4.724 4.724 4.493 0.231 RESID 76 (F): C 178.601 178.601 175.557 3.044 RESID 76 (F): CA 57.448 57.448 57.119 0.329 RESID 76 (F): CB 40.963 40.963 38.413 2.550 RESID 76 (F): H 7.298 7.298 8.411 -1.113 RESID 77 (S): N 112.940 112.940 115.497 -2.557 RESID 77 (S): HA 4.700 4.700 4.263 0.437 RESID 77 (S): C 174.549 174.549 174.185 0.364 RESID 77 (S): CA 60.663 60.663 58.299 2.364 RESID 77 (S): CB 63.636 63.636 64.015 -0.379 RESID 77 (S): H 8.187 8.187 7.277 0.910 RESID 78 (T): N 107.509 107.509 111.417 -3.908 RESID 78 (T): HA 4.526 4.526 4.537 -0.011 RESID 78 (T): C 174.395 174.395 175.432 -1.037 RESID 78 (T): CA 58.984 58.984 60.578 -1.595 RESID 78 (T): CB 73.039 73.039 70.574 2.465 RESID 78 (T): H 7.367 7.367 7.860 -0.493 RESID 79 (L): N 123.239 123.239 123.247 -0.008 RESID 79 (L): HA 4.737 4.737 4.013 0.724 RESID 79 (L): C 178.430 178.430 178.858 -0.428 RESID 79 (L): CA 57.381 57.381 57.198 0.183 RESID 79 (L): CB 41.984 41.984 41.313 0.671 RESID 79 (L): H 8.698 8.698 8.854 -0.156 RESID 80 (S): N 111.862 111.862 115.177 -3.315 RESID 80 (S): HA 4.103 4.103 4.113 -0.010 RESID 80 (S): C 174.109 174.109 175.303 -1.194 RESID 80 (S): CA 57.264 57.264 61.442 -4.178 RESID 80 (S): CB 62.146 62.146 62.785 -0.639 RESID 80 (S): H 7.910 7.910 8.488 -0.578 RESID 81 (A): N 121.743 121.743 121.906 -0.163 RESID 81 (A): HA 4.742 4.742 4.454 0.288 RESID 81 (A): C 175.519 175.519 178.783 -3.264 RESID 81 (A): CA 53.691 53.691 53.686 0.005 RESID 81 (A): CB 21.785 21.785 18.931 2.854 RESID 81 (A): H 8.963 8.963 7.709 1.254 RESID 82 (L): N 125.158 125.158 120.219 4.939 RESID 82 (L): HA 5.011 5.011 4.143 0.868 RESID 82 (L): C 172.592 172.592 179.292 -6.700 RESID 82 (L): CA 51.661 51.661 57.637 -5.976 RESID 82 (L): CB 43.174 43.174 41.295 1.879 RESID 82 (L): H 9.094 9.094 7.623 1.471 RESID 83 (T): N 120.865 120.865 110.440 10.425 RESID 83 (T): HA 4.068 4.068 4.079 -0.011 RESID 83 (T): C 177.889 177.889 176.581 1.308 RESID 83 (T): CA 56.557 56.557 66.052 -9.495 RESID 83 (T): H 8.413 8.413 8.285 0.128 RESID 84 (T): N 117.148 117.148 119.522 -2.374 RESID 84 (T): HA 3.875 3.875 3.995 -0.120 RESID 84 (T): C 175.847 175.847 176.584 -0.737 RESID 84 (T): CA 67.025 67.025 67.664 -0.639 RESID 84 (T): CB 68.474 68.474 68.313 0.161 RESID 84 (T): H 7.643 7.643 7.709 -0.066 RESID 85 (T): N 119.316 119.316 117.927 1.389 RESID 85 (T): HA 3.941 3.941 4.120 -0.179 RESID 85 (T): C 175.909 175.909 175.853 0.056 RESID 85 (T): CA 67.303 67.303 65.281 2.022 RESID 85 (T): CB 68.646 68.646 68.440 0.206 RESID 85 (T): H 7.636 7.636 7.737 -0.101 RESID 86 (L): N 118.332 118.332 121.589 -3.257 RESID 86 (L): HA 4.128 4.128 4.058 0.070 RESID 86 (L): C 177.863 177.863 177.517 0.346 RESID 86 (L): CA 58.635 58.635 57.451 1.184 RESID 86 (L): H 7.665 7.665 7.640 0.025 RESID 87 (S): N 112.919 112.919 112.832 0.087 RESID 87 (S): HA 4.513 4.513 4.134 0.379 RESID 87 (S): C 177.902 177.902 177.222 0.680 RESID 87 (S): CA 58.120 58.120 60.845 -2.725 RESID 87 (S): CB 64.117 64.117 62.806 1.311 RESID 87 (S): H 8.335 8.335 7.898 0.437 RESID 88 (E): N 114.548 114.548 123.512 -8.964 RESID 88 (E): HA 4.348 4.348 4.225 0.123 RESID 88 (E): C 176.080 176.080 178.034 -1.954 RESID 88 (E): CA 58.155 58.155 59.374 -1.219 RESID 88 (E): CB 28.284 28.284 29.545 -1.261 RESID 88 (E): H 8.342 8.342 7.744 0.598 RESID 89 (Q): N 120.634 120.634 115.444 5.190 RESID 89 (Q): HA 4.854 4.854 4.510 0.344 RESID 89 (Q): C 176.008 176.008 177.653 -1.645 RESID 89 (Q): CA 54.171 54.171 56.115 -1.944 RESID 89 (Q): CB 29.738 29.738 28.295 1.443 RESID 89 (Q): H 8.051 8.051 7.768 0.283 RESID 90 (L): N 120.656 120.656 122.216 -1.560 RESID 90 (L): HA 4.493 4.493 4.173 0.320 RESID 90 (L): C 177.095 177.095 177.851 -0.756 RESID 90 (L): CA 55.444 55.444 56.176 -0.732 RESID 90 (L): CB 41.449 41.449 41.552 -0.103 RESID 90 (L): H 8.183 8.183 8.234 -0.051 RESID 91 (K): N 121.389 121.389 118.728 2.661 RESID 91 (K): HA 4.572 4.572 4.324 0.248 RESID 91 (K): C 174.205 174.205 177.501 -3.296 RESID 91 (K): CA 57.404 57.404 58.833 -1.429 RESID 91 (K): CB 34.423 34.423 32.200 2.223 RESID 91 (K): H 8.301 8.301 7.706 0.595 RESID 92 (I): N 118.304 118.304 117.917 0.387 RESID 92 (I): HA 4.182 4.182 4.083 0.099 RESID 92 (I): C 175.952 175.952 175.870 0.082 RESID 92 (I): CA 63.586 63.586 61.656 1.930 RESID 92 (I): CB 48.652 48.652 36.878 11.774 RESID 92 (I): H 7.352 7.352 7.684 -0.332 RESID 93 (E): N 110.376 110.376 121.274 -10.898 RESID 93 (E): HA 4.724 4.724 4.245 0.479 RESID 93 (E): C 177.619 177.619 177.050 0.569 RESID 93 (E): CA 55.655 55.655 55.732 -0.077 RESID 93 (E): CB 24.953 24.953 29.348 -4.395 RESID 93 (E): H 5.915 5.915 7.566 -1.651 RESID 94 (G): N 110.446 110.446 106.564 3.882 RESID 94 (G): C 173.984 173.984 174.459 -0.475 RESID 94 (G): CA 45.405 45.405 44.893 0.512 RESID 94 (G): H 8.528 8.528 8.120 0.408 RESID 95 (V): N 113.666 113.666 116.791 -3.125 RESID 95 (V): HA 4.399 4.399 4.422 -0.023 RESID 95 (V): C 177.063 177.063 175.049 2.014 RESID 95 (V): CA 63.307 63.307 60.992 2.315 RESID 95 (V): CB 32.404 32.404 30.373 2.031 RESID 95 (V): H 8.079 8.079 7.813 0.266 RESID 96 (L): N 121.818 121.818 124.661 -2.843 RESID 96 (L): HA 4.718 4.718 4.476 0.242 RESID 96 (L): C 177.782 177.782 177.882 -0.100 RESID 96 (L): CA 55.470 55.470 56.134 -0.664 RESID 96 (L): CB 42.155 42.155 42.290 -0.135 RESID 96 (L): H 8.522 8.522 7.556 0.966 RESID 97 (G): N 109.906 109.906 104.649 5.257 RESID 97 (G): C 173.960 173.960 174.936 -0.976 RESID 97 (G): CA 45.365 45.365 44.222 1.143 RESID 97 (G): H 8.332 8.332 8.063 0.269 RESID 98 (I): N 115.387 115.387 120.154 -4.767 RESID 98 (I): HA 3.771 3.771 3.759 0.012 RESID 98 (I): C 173.960 173.960 174.384 -0.424 RESID 98 (I): CA 58.168 58.168 62.466 -4.298 RESID 98 (I): CB 37.123 37.123 38.847 -1.724 RESID 98 (I): H 8.106 8.106 7.893 0.213 RESID 99 (S): N 115.354 115.354 121.784 -6.430 RESID 99 (S): HA 4.513 4.513 4.679 -0.166 RESID 99 (S): C 174.340 174.340 174.828 -0.488 RESID 99 (S): CA 58.145 58.145 58.089 0.056 RESID 99 (S): CB 64.216 64.216 64.450 -0.234 RESID 99 (S): H 8.101 8.101 7.843 0.258 RESID 100 (Q): N 117.326 117.326 119.451 -2.125 RESID 100 (Q): HA 4.715 4.715 4.636 0.079 RESID 100 (Q): C 177.025 177.025 176.603 0.422 RESID 100 (Q): CA 56.421 56.421 58.596 -2.175 RESID 100 (Q): CB 31.486 31.486 29.493 1.993 RESID 100 (Q): H 8.347 8.347 8.577 -0.230 RESID 101 (D): N 110.865 110.865 119.686 -8.821 RESID 101 (D): HA 3.964 3.964 4.669 -0.705 RESID 101 (D): C 178.542 178.542 175.867 2.675 RESID 101 (D): CA 56.794 56.794 53.896 2.898 RESID 101 (D): CB 39.730 39.730 40.346 -0.616 RESID 101 (D): H 8.178 8.178 8.159 0.019 RESID 102 (T): N 120.656 120.656 111.849 8.807 RESID 102 (T): HA 4.281 4.281 4.111 0.170 RESID 102 (T): C 174.660 174.660 172.956 1.704 RESID 102 (T): CA 59.948 59.948 62.870 -2.922 RESID 102 (T): CB 63.704 63.704 67.088 -3.384 RESID 102 (T): H 7.770 7.770 8.397 -0.627 RESID 103 (Y): N 120.555 120.555 120.670 -0.115 RESID 103 (Y): HA 4.636 4.636 4.887 -0.251 RESID 103 (Y): C 174.610 174.610 173.783 0.827 RESID 103 (Y): CA 53.965 53.965 56.677 -2.712 RESID 103 (Y): CB 40.974 40.974 41.353 -0.379 RESID 103 (Y): H 8.046 8.046 8.529 -0.483 RESID 104 (I): N 122.702 122.702 115.274 7.428 RESID 104 (I): HA 4.005 4.005 3.827 0.178 RESID 104 (I): C 173.933 173.933 176.977 -3.044 RESID 104 (I): CA 59.196 59.196 61.581 -2.385 RESID 104 (I): CB 42.021 42.021 38.402 3.619 RESID 104 (I): H 8.875 8.875 7.069 1.806 RESID 105 (Q): N 124.233 124.233 119.675 4.558 RESID 105 (Q): C 179.244 179.244 176.459 2.785 RESID 105 (Q): CA 57.444 57.444 58.837 -1.393 RESID 105 (Q): CB 28.201 28.201 26.867 1.334 RESID 105 (Q): H 7.928 7.928 9.025 -1.097 RESID 106 (N): N 117.989 117.989 117.541 0.448 RESID 106 (N): HA 4.277 4.277 4.672 -0.395 RESID 106 (N): C 178.180 178.180 176.365 1.815 RESID 106 (N): CA 58.259 58.259 55.427 2.832 RESID 106 (N): CB 42.393 42.393 38.885 3.508 RESID 106 (N): H 7.672 7.672 8.285 -0.613 RESID 107 (I): N 113.665 113.665 116.965 -3.300 RESID 107 (I): HA 3.739 3.739 4.271 -0.532 RESID 107 (I): C 176.202 176.202 175.899 0.303 RESID 107 (I): CA 62.684 62.684 62.308 0.376 RESID 107 (I): CB 34.701 34.701 39.509 -4.808 RESID 107 (I): H 8.069 8.069 7.589 0.480 RESID 108 (L): N 122.825 122.825 121.675 1.150 RESID 108 (L): HA 4.370 4.370 4.034 0.336 RESID 108 (L): C 174.388 174.388 177.653 -3.265 RESID 108 (L): CA 55.495 55.495 56.317 -0.822 RESID 108 (L): CB 42.102 42.102 41.381 0.721 RESID 108 (L): H 8.551 8.551 8.170 0.381 RESID 109 (S): N 129.904 129.904 115.418 14.486 RESID 109 (S): HA 4.725 4.725 4.316 0.409 RESID 109 (S): C 177.957 177.957 176.606 1.351 RESID 109 (S): CA 58.139 58.139 61.420 -3.281 RESID 109 (S): CB 64.256 64.256 62.715 1.541 RESID 109 (S): H 8.363 8.363 8.089 0.274 RESID 110 (H): N 121.851 121.851 120.807 1.044 RESID 110 (H): HA 4.280 4.280 4.803 -0.523 RESID 110 (H): C 173.751 173.751 177.063 -3.312 RESID 110 (H): H 8.345 8.345 8.107 0.238 RESID 111 (A): N 123.270 123.270 121.120 2.150 RESID 111 (A): HA 4.056 4.056 4.050 0.006 RESID 111 (A): C 175.343 175.343 178.494 -3.151 RESID 111 (A): CA 55.249 55.249 53.948 1.301 RESID 111 (A): CB 18.410 18.410 18.599 -0.189 RESID 111 (A): H 8.474 8.474 7.985 0.489 RESID 112 (F): N 121.679 121.679 114.457 7.222 RESID 112 (F): C 177.887 177.887 175.452 2.435 RESID 112 (F): CA 61.288 61.288 58.663 2.625 RESID 112 (F): CB 41.992 41.992 40.217 1.775 RESID 112 (F): H 8.197 8.197 7.227 0.970 RESID 113 (C): N 120.597 120.597 119.325 1.272 RESID 113 (C): HA 4.539 4.539 4.663 -0.124 RESID 113 (C): C 177.574 177.574 173.446 4.128 RESID 113 (C): CA 52.218 52.218 57.531 -5.313 RESID 113 (C): CB 32.583 32.583 29.456 3.127 RESID 113 (C): H 8.362 8.362 7.875 0.487 RESID 114 (D): N 119.326 119.326 123.420 -4.094 RESID 114 (D): HA 4.547 4.547 4.323 0.224 RESID 114 (D): C 177.845 177.845 174.398 3.447 RESID 114 (D): CA 53.612 53.612 54.903 -1.291 RESID 114 (D): H 8.056 8.056 8.696 -0.640 RESID 115 (L): N 116.185 116.185 123.488 -7.303 RESID 115 (L): HA 4.769 4.769 4.487 0.282 RESID 115 (L): CA 57.168 57.168 54.970 2.198 RESID 115 (L): CB 37.653 37.653 42.937 -5.284 RESID 115 (L): H 8.159 8.159 8.280 -0.121 RESID 116 (E): HA 4.138 4.138 4.072 0.066 RESID 116 (E): C 178.351 178.351 176.620 1.731 RESID 116 (E): CA 58.583 58.583 57.952 0.631 RESID 116 (E): CB 24.444 24.444 29.580 -5.136 RESID 117 (T): N 110.523 110.523 106.835 3.688 RESID 117 (T): HA 3.498 3.498 3.940 -0.442 RESID 117 (T): CA 66.592 66.592 62.383 4.209 RESID 117 (T): CB 68.087 68.087 67.396 0.691 RESID 117 (T): H 8.648 8.648 8.254 0.394 RESID 119 (K): C 175.105 175.105 175.002 0.103 RESID 119 (K): CA 55.405 55.405 56.952 -1.546 RESID 120 (D): N 115.506 115.506 120.144 -4.638 RESID 120 (D): HA 4.710 4.710 3.722 0.988 RESID 120 (D): C 173.734 173.734 175.621 -1.887 RESID 120 (D): CA 51.734 51.734 55.269 -3.535 RESID 120 (D): H 7.839 7.839 7.699 0.140 RESID 121 (K): N 129.440 129.440 118.942 10.498 RESID 121 (K): HA 5.117 5.117 3.806 1.311 RESID 121 (K): CA 61.704 61.704 55.229 6.475 RESID 121 (K): H 8.999 8.999 6.952 2.047 RESID 122 (P): C 173.529 173.529 175.632 -2.103 RESID 122 (P): CA 66.331 66.331 63.508 2.823 RESID 122 (P): CB 26.701 26.701 30.857 -4.156 RESID 123 (W): N 123.828 123.828 119.208 4.620 RESID 123 (W): HA 4.775 4.775 4.285 0.490 RESID 123 (W): CA 54.518 54.518 57.034 -2.516 RESID 123 (W): CB 31.636 31.636 29.651 1.985 RESID 123 (W): H 8.458 8.458 7.588 0.870 RESID 124 (F): C 174.675 174.675 174.895 -0.220 RESID 124 (F): CA 60.860 60.860 57.286 3.574 RESID 124 (F): CB 40.688 40.688 40.241 0.447 RESID 125 (H): N 117.297 117.297 118.478 -1.181 RESID 125 (H): HA 4.851 4.851 5.067 -0.216 RESID 125 (H): C 174.989 174.989 173.301 1.688 RESID 125 (H): CA 54.578 54.578 55.302 -0.724 RESID 125 (H): CB 31.082 31.082 30.860 0.222 RESID 125 (H): H 8.598 8.598 8.484 0.114 RESID 126 (I): N 120.850 120.850 121.862 -1.012 RESID 126 (I): HA 4.838 4.838 4.448 0.390 RESID 126 (I): C 174.838 174.838 174.298 0.540 RESID 126 (I): CA 60.996 60.996 60.592 0.404 RESID 126 (I): CB 40.081 40.081 38.665 1.416 RESID 126 (I): H 9.339 9.339 8.012 1.327 RESID 127 (N): N 124.975 124.975 121.388 3.587 RESID 127 (N): HA 4.818 4.818 5.023 -0.205 RESID 127 (N): C 173.256 173.256 174.322 -1.066 RESID 127 (N): CA 52.804 52.804 52.411 0.393 RESID 127 (N): CB 39.159 39.159 41.983 -2.824 RESID 127 (N): H 8.564 8.564 8.196 0.368 RESID 128 (A): N 125.752 125.752 125.690 0.062 RESID 128 (A): HA 4.855 4.855 4.526 0.329 RESID 128 (A): C 177.248 177.248 176.320 0.928 RESID 128 (A): CA 51.014 51.014 51.487 -0.473 RESID 128 (A): CB 21.108 21.108 20.137 0.972 RESID 128 (A): H 8.348 8.348 8.488 -0.140 RESID 129 (Q): N 121.367 121.367 117.424 3.943 RESID 129 (Q): HA 4.585 4.585 4.637 -0.052 RESID 129 (Q): CA 53.596 53.596 52.922 0.674 RESID 129 (Q): CB 29.324 29.324 30.831 -1.506 RESID 129 (Q): H 8.632 8.632 8.288 0.344 RESID 130 (P): C 176.450 176.450 175.560 0.890 RESID 130 (P): CA 63.676 63.676 63.800 -0.124 RESID 130 (P): CB 31.280 31.280 31.406 -0.126 RESID 131 (D): N 118.874 118.874 123.223 -4.349 RESID 131 (D): HA 4.506 4.506 4.702 -0.196 RESID 131 (D): C 175.795 175.795 175.551 0.244 RESID 131 (D): CA 53.556 53.556 54.422 -0.866 RESID 131 (D): CB 40.984 40.984 42.746 -1.762 RESID 131 (D): H 8.176 8.176 8.143 0.033 RESID 132 (A): N 122.171 122.171 121.496 0.675 RESID 132 (A): HA 4.104 4.104 4.207 -0.103 RESID 132 (A): C 178.243 178.243 176.928 1.315 RESID 132 (A): CA 53.363 53.363 53.076 0.287 RESID 132 (A): CB 18.569 18.569 17.230 1.339 RESID 132 (A): H 8.150 8.150 8.037 0.113 RESID 133 (G): N 106.780 106.780 104.365 2.415 RESID 133 (G): C 174.330 174.330 172.921 1.409 RESID 133 (G): CA 45.644 45.644 45.135 0.509 RESID 133 (G): H 8.243 8.243 8.261 -0.018 RESID 134 (H): N 117.527 117.527 118.684 -1.157 RESID 134 (H): HA 4.694 4.694 4.888 -0.194 RESID 134 (H): C 174.270 174.270 173.648 0.622 RESID 134 (H): CA 55.526 55.526 55.022 0.504 RESID 134 (H): CB 28.324 28.324 30.213 -1.889 RESID 134 (H): H 8.054 8.054 8.034 0.020 RESID 135 (S): N 116.029 116.029 118.150 -2.121 RESID 135 (S): HA 4.695 4.695 4.577 0.118 RESID 135 (S): C 173.834 173.834 172.597 1.237 RESID 135 (S): CA 58.958 58.958 56.383 2.575 RESID 135 (S): CB 63.600 63.600 66.593 -2.993 RESID 135 (S): H 8.523 8.523 7.882 0.641 RESID 136 (V): N 122.838 122.838 119.352 3.486 RESID 136 (V): HA 4.403 4.403 4.340 0.063 RESID 136 (V): C 175.835 175.835 174.421 1.414 RESID 136 (V): CA 62.700 62.700 61.872 0.828 RESID 136 (V): H 8.487 8.487 8.319 0.168 RESID 137 (T): N 119.927 119.927 118.587 1.340 RESID 137 (T): HA 4.250 4.250 5.119 -0.869 RESID 137 (T): C 172.599 172.599 174.333 -1.734 RESID 137 (T): CA 62.759 62.759 60.296 2.463 RESID 137 (T): CB 68.346 68.346 70.591 -2.245 RESID 137 (T): H 8.644 8.644 7.668 0.976 RESID 138 (S): N 114.617 114.617 122.938 -8.321 RESID 138 (S): HA 5.876 5.876 5.301 0.575 RESID 138 (S): C 172.271 172.271 173.074 -0.803 RESID 138 (S): CA 56.547 56.547 57.329 -0.782 RESID 138 (S): CB 67.405 67.405 67.016 0.389 RESID 138 (S): H 9.298 9.298 8.659 0.639 RESID 139 (Y): N 127.677 127.677 124.949 2.728 RESID 139 (Y): HA 5.625 5.625 4.794 0.831 RESID 139 (Y): C 176.627 176.627 173.872 2.755 RESID 139 (Y): CA 56.492 56.492 56.566 -0.074 RESID 139 (Y): CB 40.290 40.290 42.713 -2.423 RESID 139 (Y): H 9.650 9.650 8.318 1.332 RESID 140 (S): N 116.201 116.201 122.440 -6.239 RESID 140 (S): HA 4.508 4.508 5.191 -0.683 RESID 140 (S): C 179.521 179.521 173.367 6.154 RESID 140 (S): CA 57.788 57.788 56.617 1.171 RESID 140 (S): CB 65.851 65.851 63.611 2.240 RESID 140 (S): H 8.291 8.291 7.963 0.328 RESID 141 (Y): N 128.182 128.182 123.782 4.400 RESID 141 (Y): HA 3.912 3.912 4.785 -0.873 RESID 141 (Y): C 176.426 176.426 175.458 0.968 RESID 141 (Y): CA 55.361 55.361 55.961 -0.599 RESID 141 (Y): CB 42.188 42.188 39.244 2.944 RESID 141 (Y): H 9.767 9.767 8.196 1.571 RESID 142 (S): N 119.214 119.214 112.877 6.337 RESID 142 (S): HA 3.768 3.768 4.338 -0.570 RESID 142 (S): C 177.070 177.070 173.004 4.066 RESID 142 (S): CA 63.344 63.344 59.049 4.295 RESID 142 (S): CB 64.262 64.262 63.664 0.598 RESID 142 (S): H 8.321 8.321 8.817 -0.496 RESID 143 (L): N 120.299 120.299 122.788 -2.489 RESID 143 (L): HA 4.669 4.669 4.669 -0.000 RESID 143 (L): C 178.159 178.159 175.500 2.659 RESID 143 (L): CA 55.502 55.502 53.352 2.150 RESID 143 (L): CB 42.191 42.191 43.622 -1.431 RESID 143 (L): H 8.511 8.511 8.390 0.121 RESID 144 (F): N 112.517 112.517 117.381 -4.864 RESID 144 (F): HA 4.125 4.125 4.808 -0.683 RESID 144 (F): C 176.452 176.452 173.722 2.730 RESID 144 (F): CA 57.910 57.910 56.024 1.886 RESID 144 (F): CB 45.427 45.427 41.806 3.621 RESID 144 (F): H 8.313 8.313 7.799 0.514 RESID 145 (I): N 105.765 105.765 113.857 -8.092 RESID 145 (I): HA 3.546 3.546 5.002 -1.456 RESID 145 (I): C 183.316 183.316 173.615 9.701 RESID 145 (I): CA 63.144 63.144 59.008 4.136 RESID 145 (I): CB 37.249 37.249 41.281 -4.032 RESID 145 (I): H 7.602 7.602 9.216 -1.614 RESID 146 (V): N 119.305 119.305 118.417 0.888 RESID 146 (V): HA 5.904 5.904 5.507 0.397 RESID 146 (V): C 176.556 176.556 174.950 1.606 RESID 146 (V): CA 57.787 57.787 59.683 -1.896 RESID 146 (V): CB 34.782 34.782 35.921 -1.139 RESID 146 (V): H 9.580 9.580 8.378 1.202 RESID 147 (S): N 120.007 120.007 115.031 4.976 RESID 147 (S): HA 5.158 5.158 4.978 0.180 RESID 147 (S): C 177.083 177.083 172.521 4.562 RESID 147 (S): CA 58.183 58.183 55.880 2.303 RESID 147 (S): CB 66.286 66.286 65.262 1.024 RESID 147 (S): H 7.968 7.968 8.388 -0.420 RESID 148 (Q): N 116.765 116.765 122.740 -5.975 RESID 148 (Q): HA 5.398 5.398 4.561 0.837 RESID 148 (Q): C 174.159 174.159 174.233 -0.074 RESID 148 (Q): CA 55.549 55.549 54.301 1.248 RESID 148 (Q): CB 30.976 30.976 32.473 -1.497 RESID 148 (Q): H 8.535 8.535 7.849 0.686 RESID 149 (G): N 115.599 115.599 114.331 1.268 RESID 149 (G): C 174.134 174.134 174.094 0.040 RESID 149 (G): CA 45.768 45.768 44.052 1.716 RESID 149 (G): H 8.608 8.608 8.961 -0.353 RESID 150 (E): N 124.732 124.732 125.935 -1.203 RESID 150 (E): HA 4.721 4.721 4.171 0.550 RESID 150 (E): C 179.384 179.384 176.980 2.404 RESID 150 (E): CA 59.995 59.995 57.663 2.332 RESID 150 (E): CB 29.760 29.760 29.915 -0.155 RESID 150 (E): H 9.024 9.024 8.254 0.770 RESID 151 (E): N 115.633 115.633 120.822 -5.189 RESID 151 (E): HA 4.043 4.043 4.103 -0.060 RESID 151 (E): C 177.697 177.697 178.234 -0.537 RESID 151 (E): CA 58.404 58.404 58.695 -0.291 RESID 151 (E): CB 29.827 29.827 29.625 0.202 RESID 151 (E): H 8.902 8.902 8.199 0.703 RESID 152 (T): N 106.824 106.824 109.801 -2.977 RESID 152 (T): HA 4.184 4.184 4.431 -0.247 RESID 152 (T): C 176.317 176.317 173.801 2.516 RESID 152 (T): CA 62.133 62.133 61.880 0.253 RESID 152 (T): CB 68.241 68.241 69.138 -0.897 RESID 152 (T): H 7.669 7.669 7.783 -0.114 RESID 153 (G): N 110.862 110.862 109.618 1.244 RESID 153 (G): C 174.396 174.396 173.366 1.030 RESID 153 (G): CA 47.597 47.597 44.854 2.743 RESID 153 (G): H 7.539 7.539 7.697 -0.158 RESID 154 (A): N 130.486 130.486 122.754 7.732 RESID 154 (A): HA 4.467 4.467 4.567 -0.100 RESID 154 (A): C 176.228 176.228 175.831 0.397 RESID 154 (A): CA 52.091 52.091 51.007 1.084 RESID 154 (A): CB 18.354 18.354 20.957 -2.603 RESID 154 (A): H 8.915 8.915 7.746 1.169 RESID 155 (M): N 116.154 116.154 111.497 4.657 RESID 155 (M): HA 5.019 5.019 5.055 -0.036 RESID 155 (M): C 174.578 174.578 174.261 0.317 RESID 155 (M): CA 53.488 53.488 55.341 -1.853 RESID 155 (M): CB 35.188 35.188 36.708 -1.520 RESID 155 (M): H 7.793 7.793 8.523 -0.730 RESID 156 (M): N 119.574 119.574 118.424 1.150 RESID 156 (M): HA 4.528 4.528 4.839 -0.311 RESID 156 (M): C 173.509 173.509 173.374 0.135 RESID 156 (M): CA 54.727 54.727 55.820 -1.093 RESID 156 (M): CB 36.039 36.039 37.442 -1.403 RESID 156 (M): H 8.991 8.991 8.150 0.841 RESID 157 (A): N 127.350 127.350 128.343 -0.993 RESID 157 (A): HA 5.711 5.711 4.808 0.903 RESID 157 (A): C 175.971 175.971 175.220 0.751 RESID 157 (A): CA 49.602 49.602 51.220 -1.618 RESID 157 (A): CB 22.267 22.267 19.291 2.976 RESID 157 (A): H 8.609 8.609 8.571 0.038 RESID 158 (A): N 121.831 121.831 126.413 -4.582 RESID 158 (A): HA 5.568 5.568 4.614 0.954 RESID 158 (A): C 174.008 174.008 175.756 -1.748 RESID 158 (A): CA 50.330 50.330 50.545 -0.215 RESID 158 (A): CB 25.748 25.748 22.050 3.698 RESID 158 (A): H 9.146 9.146 9.094 0.052 RESID 159 (G): N 116.463 116.463 108.210 8.253 RESID 159 (G): CA 43.460 43.460 44.002 -0.542 RESID 159 (G): H 7.337 7.337 8.342 -1.005 RESID 160 (P): HA 4.418 4.418 5.375 -0.957 RESID 160 (P): C 173.574 173.574 175.794 -2.220 RESID 160 (P): CA 63.134 63.134 61.509 1.625 RESID 160 (P): CB 35.776 35.776 33.979 1.797 RESID 161 (L): N 113.660 113.660 118.737 -5.077 RESID 161 (L): HA 4.724 4.724 4.795 -0.071 RESID 161 (L): CA 52.278 52.278 53.781 -1.503 RESID 161 (L): CB 40.273 40.273 45.000 -4.727 RESID 161 (L): H 6.743 6.743 8.888 -2.145 RESID 162 (I): N 119.348 119.348 121.432 -2.084 RESID 162 (I): HA 4.512 4.512 4.190 0.322 RESID 162 (I): C 176.631 176.631 174.472 2.159 RESID 162 (I): CA 61.178 61.178 60.390 0.788 RESID 162 (I): CB 42.176 42.176 39.710 2.466 RESID 162 (I): H 7.631 7.631 8.552 -0.921 RESID 163 (I): N 131.372 131.372 125.827 5.545 RESID 163 (I): HA 4.968 4.968 4.434 0.534 RESID 163 (I): C 175.136 175.136 174.783 0.353 RESID 163 (I): CA 60.075 60.075 59.753 0.322 RESID 163 (I): CB 39.666 39.666 39.921 -0.255 RESID 163 (I): H 9.319 9.319 8.692 0.627 RESID 164 (T): N 124.446 124.446 122.057 2.389 RESID 164 (T): HA 5.149 5.149 4.409 0.740 RESID 164 (T): CA 61.885 61.885 60.677 1.208 RESID 164 (T): CB 70.159 70.159 69.480 0.679 RESID 164 (T): H 9.732 9.732 8.267 1.465 RESID 165 (V): N 121.295 121.295 128.810 -7.515 RESID 165 (V): HA 4.830 4.830 4.833 -0.003 RESID 165 (V): C 174.200 174.200 173.925 0.275 RESID 165 (V): CA 61.008 61.008 59.854 1.154 RESID 165 (V): CB 33.635 33.635 32.225 1.410 RESID 165 (V): H 8.629 8.629 8.191 0.438 RESID 166 (T): N 121.980 121.980 125.169 -3.189 RESID 166 (T): HA 5.381 5.381 4.735 0.646 RESID 166 (T): CA 57.194 57.194 59.577 -2.383 RESID 166 (T): CB 66.403 66.403 69.516 -3.113 RESID 166 (T): H 9.533 9.533 8.906 0.627 RESID 167 (P): HA 4.276 4.276 4.447 -0.171 RESID 167 (P): C 176.397 176.397 176.043 0.354 RESID 167 (P): CA 57.079 57.079 62.583 -5.504 RESID 167 (P): CB 33.883 33.883 33.207 0.676 RESID 168 (N): N 118.434 118.434 115.681 2.753 RESID 168 (N): HA 4.524 4.524 4.664 -0.140 RESID 168 (N): C 175.354 175.354 175.616 -0.262 RESID 168 (N): CA 55.236 55.236 53.123 2.114 RESID 168 (N): CB 38.576 38.576 39.198 -0.622 RESID 168 (N): H 7.939 7.939 8.319 -0.380 RESID 169 (T): N 111.639 111.639 113.199 -1.560 RESID 169 (T): HA 4.347 4.347 4.309 0.038 RESID 169 (T): C 173.008 173.008 175.029 -2.021 RESID 169 (T): CA 60.692 60.692 62.782 -2.090 RESID 169 (T): CB 70.435 70.435 69.849 0.586 RESID 169 (T): H 7.781 7.781 7.521 0.260 RESID 170 (A): N 124.543 124.543 128.071 -3.528 RESID 170 (A): HA 4.294 4.294 4.201 0.093 RESID 170 (A): C 178.037 178.037 177.399 0.638 RESID 170 (A): CA 52.970 52.970 53.991 -1.021 RESID 170 (A): CB 19.011 19.011 19.937 -0.926 RESID 170 (A): H 8.194 8.194 8.627 -0.433 RESID 171 (I): N 120.451 120.451 115.158 5.293 RESID 171 (I): HA 4.712 4.712 4.367 0.345 RESID 171 (I): C 174.085 174.085 174.887 -0.802 RESID 171 (I): CA 63.949 63.949 60.405 3.544 RESID 171 (I): CB 45.525 45.525 41.953 3.572 RESID 171 (I): H 8.266 8.266 8.086 0.180 RESID 172 (S): N 117.420 117.420 118.115 -0.695 RESID 172 (S): HA 5.480 5.480 4.552 0.928 RESID 172 (S): C 176.221 176.221 173.079 3.142 RESID 172 (S): CA 58.100 58.100 57.554 0.546 RESID 172 (S): CB 65.095 65.095 62.740 2.355 RESID 172 (S): H 8.027 8.027 8.551 -0.524 RESID 173 (D): N 121.622 121.622 123.021 -1.399 RESID 173 (D): HA 4.787 4.787 4.793 -0.006 RESID 173 (D): C 178.117 178.117 177.200 0.917 RESID 173 (D): CA 52.061 52.061 53.528 -1.467 RESID 173 (D): CB 41.583 41.583 42.135 -0.552 RESID 173 (D): H 8.842 8.842 7.872 0.970 RESID 174 (I): N 116.648 116.648 116.670 -0.022 RESID 174 (I): HA 4.340 4.340 3.870 0.470 RESID 174 (I): C 177.125 177.125 175.181 1.944 RESID 174 (I): CA 63.363 63.363 63.010 0.353 RESID 174 (I): CB 39.312 39.312 37.331 1.981 RESID 174 (I): H 8.319 8.319 7.861 0.458 RESID 175 (F): N 119.189 119.189 118.459 0.730 RESID 175 (F): C 179.928 179.928 174.125 5.803 RESID 175 (F): CA 55.478 55.478 56.435 -0.957 RESID 175 (F): CB 42.168 42.168 41.139 1.029 RESID 175 (F): H 8.502 8.502 7.521 0.981 RESID 176 (N): N 121.281 121.281 119.620 1.661 RESID 176 (N): C 178.224 178.224 175.453 2.771 RESID 176 (N): CA 55.110 55.110 52.588 2.522 RESID 176 (N): H 7.144 7.144 8.680 -1.536 RESID 177 (T): N 121.163 121.163 114.970 6.193 RESID 177 (T): HA 5.213 5.213 4.290 0.923 RESID 177 (T): CA 66.827 66.827 63.248 3.579 RESID 177 (T): CB 73.361 73.361 69.320 4.040 RESID 177 (T): H 8.365 8.365 8.844 -0.479 RESID 178 (K): N 123.684 123.684 115.759 7.925 RESID 178 (K): HA 5.585 5.585 4.173 1.412 RESID 178 (K): C 177.062 177.062 174.714 2.348 RESID 178 (K): CA 62.518 62.518 56.975 5.543 RESID 178 (K): CB 32.334 32.334 30.363 1.971 RESID 178 (K): H 8.835 8.835 7.860 0.975 RESID 179 (D): N 123.297 123.297 118.604 4.693 RESID 179 (D): HA 4.717 4.717 4.652 0.065 RESID 179 (D): C 177.961 177.961 176.459 1.502 RESID 179 (D): CA 55.496 55.496 55.331 0.165 RESID 179 (D): CB 42.182 42.182 41.543 0.639 RESID 179 (D): H 8.516 8.516 8.320 0.196 RESID 180 (W): N 106.653 106.653 119.973 -13.320 RESID 180 (W): HA 4.410 4.410 4.712 -0.302 RESID 180 (W): CA 58.139 58.139 56.727 1.412 RESID 180 (W): CB 42.171 42.171 30.147 12.024 RESID 180 (W): H 8.328 8.328 7.689 0.639 RESID 181 (R): N 110.386 110.386 120.077 -9.691 RESID 181 (R): HA 4.540 4.540 4.306 0.234 RESID 181 (R): CA 62.958 62.958 55.465 7.493 RESID 181 (R): H 8.524 8.524 7.176 1.348 RESID 182 (L): N 118.093 118.093 121.157 -3.064 RESID 182 (L): C 173.981 173.981 175.444 -1.463 RESID 182 (L): CA 59.285 59.285 53.887 5.398 RESID 182 (L): CB 45.424 45.424 45.718 -0.294 RESID 182 (L): H 7.671 7.671 8.266 -0.595 RESID 183 (T): N 106.754 106.754 114.992 -8.238 RESID 183 (T): HA 4.241 4.241 4.544 -0.303 RESID 183 (T): C 172.066 172.066 172.151 -0.085 RESID 183 (T): CA 58.065 58.065 62.314 -4.249 RESID 183 (T): CB 70.063 70.063 71.631 -1.568 RESID 183 (T): H 8.113 8.113 8.304 -0.191 RESID 184 (L): N 123.057 123.057 125.510 -2.453 RESID 184 (L): HA 5.413 5.413 4.813 0.600 RESID 184 (L): C 174.350 174.350 173.866 0.484 RESID 184 (L): CA 53.992 53.992 53.958 0.034 RESID 184 (L): CB 39.265 39.265 45.667 -6.402 RESID 184 (L): H 9.398 9.398 9.043 0.355 RESID 185 (Q): N 117.632 117.632 122.914 -5.282 RESID 185 (Q): HA 4.717 4.717 5.225 -0.508 RESID 185 (Q): CA 55.483 55.483 54.317 1.166 RESID 185 (Q): CB 30.669 30.669 33.844 -3.175 RESID 185 (Q): H 8.167 8.167 8.720 -0.553 RESID 186 (K): HA 5.090 5.090 4.548 0.542 RESID 186 (K): C 175.550 175.550 174.068 1.482 RESID 186 (K): CA 63.594 63.594 56.105 7.489 RESID 186 (K): CB 34.457 34.457 34.775 -0.318 RESID 186 (K): H 8.417 8.417 8.317 0.100 RESID 187 (E): N 118.780 118.780 119.623 -0.843 RESID 187 (E): HA 4.460 4.460 4.652 -0.192 RESID 187 (E): CA 58.148 58.148 55.751 2.397 RESID 187 (E): CB 34.281 34.281 33.176 1.105 RESID 187 (E): H 7.519 7.519 8.362 -0.843 RESID 188 (E): N 111.844 111.844 127.867 -16.023 RESID 188 (E): H 7.408 7.408 9.081 -1.673 RESID 189 (I): N 118.535 118.535 123.966 -5.431 RESID 189 (I): HA 4.534 4.534 4.778 -0.244 RESID 189 (I): C 176.173 176.173 174.301 1.872 RESID 189 (I): CA 57.599 57.599 59.515 -1.916 RESID 189 (I): CB 45.492 45.492 37.912 7.580 RESID 189 (I): H 7.324 7.324 8.858 -1.534 RESID 190 (T): N 104.686 104.686 122.562 -17.876 RESID 190 (T): HA 4.034 4.034 4.785 -0.751 RESID 190 (T): C 173.997 173.997 173.180 0.817 RESID 190 (T): CA 62.277 62.277 61.732 0.545 RESID 190 (T): CB 72.017 72.017 71.308 0.709 RESID 190 (T): H 6.776 6.776 9.068 -2.292 RESID 191 (I): N 128.396 128.396 128.397 -0.001 RESID 191 (I): HA 5.032 5.032 4.209 0.823 RESID 191 (I): C 174.411 174.411 174.831 -0.420 RESID 191 (I): CA 59.216 59.216 59.277 -0.061 RESID 191 (I): CB 40.566 40.566 37.998 2.568 RESID 191 (I): H 9.473 9.473 8.983 0.490 RESID 192 (G): N 115.274 115.274 115.149 0.125 RESID 192 (G): C 172.887 172.887 172.784 0.103 RESID 192 (G): CA 44.080 44.080 44.494 -0.414 RESID 192 (G): H 9.523 9.523 8.472 1.051 RESID 193 (V): N 122.189 122.189 117.169 5.020 RESID 193 (V): HA 5.010 5.010 4.616 0.394 RESID 193 (V): C 174.625 174.625 173.619 1.006 RESID 193 (V): CA 61.249 61.249 60.860 0.389 RESID 193 (V): CB 34.874 34.874 31.128 3.745 RESID 193 (V): H 8.716 8.716 7.745 0.971 RESID 194 (K): N 124.417 124.417 123.311 1.106 RESID 194 (K): HA 5.139 5.139 4.570 0.569 RESID 194 (K): C 174.921 174.921 174.863 0.058 RESID 194 (K): CA 53.674 53.674 55.340 -1.665 RESID 194 (K): CB 37.630 37.630 33.347 4.283 RESID 194 (K): H 8.227 8.227 7.751 0.476 RESID 195 (G): N 106.816 106.816 108.542 -1.726 RESID 195 (G): C 172.517 172.517 173.775 -1.258 RESID 195 (G): CA 46.547 46.547 44.270 2.277 RESID 195 (G): H 8.113 8.113 8.199 -0.086 RESID 196 (F): N 113.526 113.526 117.503 -3.977 RESID 196 (F): HA 4.777 4.777 4.279 0.498 RESID 196 (F): C 175.137 175.137 174.693 0.444 RESID 196 (F): CA 57.137 57.137 57.820 -0.683 RESID 196 (F): CB 41.190 41.190 38.373 2.817 RESID 196 (F): H 7.657 7.657 8.022 -0.365 RESID 197 (Q): N 122.439 122.439 122.523 -0.084 RESID 197 (Q): HA 4.164 4.164 4.313 -0.149 RESID 197 (Q): C 178.144 178.144 174.550 3.594 RESID 197 (Q): CA 58.311 58.311 56.571 1.740 RESID 197 (Q): CB 29.233 29.233 30.829 -1.596 RESID 197 (Q): H 8.346 8.346 8.887 -0.541 RESID 198 (V): N 118.821 118.821 115.872 2.949 RESID 198 (V): HA 3.867 3.867 4.316 -0.449 RESID 198 (V): C 175.200 175.200 175.238 -0.038 RESID 198 (V): CA 57.801 57.801 60.405 -2.604 RESID 198 (V): H 8.009 8.009 7.588 0.420 RESID 199 (V): N 109.916 109.916 123.151 -13.235 RESID 199 (V): HA 5.777 5.777 4.466 1.311 RESID 199 (V): C 175.785 175.785 176.122 -0.337 RESID 199 (V): CA 58.674 58.674 63.231 -4.558 RESID 199 (V): CB 36.651 36.651 30.066 6.585 RESID 199 (V): H 8.739 8.739 8.322 0.417 RESID 200 (T): N 116.695 116.695 120.125 -3.430 RESID 200 (T): HA 5.221 5.221 4.610 0.611 RESID 200 (T): CA 58.077 58.077 58.440 -0.363 RESID 200 (T): CB 72.487 72.487 70.081 2.406 RESID 200 (T): H 8.426 8.426 8.255 0.171 RESID 201 (P): HA 4.159 4.159 4.644 -0.485 RESID 201 (P): C 177.755 177.755 177.485 0.270 RESID 201 (P): CA 63.880 63.880 63.374 0.506 RESID 201 (P): CB 32.499 32.499 31.258 1.241 RESID 202 (L): N 123.134 123.134 122.613 0.521 RESID 202 (L): HA 4.720 4.720 4.619 0.101 RESID 202 (L): C 177.622 177.622 176.496 1.126 RESID 202 (L): CA 55.446 55.446 53.185 2.261 RESID 202 (L): CB 41.032 41.032 39.119 1.913 RESID 202 (L): H 8.149 8.149 7.844 0.305 N HA C CA CB H RESID 3 (I): -0.225 0.338 0.188 -2.869 -0.102 -0.202 RESID 4 (E): 6.159 0.309 -0.944 -1.573 3.364 0.418 RESID 5 (I): 1.502 -0.142 3.536 0.352 -0.133 0.305 RESID 6 (Y): -10.416 -0.833 ----- 3.599 ----- -1.025 RESID 7 (P): ----- -0.273 -1.492 -7.611 4.242 ----- RESID 8 (D): -3.760 0.157 1.356 -1.053 -1.187 -0.392 RESID 9 (D): 4.148 -0.265 1.961 1.903 -1.062 0.088 RESID 10 (G): 1.372 ----- 0.743 0.351 ----- 0.225 RESID 11 (N): 2.169 -0.431 0.934 0.291 -2.876 0.673 RESID 12 (T): 7.663 1.063 -3.160 -4.933 2.597 0.723 RESID 13 (L): -12.126 0.372 ----- 2.809 ----- -0.452 RESID 14 (P): ----- -0.371 -1.968 -4.524 3.936 ----- RESID 15 (Y): -2.832 0.161 -2.685 -1.456 0.892 0.169 RESID 16 (Q): 9.251 1.439 0.036 3.830 0.001 -0.503 RESID 17 (V): 0.387 -0.526 -1.032 1.404 -0.414 0.143 RESID 18 (F): -1.894 0.250 2.559 -2.111 2.238 0.330 RESID 19 (L): 1.337 -0.214 1.457 3.037 1.339 0.227 RESID 20 (N): 10.056 -0.029 -0.934 0.803 -0.716 0.274 RESID 21 (L): 5.733 0.637 1.157 0.261 -1.818 1.361 RESID 22 (E): 6.310 0.138 0.881 1.550 0.275 -0.369 RESID 23 (N): -1.658 0.017 1.029 -1.207 -2.075 0.189 RESID 24 (E): 3.933 -0.606 1.405 1.285 -2.962 -0.175 RESID 25 (H): 3.186 -0.460 1.603 2.906 -2.652 0.792 RESID 26 (Y): -3.751 0.320 -1.481 0.529 0.780 -0.729 RESID 27 (Y): 1.087 -0.155 1.255 2.843 0.609 -0.038 RESID 28 (A): 3.879 -0.463 2.913 3.646 -2.737 0.637 RESID 29 (Q): 0.348 -0.304 0.230 1.403 -0.816 0.104 RESID 30 (A): 2.406 -0.283 1.072 1.509 1.715 -0.204 RESID 31 (I): -1.884 -0.454 0.793 -1.492 -2.457 0.619 RESID 32 (Q): 1.608 -0.185 1.377 0.718 -0.574 -0.109 RESID 33 (L): 9.443 -0.724 0.282 4.667 1.518 0.097 RESID 34 (A): -6.787 -1.082 1.068 -1.369 -1.084 -0.082 RESID 35 (Q): -0.110 -0.326 0.678 -0.090 0.114 -0.242 RESID 36 (L): 2.424 -0.341 -0.692 0.774 -0.023 -0.078 RESID 37 (F): -8.158 0.424 -1.579 -3.189 -0.085 -2.403 RESID 38 (A): -0.023 -0.544 0.059 1.508 1.797 -0.987 RESID 39 (H): -6.524 0.056 -0.144 -3.501 -4.242 0.969 RESID 40 (E): 5.195 0.148 -1.899 -2.009 -4.181 -0.113 RESID 41 (V): -5.107 0.242 -0.610 -1.376 2.262 -0.068 RESID 42 (D): -0.389 -0.522 -0.169 2.030 -2.500 0.624 RESID 43 (D): 2.027 0.608 0.926 -2.964 1.376 -0.233 RESID 44 (N): -1.585 0.404 -0.287 -2.024 0.093 0.208 RESID 45 (G): 3.351 ----- 0.827 0.610 ----- -0.030 RESID 46 (Q): 3.310 -0.604 0.602 0.036 -1.220 0.112 RESID 47 (L): -7.097 0.350 -1.713 0.489 0.343 -0.129 RESID 48 (D): -0.083 -0.047 -0.106 -0.563 0.467 0.755 RESID 49 (L): -0.228 -0.214 1.056 0.859 0.621 0.109 RESID 50 (A): -0.329 -0.055 2.909 0.614 -1.181 0.208 RESID 51 (K): 2.712 -0.556 1.413 2.367 -0.238 -0.122 RESID 52 (A): -0.420 0.106 -0.378 1.747 -1.221 0.133 RESID 53 (L): 2.885 0.260 1.259 1.073 -0.283 1.077 RESID 54 (K): 0.919 -0.125 0.947 1.229 -0.183 -0.465 RESID 55 (K): -0.220 0.111 0.611 -0.889 -0.549 0.330 RESID 56 (A): -0.469 -0.127 0.078 0.585 0.119 0.406 RESID 57 (Q): -2.150 -0.208 0.128 0.603 0.585 0.657 RESID 58 (A): -1.302 -0.116 0.369 0.799 -0.386 -0.022 RESID 59 (Q): 0.026 0.422 ----- -2.889 -0.203 0.234 RESID 60 (P): ----- 0.250 0.317 -0.975 -0.069 ----- RESID 61 (D): -1.419 0.004 -0.506 -1.469 -2.033 0.119 RESID 62 (L): -0.481 0.708 0.752 -0.515 0.338 -0.227 RESID 63 (A): 5.524 -0.164 0.914 0.854 -0.041 0.798 RESID 64 (I): 7.021 0.555 1.472 -1.234 1.043 0.595 RESID 65 (I): -2.243 0.272 -0.800 -0.985 1.522 0.678 RESID 66 (A): -1.692 -0.044 -0.509 1.125 1.062 -0.562 RESID 67 (T): 8.094 -0.389 3.796 -0.591 -5.690 -0.256 RESID 68 (N): 5.627 -0.957 2.860 3.263 2.485 -0.505 RESID 69 (N): -0.025 0.134 -1.344 1.322 -3.274 -0.706 RESID 70 (M): 5.571 -0.130 1.331 0.252 -0.252 -0.070 RESID 71 (T): 3.582 0.419 0.077 0.932 1.796 -0.760 RESID 72 (L): 0.877 -0.130 -0.385 0.391 -0.316 0.554 RESID 73 (K): 1.591 0.794 -1.463 1.030 6.323 0.159 RESID 74 (K): 2.955 -0.363 -0.840 1.091 0.484 -0.436 RESID 75 (S): 2.391 0.242 1.107 -0.692 -1.385 -0.106 RESID 76 (F): -4.034 0.231 3.044 0.329 2.550 -1.113 RESID 77 (S): -2.557 0.437 0.364 2.364 -0.379 0.910 RESID 78 (T): -3.908 -0.011 -1.037 -1.595 2.465 -0.493 RESID 79 (L): -0.008 0.724 -0.428 0.183 0.671 -0.156 RESID 80 (S): -3.315 -0.010 -1.194 -4.178 -0.639 -0.578 RESID 81 (A): -0.163 0.288 -3.264 0.005 2.854 1.254 RESID 82 (L): 4.939 0.868 -6.700 -5.976 1.879 1.471 RESID 83 (T): 10.425 -0.011 1.308 -9.495 ----- 0.128 RESID 84 (T): -2.374 -0.120 -0.737 -0.639 0.161 -0.066 RESID 85 (T): 1.389 -0.179 0.056 2.022 0.206 -0.101 RESID 86 (L): -3.257 0.070 0.346 1.184 ----- 0.025 RESID 87 (S): 0.087 0.379 0.680 -2.725 1.311 0.437 RESID 88 (E): -8.964 0.123 -1.954 -1.219 -1.261 0.598 RESID 89 (Q): 5.190 0.344 -1.645 -1.944 1.443 0.283 RESID 90 (L): -1.560 0.320 -0.756 -0.732 -0.103 -0.051 RESID 91 (K): 2.661 0.248 -3.296 -1.429 2.223 0.595 RESID 92 (I): 0.387 0.099 0.082 1.930 11.774 -0.332 RESID 93 (E): -10.898 0.479 0.569 -0.077 -4.395 -1.651 RESID 94 (G): 3.882 ----- -0.475 0.512 ----- 0.408 RESID 95 (V): -3.125 -0.023 2.014 2.315 2.031 0.266 RESID 96 (L): -2.843 0.242 -0.100 -0.664 -0.135 0.966 RESID 97 (G): 5.257 ----- -0.976 1.143 ----- 0.269 RESID 98 (I): -4.767 0.012 -0.424 -4.298 -1.724 0.213 RESID 99 (S): -6.430 -0.166 -0.488 0.056 -0.234 0.258 RESID 100 (Q): -2.125 0.079 0.422 -2.175 1.993 -0.230 RESID 101 (D): -8.821 -0.705 2.675 2.898 -0.616 0.019 RESID 102 (T): 8.807 0.170 1.704 -2.922 -3.384 -0.627 RESID 103 (Y): -0.115 -0.251 0.827 -2.712 -0.379 -0.483 RESID 104 (I): 7.428 0.178 -3.044 -2.385 3.619 1.806 RESID 105 (Q): 4.558 ----- 2.785 -1.393 1.334 -1.097 RESID 106 (N): 0.448 -0.395 1.815 2.832 3.508 -0.613 RESID 107 (I): -3.300 -0.532 0.303 0.376 -4.808 0.480 RESID 108 (L): 1.150 0.336 -3.265 -0.822 0.721 0.381 RESID 109 (S): 14.486 0.409 1.351 -3.281 1.541 0.274 RESID 110 (H): 1.044 -0.523 -3.312 ----- ----- 0.238 RESID 111 (A): 2.150 0.006 -3.151 1.301 -0.189 0.489 RESID 112 (F): 7.222 ----- 2.435 2.625 1.775 0.970 RESID 113 (C): 1.272 -0.124 4.128 -5.313 3.127 0.487 RESID 114 (D): -4.094 0.224 3.447 -1.291 ----- -0.640 RESID 115 (L): -7.303 0.282 ----- 2.198 -5.284 -0.121 RESID 116 (E): ----- 0.066 1.731 0.631 -5.136 ----- RESID 117 (T): 3.688 -0.442 ----- 4.209 0.691 0.394 RESID 119 (K): ----- ----- 0.103 -1.546 ----- ----- RESID 120 (D): -4.638 0.988 -1.887 -3.535 ----- 0.140 RESID 121 (K): 10.498 1.311 ----- 6.475 ----- 2.047 RESID 122 (P): ----- ----- -2.103 2.823 -4.156 ----- RESID 123 (W): 4.620 0.490 ----- -2.516 1.985 0.870 RESID 124 (F): ----- ----- -0.220 3.574 0.447 ----- RESID 125 (H): -1.181 -0.216 1.688 -0.724 0.222 0.114 RESID 126 (I): -1.012 0.390 0.540 0.404 1.416 1.327 RESID 127 (N): 3.587 -0.205 -1.066 0.393 -2.824 0.368 RESID 128 (A): 0.062 0.329 0.928 -0.473 0.972 -0.140 RESID 129 (Q): 3.943 -0.052 ----- 0.674 -1.506 0.344 RESID 130 (P): ----- ----- 0.890 -0.124 -0.126 ----- RESID 131 (D): -4.349 -0.196 0.244 -0.866 -1.762 0.033 RESID 132 (A): 0.675 -0.103 1.315 0.287 1.339 0.113 RESID 133 (G): 2.415 ----- 1.409 0.509 ----- -0.018 RESID 134 (H): -1.157 -0.194 0.622 0.504 -1.889 0.020 RESID 135 (S): -2.121 0.118 1.237 2.575 -2.993 0.641 RESID 136 (V): 3.486 0.063 1.414 0.828 ----- 0.168 RESID 137 (T): 1.340 -0.869 -1.734 2.463 -2.245 0.976 RESID 138 (S): -8.321 0.575 -0.803 -0.782 0.389 0.639 RESID 139 (Y): 2.728 0.831 2.755 -0.074 -2.423 1.332 RESID 140 (S): -6.239 -0.683 6.154 1.171 2.240 0.328 RESID 141 (Y): 4.400 -0.873 0.968 -0.599 2.944 1.571 RESID 142 (S): 6.337 -0.570 4.066 4.295 0.598 -0.496 RESID 143 (L): -2.489 -0.000 2.659 2.150 -1.431 0.121 RESID 144 (F): -4.864 -0.683 2.730 1.886 3.621 0.514 RESID 145 (I): -8.092 -1.456 9.701 4.136 -4.032 -1.614 RESID 146 (V): 0.888 0.397 1.606 -1.896 -1.139 1.202 RESID 147 (S): 4.976 0.180 4.562 2.303 1.024 -0.420 RESID 148 (Q): -5.975 0.837 -0.074 1.248 -1.497 0.686 RESID 149 (G): 1.268 ----- 0.040 1.716 ----- -0.353 RESID 150 (E): -1.203 0.550 2.404 2.332 -0.155 0.770 RESID 151 (E): -5.189 -0.060 -0.537 -0.291 0.202 0.703 RESID 152 (T): -2.977 -0.247 2.516 0.253 -0.897 -0.114 RESID 153 (G): 1.244 ----- 1.030 2.743 ----- -0.158 RESID 154 (A): 7.732 -0.100 0.397 1.084 -2.603 1.169 RESID 155 (M): 4.657 -0.036 0.317 -1.853 -1.520 -0.730 RESID 156 (M): 1.150 -0.311 0.135 -1.093 -1.403 0.841 RESID 157 (A): -0.993 0.903 0.751 -1.618 2.976 0.038 RESID 158 (A): -4.582 0.954 -1.748 -0.215 3.698 0.052 RESID 159 (G): 8.253 ----- ----- -0.542 ----- -1.005 RESID 160 (P): ----- -0.957 -2.220 1.625 1.797 ----- RESID 161 (L): -5.077 -0.071 ----- -1.503 -4.727 -2.145 RESID 162 (I): -2.084 0.322 2.159 0.788 2.466 -0.921 RESID 163 (I): 5.545 0.534 0.353 0.322 -0.255 0.627 RESID 164 (T): 2.389 0.740 ----- 1.208 0.679 1.465 RESID 165 (V): -7.515 -0.003 0.275 1.154 1.410 0.438 RESID 166 (T): -3.189 0.646 ----- -2.383 -3.113 0.627 RESID 167 (P): ----- -0.171 0.354 -5.504 0.676 ----- RESID 168 (N): 2.753 -0.140 -0.262 2.114 -0.622 -0.380 RESID 169 (T): -1.560 0.038 -2.021 -2.090 0.586 0.260 RESID 170 (A): -3.528 0.093 0.638 -1.021 -0.926 -0.433 RESID 171 (I): 5.293 0.345 -0.802 3.544 3.572 0.180 RESID 172 (S): -0.695 0.928 3.142 0.546 2.355 -0.524 RESID 173 (D): -1.399 -0.006 0.917 -1.467 -0.552 0.970 RESID 174 (I): -0.022 0.470 1.944 0.353 1.981 0.458 RESID 175 (F): 0.730 ----- 5.803 -0.957 1.029 0.981 RESID 176 (N): 1.661 ----- 2.771 2.522 ----- -1.536 RESID 177 (T): 6.193 0.923 ----- 3.579 4.040 -0.479 RESID 178 (K): 7.925 1.412 2.348 5.543 1.971 0.975 RESID 179 (D): 4.693 0.065 1.502 0.165 0.639 0.196 RESID 180 (W): -13.320 -0.302 ----- 1.412 12.024 0.639 RESID 181 (R): -9.691 0.234 ----- 7.493 ----- 1.348 RESID 182 (L): -3.064 ----- -1.463 5.398 -0.294 -0.595 RESID 183 (T): -8.238 -0.303 -0.085 -4.249 -1.568 -0.191 RESID 184 (L): -2.453 0.600 0.484 0.034 -6.402 0.355 RESID 185 (Q): -5.282 -0.508 ----- 1.166 -3.175 -0.553 RESID 186 (K): ----- 0.542 1.482 7.489 -0.318 0.100 RESID 187 (E): -0.843 -0.192 ----- 2.397 1.105 -0.843 RESID 188 (E): -16.023 ----- ----- ----- ----- -1.673 RESID 189 (I): -5.431 -0.244 1.872 -1.916 7.580 -1.534 RESID 190 (T): -17.876 -0.751 0.817 0.545 0.709 -2.292 RESID 191 (I): -0.001 0.823 -0.420 -0.061 2.568 0.490 RESID 192 (G): 0.125 ----- 0.103 -0.414 ----- 1.051 RESID 193 (V): 5.020 0.394 1.006 0.389 3.745 0.971 RESID 194 (K): 1.106 0.569 0.058 -1.665 4.283 0.476 RESID 195 (G): -1.726 ----- -1.258 2.277 ----- -0.086 RESID 196 (F): -3.977 0.498 0.444 -0.683 2.817 -0.365 RESID 197 (Q): -0.084 -0.149 3.594 1.740 -1.596 -0.541 RESID 198 (V): 2.949 -0.449 -0.038 -2.604 ----- 0.420 RESID 199 (V): -13.235 1.311 -0.337 -4.558 6.585 0.417 RESID 200 (T): -3.430 0.611 ----- -0.363 2.406 0.171 RESID 201 (P): ----- -0.485 0.270 0.506 1.241 ----- RESID 202 (L): 0.521 0.101 1.126 2.261 1.913 0.305 DATA CS_STAT_INFO N RMS: 5.094 ppm Count: 188 Average Difference: 0.062 +/- 5.107 ppm DATA CS_STAT_INFO HA RMS: 0.501 ppm Count: 200 Average Difference: -0.053 +/- 0.500 ppm DATA CS_STAT_INFO C RMS: 1.940 ppm Count: 181 Average Difference: -0.493 +/- 1.882 ppm DATA CS_STAT_INFO CA RMS: 2.436 ppm Count: 198 Average Difference: -0.176 +/- 2.436 ppm DATA CS_STAT_INFO CB RMS: 2.627 ppm Count: 176 Average Difference: -0.275 +/- 2.620 ppm DATA CS_STAT_INFO HN RMS: 0.721 ppm Count: 189 Average Difference: -0.107 +/- 0.715 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 2 (S): N 110.845 110.845 114.798 -3.953 RESID 2 (S): HA 4.699 4.699 4.138 0.561 RESID 2 (S): C 173.682 173.682 174.001 -0.319 RESID 2 (S): CA 58.139 58.139 59.073 -0.934 RESID 2 (S): CB 64.156 64.156 62.579 1.577 RESID 2 (S): H 8.128 8.128 8.451 -0.323 RESID 3 (I): N 121.740 121.740 121.933 -0.193 RESID 3 (I): HA 4.472 4.472 4.119 0.353 RESID 3 (I): C 175.412 175.412 175.797 -0.385 RESID 3 (I): CA 60.092 60.092 62.804 -2.712 RESID 3 (I): CB 38.674 38.674 38.653 0.021 RESID 3 (I): H 7.989 7.989 7.813 0.176 RESID 4 (E): N 125.919 125.919 119.641 6.278 RESID 4 (E): HA 4.536 4.536 4.185 0.351 RESID 4 (E): C 174.727 174.727 175.620 -0.893 RESID 4 (E): CA 55.310 55.310 56.876 -1.566 RESID 4 (E): CB 32.012 32.012 28.686 3.326 RESID 4 (E): H 8.470 8.470 7.991 0.479 RESID 5 (I): N 123.008 123.008 121.393 1.615 RESID 5 (I): HA 4.380 4.380 4.535 -0.155 RESID 5 (I): C 178.551 178.551 174.821 3.730 RESID 5 (I): CA 59.914 59.914 59.640 0.274 RESID 5 (I): CB 39.507 39.507 39.682 -0.175 RESID 5 (I): H 8.222 8.222 7.966 0.256 RESID 6 (Y): N 109.451 109.451 119.797 -10.346 RESID 6 (Y): HA 4.147 4.147 4.985 -0.838 RESID 6 (Y): CA 63.733 63.733 60.038 3.695 RESID 6 (Y): H 7.513 7.513 8.520 -1.007 RESID 7 (P): HA 4.299 4.299 4.376 -0.077 RESID 7 (P): C 174.342 174.342 175.872 -1.530 RESID 7 (P): CA 56.962 56.962 64.696 -7.734 RESID 7 (P): CB 34.507 34.507 30.239 4.268 RESID 8 (D): N 117.358 117.358 120.522 -3.164 RESID 8 (D): HA 4.704 4.704 4.482 0.222 RESID 8 (D): C 176.579 176.579 175.108 1.471 RESID 8 (D): CA 53.354 53.354 54.372 -1.018 RESID 8 (D): CB 40.121 40.121 41.572 -1.451 RESID 8 (D): H 7.904 7.904 8.400 -0.496 RESID 9 (D): N 121.829 121.829 117.550 4.279 RESID 9 (D): HA 4.323 4.323 4.550 -0.227 RESID 9 (D): C 177.323 177.323 174.997 2.326 RESID 9 (D): CA 56.284 56.284 54.727 1.557 RESID 9 (D): CB 40.717 40.717 42.415 -1.698 RESID 9 (D): H 8.196 8.196 8.002 0.194 RESID 10 (G): N 107.549 107.549 106.562 0.987 RESID 10 (G): C 174.186 174.186 173.291 0.895 RESID 10 (G): CA 45.278 45.278 45.256 0.022 RESID 10 (G): H 8.569 8.569 7.984 0.585 RESID 11 (N): N 118.906 118.906 117.220 1.686 RESID 11 (N): HA 4.500 4.500 4.909 -0.409 RESID 11 (N): C 174.569 174.569 173.604 0.965 RESID 11 (N): CA 53.962 53.962 53.732 0.230 RESID 11 (N): CB 37.494 37.494 40.259 -2.765 RESID 11 (N): H 8.401 8.401 7.746 0.655 RESID 12 (T): N 123.337 123.337 117.510 5.827 RESID 12 (T): HA 5.372 5.372 4.325 1.047 RESID 12 (T): C 169.440 169.440 172.928 -3.488 RESID 12 (T): CA 57.228 57.228 61.889 -4.661 RESID 12 (T): CB 72.050 72.050 69.465 2.585 RESID 12 (T): H 8.924 8.924 8.259 0.665 RESID 13 (L): N 113.368 113.368 125.055 -11.687 RESID 13 (L): HA 4.728 4.728 4.274 0.454 RESID 13 (L): CA 58.007 58.007 55.350 2.657 RESID 13 (L): H 7.287 7.287 7.796 -0.509 RESID 14 (P): HA 4.007 4.007 4.325 -0.318 RESID 14 (P): C 174.250 174.250 176.592 -2.342 RESID 14 (P): CA 59.901 59.901 64.349 -4.447 RESID 14 (P): CB 35.910 35.910 31.695 4.215 RESID 15 (Y): N 113.244 113.244 117.372 -4.128 RESID 15 (Y): HA 5.086 5.086 4.542 0.544 RESID 15 (Y): C 173.670 173.670 175.221 -1.551 RESID 15 (Y): CA 57.443 57.443 57.636 -0.193 RESID 15 (Y): CB 39.710 39.710 38.105 1.605 RESID 15 (Y): H 7.966 7.966 7.599 0.367 RESID 16 (Q): N 126.124 126.124 115.412 10.712 RESID 16 (Q): HA 5.531 5.531 4.005 1.526 RESID 16 (Q): C 174.055 174.055 174.362 -0.307 RESID 16 (Q): CA 60.083 60.083 56.420 3.663 RESID 16 (Q): CB 27.234 27.234 27.212 0.022 RESID 16 (Q): H 7.339 7.339 7.696 -0.357 RESID 17 (V): N 119.464 119.464 116.752 2.712 RESID 17 (V): HA 3.766 3.766 4.428 -0.662 RESID 17 (V): C 173.940 173.940 174.981 -1.041 RESID 17 (V): CA 62.021 62.021 60.294 1.728 RESID 17 (V): CB 32.639 32.639 33.453 -0.814 RESID 17 (V): H 7.821 7.821 7.586 0.235 RESID 18 (F): N 125.732 125.732 127.659 -1.927 RESID 18 (F): HA 4.767 4.767 4.596 0.171 RESID 18 (F): C 176.303 176.303 173.802 2.501 RESID 18 (F): CA 57.023 57.023 59.438 -2.415 RESID 18 (F): CB 42.114 42.114 39.935 2.179 RESID 18 (F): H 9.038 9.038 8.776 0.262 RESID 19 (L): N 119.111 119.111 118.122 0.989 RESID 19 (L): HA 4.463 4.463 4.738 -0.275 RESID 19 (L): C 177.889 177.889 176.356 1.533 RESID 19 (L): CA 58.199 58.199 55.365 2.834 RESID 19 (L): CB 42.003 42.003 40.663 1.340 RESID 19 (L): H 8.067 8.067 8.009 0.058 RESID 20 (N): N 128.285 128.285 119.166 9.119 RESID 20 (N): HA 4.522 4.522 4.596 -0.074 RESID 20 (N): C 173.317 173.317 174.682 -1.365 RESID 20 (N): CA 55.265 55.265 53.841 1.424 RESID 20 (N): CB 38.344 38.344 39.251 -0.907 RESID 20 (N): H 8.604 8.604 8.441 0.163 RESID 21 (L): N 120.695 120.695 115.188 5.507 RESID 21 (L): HA 4.998 4.998 4.580 0.418 RESID 21 (L): C 176.515 176.515 175.763 0.752 RESID 21 (L): CA 53.286 53.286 53.425 -0.139 RESID 21 (L): CB 42.472 42.472 44.692 -2.220 RESID 21 (L): H 8.460 8.460 7.473 0.987 RESID 22 (E): N 125.375 125.375 119.906 5.469 RESID 22 (E): HA 4.184 4.184 4.062 0.122 RESID 22 (E): C 176.500 176.500 175.305 1.195 RESID 22 (E): CA 58.476 58.476 56.692 1.784 RESID 22 (E): CB 30.698 30.698 30.120 0.578 RESID 22 (E): H 8.137 8.137 8.498 -0.361 RESID 23 (N): N 117.223 117.223 121.453 -4.230 RESID 23 (N): HA 4.891 4.891 4.854 0.037 RESID 23 (N): C 175.483 175.483 174.880 0.603 RESID 23 (N): CA 51.654 51.654 52.541 -0.887 RESID 23 (N): CB 39.569 39.569 41.519 -1.950 RESID 23 (N): H 8.826 8.826 8.527 0.299 RESID 24 (E): N 123.855 123.855 123.750 0.105 RESID 24 (E): HA 4.008 4.008 4.504 -0.496 RESID 24 (E): C 177.677 177.677 176.044 1.633 RESID 24 (E): CA 58.284 58.284 57.029 1.255 RESID 24 (E): CB 28.833 28.833 30.574 -1.741 RESID 24 (E): H 8.969 8.969 9.201 -0.232 RESID 25 (H): N 119.645 119.645 114.991 4.654 RESID 25 (H): HA 4.290 4.290 4.701 -0.411 RESID 25 (H): C 176.282 176.282 174.752 1.530 RESID 25 (H): CA 58.186 58.186 55.337 2.849 RESID 25 (H): CB 28.265 28.265 30.307 -2.042 RESID 25 (H): H 8.657 8.657 7.895 0.762 RESID 26 (Y): N 115.549 115.549 119.410 -3.861 RESID 26 (Y): HA 4.723 4.723 4.396 0.327 RESID 26 (Y): C 174.012 174.012 175.657 -1.645 RESID 26 (Y): CA 58.845 58.845 57.531 1.315 RESID 26 (Y): CB 37.452 37.452 36.261 1.192 RESID 26 (Y): H 7.534 7.534 8.445 -0.911 RESID 27 (Y): N 122.147 122.147 120.933 1.214 RESID 27 (Y): HA 3.722 3.722 3.940 -0.218 RESID 27 (Y): C 176.238 176.238 175.096 1.142 RESID 27 (Y): CA 62.593 62.593 59.777 2.816 RESID 27 (Y): CB 38.998 38.998 38.445 0.553 RESID 27 (Y): H 7.640 7.640 7.616 0.024 RESID 28 (A): N 119.007 119.007 115.385 3.622 RESID 28 (A): HA 3.900 3.900 4.341 -0.441 RESID 28 (A): C 180.657 180.657 177.748 2.909 RESID 28 (A): CA 55.707 55.707 52.130 3.577 RESID 28 (A): CB 17.476 17.476 20.263 -2.787 RESID 28 (A): H 8.448 8.448 7.698 0.750 RESID 29 (Q): N 119.820 119.820 118.894 0.926 RESID 29 (Q): HA 3.893 3.893 4.073 -0.180 RESID 29 (Q): C 177.636 177.636 177.337 0.299 RESID 29 (Q): CA 59.005 59.005 57.694 1.310 RESID 29 (Q): CB 27.765 27.765 28.581 -0.817 RESID 29 (Q): H 8.079 8.079 7.915 0.164 RESID 30 (A): N 121.467 121.467 118.589 2.878 RESID 30 (A): HA 4.057 4.057 4.158 -0.101 RESID 30 (A): C 178.910 178.910 177.641 1.269 RESID 30 (A): CA 55.336 55.336 53.707 1.629 RESID 30 (A): CB 20.049 20.049 18.285 1.764 RESID 30 (A): H 7.941 7.941 8.141 -0.200 RESID 31 (I): N 115.706 115.706 117.495 -1.789 RESID 31 (I): HA 3.388 3.388 3.793 -0.405 RESID 31 (I): C 178.574 178.574 177.719 0.855 RESID 31 (I): CA 61.960 61.960 63.490 -1.530 RESID 31 (I): CB 35.538 35.538 37.924 -2.386 RESID 31 (I): H 7.924 7.924 7.228 0.696 RESID 32 (Q): N 120.527 120.527 118.463 2.064 RESID 32 (Q): HA 3.897 3.897 4.047 -0.150 RESID 32 (Q): C 179.467 179.467 177.943 1.524 RESID 32 (Q): CA 59.283 59.283 58.350 0.933 RESID 32 (Q): CB 28.110 28.110 28.681 -0.571 RESID 32 (Q): H 7.831 7.831 7.782 0.049 RESID 33 (L): N 121.489 121.489 111.731 9.758 RESID 33 (L): HA 4.024 4.024 4.764 -0.740 RESID 33 (L): C 177.698 177.698 177.421 0.277 RESID 33 (L): CA 57.997 57.997 52.726 5.271 RESID 33 (L): CB 41.831 41.831 40.020 1.811 RESID 33 (L): H 7.766 7.766 7.506 0.260 RESID 34 (A): N 118.091 118.091 125.380 -7.289 RESID 34 (A): HA 3.020 3.020 3.993 -0.973 RESID 34 (A): C 180.768 180.768 179.546 1.222 RESID 34 (A): CA 53.998 53.998 55.423 -1.425 RESID 34 (A): CB 17.510 17.510 18.500 -0.990 RESID 34 (A): H 7.556 7.556 7.601 -0.045 RESID 35 (Q): N 116.676 116.676 116.359 0.317 RESID 35 (Q): HA 3.796 3.796 4.151 -0.355 RESID 35 (Q): C 178.097 178.097 177.608 0.489 RESID 35 (Q): CA 57.865 57.865 57.890 -0.025 RESID 35 (Q): CB 28.009 28.009 27.878 0.132 RESID 35 (Q): H 8.334 8.334 8.558 -0.224 RESID 36 (L): N 121.639 121.639 119.000 2.639 RESID 36 (L): HA 3.839 3.839 4.316 -0.477 RESID 36 (L): C 177.917 177.917 178.514 -0.597 RESID 36 (L): CA 57.894 57.894 56.921 0.973 RESID 36 (L): CB 42.007 42.007 42.258 -0.251 RESID 36 (L): H 7.494 7.494 7.652 -0.158 RESID 37 (F): N 110.907 110.907 119.957 -9.050 RESID 37 (F): HA 4.607 4.607 4.125 0.482 RESID 37 (F): C 175.657 175.657 176.450 -0.793 RESID 37 (F): CA 57.789 57.789 60.012 -2.223 RESID 37 (F): CB 38.606 38.606 39.654 -1.048 RESID 37 (F): H 6.188 6.188 8.623 -2.435 RESID 38 (A): N 117.990 117.990 118.474 -0.484 RESID 38 (A): HA 3.407 3.407 3.912 -0.505 RESID 38 (A): C 176.798 176.798 177.032 -0.234 RESID 38 (A): CA 55.121 55.121 53.418 1.703 RESID 38 (A): CB 20.249 20.249 18.622 1.627 RESID 38 (A): H 6.927 6.927 8.267 -1.340 RESID 39 (H): N 109.894 109.894 116.734 -6.840 RESID 39 (H): HA 4.732 4.732 4.567 0.165 RESID 39 (H): C 175.839 175.839 176.088 -0.249 RESID 39 (H): CA 54.276 54.276 57.385 -3.109 RESID 39 (H): CB 27.930 27.930 32.161 -4.231 RESID 39 (H): H 8.714 8.714 7.572 1.142 RESID 40 (E): N 123.721 123.721 117.674 6.047 RESID 40 (E): HA 4.700 4.700 4.336 0.364 RESID 40 (E): C 174.477 174.477 175.944 -1.467 RESID 40 (E): CA 53.657 53.657 55.707 -2.050 RESID 40 (E): CB 25.235 25.235 29.267 -4.032 RESID 40 (E): H 7.704 7.704 7.605 0.099 RESID 41 (V): N 109.801 109.801 111.874 -2.073 RESID 41 (V): HA 5.044 5.044 4.233 0.811 RESID 41 (V): C 175.170 175.170 175.339 -0.169 RESID 41 (V): CA 58.201 58.201 59.676 -1.475 RESID 41 (V): CB 35.753 35.753 33.087 2.666 RESID 41 (V): H 7.288 7.288 6.754 0.534 RESID 42 (D): N 119.336 119.336 120.146 -0.810 RESID 42 (D): HA 4.316 4.316 4.745 -0.429 RESID 42 (D): C 177.063 177.063 177.056 0.007 RESID 42 (D): CA 55.380 55.380 52.964 2.416 RESID 42 (D): CB 41.324 41.324 43.521 -2.197 RESID 42 (D): H 8.665 8.665 7.861 0.804 RESID 43 (D): N 121.828 121.828 119.057 2.771 RESID 43 (D): HA 4.316 4.316 4.377 -0.061 RESID 43 (D): C 178.148 178.148 176.693 1.455 RESID 43 (D): CA 53.939 53.939 56.272 -2.333 RESID 43 (D): CB 41.732 41.732 40.654 1.078 RESID 43 (D): H 8.511 8.511 8.483 0.028 RESID 44 (N): N 116.193 116.193 117.895 -1.702 RESID 44 (N): HA 4.850 4.850 4.547 0.303 RESID 44 (N): C 175.670 175.670 175.521 0.149 RESID 44 (N): CA 52.699 52.699 54.477 -1.778 RESID 44 (N): CB 39.578 39.578 39.646 -0.068 RESID 44 (N): H 8.286 8.286 8.530 -0.244 RESID 45 (G): N 108.325 108.325 105.619 2.706 RESID 45 (G): C 173.600 173.600 172.613 0.987 RESID 45 (G): CA 45.470 45.470 44.585 0.885 RESID 45 (G): H 8.010 8.010 7.898 0.112 RESID 46 (Q): N 120.227 120.227 118.019 2.208 RESID 46 (Q): HA 4.300 4.300 4.345 -0.045 RESID 46 (Q): C 175.878 175.878 174.835 1.043 RESID 46 (Q): CA 54.075 54.075 53.368 0.707 RESID 46 (Q): CB 29.715 29.715 30.189 -0.473 RESID 46 (Q): H 8.056 8.056 7.542 0.514 RESID 47 (L): N 115.545 115.545 122.233 -6.688 RESID 47 (L): HA 4.695 4.695 3.992 0.703 RESID 47 (L): C 174.340 174.340 175.685 -1.345 RESID 47 (L): CA 56.682 56.682 55.844 0.837 RESID 47 (L): CB 42.708 42.708 42.281 0.427 RESID 47 (L): H 8.714 8.714 8.392 0.322 RESID 48 (D): N 128.549 128.549 127.892 0.657 RESID 48 (D): HA 4.832 4.832 4.687 0.145 RESID 48 (D): C 176.187 176.187 176.286 -0.099 RESID 48 (D): CA 52.023 52.023 52.528 -0.505 RESID 48 (D): CB 42.129 42.129 41.968 0.161 RESID 48 (D): H 8.954 8.954 7.995 0.959 RESID 49 (L): N 125.216 125.216 126.438 -1.222 RESID 49 (L): HA 3.931 3.931 4.177 -0.246 RESID 49 (L): C 178.573 178.573 177.522 1.051 RESID 49 (L): CA 58.097 58.097 56.463 1.634 RESID 49 (L): CB 42.064 42.064 40.598 1.466 RESID 49 (L): H 8.964 8.964 8.802 0.162 RESID 50 (A): N 121.199 121.199 122.221 -1.022 RESID 50 (A): HA 4.081 4.081 4.170 -0.089 RESID 50 (A): C 181.434 181.434 178.403 3.031 RESID 50 (A): CA 55.341 55.341 54.297 1.044 RESID 50 (A): CB 17.839 17.839 19.360 -1.521 RESID 50 (A): H 8.108 8.108 8.196 -0.088 RESID 51 (K): N 120.307 120.307 118.192 2.115 RESID 51 (K): HA 3.924 3.924 4.452 -0.528 RESID 51 (K): C 180.089 180.089 178.516 1.573 RESID 51 (K): CA 59.879 59.879 57.514 2.365 RESID 51 (K): CB 33.168 33.168 33.285 -0.117 RESID 51 (K): H 7.833 7.833 7.659 0.174 RESID 52 (A): N 123.136 123.136 123.209 -0.073 RESID 52 (A): HA 4.254 4.254 4.229 0.025 RESID 52 (A): C 177.962 177.962 178.543 -0.581 RESID 52 (A): CA 55.948 55.948 53.949 1.999 RESID 52 (A): CB 17.214 17.214 18.070 -0.856 RESID 52 (A): H 9.070 9.070 8.671 0.399 RESID 53 (L): N 120.525 120.525 118.711 1.814 RESID 53 (L): HA 4.331 4.331 4.095 0.236 RESID 53 (L): C 178.745 178.745 177.448 1.297 RESID 53 (L): CA 58.017 58.017 57.322 0.695 RESID 53 (L): CB 41.701 41.701 41.930 -0.229 RESID 53 (L): H 8.614 8.614 7.733 0.881 RESID 54 (K): N 118.646 118.646 117.697 0.949 RESID 54 (K): HA 4.019 4.019 4.170 -0.151 RESID 54 (K): C 179.576 179.576 178.873 0.703 RESID 54 (K): CA 59.384 59.384 58.316 1.068 RESID 54 (K): CB 32.324 32.324 32.508 -0.184 RESID 54 (K): H 7.415 7.415 7.889 -0.474 RESID 55 (K): N 120.303 120.303 120.401 -0.098 RESID 55 (K): HA 4.119 4.119 4.105 0.014 RESID 55 (K): C 179.095 179.095 178.627 0.468 RESID 55 (K): CA 58.222 58.222 59.196 -0.974 RESID 55 (K): CB 31.692 31.692 32.412 -0.720 RESID 55 (K): H 7.968 7.968 7.742 0.226 RESID 56 (A): N 121.141 121.141 121.657 -0.516 RESID 56 (A): HA 4.103 4.103 4.501 -0.398 RESID 56 (A): C 179.853 179.853 179.160 0.693 RESID 56 (A): CA 55.389 55.389 54.641 0.748 RESID 56 (A): CB 18.272 18.272 18.448 -0.176 RESID 56 (A): H 8.459 8.459 8.116 0.343 RESID 57 (Q): N 115.455 115.455 115.580 -0.125 RESID 57 (Q): HA 3.947 3.947 4.187 -0.240 RESID 57 (Q): C 176.579 176.579 176.476 0.103 RESID 57 (Q): CA 57.942 57.942 56.817 1.125 RESID 57 (Q): CB 28.596 28.596 28.478 0.118 RESID 57 (Q): H 8.324 8.324 7.632 0.692 RESID 58 (A): N 118.966 118.966 120.753 -1.787 RESID 58 (A): HA 4.336 4.336 4.508 -0.172 RESID 58 (A): C 177.280 177.280 177.209 0.071 RESID 58 (A): CA 52.056 52.056 51.464 0.592 RESID 58 (A): CB 19.187 19.187 19.769 -0.582 RESID 58 (A): H 7.305 7.305 7.446 -0.141 RESID 59 (Q): N 119.797 119.797 120.083 -0.286 RESID 59 (Q): HA 4.668 4.668 4.327 0.341 RESID 59 (Q): CA 52.192 52.192 55.251 -3.059 RESID 59 (Q): CB 28.427 28.427 28.479 -0.052 RESID 59 (Q): H 7.470 7.470 7.280 0.190 RESID 60 (P): HA 4.431 4.431 4.175 0.256 RESID 60 (P): C 177.027 177.027 176.544 0.483 RESID 60 (P): CA 64.286 64.286 65.313 -1.027 RESID 60 (P): CB 32.110 32.110 32.114 -0.004 RESID 61 (D): N 114.032 114.032 114.488 -0.456 RESID 61 (D): HA 4.568 4.568 4.568 -0.000 RESID 61 (D): C 175.235 175.235 175.541 -0.306 RESID 61 (D): CA 53.786 53.786 55.074 -1.288 RESID 61 (D): CB 39.617 39.617 41.963 -2.346 RESID 61 (D): H 8.579 8.579 8.460 0.119 RESID 62 (L): N 119.064 119.064 119.889 -0.825 RESID 62 (L): HA 5.154 5.154 4.460 0.694 RESID 62 (L): C 175.857 175.857 175.102 0.755 RESID 62 (L): CA 53.730 53.730 54.364 -0.634 RESID 62 (L): CB 44.617 44.617 44.300 0.317 RESID 62 (L): H 7.494 7.494 7.774 -0.280 RESID 63 (A): N 123.325 123.325 117.614 5.711 RESID 63 (A): HA 4.772 4.772 5.017 -0.245 RESID 63 (A): C 176.609 176.609 175.813 0.796 RESID 63 (A): CA 50.875 50.875 50.065 0.811 RESID 63 (A): CB 21.136 21.136 21.209 -0.073 RESID 63 (A): H 8.317 8.317 7.571 0.746 RESID 64 (I): N 123.630 123.630 116.786 6.844 RESID 64 (I): HA 4.377 4.377 3.840 0.537 RESID 64 (I): C 176.955 176.955 175.725 1.230 RESID 64 (I): CA 62.104 62.104 63.376 -1.272 RESID 64 (I): CB 37.784 37.784 36.866 0.918 RESID 64 (I): H 8.935 8.935 8.393 0.542 RESID 65 (I): N 123.488 123.488 126.082 -2.594 RESID 65 (I): HA 4.580 4.580 4.297 0.283 RESID 65 (I): C 175.289 175.289 175.568 -0.279 RESID 65 (I): CA 60.217 60.217 60.946 -0.729 RESID 65 (I): CB 40.686 40.686 39.269 1.417 RESID 65 (I): H 8.739 8.739 7.955 0.784 RESID 66 (A): N 122.210 122.210 123.770 -1.560 RESID 66 (A): HA 4.679 4.679 4.764 -0.085 RESID 66 (A): C 175.132 175.132 175.439 -0.307 RESID 66 (A): CA 52.492 52.492 51.508 0.984 RESID 66 (A): CB 22.181 22.181 20.715 1.466 RESID 66 (A): H 7.653 7.653 8.065 -0.412 RESID 67 (T): N 124.268 124.268 116.182 8.086 RESID 67 (T): HA 4.170 4.170 4.582 -0.412 RESID 67 (T): C 177.029 177.029 173.582 3.447 RESID 67 (T): CA 60.565 60.565 60.858 -0.293 RESID 67 (T): CB 62.330 62.330 68.270 -5.940 RESID 67 (T): H 8.351 8.351 8.663 -0.312 RESID 68 (N): N 125.730 125.730 121.152 4.578 RESID 68 (N): HA 4.084 4.084 5.067 -0.983 RESID 68 (N): C 176.256 176.256 173.547 2.709 RESID 68 (N): CA 55.266 55.266 51.931 3.335 RESID 68 (N): CB 43.850 43.850 41.209 2.641 RESID 68 (N): H 7.953 7.953 8.108 -0.155 RESID 69 (N): N 117.824 117.824 118.204 -0.380 RESID 69 (N): HA 5.144 5.144 5.056 0.088 RESID 69 (N): C 173.049 173.049 174.040 -0.991 RESID 69 (N): CA 53.574 53.574 52.376 1.198 RESID 69 (N): CB 38.978 38.978 42.147 -3.169 RESID 69 (N): H 7.794 7.794 8.451 -0.657 RESID 70 (M): N 122.784 122.784 117.008 5.776 RESID 70 (M): HA 4.836 4.836 4.881 -0.045 RESID 70 (M): C 175.372 175.372 174.135 1.237 RESID 70 (M): CA 55.018 55.018 54.842 0.176 RESID 70 (M): CB 36.276 36.276 36.775 -0.499 RESID 70 (M): H 8.859 8.859 8.622 0.237 RESID 71 (T): N 120.043 120.043 115.704 4.339 RESID 71 (T): HA 5.166 5.166 4.653 0.513 RESID 71 (T): C 172.842 172.842 173.314 -0.472 RESID 71 (T): CA 62.301 62.301 61.368 0.932 RESID 71 (T): CB 71.265 71.265 69.585 1.679 RESID 71 (T): H 8.601 8.601 8.909 -0.308 RESID 72 (L): N 127.863 127.863 126.850 1.013 RESID 72 (L): HA 4.694 4.694 4.738 -0.044 RESID 72 (L): C 174.078 174.078 174.489 -0.411 RESID 72 (L): CA 54.032 54.032 53.711 0.321 RESID 72 (L): CB 45.528 45.528 44.947 0.581 RESID 72 (L): H 9.352 9.352 8.591 0.761 RESID 73 (K): N 125.476 125.476 123.571 1.905 RESID 73 (K): HA 5.349 5.349 4.606 0.743 RESID 73 (K): C 172.921 172.921 174.306 -1.385 RESID 73 (K): CA 55.520 55.520 54.802 0.718 RESID 73 (K): CB 41.942 41.942 35.638 6.304 RESID 73 (K): H 8.518 8.518 8.463 0.055 RESID 74 (K): N 124.268 124.268 120.642 3.626 RESID 74 (K): HA 4.357 4.357 4.802 -0.445 RESID 74 (K): C 174.009 174.009 174.948 -0.939 RESID 74 (K): CA 55.197 55.197 54.211 0.986 RESID 74 (K): CB 35.994 35.994 35.695 0.299 RESID 74 (K): H 8.363 8.363 8.854 -0.491 RESID 75 (S): N 115.492 115.492 113.100 2.392 RESID 75 (S): HA 4.728 4.728 4.495 0.233 RESID 75 (S): C 174.256 174.256 173.574 0.682 RESID 75 (S): CA 56.819 56.819 57.642 -0.823 RESID 75 (S): CB 63.812 63.812 64.928 -1.116 RESID 75 (S): H 7.890 7.890 8.029 -0.139 RESID 76 (F): N 114.848 114.848 120.383 -5.535 RESID 76 (F): HA 4.724 4.724 4.669 0.055 RESID 76 (F): C 178.601 178.601 174.869 3.732 RESID 76 (F): CA 57.448 57.448 56.972 0.476 RESID 76 (F): CB 40.963 40.963 38.565 2.398 RESID 76 (F): H 7.298 7.298 8.472 -1.174 RESID 77 (S): N 112.940 112.940 115.327 -2.387 RESID 77 (S): HA 4.700 4.700 4.137 0.563 RESID 77 (S): C 174.549 174.549 174.441 0.108 RESID 77 (S): CA 60.663 60.663 58.032 2.631 RESID 77 (S): CB 63.636 63.636 63.742 -0.106 RESID 77 (S): H 8.187 8.187 7.444 0.743 RESID 78 (T): N 107.509 107.509 111.254 -3.745 RESID 78 (T): HA 4.526 4.526 4.540 -0.014 RESID 78 (T): C 174.395 174.395 175.366 -0.971 RESID 78 (T): CA 58.984 58.984 60.748 -1.764 RESID 78 (T): CB 73.039 73.039 70.486 2.553 RESID 78 (T): H 7.367 7.367 7.914 -0.547 RESID 79 (L): N 123.239 123.239 123.115 0.124 RESID 79 (L): HA 4.737 4.737 4.183 0.554 RESID 79 (L): C 178.430 178.430 178.193 0.237 RESID 79 (L): CA 57.381 57.381 56.491 0.890 RESID 79 (L): CB 41.984 41.984 41.248 0.736 RESID 79 (L): H 8.698 8.698 8.861 -0.163 RESID 80 (S): N 111.862 111.862 116.319 -4.457 RESID 80 (S): HA 4.103 4.103 4.146 -0.043 RESID 80 (S): C 174.109 174.109 176.096 -1.987 RESID 80 (S): CA 57.264 57.264 61.979 -4.715 RESID 80 (S): CB 62.146 62.146 62.446 -0.300 RESID 80 (S): H 7.910 7.910 8.484 -0.574 RESID 81 (A): N 121.743 121.743 122.969 -1.226 RESID 81 (A): HA 4.742 4.742 4.486 0.256 RESID 81 (A): C 175.519 175.519 179.100 -3.581 RESID 81 (A): CA 53.691 53.691 54.169 -0.478 RESID 81 (A): CB 21.785 21.785 18.685 3.100 RESID 81 (A): H 8.963 8.963 7.705 1.258 RESID 82 (L): N 125.158 125.158 119.879 5.279 RESID 82 (L): HA 5.011 5.011 4.113 0.898 RESID 82 (L): C 172.592 172.592 179.327 -6.735 RESID 82 (L): CA 51.661 51.661 57.916 -6.255 RESID 82 (L): CB 43.174 43.174 41.386 1.788 RESID 82 (L): H 9.094 9.094 7.583 1.511 RESID 83 (T): N 120.865 120.865 109.457 11.408 RESID 83 (T): HA 4.068 4.068 4.029 0.039 RESID 83 (T): C 177.889 177.889 176.497 1.392 RESID 83 (T): CA 56.557 56.557 65.894 -9.337 RESID 83 (T): H 8.413 8.413 8.086 0.327 RESID 84 (T): N 117.148 117.148 119.067 -1.919 RESID 84 (T): HA 3.875 3.875 3.997 -0.122 RESID 84 (T): C 175.847 175.847 176.831 -0.984 RESID 84 (T): CA 67.025 67.025 66.894 0.131 RESID 84 (T): CB 68.474 68.474 68.168 0.306 RESID 84 (T): H 7.643 7.643 7.822 -0.179 RESID 85 (T): N 119.316 119.316 118.549 0.767 RESID 85 (T): HA 3.941 3.941 4.024 -0.083 RESID 85 (T): C 175.909 175.909 176.112 -0.203 RESID 85 (T): CA 67.303 67.303 66.091 1.212 RESID 85 (T): CB 68.646 68.646 68.619 0.027 RESID 85 (T): H 7.636 7.636 8.261 -0.625 RESID 86 (L): N 118.332 118.332 120.849 -2.517 RESID 86 (L): HA 4.128 4.128 4.133 -0.005 RESID 86 (L): C 177.863 177.863 176.928 0.935 RESID 86 (L): CA 58.635 58.635 57.115 1.520 RESID 86 (L): H 7.665 7.665 7.528 0.137 RESID 87 (S): N 112.919 112.919 113.157 -0.238 RESID 87 (S): HA 4.513 4.513 4.208 0.305 RESID 87 (S): C 177.902 177.902 177.355 0.547 RESID 87 (S): CA 58.120 58.120 61.025 -2.905 RESID 87 (S): CB 64.117 64.117 62.912 1.205 RESID 87 (S): H 8.335 8.335 7.708 0.627 RESID 88 (E): N 114.548 114.548 123.056 -8.508 RESID 88 (E): HA 4.348 4.348 4.036 0.312 RESID 88 (E): C 176.080 176.080 177.645 -1.565 RESID 88 (E): CA 58.155 58.155 59.388 -1.233 RESID 88 (E): CB 28.284 28.284 29.709 -1.425 RESID 88 (E): H 8.342 8.342 7.704 0.638 RESID 89 (Q): N 120.634 120.634 114.697 5.937 RESID 89 (Q): HA 4.854 4.854 4.373 0.481 RESID 89 (Q): C 176.008 176.008 177.939 -1.931 RESID 89 (Q): CA 54.171 54.171 55.819 -1.648 RESID 89 (Q): CB 29.738 29.738 28.276 1.462 RESID 89 (Q): H 8.051 8.051 7.744 0.307 RESID 90 (L): N 120.656 120.656 123.408 -2.752 RESID 90 (L): HA 4.493 4.493 4.128 0.365 RESID 90 (L): C 177.095 177.095 177.418 -0.323 RESID 90 (L): CA 55.444 55.444 56.583 -1.139 RESID 90 (L): CB 41.449 41.449 42.023 -0.574 RESID 90 (L): H 8.183 8.183 8.096 0.087 RESID 91 (K): N 121.389 121.389 119.692 1.697 RESID 91 (K): HA 4.572 4.572 4.001 0.571 RESID 91 (K): C 174.205 174.205 177.797 -3.592 RESID 91 (K): CA 57.404 57.404 59.114 -1.710 RESID 91 (K): CB 34.423 34.423 31.929 2.494 RESID 91 (K): H 8.301 8.301 7.635 0.666 RESID 92 (I): N 118.304 118.304 118.356 -0.052 RESID 92 (I): HA 4.182 4.182 4.025 0.157 RESID 92 (I): C 175.952 175.952 175.536 0.416 RESID 92 (I): CA 63.586 63.586 61.717 1.869 RESID 92 (I): CB 48.652 48.652 36.864 11.788 RESID 92 (I): H 7.352 7.352 7.486 -0.134 RESID 93 (E): N 110.376 110.376 120.750 -10.374 RESID 93 (E): HA 4.724 4.724 4.337 0.387 RESID 93 (E): C 177.619 177.619 176.268 1.351 RESID 93 (E): CA 55.655 55.655 55.128 0.527 RESID 93 (E): CB 24.953 24.953 29.366 -4.413 RESID 93 (E): H 5.915 5.915 7.487 -1.572 RESID 94 (G): N 110.446 110.446 107.732 2.714 RESID 94 (G): C 173.984 173.984 173.474 0.510 RESID 94 (G): CA 45.405 45.405 45.161 0.243 RESID 94 (G): H 8.528 8.528 7.977 0.551 RESID 95 (V): N 113.666 113.666 119.203 -5.537 RESID 95 (V): HA 4.399 4.399 4.024 0.375 RESID 95 (V): C 177.063 177.063 175.172 1.891 RESID 95 (V): CA 63.307 63.307 61.992 1.315 RESID 95 (V): CB 32.404 32.404 30.322 2.083 RESID 95 (V): H 8.079 8.079 8.060 0.019 RESID 96 (L): N 121.818 121.818 119.646 2.172 RESID 96 (L): HA 4.718 4.718 4.512 0.206 RESID 96 (L): C 177.782 177.782 177.274 0.508 RESID 96 (L): CA 55.470 55.470 55.406 0.064 RESID 96 (L): CB 42.155 42.155 42.444 -0.289 RESID 96 (L): H 8.522 8.522 7.426 1.096 RESID 97 (G): N 109.906 109.906 104.888 5.018 RESID 97 (G): C 173.960 173.960 174.192 -0.232 RESID 97 (G): CA 45.365 45.365 43.662 1.703 RESID 97 (G): H 8.332 8.332 8.057 0.275 RESID 98 (I): N 115.387 115.387 121.302 -5.915 RESID 98 (I): HA 3.771 3.771 3.871 -0.100 RESID 98 (I): C 173.960 173.960 175.701 -1.741 RESID 98 (I): CA 58.168 58.168 61.951 -3.783 RESID 98 (I): CB 37.123 37.123 38.867 -1.744 RESID 98 (I): H 8.106 8.106 7.295 0.811 RESID 99 (S): N 115.354 115.354 120.853 -5.499 RESID 99 (S): HA 4.513 4.513 4.600 -0.087 RESID 99 (S): C 174.340 174.340 174.706 -0.366 RESID 99 (S): CA 58.145 58.145 57.422 0.723 RESID 99 (S): CB 64.216 64.216 64.009 0.207 RESID 99 (S): H 8.101 8.101 7.974 0.127 RESID 100 (Q): N 117.326 117.326 119.596 -2.270 RESID 100 (Q): HA 4.715 4.715 4.103 0.612 RESID 100 (Q): C 177.025 177.025 175.983 1.042 RESID 100 (Q): CA 56.421 56.421 57.997 -1.576 RESID 100 (Q): CB 31.486 31.486 29.094 2.392 RESID 100 (Q): H 8.347 8.347 8.631 -0.284 RESID 101 (D): N 110.865 110.865 117.470 -6.605 RESID 101 (D): HA 3.964 3.964 4.602 -0.638 RESID 101 (D): C 178.542 178.542 175.213 3.329 RESID 101 (D): CA 56.794 56.794 54.623 2.171 RESID 101 (D): CB 39.730 39.730 41.425 -1.695 RESID 101 (D): H 8.178 8.178 7.991 0.187 RESID 102 (T): N 120.656 120.656 109.659 10.997 RESID 102 (T): HA 4.281 4.281 3.858 0.423 RESID 102 (T): C 174.660 174.660 172.841 1.819 RESID 102 (T): CA 59.948 59.948 63.182 -3.234 RESID 102 (T): CB 63.704 63.704 67.422 -3.718 RESID 102 (T): H 7.770 7.770 7.925 -0.155 RESID 103 (Y): N 120.555 120.555 118.028 2.527 RESID 103 (Y): HA 4.636 4.636 4.790 -0.154 RESID 103 (Y): C 174.610 174.610 175.126 -0.516 RESID 103 (Y): CA 53.965 53.965 55.753 -1.788 RESID 103 (Y): CB 40.974 40.974 39.897 1.077 RESID 103 (Y): H 8.046 8.046 7.557 0.489 RESID 104 (I): N 122.702 122.702 116.820 5.882 RESID 104 (I): HA 4.005 4.005 3.907 0.098 RESID 104 (I): C 173.933 173.933 176.942 -3.009 RESID 104 (I): CA 59.196 59.196 62.528 -3.332 RESID 104 (I): CB 42.021 42.021 37.808 4.213 RESID 104 (I): H 8.875 8.875 8.289 0.586 RESID 105 (Q): N 124.233 124.233 121.046 3.187 RESID 105 (Q): C 179.244 179.244 176.799 2.445 RESID 105 (Q): CA 57.444 57.444 58.948 -1.504 RESID 105 (Q): CB 28.201 28.201 27.198 1.002 RESID 105 (Q): H 7.928 7.928 9.134 -1.206 RESID 106 (N): N 117.989 117.989 118.227 -0.238 RESID 106 (N): HA 4.277 4.277 4.513 -0.236 RESID 106 (N): C 178.180 178.180 176.424 1.756 RESID 106 (N): CA 58.259 58.259 55.507 2.752 RESID 106 (N): CB 42.393 42.393 38.833 3.560 RESID 106 (N): H 7.672 7.672 8.304 -0.632 RESID 107 (I): N 113.665 113.665 117.947 -4.282 RESID 107 (I): HA 3.739 3.739 4.083 -0.344 RESID 107 (I): C 176.202 176.202 176.788 -0.586 RESID 107 (I): CA 62.684 62.684 61.854 0.830 RESID 107 (I): CB 34.701 34.701 38.961 -4.260 RESID 107 (I): H 8.069 8.069 7.640 0.429 RESID 108 (L): N 122.825 122.825 118.801 4.024 RESID 108 (L): HA 4.370 4.370 4.235 0.135 RESID 108 (L): C 174.388 174.388 178.386 -3.998 RESID 108 (L): CA 55.495 55.495 56.037 -0.542 RESID 108 (L): CB 42.102 42.102 40.998 1.104 RESID 108 (L): H 8.551 8.551 8.213 0.338 RESID 109 (S): N 129.904 129.904 116.375 13.529 RESID 109 (S): HA 4.725 4.725 4.371 0.354 RESID 109 (S): C 177.957 177.957 177.075 0.882 RESID 109 (S): CA 58.139 58.139 61.563 -3.424 RESID 109 (S): CB 64.256 64.256 62.956 1.300 RESID 109 (S): H 8.363 8.363 7.898 0.465 RESID 110 (H): N 121.851 121.851 121.470 0.381 RESID 110 (H): HA 4.280 4.280 4.541 -0.261 RESID 110 (H): C 173.751 173.751 176.612 -2.861 RESID 110 (H): H 8.345 8.345 8.004 0.341 RESID 111 (A): N 123.270 123.270 122.374 0.896 RESID 111 (A): HA 4.056 4.056 4.081 -0.025 RESID 111 (A): C 175.343 175.343 179.150 -3.807 RESID 111 (A): CA 55.249 55.249 54.377 0.872 RESID 111 (A): CB 18.410 18.410 17.910 0.500 RESID 111 (A): H 8.474 8.474 7.726 0.748 RESID 112 (F): N 121.679 121.679 116.652 5.027 RESID 112 (F): C 177.887 177.887 175.692 2.195 RESID 112 (F): CA 61.288 61.288 61.086 0.202 RESID 112 (F): CB 41.992 41.992 39.233 2.759 RESID 112 (F): H 8.197 8.197 7.719 0.478 RESID 113 (C): N 120.597 120.597 118.208 2.389 RESID 113 (C): HA 4.539 4.539 4.596 -0.057 RESID 113 (C): C 177.574 177.574 173.219 4.355 RESID 113 (C): CA 52.218 52.218 57.430 -5.212 RESID 113 (C): CB 32.583 32.583 28.436 4.147 RESID 113 (C): H 8.362 8.362 7.689 0.673 RESID 114 (D): N 119.326 119.326 123.524 -4.198 RESID 114 (D): HA 4.547 4.547 4.257 0.290 RESID 114 (D): C 177.845 177.845 174.185 3.660 RESID 114 (D): CA 53.612 53.612 55.036 -1.424 RESID 114 (D): H 8.056 8.056 8.721 -0.665 RESID 115 (L): N 116.185 116.185 121.032 -4.847 RESID 115 (L): HA 4.769 4.769 4.693 0.076 RESID 115 (L): CA 57.168 57.168 53.495 3.672 RESID 115 (L): CB 37.653 37.653 43.781 -6.128 RESID 115 (L): H 8.159 8.159 7.919 0.240 RESID 116 (E): HA 4.138 4.138 4.302 -0.164 RESID 116 (E): C 178.351 178.351 177.633 0.718 RESID 116 (E): CA 58.583 58.583 56.732 1.851 RESID 116 (E): CB 24.444 24.444 30.301 -5.857 RESID 117 (T): N 110.523 110.523 115.505 -4.982 RESID 117 (T): HA 3.498 3.498 3.525 -0.027 RESID 117 (T): CA 66.592 66.592 63.727 2.865 RESID 117 (T): CB 68.087 68.087 67.813 0.274 RESID 117 (T): H 8.648 8.648 8.469 0.179 RESID 119 (K): C 175.105 175.105 176.169 -1.064 RESID 119 (K): CA 55.405 55.405 57.643 -2.238 RESID 120 (D): N 115.506 115.506 121.752 -6.246 RESID 120 (D): HA 4.710 4.710 4.652 0.058 RESID 120 (D): C 173.734 173.734 174.664 -0.930 RESID 120 (D): CA 51.734 51.734 53.242 -1.508 RESID 120 (D): H 7.839 7.839 7.803 0.036 RESID 121 (K): N 129.440 129.440 121.269 8.171 RESID 121 (K): HA 5.117 5.117 3.775 1.342 RESID 121 (K): CA 61.704 61.704 56.444 5.260 RESID 121 (K): H 8.999 8.999 8.268 0.731 RESID 122 (P): C 173.529 173.529 174.823 -1.294 RESID 122 (P): CA 66.331 66.331 62.471 3.860 RESID 122 (P): CB 26.701 26.701 31.413 -4.712 RESID 123 (W): N 123.828 123.828 118.818 5.010 RESID 123 (W): HA 4.775 4.775 4.584 0.191 RESID 123 (W): CA 54.518 54.518 54.583 -0.065 RESID 123 (W): CB 31.636 31.636 29.218 2.417 RESID 123 (W): H 8.458 8.458 7.227 1.231 RESID 124 (F): C 174.675 174.675 174.821 -0.146 RESID 124 (F): CA 60.860 60.860 56.662 4.198 RESID 124 (F): CB 40.688 40.688 41.548 -0.860 RESID 125 (H): N 117.297 117.297 120.157 -2.860 RESID 125 (H): HA 4.851 4.851 5.102 -0.251 RESID 125 (H): C 174.989 174.989 173.221 1.768 RESID 125 (H): CA 54.578 54.578 55.810 -1.232 RESID 125 (H): CB 31.082 31.082 31.002 0.080 RESID 125 (H): H 8.598 8.598 8.946 -0.348 RESID 126 (I): N 120.850 120.850 121.658 -0.808 RESID 126 (I): HA 4.838 4.838 4.323 0.515 RESID 126 (I): C 174.838 174.838 174.477 0.361 RESID 126 (I): CA 60.996 60.996 60.541 0.455 RESID 126 (I): CB 40.081 40.081 38.013 2.068 RESID 126 (I): H 9.339 9.339 8.461 0.878 RESID 127 (N): N 124.975 124.975 120.865 4.110 RESID 127 (N): HA 4.818 4.818 5.003 -0.185 RESID 127 (N): C 173.256 173.256 174.214 -0.958 RESID 127 (N): CA 52.804 52.804 52.535 0.269 RESID 127 (N): CB 39.159 39.159 42.176 -3.017 RESID 127 (N): H 8.564 8.564 8.181 0.383 RESID 128 (A): N 125.752 125.752 125.305 0.447 RESID 128 (A): HA 4.855 4.855 4.454 0.401 RESID 128 (A): C 177.248 177.248 176.497 0.751 RESID 128 (A): CA 51.014 51.014 51.690 -0.676 RESID 128 (A): CB 21.108 21.108 19.988 1.120 RESID 128 (A): H 8.348 8.348 8.423 -0.075 RESID 129 (Q): N 121.367 121.367 117.076 4.291 RESID 129 (Q): HA 4.585 4.585 4.571 0.014 RESID 129 (Q): CA 53.596 53.596 53.393 0.203 RESID 129 (Q): CB 29.324 29.324 30.919 -1.595 RESID 129 (Q): H 8.632 8.632 8.334 0.298 RESID 130 (P): C 176.450 176.450 175.654 0.796 RESID 130 (P): CA 63.676 63.676 63.447 0.229 RESID 130 (P): CB 31.280 31.280 31.609 -0.329 RESID 131 (D): N 118.874 118.874 122.867 -3.993 RESID 131 (D): HA 4.506 4.506 4.477 0.029 RESID 131 (D): C 175.795 175.795 175.546 0.249 RESID 131 (D): CA 53.556 53.556 54.536 -0.980 RESID 131 (D): CB 40.984 40.984 43.101 -2.117 RESID 131 (D): H 8.176 8.176 7.883 0.293 RESID 132 (A): N 122.171 122.171 121.412 0.759 RESID 132 (A): HA 4.104 4.104 3.992 0.112 RESID 132 (A): C 178.243 178.243 176.865 1.378 RESID 132 (A): CA 53.363 53.363 53.038 0.325 RESID 132 (A): CB 18.569 18.569 17.168 1.401 RESID 132 (A): H 8.150 8.150 7.927 0.223 RESID 133 (G): N 106.780 106.780 104.188 2.592 RESID 133 (G): C 174.330 174.330 172.631 1.699 RESID 133 (G): CA 45.644 45.644 45.429 0.215 RESID 133 (G): H 8.243 8.243 8.424 -0.181 RESID 134 (H): N 117.527 117.527 116.340 1.187 RESID 134 (H): HA 4.694 4.694 4.934 -0.240 RESID 134 (H): C 174.270 174.270 172.982 1.288 RESID 134 (H): CA 55.526 55.526 54.409 1.117 RESID 134 (H): CB 28.324 28.324 30.132 -1.808 RESID 134 (H): H 8.054 8.054 7.829 0.225 RESID 135 (S): N 116.029 116.029 116.796 -0.767 RESID 135 (S): HA 4.695 4.695 4.644 0.051 RESID 135 (S): C 173.834 173.834 173.303 0.531 RESID 135 (S): CA 58.958 58.958 56.815 2.143 RESID 135 (S): CB 63.600 63.600 66.937 -3.337 RESID 135 (S): H 8.523 8.523 7.876 0.647 RESID 136 (V): N 122.838 122.838 119.928 2.910 RESID 136 (V): HA 4.403 4.403 4.322 0.081 RESID 136 (V): C 175.835 175.835 174.312 1.523 RESID 136 (V): CA 62.700 62.700 61.896 0.804 RESID 136 (V): H 8.487 8.487 8.447 0.040 RESID 137 (T): N 119.927 119.927 119.749 0.178 RESID 137 (T): HA 4.250 4.250 5.157 -0.907 RESID 137 (T): C 172.599 172.599 174.211 -1.612 RESID 137 (T): CA 62.759 62.759 60.126 2.633 RESID 137 (T): CB 68.346 68.346 70.253 -1.907 RESID 137 (T): H 8.644 8.644 8.270 0.374 RESID 138 (S): N 114.617 114.617 122.997 -8.380 RESID 138 (S): HA 5.876 5.876 5.478 0.398 RESID 138 (S): C 172.271 172.271 173.083 -0.812 RESID 138 (S): CA 56.547 56.547 57.365 -0.818 RESID 138 (S): CB 67.405 67.405 67.039 0.366 RESID 138 (S): H 9.298 9.298 8.585 0.713 RESID 139 (Y): N 127.677 127.677 124.049 3.628 RESID 139 (Y): HA 5.625 5.625 4.857 0.768 RESID 139 (Y): C 176.627 176.627 173.846 2.781 RESID 139 (Y): CA 56.492 56.492 56.558 -0.066 RESID 139 (Y): CB 40.290 40.290 43.226 -2.936 RESID 139 (Y): H 9.650 9.650 8.390 1.260 RESID 140 (S): N 116.201 116.201 117.543 -1.342 RESID 140 (S): HA 4.508 4.508 5.047 -0.539 RESID 140 (S): C 179.521 179.521 173.266 6.255 RESID 140 (S): CA 57.788 57.788 57.038 0.750 RESID 140 (S): CB 65.851 65.851 63.921 1.930 RESID 140 (S): H 8.291 8.291 7.594 0.697 RESID 141 (Y): N 128.182 128.182 128.278 -0.096 RESID 141 (Y): HA 3.912 3.912 4.774 -0.862 RESID 141 (Y): C 176.426 176.426 175.277 1.149 RESID 141 (Y): CA 55.361 55.361 59.515 -4.154 RESID 141 (Y): CB 42.188 42.188 39.739 2.449 RESID 141 (Y): H 9.767 9.767 8.706 1.061 RESID 142 (S): N 119.214 119.214 113.708 5.506 RESID 142 (S): HA 3.768 3.768 4.155 -0.387 RESID 142 (S): C 177.070 177.070 173.015 4.055 RESID 142 (S): CA 63.344 63.344 59.449 3.895 RESID 142 (S): CB 64.262 64.262 63.389 0.873 RESID 142 (S): H 8.321 8.321 8.345 -0.024 RESID 143 (L): N 120.299 120.299 120.227 0.072 RESID 143 (L): HA 4.669 4.669 3.757 0.912 RESID 143 (L): C 178.159 178.159 174.532 3.627 RESID 143 (L): CA 55.502 55.502 52.666 2.836 RESID 143 (L): CB 42.191 42.191 44.104 -1.913 RESID 143 (L): H 8.511 8.511 7.899 0.612 RESID 144 (F): N 112.517 112.517 117.188 -4.671 RESID 144 (F): HA 4.125 4.125 4.795 -0.670 RESID 144 (F): C 176.452 176.452 175.044 1.408 RESID 144 (F): CA 57.910 57.910 56.929 0.981 RESID 144 (F): CB 45.427 45.427 41.103 4.324 RESID 144 (F): H 8.313 8.313 7.893 0.420 RESID 145 (I): N 105.765 105.765 116.987 -11.222 RESID 145 (I): HA 3.546 3.546 5.091 -1.545 RESID 145 (I): C 183.316 183.316 173.527 9.789 RESID 145 (I): CA 63.144 63.144 58.807 4.337 RESID 145 (I): CB 37.249 37.249 42.199 -4.950 RESID 145 (I): H 7.602 7.602 8.833 -1.231 RESID 146 (V): N 119.305 119.305 118.206 1.099 RESID 146 (V): HA 5.904 5.904 5.348 0.556 RESID 146 (V): C 176.556 176.556 175.114 1.442 RESID 146 (V): CA 57.787 57.787 60.463 -2.676 RESID 146 (V): CB 34.782 34.782 36.242 -1.460 RESID 146 (V): H 9.580 9.580 8.315 1.265 RESID 147 (S): N 120.007 120.007 115.949 4.058 RESID 147 (S): HA 5.158 5.158 5.108 0.050 RESID 147 (S): C 177.083 177.083 172.517 4.566 RESID 147 (S): CA 58.183 58.183 56.590 1.593 RESID 147 (S): CB 66.286 66.286 66.448 -0.161 RESID 147 (S): H 7.968 7.968 8.380 -0.412 RESID 148 (Q): N 116.765 116.765 118.218 -1.453 RESID 148 (Q): HA 5.398 5.398 4.762 0.636 RESID 148 (Q): C 174.159 174.159 174.950 -0.791 RESID 148 (Q): CA 55.549 55.549 54.011 1.538 RESID 148 (Q): CB 30.976 30.976 31.888 -0.912 RESID 148 (Q): H 8.535 8.535 8.082 0.453 RESID 149 (G): N 115.599 115.599 111.307 4.292 RESID 149 (G): C 174.134 174.134 173.794 0.340 RESID 149 (G): CA 45.768 45.768 43.422 2.346 RESID 149 (G): H 8.608 8.608 8.903 -0.295 RESID 150 (E): N 124.732 124.732 125.320 -0.588 RESID 150 (E): HA 4.721 4.721 4.161 0.560 RESID 150 (E): C 179.384 179.384 177.170 2.214 RESID 150 (E): CA 59.995 59.995 57.531 2.465 RESID 150 (E): CB 29.760 29.760 30.089 -0.329 RESID 150 (E): H 9.024 9.024 8.072 0.952 RESID 151 (E): N 115.633 115.633 120.687 -5.054 RESID 151 (E): HA 4.043 4.043 4.049 -0.006 RESID 151 (E): C 177.697 177.697 177.454 0.243 RESID 151 (E): CA 58.404 58.404 59.061 -0.657 RESID 151 (E): CB 29.827 29.827 29.455 0.372 RESID 151 (E): H 8.902 8.902 7.812 1.090 RESID 152 (T): N 106.824 106.824 110.929 -4.105 RESID 152 (T): HA 4.184 4.184 4.375 -0.191 RESID 152 (T): C 176.317 176.317 174.352 1.965 RESID 152 (T): CA 62.133 62.133 62.279 -0.146 RESID 152 (T): CB 68.241 68.241 68.719 -0.478 RESID 152 (T): H 7.669 7.669 7.951 -0.282 RESID 153 (G): N 110.862 110.862 109.702 1.160 RESID 153 (G): C 174.396 174.396 173.371 1.025 RESID 153 (G): CA 47.597 47.597 44.923 2.674 RESID 153 (G): H 7.539 7.539 7.846 -0.307 RESID 154 (A): N 130.486 130.486 123.520 6.966 RESID 154 (A): HA 4.467 4.467 5.218 -0.751 RESID 154 (A): C 176.228 176.228 175.944 0.284 RESID 154 (A): CA 52.091 52.091 50.738 1.353 RESID 154 (A): CB 18.354 18.354 20.902 -2.548 RESID 154 (A): H 8.915 8.915 7.553 1.362 RESID 155 (M): N 116.154 116.154 112.861 3.293 RESID 155 (M): HA 5.019 5.019 5.205 -0.186 RESID 155 (M): C 174.578 174.578 174.306 0.272 RESID 155 (M): CA 53.488 53.488 54.884 -1.396 RESID 155 (M): CB 35.188 35.188 37.200 -2.012 RESID 155 (M): H 7.793 7.793 8.180 -0.387 RESID 156 (M): N 119.574 119.574 118.483 1.091 RESID 156 (M): HA 4.528 4.528 4.772 -0.244 RESID 156 (M): C 173.509 173.509 173.342 0.167 RESID 156 (M): CA 54.727 54.727 55.842 -1.115 RESID 156 (M): CB 36.039 36.039 36.873 -0.834 RESID 156 (M): H 8.991 8.991 8.091 0.900 RESID 157 (A): N 127.350 127.350 128.881 -1.531 RESID 157 (A): HA 5.711 5.711 4.607 1.104 RESID 157 (A): C 175.971 175.971 175.231 0.740 RESID 157 (A): CA 49.602 49.602 51.200 -1.598 RESID 157 (A): CB 22.267 22.267 19.209 3.058 RESID 157 (A): H 8.609 8.609 8.389 0.220 RESID 158 (A): N 121.831 121.831 126.334 -4.503 RESID 158 (A): HA 5.568 5.568 4.666 0.902 RESID 158 (A): C 174.008 174.008 176.253 -2.245 RESID 158 (A): CA 50.330 50.330 50.196 0.134 RESID 158 (A): CB 25.748 25.748 22.095 3.653 RESID 158 (A): H 9.146 9.146 8.814 0.332 RESID 159 (G): N 116.463 116.463 107.311 9.152 RESID 159 (G): CA 43.460 43.460 44.379 -0.919 RESID 159 (G): H 7.337 7.337 8.689 -1.352 RESID 160 (P): HA 4.418 4.418 4.674 -0.256 RESID 160 (P): C 173.574 173.574 175.784 -2.210 RESID 160 (P): CA 63.134 63.134 62.061 1.073 RESID 160 (P): CB 35.776 35.776 33.265 2.511 RESID 161 (L): N 113.660 113.660 116.461 -2.801 RESID 161 (L): HA 4.724 4.724 4.730 -0.006 RESID 161 (L): CA 52.278 52.278 53.864 -1.586 RESID 161 (L): CB 40.273 40.273 45.612 -5.339 RESID 161 (L): H 6.743 6.743 8.707 -1.964 RESID 162 (I): N 119.348 119.348 120.688 -1.340 RESID 162 (I): HA 4.512 4.512 4.411 0.101 RESID 162 (I): C 176.631 176.631 174.576 2.055 RESID 162 (I): CA 61.178 61.178 59.539 1.639 RESID 162 (I): CB 42.176 42.176 42.262 -0.086 RESID 162 (I): H 7.631 7.631 8.874 -1.243 RESID 163 (I): N 131.372 131.372 125.714 5.658 RESID 163 (I): HA 4.968 4.968 4.667 0.301 RESID 163 (I): C 175.136 175.136 175.517 -0.381 RESID 163 (I): CA 60.075 60.075 60.230 -0.155 RESID 163 (I): CB 39.666 39.666 39.368 0.298 RESID 163 (I): H 9.319 9.319 8.107 1.212 RESID 164 (T): N 124.446 124.446 124.914 -0.468 RESID 164 (T): HA 5.149 5.149 4.523 0.626 RESID 164 (T): CA 61.885 61.885 62.386 -0.502 RESID 164 (T): CB 70.159 70.159 69.088 1.071 RESID 164 (T): H 9.732 9.732 8.839 0.893 RESID 165 (V): N 121.295 121.295 129.333 -8.038 RESID 165 (V): HA 4.830 4.830 4.568 0.262 RESID 165 (V): C 174.200 174.200 175.482 -1.282 RESID 165 (V): CA 61.008 61.008 61.106 -0.098 RESID 165 (V): CB 33.635 33.635 30.741 2.894 RESID 165 (V): H 8.629 8.629 8.201 0.428 RESID 166 (T): N 121.980 121.980 124.285 -2.305 RESID 166 (T): HA 5.381 5.381 4.995 0.386 RESID 166 (T): CA 57.194 57.194 59.742 -2.548 RESID 166 (T): CB 66.403 66.403 70.308 -3.905 RESID 166 (T): H 9.533 9.533 9.044 0.489 RESID 167 (P): HA 4.276 4.276 4.569 -0.293 RESID 167 (P): C 176.397 176.397 176.078 0.319 RESID 167 (P): CA 57.079 57.079 62.328 -5.249 RESID 167 (P): CB 33.883 33.883 32.971 0.912 RESID 168 (N): N 118.434 118.434 116.488 1.946 RESID 168 (N): HA 4.524 4.524 4.620 -0.096 RESID 168 (N): C 175.354 175.354 175.498 -0.144 RESID 168 (N): CA 55.236 55.236 52.812 2.424 RESID 168 (N): CB 38.576 38.576 39.184 -0.608 RESID 168 (N): H 7.939 7.939 8.398 -0.459 RESID 169 (T): N 111.639 111.639 113.752 -2.113 RESID 169 (T): HA 4.347 4.347 4.257 0.090 RESID 169 (T): C 173.008 173.008 174.616 -1.608 RESID 169 (T): CA 60.692 60.692 63.037 -2.345 RESID 169 (T): CB 70.435 70.435 69.839 0.596 RESID 169 (T): H 7.781 7.781 7.689 0.092 RESID 170 (A): N 124.543 124.543 128.992 -4.449 RESID 170 (A): HA 4.294 4.294 4.204 0.090 RESID 170 (A): C 178.037 178.037 177.159 0.878 RESID 170 (A): CA 52.970 52.970 54.069 -1.099 RESID 170 (A): CB 19.011 19.011 19.978 -0.967 RESID 170 (A): H 8.194 8.194 8.480 -0.286 RESID 171 (I): N 120.451 120.451 116.326 4.125 RESID 171 (I): HA 4.712 4.712 4.399 0.313 RESID 171 (I): C 174.085 174.085 174.671 -0.586 RESID 171 (I): CA 63.949 63.949 59.946 4.003 RESID 171 (I): CB 45.525 45.525 39.990 5.535 RESID 171 (I): H 8.266 8.266 7.919 0.347 RESID 172 (S): N 117.420 117.420 121.671 -4.251 RESID 172 (S): HA 5.480 5.480 4.688 0.792 RESID 172 (S): C 176.221 176.221 173.409 2.812 RESID 172 (S): CA 58.100 58.100 56.859 1.241 RESID 172 (S): CB 65.095 65.095 63.214 1.881 RESID 172 (S): H 8.027 8.027 8.839 -0.812 RESID 173 (D): N 121.622 121.622 122.609 -0.987 RESID 173 (D): HA 4.787 4.787 4.754 0.033 RESID 173 (D): C 178.117 178.117 177.356 0.761 RESID 173 (D): CA 52.061 52.061 53.592 -1.531 RESID 173 (D): CB 41.583 41.583 41.792 -0.209 RESID 173 (D): H 8.842 8.842 7.730 1.112 RESID 174 (I): N 116.648 116.648 116.300 0.348 RESID 174 (I): HA 4.340 4.340 4.088 0.252 RESID 174 (I): C 177.125 177.125 175.891 1.234 RESID 174 (I): CA 63.363 63.363 62.973 0.390 RESID 174 (I): CB 39.312 39.312 37.975 1.337 RESID 174 (I): H 8.319 8.319 7.856 0.463 RESID 175 (F): N 119.189 119.189 119.468 -0.279 RESID 175 (F): C 179.928 179.928 173.768 6.160 RESID 175 (F): CA 55.478 55.478 57.200 -1.722 RESID 175 (F): CB 42.168 42.168 40.699 1.469 RESID 175 (F): H 8.502 8.502 7.596 0.906 RESID 176 (N): N 121.281 121.281 123.263 -1.982 RESID 176 (N): C 178.224 178.224 175.237 2.987 RESID 176 (N): CA 55.110 55.110 51.935 3.175 RESID 176 (N): H 7.144 7.144 7.868 -0.724 RESID 177 (T): N 121.163 121.163 120.175 0.988 RESID 177 (T): HA 5.213 5.213 4.112 1.101 RESID 177 (T): CA 66.827 66.827 62.862 3.965 RESID 177 (T): CB 73.361 73.361 69.195 4.166 RESID 177 (T): H 8.365 8.365 8.294 0.071 RESID 178 (K): N 123.684 123.684 118.025 5.659 RESID 178 (K): HA 5.585 5.585 3.946 1.639 RESID 178 (K): C 177.062 177.062 175.186 1.876 RESID 178 (K): CA 62.518 62.518 56.368 6.150 RESID 178 (K): CB 32.334 32.334 30.112 2.222 RESID 178 (K): H 8.835 8.835 7.927 0.908 RESID 179 (D): N 123.297 123.297 120.136 3.161 RESID 179 (D): HA 4.717 4.717 4.552 0.165 RESID 179 (D): C 177.961 177.961 176.303 1.658 RESID 179 (D): CA 55.496 55.496 55.418 0.078 RESID 179 (D): CB 42.182 42.182 40.995 1.188 RESID 179 (D): H 8.516 8.516 8.989 -0.473 RESID 180 (W): N 106.653 106.653 118.489 -11.836 RESID 180 (W): HA 4.410 4.410 4.881 -0.471 RESID 180 (W): CA 58.139 58.139 55.250 2.889 RESID 180 (W): CB 42.171 42.171 29.561 12.610 RESID 180 (W): H 8.328 8.328 7.367 0.961 RESID 181 (R): N 110.386 110.386 121.429 -11.043 RESID 181 (R): HA 4.540 4.540 4.206 0.334 RESID 181 (R): CA 62.958 62.958 55.208 7.750 RESID 181 (R): H 8.524 8.524 7.242 1.282 RESID 182 (L): N 118.093 118.093 122.155 -4.062 RESID 182 (L): C 173.981 173.981 175.776 -1.795 RESID 182 (L): CA 59.285 59.285 53.843 5.442 RESID 182 (L): CB 45.424 45.424 45.839 -0.415 RESID 182 (L): H 7.671 7.671 8.387 -0.716 RESID 183 (T): N 106.754 106.754 115.443 -8.689 RESID 183 (T): HA 4.241 4.241 4.653 -0.412 RESID 183 (T): C 172.066 172.066 172.071 -0.005 RESID 183 (T): CA 58.065 58.065 62.564 -4.499 RESID 183 (T): CB 70.063 70.063 71.489 -1.426 RESID 183 (T): H 8.113 8.113 8.254 -0.141 RESID 184 (L): N 123.057 123.057 126.901 -3.844 RESID 184 (L): HA 5.413 5.413 4.914 0.499 RESID 184 (L): C 174.350 174.350 173.892 0.458 RESID 184 (L): CA 53.992 53.992 53.850 0.142 RESID 184 (L): CB 39.265 39.265 45.346 -6.081 RESID 184 (L): H 9.398 9.398 9.182 0.216 RESID 185 (Q): N 117.632 117.632 122.089 -4.457 RESID 185 (Q): HA 4.717 4.717 4.784 -0.067 RESID 185 (Q): CA 55.483 55.483 54.114 1.369 RESID 185 (Q): CB 30.669 30.669 33.078 -2.409 RESID 185 (Q): H 8.167 8.167 8.165 0.002 RESID 186 (K): HA 5.090 5.090 4.577 0.513 RESID 186 (K): C 175.550 175.550 174.591 0.959 RESID 186 (K): CA 63.594 63.594 55.846 7.748 RESID 186 (K): CB 34.457 34.457 34.639 -0.182 RESID 186 (K): H 8.417 8.417 8.288 0.129 RESID 187 (E): N 118.780 118.780 119.953 -1.173 RESID 187 (E): HA 4.460 4.460 4.662 -0.202 RESID 187 (E): CA 58.148 58.148 55.058 3.090 RESID 187 (E): CB 34.281 34.281 31.265 3.016 RESID 187 (E): H 7.519 7.519 8.460 -0.941 RESID 188 (E): N 111.844 111.844 126.131 -14.287 RESID 188 (E): H 7.408 7.408 8.395 -0.987 RESID 189 (I): N 118.535 118.535 122.830 -4.295 RESID 189 (I): HA 4.534 4.534 4.965 -0.431 RESID 189 (I): C 176.173 176.173 174.902 1.271 RESID 189 (I): CA 57.599 57.599 59.486 -1.887 RESID 189 (I): CB 45.492 45.492 39.391 6.101 RESID 189 (I): H 7.324 7.324 7.911 -0.587 RESID 190 (T): N 104.686 104.686 122.364 -17.678 RESID 190 (T): HA 4.034 4.034 4.719 -0.685 RESID 190 (T): C 173.997 173.997 172.994 1.003 RESID 190 (T): CA 62.277 62.277 62.095 0.182 RESID 190 (T): CB 72.017 72.017 71.757 0.260 RESID 190 (T): H 6.776 6.776 9.194 -2.418 RESID 191 (I): N 128.396 128.396 127.269 1.127 RESID 191 (I): HA 5.032 5.032 4.202 0.830 RESID 191 (I): C 174.411 174.411 174.897 -0.486 RESID 191 (I): CA 59.216 59.216 59.862 -0.646 RESID 191 (I): CB 40.566 40.566 38.273 2.293 RESID 191 (I): H 9.473 9.473 9.032 0.441 RESID 192 (G): N 115.274 115.274 115.910 -0.636 RESID 192 (G): C 172.887 172.887 172.147 0.740 RESID 192 (G): CA 44.080 44.080 44.203 -0.123 RESID 192 (G): H 9.523 9.523 8.428 1.095 RESID 193 (V): N 122.189 122.189 121.151 1.038 RESID 193 (V): HA 5.010 5.010 4.546 0.464 RESID 193 (V): C 174.625 174.625 173.415 1.210 RESID 193 (V): CA 61.249 61.249 60.877 0.372 RESID 193 (V): CB 34.874 34.874 31.515 3.359 RESID 193 (V): H 8.716 8.716 8.198 0.518 RESID 194 (K): N 124.417 124.417 124.436 -0.019 RESID 194 (K): HA 5.139 5.139 4.496 0.643 RESID 194 (K): C 174.921 174.921 174.629 0.292 RESID 194 (K): CA 53.674 53.674 55.682 -2.008 RESID 194 (K): CB 37.630 37.630 33.204 4.426 RESID 194 (K): H 8.227 8.227 7.831 0.396 RESID 195 (G): N 106.816 106.816 108.405 -1.589 RESID 195 (G): C 172.517 172.517 173.914 -1.397 RESID 195 (G): CA 46.547 46.547 44.378 2.169 RESID 195 (G): H 8.113 8.113 8.364 -0.251 RESID 196 (F): N 113.526 113.526 117.688 -4.162 RESID 196 (F): HA 4.777 4.777 4.398 0.379 RESID 196 (F): C 175.137 175.137 175.493 -0.356 RESID 196 (F): CA 57.137 57.137 56.974 0.163 RESID 196 (F): CB 41.190 41.190 38.621 2.569 RESID 196 (F): H 7.657 7.657 7.907 -0.250 RESID 197 (Q): N 122.439 122.439 124.945 -2.506 RESID 197 (Q): HA 4.164 4.164 4.146 0.018 RESID 197 (Q): C 178.144 178.144 175.209 2.935 RESID 197 (Q): CA 58.311 58.311 56.645 1.665 RESID 197 (Q): CB 29.233 29.233 29.005 0.228 RESID 197 (Q): H 8.346 8.346 8.890 -0.544 RESID 198 (V): N 118.821 118.821 117.222 1.599 RESID 198 (V): HA 3.867 3.867 4.439 -0.573 RESID 198 (V): C 175.200 175.200 174.320 0.880 RESID 198 (V): CA 57.801 57.801 60.447 -2.646 RESID 198 (V): H 8.009 8.009 7.536 0.473 RESID 199 (V): N 109.916 109.916 122.452 -12.536 RESID 199 (V): HA 5.777 5.777 4.107 1.670 RESID 199 (V): C 175.785 175.785 175.224 0.561 RESID 199 (V): CA 58.674 58.674 63.358 -4.684 RESID 199 (V): CB 36.651 36.651 30.620 6.031 RESID 199 (V): H 8.739 8.739 8.544 0.195 RESID 200 (T): N 116.695 116.695 121.277 -4.582 RESID 200 (T): HA 5.221 5.221 4.577 0.644 RESID 200 (T): CA 58.077 58.077 59.678 -1.601 RESID 200 (T): CB 72.487 72.487 70.358 2.129 RESID 200 (T): H 8.426 8.426 7.703 0.723 RESID 201 (P): HA 4.159 4.159 4.627 -0.468 RESID 201 (P): C 177.755 177.755 177.260 0.495 RESID 201 (P): CA 63.880 63.880 63.130 0.750 RESID 201 (P): CB 32.499 32.499 31.607 0.892 RESID 202 (L): N 123.134 123.134 121.957 1.177 RESID 202 (L): HA 4.720 4.720 4.738 -0.018 RESID 202 (L): C 177.622 177.622 176.723 0.899 RESID 202 (L): CA 55.446 55.446 53.246 2.200 RESID 202 (L): CB 41.032 41.032 39.503 1.529 RESID 202 (L): H 8.149 8.149 7.824 0.325 N HA C CA CB H RESID 3 (I): -0.193 0.353 -0.385 -2.712 0.021 0.176 RESID 4 (E): 6.278 0.351 -0.893 -1.566 3.326 0.479 RESID 5 (I): 1.615 -0.155 3.730 0.274 -0.175 0.256 RESID 6 (Y): -10.346 -0.838 ----- 3.695 ----- -1.007 RESID 7 (P): ----- -0.077 -1.530 -7.734 4.268 ----- RESID 8 (D): -3.164 0.222 1.471 -1.018 -1.451 -0.496 RESID 9 (D): 4.279 -0.227 2.326 1.557 -1.698 0.194 RESID 10 (G): 0.987 ----- 0.895 0.022 ----- 0.585 RESID 11 (N): 1.686 -0.409 0.965 0.230 -2.765 0.655 RESID 12 (T): 5.827 1.047 -3.488 -4.661 2.585 0.665 RESID 13 (L): -11.687 0.454 ----- 2.657 ----- -0.509 RESID 14 (P): ----- -0.318 -2.342 -4.447 4.215 ----- RESID 15 (Y): -4.128 0.544 -1.551 -0.193 1.605 0.367 RESID 16 (Q): 10.712 1.526 -0.307 3.663 0.022 -0.357 RESID 17 (V): 2.712 -0.662 -1.041 1.728 -0.814 0.235 RESID 18 (F): -1.927 0.171 2.501 -2.415 2.179 0.262 RESID 19 (L): 0.989 -0.275 1.533 2.834 1.340 0.058 RESID 20 (N): 9.119 -0.074 -1.365 1.424 -0.907 0.163 RESID 21 (L): 5.507 0.418 0.752 -0.139 -2.220 0.987 RESID 22 (E): 5.469 0.122 1.195 1.784 0.578 -0.361 RESID 23 (N): -4.230 0.037 0.603 -0.887 -1.950 0.299 RESID 24 (E): 0.105 -0.496 1.633 1.255 -1.741 -0.232 RESID 25 (H): 4.654 -0.411 1.530 2.849 -2.042 0.762 RESID 26 (Y): -3.861 0.327 -1.645 1.315 1.192 -0.911 RESID 27 (Y): 1.214 -0.218 1.142 2.816 0.553 0.024 RESID 28 (A): 3.622 -0.441 2.909 3.577 -2.787 0.750 RESID 29 (Q): 0.926 -0.180 0.299 1.310 -0.817 0.164 RESID 30 (A): 2.878 -0.101 1.269 1.629 1.764 -0.200 RESID 31 (I): -1.789 -0.405 0.855 -1.530 -2.386 0.696 RESID 32 (Q): 2.064 -0.150 1.524 0.933 -0.571 0.049 RESID 33 (L): 9.758 -0.740 0.277 5.271 1.811 0.260 RESID 34 (A): -7.289 -0.973 1.222 -1.425 -0.990 -0.045 RESID 35 (Q): 0.317 -0.355 0.489 -0.025 0.132 -0.224 RESID 36 (L): 2.639 -0.477 -0.597 0.973 -0.251 -0.158 RESID 37 (F): -9.050 0.482 -0.793 -2.223 -1.048 -2.435 RESID 38 (A): -0.484 -0.505 -0.234 1.703 1.627 -1.340 RESID 39 (H): -6.840 0.165 -0.249 -3.109 -4.231 1.142 RESID 40 (E): 6.047 0.364 -1.467 -2.050 -4.032 0.099 RESID 41 (V): -2.073 0.811 -0.169 -1.475 2.666 0.534 RESID 42 (D): -0.810 -0.429 0.007 2.416 -2.197 0.804 RESID 43 (D): 2.771 -0.061 1.455 -2.333 1.078 0.028 RESID 44 (N): -1.702 0.303 0.149 -1.778 -0.068 -0.244 RESID 45 (G): 2.706 ----- 0.987 0.885 ----- 0.112 RESID 46 (Q): 2.208 -0.045 1.043 0.707 -0.473 0.514 RESID 47 (L): -6.688 0.703 -1.345 0.837 0.427 0.322 RESID 48 (D): 0.657 0.145 -0.099 -0.505 0.161 0.959 RESID 49 (L): -1.222 -0.246 1.051 1.634 1.466 0.162 RESID 50 (A): -1.022 -0.089 3.031 1.044 -1.521 -0.088 RESID 51 (K): 2.115 -0.528 1.573 2.365 -0.117 0.174 RESID 52 (A): -0.073 0.025 -0.581 1.999 -0.856 0.399 RESID 53 (L): 1.814 0.236 1.297 0.695 -0.229 0.881 RESID 54 (K): 0.949 -0.151 0.703 1.068 -0.184 -0.474 RESID 55 (K): -0.098 0.014 0.468 -0.974 -0.720 0.226 RESID 56 (A): -0.516 -0.398 0.693 0.748 -0.176 0.343 RESID 57 (Q): -0.125 -0.240 0.103 1.125 0.118 0.692 RESID 58 (A): -1.787 -0.172 0.071 0.592 -0.582 -0.141 RESID 59 (Q): -0.286 0.341 ----- -3.059 -0.052 0.190 RESID 60 (P): ----- 0.256 0.483 -1.027 -0.004 ----- RESID 61 (D): -0.456 -0.000 -0.306 -1.288 -2.346 0.119 RESID 62 (L): -0.825 0.694 0.755 -0.634 0.317 -0.280 RESID 63 (A): 5.711 -0.245 0.796 0.811 -0.073 0.746 RESID 64 (I): 6.844 0.537 1.230 -1.272 0.918 0.542 RESID 65 (I): -2.594 0.283 -0.279 -0.729 1.417 0.784 RESID 66 (A): -1.560 -0.085 -0.307 0.984 1.466 -0.412 RESID 67 (T): 8.086 -0.412 3.447 -0.293 -5.940 -0.312 RESID 68 (N): 4.578 -0.983 2.709 3.335 2.641 -0.155 RESID 69 (N): -0.380 0.088 -0.991 1.198 -3.169 -0.657 RESID 70 (M): 5.776 -0.045 1.237 0.176 -0.499 0.237 RESID 71 (T): 4.339 0.513 -0.472 0.932 1.679 -0.308 RESID 72 (L): 1.013 -0.044 -0.411 0.321 0.581 0.761 RESID 73 (K): 1.905 0.743 -1.385 0.718 6.304 0.055 RESID 74 (K): 3.626 -0.445 -0.939 0.986 0.299 -0.491 RESID 75 (S): 2.392 0.233 0.682 -0.823 -1.116 -0.139 RESID 76 (F): -5.535 0.055 3.732 0.476 2.398 -1.174 RESID 77 (S): -2.387 0.563 0.108 2.631 -0.106 0.743 RESID 78 (T): -3.745 -0.014 -0.971 -1.764 2.553 -0.547 RESID 79 (L): 0.124 0.554 0.237 0.890 0.736 -0.163 RESID 80 (S): -4.457 -0.043 -1.987 -4.715 -0.300 -0.574 RESID 81 (A): -1.226 0.256 -3.581 -0.478 3.100 1.258 RESID 82 (L): 5.279 0.898 -6.735 -6.255 1.788 1.511 RESID 83 (T): 11.408 0.039 1.392 -9.337 ----- 0.327 RESID 84 (T): -1.919 -0.122 -0.984 0.131 0.306 -0.179 RESID 85 (T): 0.767 -0.083 -0.203 1.212 0.027 -0.625 RESID 86 (L): -2.517 -0.005 0.935 1.520 ----- 0.137 RESID 87 (S): -0.238 0.305 0.547 -2.905 1.205 0.627 RESID 88 (E): -8.508 0.312 -1.565 -1.233 -1.425 0.638 RESID 89 (Q): 5.937 0.481 -1.931 -1.648 1.462 0.307 RESID 90 (L): -2.752 0.365 -0.323 -1.139 -0.574 0.087 RESID 91 (K): 1.697 0.571 -3.592 -1.710 2.494 0.666 RESID 92 (I): -0.052 0.157 0.416 1.869 11.788 -0.134 RESID 93 (E): -10.374 0.387 1.351 0.527 -4.413 -1.572 RESID 94 (G): 2.714 ----- 0.510 0.243 ----- 0.551 RESID 95 (V): -5.537 0.375 1.891 1.315 2.083 0.019 RESID 96 (L): 2.172 0.206 0.508 0.064 -0.289 1.096 RESID 97 (G): 5.018 ----- -0.232 1.703 ----- 0.275 RESID 98 (I): -5.915 -0.100 -1.741 -3.783 -1.744 0.811 RESID 99 (S): -5.499 -0.087 -0.366 0.723 0.207 0.127 RESID 100 (Q): -2.270 0.612 1.042 -1.576 2.392 -0.284 RESID 101 (D): -6.605 -0.638 3.329 2.171 -1.695 0.187 RESID 102 (T): 10.997 0.423 1.819 -3.234 -3.718 -0.155 RESID 103 (Y): 2.527 -0.154 -0.516 -1.788 1.077 0.489 RESID 104 (I): 5.882 0.098 -3.009 -3.332 4.213 0.586 RESID 105 (Q): 3.187 ----- 2.445 -1.504 1.002 -1.206 RESID 106 (N): -0.238 -0.236 1.756 2.752 3.560 -0.632 RESID 107 (I): -4.282 -0.344 -0.586 0.830 -4.260 0.429 RESID 108 (L): 4.024 0.135 -3.998 -0.542 1.104 0.338 RESID 109 (S): 13.529 0.354 0.882 -3.424 1.300 0.465 RESID 110 (H): 0.381 -0.261 -2.861 ----- ----- 0.341 RESID 111 (A): 0.896 -0.025 -3.807 0.872 0.500 0.748 RESID 112 (F): 5.027 ----- 2.195 0.202 2.759 0.478 RESID 113 (C): 2.389 -0.057 4.355 -5.212 4.147 0.673 RESID 114 (D): -4.198 0.290 3.660 -1.424 ----- -0.665 RESID 115 (L): -4.847 0.076 ----- 3.672 -6.128 0.240 RESID 116 (E): ----- -0.164 0.718 1.851 -5.857 ----- RESID 117 (T): -4.982 -0.027 ----- 2.865 0.274 0.179 RESID 119 (K): ----- ----- -1.064 -2.238 ----- ----- RESID 120 (D): -6.246 0.058 -0.930 -1.508 ----- 0.036 RESID 121 (K): 8.171 1.342 ----- 5.260 ----- 0.731 RESID 122 (P): ----- ----- -1.294 3.860 -4.712 ----- RESID 123 (W): 5.010 0.191 ----- -0.065 2.417 1.231 RESID 124 (F): ----- ----- -0.146 4.198 -0.860 ----- RESID 125 (H): -2.860 -0.251 1.768 -1.232 0.080 -0.348 RESID 126 (I): -0.808 0.515 0.361 0.455 2.068 0.878 RESID 127 (N): 4.110 -0.185 -0.958 0.269 -3.017 0.383 RESID 128 (A): 0.447 0.401 0.751 -0.676 1.120 -0.075 RESID 129 (Q): 4.291 0.014 ----- 0.203 -1.595 0.298 RESID 130 (P): ----- ----- 0.796 0.229 -0.329 ----- RESID 131 (D): -3.993 0.029 0.249 -0.980 -2.117 0.293 RESID 132 (A): 0.759 0.112 1.378 0.325 1.401 0.223 RESID 133 (G): 2.592 ----- 1.699 0.215 ----- -0.181 RESID 134 (H): 1.187 -0.240 1.288 1.117 -1.808 0.225 RESID 135 (S): -0.767 0.051 0.531 2.143 -3.337 0.647 RESID 136 (V): 2.910 0.081 1.523 0.804 ----- 0.040 RESID 137 (T): 0.178 -0.907 -1.612 2.633 -1.907 0.374 RESID 138 (S): -8.380 0.398 -0.812 -0.818 0.366 0.713 RESID 139 (Y): 3.628 0.768 2.781 -0.066 -2.936 1.260 RESID 140 (S): -1.342 -0.539 6.255 0.750 1.930 0.697 RESID 141 (Y): -0.096 -0.862 1.149 -4.154 2.449 1.061 RESID 142 (S): 5.506 -0.387 4.055 3.895 0.873 -0.024 RESID 143 (L): 0.072 0.912 3.627 2.836 -1.913 0.612 RESID 144 (F): -4.671 -0.670 1.408 0.981 4.324 0.420 RESID 145 (I): -11.222 -1.545 9.789 4.337 -4.950 -1.231 RESID 146 (V): 1.099 0.556 1.442 -2.676 -1.460 1.265 RESID 147 (S): 4.058 0.050 4.566 1.593 -0.161 -0.412 RESID 148 (Q): -1.453 0.636 -0.791 1.538 -0.912 0.453 RESID 149 (G): 4.292 ----- 0.340 2.346 ----- -0.295 RESID 150 (E): -0.588 0.560 2.214 2.465 -0.329 0.952 RESID 151 (E): -5.054 -0.006 0.243 -0.657 0.372 1.090 RESID 152 (T): -4.105 -0.191 1.965 -0.146 -0.478 -0.282 RESID 153 (G): 1.160 ----- 1.025 2.674 ----- -0.307 RESID 154 (A): 6.966 -0.751 0.284 1.353 -2.548 1.362 RESID 155 (M): 3.293 -0.186 0.272 -1.396 -2.012 -0.387 RESID 156 (M): 1.091 -0.244 0.167 -1.115 -0.834 0.900 RESID 157 (A): -1.531 1.104 0.740 -1.598 3.058 0.220 RESID 158 (A): -4.503 0.902 -2.245 0.134 3.653 0.332 RESID 159 (G): 9.152 ----- ----- -0.919 ----- -1.352 RESID 160 (P): ----- -0.256 -2.210 1.073 2.511 ----- RESID 161 (L): -2.801 -0.006 ----- -1.586 -5.339 -1.964 RESID 162 (I): -1.340 0.101 2.055 1.639 -0.086 -1.243 RESID 163 (I): 5.658 0.301 -0.381 -0.155 0.298 1.212 RESID 164 (T): -0.468 0.626 ----- -0.502 1.071 0.893 RESID 165 (V): -8.038 0.262 -1.282 -0.098 2.894 0.428 RESID 166 (T): -2.305 0.386 ----- -2.548 -3.905 0.489 RESID 167 (P): ----- -0.293 0.319 -5.249 0.912 ----- RESID 168 (N): 1.946 -0.096 -0.144 2.424 -0.608 -0.459 RESID 169 (T): -2.113 0.090 -1.608 -2.345 0.596 0.092 RESID 170 (A): -4.449 0.090 0.878 -1.099 -0.967 -0.286 RESID 171 (I): 4.125 0.313 -0.586 4.003 5.535 0.347 RESID 172 (S): -4.251 0.792 2.812 1.241 1.881 -0.812 RESID 173 (D): -0.987 0.033 0.761 -1.531 -0.209 1.112 RESID 174 (I): 0.348 0.252 1.234 0.390 1.337 0.463 RESID 175 (F): -0.279 ----- 6.160 -1.722 1.469 0.906 RESID 176 (N): -1.982 ----- 2.987 3.175 ----- -0.724 RESID 177 (T): 0.988 1.101 ----- 3.965 4.166 0.071 RESID 178 (K): 5.659 1.639 1.876 6.150 2.222 0.908 RESID 179 (D): 3.161 0.165 1.658 0.078 1.188 -0.473 RESID 180 (W): -11.836 -0.471 ----- 2.889 12.610 0.961 RESID 181 (R): -11.043 0.334 ----- 7.750 ----- 1.282 RESID 182 (L): -4.062 ----- -1.795 5.442 -0.415 -0.716 RESID 183 (T): -8.689 -0.412 -0.005 -4.499 -1.426 -0.141 RESID 184 (L): -3.844 0.499 0.458 0.142 -6.081 0.216 RESID 185 (Q): -4.457 -0.067 ----- 1.369 -2.409 0.002 RESID 186 (K): ----- 0.513 0.959 7.748 -0.182 0.129 RESID 187 (E): -1.173 -0.202 ----- 3.090 3.016 -0.941 RESID 188 (E): -14.287 ----- ----- ----- ----- -0.987 RESID 189 (I): -4.295 -0.431 1.271 -1.887 6.101 -0.587 RESID 190 (T): -17.678 -0.685 1.003 0.182 0.260 -2.418 RESID 191 (I): 1.127 0.830 -0.486 -0.646 2.293 0.441 RESID 192 (G): -0.636 ----- 0.740 -0.123 ----- 1.095 RESID 193 (V): 1.038 0.464 1.210 0.372 3.359 0.518 RESID 194 (K): -0.019 0.643 0.292 -2.008 4.426 0.396 RESID 195 (G): -1.589 ----- -1.397 2.169 ----- -0.251 RESID 196 (F): -4.162 0.379 -0.356 0.163 2.569 -0.250 RESID 197 (Q): -2.506 0.018 2.935 1.665 0.228 -0.544 RESID 198 (V): 1.599 -0.573 0.880 -2.646 ----- 0.473 RESID 199 (V): -12.536 1.670 0.561 -4.684 6.031 0.195 RESID 200 (T): -4.582 0.644 ----- -1.601 2.129 0.723 RESID 201 (P): ----- -0.468 0.495 0.750 0.892 ----- RESID 202 (L): 1.177 -0.018 0.899 2.200 1.529 0.325 DATA CS_STAT_INFO N RMS: 4.956 ppm Count: 188 Average Difference: 0.243 +/- 4.963 ppm DATA CS_STAT_INFO HA RMS: 0.504 ppm Count: 200 Average Difference: -0.073 +/- 0.500 ppm DATA CS_STAT_INFO C RMS: 1.961 ppm Count: 181 Average Difference: -0.483 +/- 1.906 ppm DATA CS_STAT_INFO CA RMS: 2.477 ppm Count: 198 Average Difference: -0.196 +/- 2.476 ppm DATA CS_STAT_INFO CB RMS: 2.714 ppm Count: 176 Average Difference: -0.312 +/- 2.704 ppm DATA CS_STAT_INFO HN RMS: 0.684 ppm Count: 189 Average Difference: -0.136 +/- 0.672 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 2 (S): N 110.845 110.845 117.081 -6.236 RESID 2 (S): HA 4.699 4.699 4.163 0.536 RESID 2 (S): C 173.682 173.682 173.913 -0.231 RESID 2 (S): CA 58.139 58.139 59.149 -1.010 RESID 2 (S): CB 64.156 64.156 62.576 1.580 RESID 2 (S): H 8.128 8.128 8.457 -0.329 RESID 3 (I): N 121.740 121.740 121.838 -0.098 RESID 3 (I): HA 4.472 4.472 4.148 0.324 RESID 3 (I): C 175.412 175.412 175.792 -0.380 RESID 3 (I): CA 60.092 60.092 62.585 -2.493 RESID 3 (I): CB 38.674 38.674 38.705 -0.031 RESID 3 (I): H 7.989 7.989 7.802 0.187 RESID 4 (E): N 125.919 125.919 119.039 6.880 RESID 4 (E): HA 4.536 4.536 4.258 0.278 RESID 4 (E): C 174.727 174.727 175.646 -0.919 RESID 4 (E): CA 55.310 55.310 56.778 -1.468 RESID 4 (E): CB 32.012 32.012 28.745 3.267 RESID 4 (E): H 8.470 8.470 8.056 0.414 RESID 5 (I): N 123.008 123.008 119.946 3.062 RESID 5 (I): HA 4.380 4.380 4.490 -0.110 RESID 5 (I): C 178.551 178.551 175.223 3.328 RESID 5 (I): CA 59.914 59.914 59.618 0.296 RESID 5 (I): CB 39.507 39.507 39.756 -0.249 RESID 5 (I): H 8.222 8.222 7.272 0.950 RESID 6 (Y): N 109.451 109.451 120.174 -10.723 RESID 6 (Y): HA 4.147 4.147 4.994 -0.847 RESID 6 (Y): CA 63.733 63.733 60.156 3.577 RESID 6 (Y): H 7.513 7.513 8.546 -1.033 RESID 7 (P): HA 4.299 4.299 4.407 -0.108 RESID 7 (P): C 174.342 174.342 175.735 -1.393 RESID 7 (P): CA 56.962 56.962 64.351 -7.389 RESID 7 (P): CB 34.507 34.507 30.158 4.349 RESID 8 (D): N 117.358 117.358 121.650 -4.292 RESID 8 (D): HA 4.704 4.704 4.537 0.167 RESID 8 (D): C 176.579 176.579 174.989 1.590 RESID 8 (D): CA 53.354 53.354 55.344 -1.990 RESID 8 (D): CB 40.121 40.121 41.421 -1.300 RESID 8 (D): H 7.904 7.904 8.408 -0.504 RESID 9 (D): N 121.829 121.829 119.390 2.439 RESID 9 (D): HA 4.323 4.323 4.624 -0.301 RESID 9 (D): C 177.323 177.323 176.101 1.222 RESID 9 (D): CA 56.284 56.284 54.375 1.909 RESID 9 (D): CB 40.717 40.717 41.596 -0.879 RESID 9 (D): H 8.196 8.196 8.308 -0.112 RESID 10 (G): N 107.549 107.549 106.750 0.799 RESID 10 (G): C 174.186 174.186 172.774 1.412 RESID 10 (G): CA 45.278 45.278 45.163 0.115 RESID 10 (G): H 8.569 8.569 8.359 0.210 RESID 11 (N): N 118.906 118.906 116.370 2.536 RESID 11 (N): HA 4.500 4.500 4.802 -0.302 RESID 11 (N): C 174.569 174.569 173.297 1.272 RESID 11 (N): CA 53.962 53.962 53.541 0.421 RESID 11 (N): CB 37.494 37.494 41.103 -3.609 RESID 11 (N): H 8.401 8.401 7.998 0.403 RESID 12 (T): N 123.337 123.337 116.043 7.294 RESID 12 (T): HA 5.372 5.372 4.385 0.987 RESID 12 (T): C 169.440 169.440 173.008 -3.568 RESID 12 (T): CA 57.228 57.228 62.264 -5.036 RESID 12 (T): CB 72.050 72.050 69.916 2.134 RESID 12 (T): H 8.924 8.924 8.230 0.694 RESID 13 (L): N 113.368 113.368 124.850 -11.482 RESID 13 (L): HA 4.728 4.728 4.332 0.396 RESID 13 (L): CA 58.007 58.007 55.072 2.935 RESID 13 (L): H 7.287 7.287 7.679 -0.392 RESID 14 (P): HA 4.007 4.007 4.339 -0.332 RESID 14 (P): C 174.250 174.250 176.131 -1.881 RESID 14 (P): CA 59.901 59.901 64.526 -4.625 RESID 14 (P): CB 35.910 35.910 31.691 4.219 RESID 15 (Y): N 113.244 113.244 116.390 -3.146 RESID 15 (Y): HA 5.086 5.086 4.709 0.377 RESID 15 (Y): C 173.670 173.670 175.257 -1.587 RESID 15 (Y): CA 57.443 57.443 59.110 -1.667 RESID 15 (Y): CB 39.710 39.710 38.996 0.714 RESID 15 (Y): H 7.966 7.966 7.598 0.368 RESID 16 (Q): N 126.124 126.124 116.030 10.094 RESID 16 (Q): HA 5.531 5.531 4.108 1.423 RESID 16 (Q): C 174.055 174.055 174.260 -0.205 RESID 16 (Q): CA 60.083 60.083 56.589 3.494 RESID 16 (Q): CB 27.234 27.234 27.018 0.216 RESID 16 (Q): H 7.339 7.339 7.795 -0.456 RESID 17 (V): N 119.464 119.464 117.657 1.807 RESID 17 (V): HA 3.766 3.766 4.447 -0.681 RESID 17 (V): C 173.940 173.940 174.930 -0.990 RESID 17 (V): CA 62.021 62.021 60.357 1.664 RESID 17 (V): CB 32.639 32.639 32.989 -0.350 RESID 17 (V): H 7.821 7.821 7.758 0.063 RESID 18 (F): N 125.732 125.732 127.459 -1.727 RESID 18 (F): HA 4.767 4.767 4.530 0.237 RESID 18 (F): C 176.303 176.303 173.750 2.553 RESID 18 (F): CA 57.023 57.023 59.334 -2.311 RESID 18 (F): CB 42.114 42.114 39.878 2.236 RESID 18 (F): H 9.038 9.038 8.750 0.288 RESID 19 (L): N 119.111 119.111 118.432 0.679 RESID 19 (L): HA 4.463 4.463 4.801 -0.338 RESID 19 (L): C 177.889 177.889 176.452 1.437 RESID 19 (L): CA 58.199 58.199 55.286 2.913 RESID 19 (L): CB 42.003 42.003 40.740 1.263 RESID 19 (L): H 8.067 8.067 7.959 0.108 RESID 20 (N): N 128.285 128.285 118.864 9.421 RESID 20 (N): HA 4.522 4.522 4.693 -0.171 RESID 20 (N): C 173.317 173.317 174.716 -1.399 RESID 20 (N): CA 55.265 55.265 54.169 1.096 RESID 20 (N): CB 38.344 38.344 39.181 -0.837 RESID 20 (N): H 8.604 8.604 8.322 0.282 RESID 21 (L): N 120.695 120.695 114.317 6.378 RESID 21 (L): HA 4.998 4.998 4.586 0.412 RESID 21 (L): C 176.515 176.515 175.244 1.271 RESID 21 (L): CA 53.286 53.286 53.355 -0.069 RESID 21 (L): CB 42.472 42.472 45.297 -2.825 RESID 21 (L): H 8.460 8.460 7.486 0.974 RESID 22 (E): N 125.375 125.375 120.349 5.026 RESID 22 (E): HA 4.184 4.184 4.219 -0.035 RESID 22 (E): C 176.500 176.500 175.495 1.005 RESID 22 (E): CA 58.476 58.476 56.872 1.604 RESID 22 (E): CB 30.698 30.698 29.623 1.075 RESID 22 (E): H 8.137 8.137 8.511 -0.374 RESID 23 (N): N 117.223 117.223 122.373 -5.150 RESID 23 (N): HA 4.891 4.891 4.830 0.061 RESID 23 (N): C 175.483 175.483 174.783 0.700 RESID 23 (N): CA 51.654 51.654 52.069 -0.415 RESID 23 (N): CB 39.569 39.569 41.299 -1.730 RESID 23 (N): H 8.826 8.826 8.702 0.124 RESID 24 (E): N 123.855 123.855 120.499 3.356 RESID 24 (E): HA 4.008 4.008 4.330 -0.322 RESID 24 (E): C 177.677 177.677 175.719 1.958 RESID 24 (E): CA 58.284 58.284 56.430 1.854 RESID 24 (E): CB 28.833 28.833 30.663 -1.830 RESID 24 (E): H 8.969 8.969 8.615 0.354 RESID 25 (H): N 119.645 119.645 115.367 4.278 RESID 25 (H): HA 4.290 4.290 4.733 -0.443 RESID 25 (H): C 176.282 176.282 174.204 2.078 RESID 25 (H): CA 58.186 58.186 55.122 3.064 RESID 25 (H): CB 28.265 28.265 29.988 -1.723 RESID 25 (H): H 8.657 8.657 7.851 0.806 RESID 26 (Y): N 115.549 115.549 119.997 -4.448 RESID 26 (Y): HA 4.723 4.723 4.330 0.393 RESID 26 (Y): C 174.012 174.012 175.952 -1.940 RESID 26 (Y): CA 58.845 58.845 58.425 0.420 RESID 26 (Y): CB 37.452 37.452 36.358 1.094 RESID 26 (Y): H 7.534 7.534 8.719 -1.185 RESID 27 (Y): N 122.147 122.147 120.890 1.257 RESID 27 (Y): HA 3.722 3.722 4.084 -0.362 RESID 27 (Y): C 176.238 176.238 175.760 0.478 RESID 27 (Y): CA 62.593 62.593 60.299 2.294 RESID 27 (Y): CB 38.998 38.998 38.483 0.515 RESID 27 (Y): H 7.640 7.640 7.822 -0.182 RESID 28 (A): N 119.007 119.007 115.189 3.818 RESID 28 (A): HA 3.900 3.900 4.516 -0.616 RESID 28 (A): C 180.657 180.657 177.827 2.830 RESID 28 (A): CA 55.707 55.707 52.228 3.479 RESID 28 (A): CB 17.476 17.476 20.467 -2.991 RESID 28 (A): H 8.448 8.448 7.984 0.464 RESID 29 (Q): N 119.820 119.820 119.513 0.307 RESID 29 (Q): HA 3.893 3.893 4.166 -0.273 RESID 29 (Q): C 177.636 177.636 177.570 0.066 RESID 29 (Q): CA 59.005 59.005 57.791 1.214 RESID 29 (Q): CB 27.765 27.765 28.362 -0.597 RESID 29 (Q): H 8.079 8.079 7.962 0.117 RESID 30 (A): N 121.467 121.467 118.782 2.685 RESID 30 (A): HA 4.057 4.057 4.165 -0.108 RESID 30 (A): C 178.910 178.910 177.769 1.141 RESID 30 (A): CA 55.336 55.336 53.658 1.678 RESID 30 (A): CB 20.049 20.049 18.237 1.812 RESID 30 (A): H 7.941 7.941 8.412 -0.471 RESID 31 (I): N 115.706 115.706 117.328 -1.622 RESID 31 (I): HA 3.388 3.388 3.827 -0.439 RESID 31 (I): C 178.574 178.574 177.760 0.814 RESID 31 (I): CA 61.960 61.960 63.404 -1.444 RESID 31 (I): CB 35.538 35.538 37.983 -2.446 RESID 31 (I): H 7.924 7.924 7.296 0.628 RESID 32 (Q): N 120.527 120.527 118.473 2.054 RESID 32 (Q): HA 3.897 3.897 4.098 -0.201 RESID 32 (Q): C 179.467 179.467 177.858 1.609 RESID 32 (Q): CA 59.283 59.283 58.279 1.004 RESID 32 (Q): CB 28.110 28.110 28.851 -0.741 RESID 32 (Q): H 7.831 7.831 7.848 -0.017 RESID 33 (L): N 121.489 121.489 113.571 7.918 RESID 33 (L): HA 4.024 4.024 4.674 -0.650 RESID 33 (L): C 177.698 177.698 177.869 -0.171 RESID 33 (L): CA 57.997 57.997 53.396 4.601 RESID 33 (L): CB 41.831 41.831 40.372 1.459 RESID 33 (L): H 7.766 7.766 7.406 0.360 RESID 34 (A): N 118.091 118.091 125.150 -7.059 RESID 34 (A): HA 3.020 3.020 3.971 -0.951 RESID 34 (A): C 180.768 180.768 179.513 1.255 RESID 34 (A): CA 53.998 53.998 55.460 -1.462 RESID 34 (A): CB 17.510 17.510 18.438 -0.928 RESID 34 (A): H 7.556 7.556 8.173 -0.617 RESID 35 (Q): N 116.676 116.676 116.367 0.309 RESID 35 (Q): HA 3.796 3.796 4.152 -0.356 RESID 35 (Q): C 178.097 178.097 177.627 0.470 RESID 35 (Q): CA 57.865 57.865 57.904 -0.039 RESID 35 (Q): CB 28.009 28.009 27.910 0.100 RESID 35 (Q): H 8.334 8.334 8.567 -0.233 RESID 36 (L): N 121.639 121.639 119.012 2.627 RESID 36 (L): HA 3.839 3.839 4.288 -0.449 RESID 36 (L): C 177.917 177.917 178.543 -0.626 RESID 36 (L): CA 57.894 57.894 56.954 0.940 RESID 36 (L): CB 42.007 42.007 42.210 -0.203 RESID 36 (L): H 7.494 7.494 7.592 -0.098 RESID 37 (F): N 110.907 110.907 120.137 -9.230 RESID 37 (F): HA 4.607 4.607 4.116 0.491 RESID 37 (F): C 175.657 175.657 176.544 -0.887 RESID 37 (F): CA 57.789 57.789 60.295 -2.506 RESID 37 (F): CB 38.606 38.606 39.623 -1.017 RESID 37 (F): H 6.188 6.188 8.593 -2.405 RESID 38 (A): N 117.990 117.990 118.111 -0.121 RESID 38 (A): HA 3.407 3.407 3.833 -0.426 RESID 38 (A): C 176.798 176.798 176.826 -0.028 RESID 38 (A): CA 55.121 55.121 53.489 1.632 RESID 38 (A): CB 20.249 20.249 18.278 1.971 RESID 38 (A): H 6.927 6.927 8.196 -1.269 RESID 39 (H): N 109.894 109.894 116.394 -6.500 RESID 39 (H): HA 4.732 4.732 4.579 0.153 RESID 39 (H): C 175.839 175.839 176.006 -0.167 RESID 39 (H): CA 54.276 54.276 57.789 -3.513 RESID 39 (H): CB 27.930 27.930 32.256 -4.326 RESID 39 (H): H 8.714 8.714 7.547 1.167 RESID 40 (E): N 123.721 123.721 118.290 5.431 RESID 40 (E): HA 4.700 4.700 4.421 0.279 RESID 40 (E): C 174.477 174.477 175.681 -1.204 RESID 40 (E): CA 53.657 53.657 55.626 -1.969 RESID 40 (E): CB 25.235 25.235 29.170 -3.935 RESID 40 (E): H 7.704 7.704 7.631 0.073 RESID 41 (V): N 109.801 109.801 114.282 -4.481 RESID 41 (V): HA 5.044 5.044 4.246 0.798 RESID 41 (V): C 175.170 175.170 175.846 -0.676 RESID 41 (V): CA 58.201 58.201 59.267 -1.066 RESID 41 (V): CB 35.753 35.753 32.566 3.187 RESID 41 (V): H 7.288 7.288 6.932 0.356 RESID 42 (D): N 119.336 119.336 119.037 0.299 RESID 42 (D): HA 4.316 4.316 4.718 -0.402 RESID 42 (D): C 177.063 177.063 177.544 -0.481 RESID 42 (D): CA 55.380 55.380 53.115 2.265 RESID 42 (D): CB 41.324 41.324 43.350 -2.026 RESID 42 (D): H 8.665 8.665 7.830 0.835 RESID 43 (D): N 121.828 121.828 119.988 1.840 RESID 43 (D): HA 4.316 4.316 4.326 -0.010 RESID 43 (D): C 178.148 178.148 177.431 0.717 RESID 43 (D): CA 53.939 53.939 57.722 -3.783 RESID 43 (D): CB 41.732 41.732 40.634 1.098 RESID 43 (D): H 8.511 8.511 8.808 -0.297 RESID 44 (N): N 116.193 116.193 117.625 -1.432 RESID 44 (N): HA 4.850 4.850 4.502 0.348 RESID 44 (N): C 175.670 175.670 175.599 0.071 RESID 44 (N): CA 52.699 52.699 54.959 -2.260 RESID 44 (N): CB 39.578 39.578 39.622 -0.044 RESID 44 (N): H 8.286 8.286 8.357 -0.071 RESID 45 (G): N 108.325 108.325 104.753 3.572 RESID 45 (G): C 173.600 173.600 172.559 1.041 RESID 45 (G): CA 45.470 45.470 44.640 0.830 RESID 45 (G): H 8.010 8.010 7.858 0.152 RESID 46 (Q): N 120.227 120.227 117.036 3.191 RESID 46 (Q): HA 4.300 4.300 4.313 -0.013 RESID 46 (Q): C 175.878 175.878 174.837 1.041 RESID 46 (Q): CA 54.075 54.075 53.227 0.848 RESID 46 (Q): CB 29.715 29.715 30.356 -0.641 RESID 46 (Q): H 8.056 8.056 7.652 0.404 RESID 47 (L): N 115.545 115.545 122.231 -6.686 RESID 47 (L): HA 4.695 4.695 3.887 0.808 RESID 47 (L): C 174.340 174.340 175.651 -1.311 RESID 47 (L): CA 56.682 56.682 55.748 0.934 RESID 47 (L): CB 42.708 42.708 42.228 0.480 RESID 47 (L): H 8.714 8.714 8.304 0.410 RESID 48 (D): N 128.549 128.549 128.076 0.473 RESID 48 (D): HA 4.832 4.832 4.669 0.163 RESID 48 (D): C 176.187 176.187 176.375 -0.188 RESID 48 (D): CA 52.023 52.023 52.577 -0.554 RESID 48 (D): CB 42.129 42.129 41.759 0.370 RESID 48 (D): H 8.954 8.954 7.967 0.987 RESID 49 (L): N 125.216 125.216 126.598 -1.382 RESID 49 (L): HA 3.931 3.931 4.158 -0.227 RESID 49 (L): C 178.573 178.573 177.649 0.924 RESID 49 (L): CA 58.097 58.097 56.582 1.515 RESID 49 (L): CB 42.064 42.064 40.544 1.520 RESID 49 (L): H 8.964 8.964 8.794 0.170 RESID 50 (A): N 121.199 121.199 122.261 -1.062 RESID 50 (A): HA 4.081 4.081 4.151 -0.070 RESID 50 (A): C 181.434 181.434 178.469 2.965 RESID 50 (A): CA 55.341 55.341 54.355 0.986 RESID 50 (A): CB 17.839 17.839 19.315 -1.476 RESID 50 (A): H 8.108 8.108 8.161 -0.053 RESID 51 (K): N 120.307 120.307 118.061 2.246 RESID 51 (K): HA 3.924 3.924 4.459 -0.535 RESID 51 (K): C 180.089 180.089 178.579 1.510 RESID 51 (K): CA 59.879 59.879 57.508 2.371 RESID 51 (K): CB 33.168 33.168 33.319 -0.151 RESID 51 (K): H 7.833 7.833 7.655 0.178 RESID 52 (A): N 123.136 123.136 123.309 -0.173 RESID 52 (A): HA 4.254 4.254 4.227 0.027 RESID 52 (A): C 177.962 177.962 178.495 -0.533 RESID 52 (A): CA 55.948 55.948 54.031 1.917 RESID 52 (A): CB 17.214 17.214 18.113 -0.899 RESID 52 (A): H 9.070 9.070 8.766 0.304 RESID 53 (L): N 120.525 120.525 118.847 1.678 RESID 53 (L): HA 4.331 4.331 4.098 0.233 RESID 53 (L): C 178.745 178.745 177.374 1.371 RESID 53 (L): CA 58.017 58.017 57.381 0.636 RESID 53 (L): CB 41.701 41.701 42.016 -0.315 RESID 53 (L): H 8.614 8.614 7.653 0.961 RESID 54 (K): N 118.646 118.646 117.540 1.106 RESID 54 (K): HA 4.019 4.019 4.184 -0.165 RESID 54 (K): C 179.576 179.576 178.707 0.869 RESID 54 (K): CA 59.384 59.384 58.148 1.236 RESID 54 (K): CB 32.324 32.324 32.539 -0.215 RESID 54 (K): H 7.415 7.415 7.896 -0.481 RESID 55 (K): N 120.303 120.303 120.594 -0.291 RESID 55 (K): HA 4.119 4.119 4.100 0.019 RESID 55 (K): C 179.095 179.095 178.562 0.533 RESID 55 (K): CA 58.222 58.222 59.196 -0.974 RESID 55 (K): CB 31.692 31.692 32.426 -0.734 RESID 55 (K): H 7.968 7.968 7.743 0.225 RESID 56 (A): N 121.141 121.141 121.836 -0.695 RESID 56 (A): HA 4.103 4.103 4.462 -0.359 RESID 56 (A): C 179.853 179.853 179.653 0.200 RESID 56 (A): CA 55.389 55.389 54.759 0.630 RESID 56 (A): CB 18.272 18.272 18.389 -0.117 RESID 56 (A): H 8.459 8.459 8.216 0.243 RESID 57 (Q): N 115.455 115.455 117.630 -2.175 RESID 57 (Q): HA 3.947 3.947 4.203 -0.256 RESID 57 (Q): C 176.579 176.579 176.473 0.106 RESID 57 (Q): CA 57.942 57.942 57.331 0.611 RESID 57 (Q): CB 28.596 28.596 28.043 0.553 RESID 57 (Q): H 8.324 8.324 7.712 0.612 RESID 58 (A): N 118.966 118.966 120.419 -1.453 RESID 58 (A): HA 4.336 4.336 4.498 -0.162 RESID 58 (A): C 177.280 177.280 176.929 0.351 RESID 58 (A): CA 52.056 52.056 51.291 0.765 RESID 58 (A): CB 19.187 19.187 19.622 -0.435 RESID 58 (A): H 7.305 7.305 7.434 -0.129 RESID 59 (Q): N 119.797 119.797 119.918 -0.121 RESID 59 (Q): HA 4.668 4.668 4.306 0.362 RESID 59 (Q): CA 52.192 52.192 55.092 -2.900 RESID 59 (Q): CB 28.427 28.427 28.659 -0.232 RESID 59 (Q): H 7.470 7.470 7.338 0.133 RESID 60 (P): HA 4.431 4.431 4.185 0.246 RESID 60 (P): C 177.027 177.027 176.483 0.544 RESID 60 (P): CA 64.286 64.286 65.161 -0.875 RESID 60 (P): CB 32.110 32.110 32.112 -0.002 RESID 61 (D): N 114.032 114.032 115.158 -1.126 RESID 61 (D): HA 4.568 4.568 4.584 -0.016 RESID 61 (D): C 175.235 175.235 175.448 -0.213 RESID 61 (D): CA 53.786 53.786 54.979 -1.193 RESID 61 (D): CB 39.617 39.617 41.781 -2.164 RESID 61 (D): H 8.579 8.579 8.355 0.224 RESID 62 (L): N 119.064 119.064 120.212 -1.148 RESID 62 (L): HA 5.154 5.154 4.497 0.657 RESID 62 (L): C 175.857 175.857 174.837 1.020 RESID 62 (L): CA 53.730 53.730 54.207 -0.477 RESID 62 (L): CB 44.617 44.617 44.102 0.515 RESID 62 (L): H 7.494 7.494 7.756 -0.262 RESID 63 (A): N 123.325 123.325 117.761 5.564 RESID 63 (A): HA 4.772 4.772 4.986 -0.214 RESID 63 (A): C 176.609 176.609 175.732 0.877 RESID 63 (A): CA 50.875 50.875 50.089 0.786 RESID 63 (A): CB 21.136 21.136 21.204 -0.068 RESID 63 (A): H 8.317 8.317 7.550 0.767 RESID 64 (I): N 123.630 123.630 116.656 6.974 RESID 64 (I): HA 4.377 4.377 3.884 0.493 RESID 64 (I): C 176.955 176.955 175.574 1.381 RESID 64 (I): CA 62.104 62.104 63.335 -1.231 RESID 64 (I): CB 37.784 37.784 36.741 1.043 RESID 64 (I): H 8.935 8.935 8.391 0.544 RESID 65 (I): N 123.488 123.488 126.041 -2.553 RESID 65 (I): HA 4.580 4.580 4.329 0.251 RESID 65 (I): C 175.289 175.289 176.210 -0.921 RESID 65 (I): CA 60.217 60.217 61.362 -1.145 RESID 65 (I): CB 40.686 40.686 39.098 1.588 RESID 65 (I): H 8.739 8.739 8.097 0.642 RESID 66 (A): N 122.210 122.210 123.820 -1.610 RESID 66 (A): HA 4.679 4.679 4.707 -0.028 RESID 66 (A): C 175.132 175.132 175.571 -0.439 RESID 66 (A): CA 52.492 52.492 51.392 1.100 RESID 66 (A): CB 22.181 22.181 20.942 1.239 RESID 66 (A): H 7.653 7.653 8.057 -0.404 RESID 67 (T): N 124.268 124.268 116.947 7.321 RESID 67 (T): HA 4.170 4.170 4.601 -0.431 RESID 67 (T): C 177.029 177.029 173.388 3.641 RESID 67 (T): CA 60.565 60.565 60.966 -0.401 RESID 67 (T): CB 62.330 62.330 67.845 -5.515 RESID 67 (T): H 8.351 8.351 8.617 -0.266 RESID 68 (N): N 125.730 125.730 120.794 4.936 RESID 68 (N): HA 4.084 4.084 5.024 -0.940 RESID 68 (N): C 176.256 176.256 173.371 2.885 RESID 68 (N): CA 55.266 55.266 52.038 3.228 RESID 68 (N): CB 43.850 43.850 41.199 2.651 RESID 68 (N): H 7.953 7.953 8.360 -0.407 RESID 69 (N): N 117.824 117.824 118.193 -0.369 RESID 69 (N): HA 5.144 5.144 5.301 -0.157 RESID 69 (N): C 173.049 173.049 174.190 -1.141 RESID 69 (N): CA 53.574 53.574 52.281 1.293 RESID 69 (N): CB 38.978 38.978 42.092 -3.114 RESID 69 (N): H 7.794 7.794 8.440 -0.646 RESID 70 (M): N 122.784 122.784 117.754 5.030 RESID 70 (M): HA 4.836 4.836 5.051 -0.215 RESID 70 (M): C 175.372 175.372 174.281 1.091 RESID 70 (M): CA 55.018 55.018 54.880 0.138 RESID 70 (M): CB 36.276 36.276 36.479 -0.203 RESID 70 (M): H 8.859 8.859 8.450 0.409 RESID 71 (T): N 120.043 120.043 115.185 4.858 RESID 71 (T): HA 5.166 5.166 4.508 0.658 RESID 71 (T): C 172.842 172.842 172.965 -0.123 RESID 71 (T): CA 62.301 62.301 61.330 0.971 RESID 71 (T): CB 71.265 71.265 68.826 2.439 RESID 71 (T): H 8.601 8.601 8.463 0.138 RESID 72 (L): N 127.863 127.863 126.693 1.170 RESID 72 (L): HA 4.694 4.694 4.703 -0.009 RESID 72 (L): C 174.078 174.078 174.239 -0.161 RESID 72 (L): CA 54.032 54.032 53.846 0.187 RESID 72 (L): CB 45.528 45.528 45.441 0.087 RESID 72 (L): H 9.352 9.352 8.385 0.967 RESID 73 (K): N 125.476 125.476 123.269 2.207 RESID 73 (K): HA 5.349 5.349 4.976 0.373 RESID 73 (K): C 172.921 172.921 174.457 -1.536 RESID 73 (K): CA 55.520 55.520 54.029 1.491 RESID 73 (K): CB 41.942 41.942 35.735 6.207 RESID 73 (K): H 8.518 8.518 8.307 0.210 RESID 74 (K): N 124.268 124.268 120.633 3.635 RESID 74 (K): HA 4.357 4.357 4.701 -0.344 RESID 74 (K): C 174.009 174.009 174.768 -0.759 RESID 74 (K): CA 55.197 55.197 54.089 1.108 RESID 74 (K): CB 35.994 35.994 35.092 0.902 RESID 74 (K): H 8.363 8.363 8.811 -0.448 RESID 75 (S): N 115.492 115.492 113.766 1.726 RESID 75 (S): HA 4.728 4.728 4.489 0.239 RESID 75 (S): C 174.256 174.256 173.033 1.223 RESID 75 (S): CA 56.819 56.819 58.151 -1.332 RESID 75 (S): CB 63.812 63.812 65.057 -1.245 RESID 75 (S): H 7.890 7.890 8.153 -0.263 RESID 76 (F): N 114.848 114.848 122.951 -8.103 RESID 76 (F): HA 4.724 4.724 4.688 0.036 RESID 76 (F): C 178.601 178.601 175.267 3.334 RESID 76 (F): CA 57.448 57.448 58.478 -1.030 RESID 76 (F): CB 40.963 40.963 39.214 1.749 RESID 76 (F): H 7.298 7.298 8.490 -1.192 RESID 77 (S): N 112.940 112.940 114.754 -1.814 RESID 77 (S): HA 4.700 4.700 4.568 0.132 RESID 77 (S): C 174.549 174.549 173.427 1.122 RESID 77 (S): CA 60.663 60.663 58.152 2.511 RESID 77 (S): CB 63.636 63.636 63.858 -0.223 RESID 77 (S): H 8.187 8.187 7.732 0.455 RESID 78 (T): N 107.509 107.509 112.139 -4.630 RESID 78 (T): HA 4.526 4.526 4.452 0.074 RESID 78 (T): C 174.395 174.395 175.276 -0.881 RESID 78 (T): CA 58.984 58.984 61.273 -2.289 RESID 78 (T): CB 73.039 73.039 70.139 2.900 RESID 78 (T): H 7.367 7.367 8.009 -0.642 RESID 79 (L): N 123.239 123.239 122.737 0.502 RESID 79 (L): HA 4.737 4.737 4.076 0.661 RESID 79 (L): C 178.430 178.430 178.483 -0.053 RESID 79 (L): CA 57.381 57.381 56.534 0.847 RESID 79 (L): CB 41.984 41.984 41.533 0.451 RESID 79 (L): H 8.698 8.698 8.681 0.017 RESID 80 (S): N 111.862 111.862 114.644 -2.782 RESID 80 (S): HA 4.103 4.103 4.149 -0.046 RESID 80 (S): C 174.109 174.109 175.753 -1.644 RESID 80 (S): CA 57.264 57.264 61.262 -3.998 RESID 80 (S): CB 62.146 62.146 62.627 -0.480 RESID 80 (S): H 7.910 7.910 8.363 -0.453 RESID 81 (A): N 121.743 121.743 123.263 -1.520 RESID 81 (A): HA 4.742 4.742 4.454 0.288 RESID 81 (A): C 175.519 175.519 179.020 -3.501 RESID 81 (A): CA 53.691 53.691 53.857 -0.166 RESID 81 (A): CB 21.785 21.785 18.900 2.885 RESID 81 (A): H 8.963 8.963 7.619 1.344 RESID 82 (L): N 125.158 125.158 120.034 5.124 RESID 82 (L): HA 5.011 5.011 4.068 0.943 RESID 82 (L): C 172.592 172.592 179.122 -6.530 RESID 82 (L): CA 51.661 51.661 58.142 -6.481 RESID 82 (L): CB 43.174 43.174 41.356 1.818 RESID 82 (L): H 9.094 9.094 7.664 1.430 RESID 83 (T): N 120.865 120.865 109.309 11.556 RESID 83 (T): HA 4.068 4.068 4.065 0.003 RESID 83 (T): C 177.889 177.889 176.929 0.960 RESID 83 (T): CA 56.557 56.557 65.741 -9.184 RESID 83 (T): H 8.413 8.413 7.768 0.645 RESID 84 (T): N 117.148 117.148 119.164 -2.016 RESID 84 (T): HA 3.875 3.875 4.068 -0.193 RESID 84 (T): C 175.847 175.847 176.381 -0.534 RESID 84 (T): CA 67.025 67.025 67.148 -0.123 RESID 84 (T): CB 68.474 68.474 68.184 0.290 RESID 84 (T): H 7.643 7.643 7.519 0.124 RESID 85 (T): N 119.316 119.316 117.737 1.579 RESID 85 (T): HA 3.941 3.941 4.191 -0.250 RESID 85 (T): C 175.909 175.909 176.275 -0.366 RESID 85 (T): CA 67.303 67.303 65.501 1.802 RESID 85 (T): CB 68.646 68.646 68.808 -0.162 RESID 85 (T): H 7.636 7.636 7.946 -0.310 RESID 86 (L): N 118.332 118.332 121.676 -3.344 RESID 86 (L): HA 4.128 4.128 4.021 0.107 RESID 86 (L): C 177.863 177.863 177.559 0.304 RESID 86 (L): CA 58.635 58.635 57.670 0.965 RESID 86 (L): H 7.665 7.665 7.870 -0.205 RESID 87 (S): N 112.919 112.919 112.598 0.321 RESID 87 (S): HA 4.513 4.513 4.222 0.291 RESID 87 (S): C 177.902 177.902 177.152 0.750 RESID 87 (S): CA 58.120 58.120 60.732 -2.612 RESID 87 (S): CB 64.117 64.117 63.100 1.017 RESID 87 (S): H 8.335 8.335 8.004 0.331 RESID 88 (E): N 114.548 114.548 123.614 -9.066 RESID 88 (E): HA 4.348 4.348 4.047 0.301 RESID 88 (E): C 176.080 176.080 178.175 -2.095 RESID 88 (E): CA 58.155 58.155 59.398 -1.243 RESID 88 (E): CB 28.284 28.284 29.688 -1.403 RESID 88 (E): H 8.342 8.342 7.684 0.658 RESID 89 (Q): N 120.634 120.634 115.172 5.462 RESID 89 (Q): HA 4.854 4.854 4.365 0.489 RESID 89 (Q): C 176.008 176.008 178.015 -2.007 RESID 89 (Q): CA 54.171 54.171 56.379 -2.208 RESID 89 (Q): CB 29.738 29.738 28.188 1.550 RESID 89 (Q): H 8.051 8.051 8.642 -0.591 RESID 90 (L): N 120.656 120.656 122.938 -2.282 RESID 90 (L): HA 4.493 4.493 4.308 0.185 RESID 90 (L): C 177.095 177.095 177.621 -0.526 RESID 90 (L): CA 55.444 55.444 55.853 -0.409 RESID 90 (L): CB 41.449 41.449 41.888 -0.439 RESID 90 (L): H 8.183 8.183 7.939 0.244 RESID 91 (K): N 121.389 121.389 119.366 2.023 RESID 91 (K): HA 4.572 4.572 4.105 0.467 RESID 91 (K): C 174.205 174.205 177.173 -2.968 RESID 91 (K): CA 57.404 57.404 59.097 -1.694 RESID 91 (K): CB 34.423 34.423 32.514 1.909 RESID 91 (K): H 8.301 8.301 7.512 0.789 RESID 92 (I): N 118.304 118.304 118.580 -0.276 RESID 92 (I): HA 4.182 4.182 4.071 0.111 RESID 92 (I): C 175.952 175.952 175.934 0.018 RESID 92 (I): CA 63.586 63.586 61.783 1.803 RESID 92 (I): CB 48.652 48.652 37.543 11.109 RESID 92 (I): H 7.352 7.352 7.542 -0.190 RESID 93 (E): N 110.376 110.376 120.597 -10.221 RESID 93 (E): HA 4.724 4.724 4.269 0.455 RESID 93 (E): C 177.619 177.619 176.561 1.058 RESID 93 (E): CA 55.655 55.655 55.554 0.101 RESID 93 (E): CB 24.953 24.953 29.240 -4.287 RESID 93 (E): H 5.915 5.915 7.364 -1.449 RESID 94 (G): N 110.446 110.446 106.707 3.739 RESID 94 (G): C 173.984 173.984 175.249 -1.265 RESID 94 (G): CA 45.405 45.405 45.051 0.354 RESID 94 (G): H 8.528 8.528 7.738 0.790 RESID 95 (V): N 113.666 113.666 117.929 -4.263 RESID 95 (V): HA 4.399 4.399 4.122 0.277 RESID 95 (V): C 177.063 177.063 174.642 2.421 RESID 95 (V): CA 63.307 63.307 62.080 1.227 RESID 95 (V): CB 32.404 32.404 29.881 2.523 RESID 95 (V): H 8.079 8.079 8.093 -0.014 RESID 96 (L): N 121.818 121.818 120.684 1.134 RESID 96 (L): HA 4.718 4.718 4.693 0.025 RESID 96 (L): C 177.782 177.782 178.596 -0.814 RESID 96 (L): CA 55.470 55.470 55.160 0.310 RESID 96 (L): CB 42.155 42.155 42.820 -0.665 RESID 96 (L): H 8.522 8.522 7.635 0.887 RESID 97 (G): N 109.906 109.906 107.312 2.594 RESID 97 (G): C 173.960 173.960 174.246 -0.286 RESID 97 (G): CA 45.365 45.365 43.940 1.425 RESID 97 (G): H 8.332 8.332 8.211 0.121 RESID 98 (I): N 115.387 115.387 121.354 -5.967 RESID 98 (I): HA 3.771 3.771 3.830 -0.059 RESID 98 (I): C 173.960 173.960 175.713 -1.753 RESID 98 (I): CA 58.168 58.168 62.230 -4.062 RESID 98 (I): CB 37.123 37.123 38.907 -1.784 RESID 98 (I): H 8.106 8.106 7.481 0.625 RESID 99 (S): N 115.354 115.354 119.363 -4.009 RESID 99 (S): HA 4.513 4.513 4.585 -0.072 RESID 99 (S): C 174.340 174.340 174.752 -0.412 RESID 99 (S): CA 58.145 58.145 57.821 0.324 RESID 99 (S): CB 64.216 64.216 64.044 0.172 RESID 99 (S): H 8.101 8.101 7.911 0.190 RESID 100 (Q): N 117.326 117.326 119.689 -2.363 RESID 100 (Q): HA 4.715 4.715 4.086 0.629 RESID 100 (Q): C 177.025 177.025 176.079 0.946 RESID 100 (Q): CA 56.421 56.421 58.358 -1.937 RESID 100 (Q): CB 31.486 31.486 28.728 2.758 RESID 100 (Q): H 8.347 8.347 8.561 -0.214 RESID 101 (D): N 110.865 110.865 116.957 -6.092 RESID 101 (D): HA 3.964 3.964 4.579 -0.615 RESID 101 (D): C 178.542 178.542 174.920 3.622 RESID 101 (D): CA 56.794 56.794 54.077 2.717 RESID 101 (D): CB 39.730 39.730 40.314 -0.584 RESID 101 (D): H 8.178 8.178 8.059 0.119 RESID 102 (T): N 120.656 120.656 110.489 10.167 RESID 102 (T): HA 4.281 4.281 3.980 0.301 RESID 102 (T): C 174.660 174.660 172.647 2.013 RESID 102 (T): CA 59.948 59.948 63.236 -3.288 RESID 102 (T): CB 63.704 63.704 66.347 -2.643 RESID 102 (T): H 7.770 7.770 8.169 -0.399 RESID 103 (Y): N 120.555 120.555 116.875 3.680 RESID 103 (Y): HA 4.636 4.636 4.728 -0.092 RESID 103 (Y): C 174.610 174.610 175.172 -0.562 RESID 103 (Y): CA 53.965 53.965 56.082 -2.117 RESID 103 (Y): CB 40.974 40.974 40.907 0.067 RESID 103 (Y): H 8.046 8.046 8.079 -0.033 RESID 104 (I): N 122.702 122.702 117.736 4.966 RESID 104 (I): HA 4.005 4.005 3.966 0.039 RESID 104 (I): C 173.933 173.933 177.406 -3.473 RESID 104 (I): CA 59.196 59.196 60.572 -1.376 RESID 104 (I): CB 42.021 42.021 38.472 3.549 RESID 104 (I): H 8.875 8.875 8.088 0.787 RESID 105 (Q): N 124.233 124.233 120.643 3.590 RESID 105 (Q): C 179.244 179.244 175.276 3.968 RESID 105 (Q): CA 57.444 57.444 58.773 -1.329 RESID 105 (Q): CB 28.201 28.201 27.289 0.912 RESID 105 (Q): H 7.928 7.928 9.059 -1.131 RESID 106 (N): N 117.989 117.989 115.478 2.511 RESID 106 (N): HA 4.277 4.277 4.640 -0.363 RESID 106 (N): C 178.180 178.180 176.523 1.657 RESID 106 (N): CA 58.259 58.259 54.793 3.466 RESID 106 (N): CB 42.393 42.393 38.981 3.412 RESID 106 (N): H 7.672 7.672 8.278 -0.606 RESID 107 (I): N 113.665 113.665 117.438 -3.773 RESID 107 (I): HA 3.739 3.739 4.119 -0.380 RESID 107 (I): C 176.202 176.202 176.083 0.119 RESID 107 (I): CA 62.684 62.684 62.300 0.383 RESID 107 (I): CB 34.701 34.701 39.608 -4.907 RESID 107 (I): H 8.069 8.069 7.405 0.664 RESID 108 (L): N 122.825 122.825 121.219 1.606 RESID 108 (L): HA 4.370 4.370 3.956 0.414 RESID 108 (L): C 174.388 174.388 177.227 -2.839 RESID 108 (L): CA 55.495 55.495 56.241 -0.746 RESID 108 (L): CB 42.102 42.102 41.539 0.563 RESID 108 (L): H 8.551 8.551 8.079 0.472 RESID 109 (S): N 129.904 129.904 114.843 15.061 RESID 109 (S): HA 4.725 4.725 4.271 0.454 RESID 109 (S): C 177.957 177.957 176.422 1.535 RESID 109 (S): CA 58.139 58.139 61.484 -3.345 RESID 109 (S): CB 64.256 64.256 62.689 1.567 RESID 109 (S): H 8.363 8.363 8.128 0.235 RESID 110 (H): N 121.851 121.851 119.736 2.115 RESID 110 (H): HA 4.280 4.280 4.795 -0.515 RESID 110 (H): C 173.751 173.751 176.418 -2.667 RESID 110 (H): H 8.345 8.345 7.484 0.861 RESID 111 (A): N 123.270 123.270 121.844 1.426 RESID 111 (A): HA 4.056 4.056 4.077 -0.021 RESID 111 (A): C 175.343 175.343 178.349 -3.006 RESID 111 (A): CA 55.249 55.249 54.027 1.222 RESID 111 (A): CB 18.410 18.410 18.332 0.078 RESID 111 (A): H 8.474 8.474 7.766 0.708 RESID 112 (F): N 121.679 121.679 115.843 5.836 RESID 112 (F): C 177.887 177.887 175.902 1.985 RESID 112 (F): CA 61.288 61.288 59.690 1.598 RESID 112 (F): CB 41.992 41.992 39.501 2.491 RESID 112 (F): H 8.197 8.197 7.141 1.056 RESID 113 (C): N 120.597 120.597 118.639 1.958 RESID 113 (C): HA 4.539 4.539 4.656 -0.117 RESID 113 (C): C 177.574 177.574 173.337 4.237 RESID 113 (C): CA 52.218 52.218 57.722 -5.504 RESID 113 (C): CB 32.583 32.583 29.864 2.719 RESID 113 (C): H 8.362 8.362 7.654 0.708 RESID 114 (D): N 119.326 119.326 123.400 -4.074 RESID 114 (D): HA 4.547 4.547 4.364 0.183 RESID 114 (D): C 177.845 177.845 175.056 2.789 RESID 114 (D): CA 53.612 53.612 54.870 -1.258 RESID 114 (D): H 8.056 8.056 8.786 -0.730 RESID 115 (L): N 116.185 116.185 124.808 -8.623 RESID 115 (L): HA 4.769 4.769 4.437 0.332 RESID 115 (L): CA 57.168 57.168 54.877 2.291 RESID 115 (L): CB 37.653 37.653 40.751 -3.098 RESID 115 (L): H 8.159 8.159 8.381 -0.222 RESID 116 (E): HA 4.138 4.138 4.394 -0.256 RESID 116 (E): C 178.351 178.351 177.039 1.312 RESID 116 (E): CA 58.583 58.583 56.658 1.925 RESID 116 (E): CB 24.444 24.444 30.163 -5.719 RESID 117 (T): N 110.523 110.523 110.730 -0.207 RESID 117 (T): HA 3.498 3.498 3.924 -0.426 RESID 117 (T): CA 66.592 66.592 63.300 3.292 RESID 117 (T): CB 68.087 68.087 66.916 1.171 RESID 117 (T): H 8.648 8.648 8.293 0.355 RESID 119 (K): C 175.105 175.105 175.385 -0.280 RESID 119 (K): CA 55.405 55.405 56.891 -1.486 RESID 120 (D): N 115.506 115.506 121.274 -5.768 RESID 120 (D): HA 4.710 4.710 4.286 0.424 RESID 120 (D): C 173.734 173.734 175.835 -2.101 RESID 120 (D): CA 51.734 51.734 55.883 -4.149 RESID 120 (D): H 7.839 7.839 7.767 0.072 RESID 121 (K): N 129.440 129.440 120.284 9.156 RESID 121 (K): HA 5.117 5.117 3.978 1.139 RESID 121 (K): CA 61.704 61.704 55.611 6.093 RESID 121 (K): H 8.999 8.999 8.254 0.745 RESID 122 (P): C 173.529 173.529 174.899 -1.370 RESID 122 (P): CA 66.331 66.331 61.917 4.414 RESID 122 (P): CB 26.701 26.701 29.532 -2.830 RESID 123 (W): N 123.828 123.828 119.824 4.004 RESID 123 (W): HA 4.775 4.775 4.482 0.293 RESID 123 (W): CA 54.518 54.518 55.682 -1.164 RESID 123 (W): CB 31.636 31.636 27.949 3.687 RESID 123 (W): H 8.458 8.458 7.036 1.422 RESID 124 (F): C 174.675 174.675 175.257 -0.582 RESID 124 (F): CA 60.860 60.860 58.067 2.793 RESID 124 (F): CB 40.688 40.688 40.211 0.477 RESID 125 (H): N 117.297 117.297 117.940 -0.643 RESID 125 (H): HA 4.851 4.851 5.169 -0.318 RESID 125 (H): C 174.989 174.989 172.961 2.028 RESID 125 (H): CA 54.578 54.578 55.164 -0.586 RESID 125 (H): CB 31.082 31.082 30.450 0.632 RESID 125 (H): H 8.598 8.598 8.136 0.462 RESID 126 (I): N 120.850 120.850 122.043 -1.193 RESID 126 (I): HA 4.838 4.838 4.394 0.444 RESID 126 (I): C 174.838 174.838 174.252 0.586 RESID 126 (I): CA 60.996 60.996 60.158 0.838 RESID 126 (I): CB 40.081 40.081 38.089 1.992 RESID 126 (I): H 9.339 9.339 8.099 1.240 RESID 127 (N): N 124.975 124.975 120.985 3.990 RESID 127 (N): HA 4.818 4.818 5.013 -0.195 RESID 127 (N): C 173.256 173.256 174.262 -1.006 RESID 127 (N): CA 52.804 52.804 52.469 0.335 RESID 127 (N): CB 39.159 39.159 42.185 -3.026 RESID 127 (N): H 8.564 8.564 8.225 0.339 RESID 128 (A): N 125.752 125.752 125.365 0.387 RESID 128 (A): HA 4.855 4.855 4.473 0.382 RESID 128 (A): C 177.248 177.248 176.414 0.834 RESID 128 (A): CA 51.014 51.014 51.292 -0.278 RESID 128 (A): CB 21.108 21.108 20.480 0.628 RESID 128 (A): H 8.348 8.348 8.521 -0.173 RESID 129 (Q): N 121.367 121.367 117.167 4.200 RESID 129 (Q): HA 4.585 4.585 4.572 0.013 RESID 129 (Q): CA 53.596 53.596 53.206 0.390 RESID 129 (Q): CB 29.324 29.324 29.914 -0.590 RESID 129 (Q): H 8.632 8.632 8.389 0.243 RESID 130 (P): C 176.450 176.450 175.514 0.936 RESID 130 (P): CA 63.676 63.676 63.949 -0.273 RESID 130 (P): CB 31.280 31.280 31.005 0.275 RESID 131 (D): N 118.874 118.874 121.616 -2.742 RESID 131 (D): HA 4.506 4.506 4.482 0.024 RESID 131 (D): C 175.795 175.795 175.469 0.326 RESID 131 (D): CA 53.556 53.556 54.480 -0.924 RESID 131 (D): CB 40.984 40.984 43.161 -2.177 RESID 131 (D): H 8.176 8.176 8.096 0.080 RESID 132 (A): N 122.171 122.171 121.320 0.851 RESID 132 (A): HA 4.104 4.104 4.176 -0.072 RESID 132 (A): C 178.243 178.243 177.187 1.056 RESID 132 (A): CA 53.363 53.363 53.038 0.325 RESID 132 (A): CB 18.569 18.569 17.213 1.355 RESID 132 (A): H 8.150 8.150 8.182 -0.032 RESID 133 (G): N 106.780 106.780 105.722 1.058 RESID 133 (G): C 174.330 174.330 172.307 2.023 RESID 133 (G): CA 45.644 45.644 46.500 -0.856 RESID 133 (G): H 8.243 8.243 7.821 0.422 RESID 134 (H): N 117.527 117.527 115.331 2.196 RESID 134 (H): HA 4.694 4.694 5.024 -0.330 RESID 134 (H): C 174.270 174.270 172.826 1.444 RESID 134 (H): CA 55.526 55.526 54.418 1.108 RESID 134 (H): CB 28.324 28.324 29.328 -1.004 RESID 134 (H): H 8.054 8.054 7.932 0.122 RESID 135 (S): N 116.029 116.029 114.864 1.165 RESID 135 (S): HA 4.695 4.695 4.976 -0.281 RESID 135 (S): C 173.834 173.834 172.900 0.934 RESID 135 (S): CA 58.958 58.958 56.249 2.709 RESID 135 (S): CB 63.600 63.600 66.766 -3.166 RESID 135 (S): H 8.523 8.523 7.780 0.743 RESID 136 (V): N 122.838 122.838 119.382 3.456 RESID 136 (V): HA 4.403 4.403 4.253 0.150 RESID 136 (V): C 175.835 175.835 174.598 1.237 RESID 136 (V): CA 62.700 62.700 61.672 1.028 RESID 136 (V): H 8.487 8.487 8.314 0.173 RESID 137 (T): N 119.927 119.927 118.440 1.487 RESID 137 (T): HA 4.250 4.250 5.258 -1.008 RESID 137 (T): C 172.599 172.599 173.672 -1.073 RESID 137 (T): CA 62.759 62.759 60.489 2.270 RESID 137 (T): CB 68.346 68.346 69.849 -1.503 RESID 137 (T): H 8.644 8.644 8.197 0.447 RESID 138 (S): N 114.617 114.617 123.319 -8.702 RESID 138 (S): HA 5.876 5.876 5.213 0.663 RESID 138 (S): C 172.271 172.271 172.864 -0.593 RESID 138 (S): CA 56.547 56.547 57.287 -0.740 RESID 138 (S): CB 67.405 67.405 65.664 1.741 RESID 138 (S): H 9.298 9.298 8.531 0.767 RESID 139 (Y): N 127.677 127.677 126.743 0.934 RESID 139 (Y): HA 5.625 5.625 4.803 0.822 RESID 139 (Y): C 176.627 176.627 173.569 3.058 RESID 139 (Y): CA 56.492 56.492 56.876 -0.384 RESID 139 (Y): CB 40.290 40.290 43.063 -2.773 RESID 139 (Y): H 9.650 9.650 8.603 1.047 RESID 140 (S): N 116.201 116.201 119.344 -3.143 RESID 140 (S): HA 4.508 4.508 5.234 -0.726 RESID 140 (S): C 179.521 179.521 173.235 6.286 RESID 140 (S): CA 57.788 57.788 56.378 1.410 RESID 140 (S): CB 65.851 65.851 63.534 2.317 RESID 140 (S): H 8.291 8.291 7.764 0.527 RESID 141 (Y): N 128.182 128.182 130.545 -2.363 RESID 141 (Y): HA 3.912 3.912 4.702 -0.790 RESID 141 (Y): C 176.426 176.426 174.984 1.442 RESID 141 (Y): CA 55.361 55.361 58.920 -3.559 RESID 141 (Y): CB 42.188 42.188 40.623 1.565 RESID 141 (Y): H 9.767 9.767 8.428 1.339 RESID 142 (S): N 119.214 119.214 112.585 6.629 RESID 142 (S): HA 3.768 3.768 3.917 -0.149 RESID 142 (S): C 177.070 177.070 172.824 4.246 RESID 142 (S): CA 63.344 63.344 58.923 4.421 RESID 142 (S): CB 64.262 64.262 63.410 0.852 RESID 142 (S): H 8.321 8.321 7.599 0.722 RESID 143 (L): N 120.299 120.299 122.383 -2.084 RESID 143 (L): HA 4.669 4.669 3.681 0.988 RESID 143 (L): C 178.159 178.159 174.533 3.626 RESID 143 (L): CA 55.502 55.502 52.797 2.705 RESID 143 (L): CB 42.191 42.191 43.736 -1.545 RESID 143 (L): H 8.511 8.511 7.837 0.674 RESID 144 (F): N 112.517 112.517 116.939 -4.422 RESID 144 (F): HA 4.125 4.125 4.802 -0.677 RESID 144 (F): C 176.452 176.452 174.937 1.515 RESID 144 (F): CA 57.910 57.910 56.928 0.982 RESID 144 (F): CB 45.427 45.427 41.500 3.927 RESID 144 (F): H 8.313 8.313 7.944 0.369 RESID 145 (I): N 105.765 105.765 116.674 -10.909 RESID 145 (I): HA 3.546 3.546 5.213 -1.667 RESID 145 (I): C 183.316 183.316 173.757 9.559 RESID 145 (I): CA 63.144 63.144 58.780 4.364 RESID 145 (I): CB 37.249 37.249 42.371 -5.122 RESID 145 (I): H 7.602 7.602 8.959 -1.357 RESID 146 (V): N 119.305 119.305 117.932 1.373 RESID 146 (V): HA 5.904 5.904 5.371 0.533 RESID 146 (V): C 176.556 176.556 174.931 1.625 RESID 146 (V): CA 57.787 57.787 60.336 -2.549 RESID 146 (V): CB 34.782 34.782 36.044 -1.262 RESID 146 (V): H 9.580 9.580 8.202 1.378 RESID 147 (S): N 120.007 120.007 115.156 4.851 RESID 147 (S): HA 5.158 5.158 5.059 0.099 RESID 147 (S): C 177.083 177.083 172.507 4.576 RESID 147 (S): CA 58.183 58.183 55.401 2.782 RESID 147 (S): CB 66.286 66.286 64.903 1.383 RESID 147 (S): H 7.968 7.968 8.406 -0.438 RESID 148 (Q): N 116.765 116.765 120.127 -3.362 RESID 148 (Q): HA 5.398 5.398 4.675 0.723 RESID 148 (Q): C 174.159 174.159 174.871 -0.712 RESID 148 (Q): CA 55.549 55.549 53.925 1.624 RESID 148 (Q): CB 30.976 30.976 31.863 -0.887 RESID 148 (Q): H 8.535 8.535 7.965 0.570 RESID 149 (G): N 115.599 115.599 111.346 4.253 RESID 149 (G): C 174.134 174.134 173.455 0.679 RESID 149 (G): CA 45.768 45.768 43.700 2.068 RESID 149 (G): H 8.608 8.608 8.996 -0.388 RESID 150 (E): N 124.732 124.732 124.982 -0.250 RESID 150 (E): HA 4.721 4.721 4.116 0.605 RESID 150 (E): C 179.384 179.384 176.930 2.454 RESID 150 (E): CA 59.995 59.995 57.287 2.708 RESID 150 (E): CB 29.760 29.760 29.674 0.086 RESID 150 (E): H 9.024 9.024 8.627 0.397 RESID 151 (E): N 115.633 115.633 121.152 -5.519 RESID 151 (E): HA 4.043 4.043 4.066 -0.023 RESID 151 (E): C 177.697 177.697 178.186 -0.489 RESID 151 (E): CA 58.404 58.404 58.762 -0.358 RESID 151 (E): CB 29.827 29.827 29.503 0.324 RESID 151 (E): H 8.902 8.902 7.907 0.995 RESID 152 (T): N 106.824 106.824 110.918 -4.094 RESID 152 (T): HA 4.184 4.184 4.481 -0.297 RESID 152 (T): C 176.317 176.317 173.516 2.801 RESID 152 (T): CA 62.133 62.133 62.384 -0.251 RESID 152 (T): CB 68.241 68.241 69.557 -1.316 RESID 152 (T): H 7.669 7.669 7.757 -0.088 RESID 153 (G): N 110.862 110.862 107.709 3.153 RESID 153 (G): C 174.396 174.396 173.764 0.632 RESID 153 (G): CA 47.597 47.597 45.527 2.070 RESID 153 (G): H 7.539 7.539 8.045 -0.506 RESID 154 (A): N 130.486 130.486 122.291 8.195 RESID 154 (A): HA 4.467 4.467 4.428 0.039 RESID 154 (A): C 176.228 176.228 175.926 0.302 RESID 154 (A): CA 52.091 52.091 51.427 0.664 RESID 154 (A): CB 18.354 18.354 20.588 -2.234 RESID 154 (A): H 8.915 8.915 7.684 1.231 RESID 155 (M): N 116.154 116.154 111.463 4.691 RESID 155 (M): HA 5.019 5.019 5.156 -0.137 RESID 155 (M): C 174.578 174.578 174.338 0.240 RESID 155 (M): CA 53.488 53.488 55.178 -1.690 RESID 155 (M): CB 35.188 35.188 36.967 -1.779 RESID 155 (M): H 7.793 7.793 8.146 -0.353 RESID 156 (M): N 119.574 119.574 118.682 0.892 RESID 156 (M): HA 4.528 4.528 4.831 -0.303 RESID 156 (M): C 173.509 173.509 173.296 0.213 RESID 156 (M): CA 54.727 54.727 55.906 -1.179 RESID 156 (M): CB 36.039 36.039 37.243 -1.204 RESID 156 (M): H 8.991 8.991 8.138 0.853 RESID 157 (A): N 127.350 127.350 128.554 -1.204 RESID 157 (A): HA 5.711 5.711 4.730 0.981 RESID 157 (A): C 175.971 175.971 175.160 0.811 RESID 157 (A): CA 49.602 49.602 50.973 -1.371 RESID 157 (A): CB 22.267 22.267 19.787 2.481 RESID 157 (A): H 8.609 8.609 8.522 0.087 RESID 158 (A): N 121.831 121.831 126.204 -4.373 RESID 158 (A): HA 5.568 5.568 4.718 0.850 RESID 158 (A): C 174.008 174.008 176.262 -2.254 RESID 158 (A): CA 50.330 50.330 50.224 0.106 RESID 158 (A): CB 25.748 25.748 22.122 3.626 RESID 158 (A): H 9.146 9.146 8.962 0.184 RESID 159 (G): N 116.463 116.463 107.584 8.879 RESID 159 (G): CA 43.460 43.460 44.363 -0.903 RESID 159 (G): H 7.337 7.337 8.430 -1.093 RESID 160 (P): HA 4.418 4.418 5.446 -1.028 RESID 160 (P): C 173.574 173.574 175.774 -2.200 RESID 160 (P): CA 63.134 63.134 61.780 1.354 RESID 160 (P): CB 35.776 35.776 33.623 2.152 RESID 161 (L): N 113.660 113.660 118.135 -4.475 RESID 161 (L): HA 4.724 4.724 4.728 -0.004 RESID 161 (L): CA 52.278 52.278 53.639 -1.361 RESID 161 (L): CB 40.273 40.273 45.073 -4.800 RESID 161 (L): H 6.743 6.743 8.933 -2.190 RESID 162 (I): N 119.348 119.348 121.819 -2.471 RESID 162 (I): HA 4.512 4.512 4.767 -0.255 RESID 162 (I): C 176.631 176.631 174.660 1.971 RESID 162 (I): CA 61.178 61.178 59.094 2.084 RESID 162 (I): CB 42.176 42.176 40.469 1.707 RESID 162 (I): H 7.631 7.631 8.580 -0.949 RESID 163 (I): N 131.372 131.372 129.122 2.250 RESID 163 (I): HA 4.968 4.968 4.702 0.266 RESID 163 (I): C 175.136 175.136 174.658 0.478 RESID 163 (I): CA 60.075 60.075 59.700 0.375 RESID 163 (I): CB 39.666 39.666 40.015 -0.349 RESID 163 (I): H 9.319 9.319 8.079 1.240 RESID 164 (T): N 124.446 124.446 122.416 2.030 RESID 164 (T): HA 5.149 5.149 4.436 0.713 RESID 164 (T): CA 61.885 61.885 61.800 0.085 RESID 164 (T): CB 70.159 70.159 70.104 0.055 RESID 164 (T): H 9.732 9.732 8.249 1.483 RESID 165 (V): N 121.295 121.295 130.676 -9.381 RESID 165 (V): HA 4.830 4.830 4.195 0.635 RESID 165 (V): C 174.200 174.200 174.259 -0.059 RESID 165 (V): CA 61.008 61.008 62.172 -1.164 RESID 165 (V): CB 33.635 33.635 31.155 2.480 RESID 165 (V): H 8.629 8.629 8.233 0.396 RESID 166 (T): N 121.980 121.980 123.739 -1.759 RESID 166 (T): HA 5.381 5.381 4.716 0.665 RESID 166 (T): CA 57.194 57.194 59.576 -2.382 RESID 166 (T): CB 66.403 66.403 69.963 -3.560 RESID 166 (T): H 9.533 9.533 8.574 0.959 RESID 167 (P): HA 4.276 4.276 4.591 -0.315 RESID 167 (P): C 176.397 176.397 176.220 0.177 RESID 167 (P): CA 57.079 57.079 62.240 -5.161 RESID 167 (P): CB 33.883 33.883 33.023 0.860 RESID 168 (N): N 118.434 118.434 115.052 3.382 RESID 168 (N): HA 4.524 4.524 4.740 -0.216 RESID 168 (N): C 175.354 175.354 175.639 -0.285 RESID 168 (N): CA 55.236 55.236 52.764 2.472 RESID 168 (N): CB 38.576 38.576 39.970 -1.394 RESID 168 (N): H 7.939 7.939 8.396 -0.457 RESID 169 (T): N 111.639 111.639 114.893 -3.254 RESID 169 (T): HA 4.347 4.347 4.227 0.120 RESID 169 (T): C 173.008 173.008 174.619 -1.611 RESID 169 (T): CA 60.692 60.692 63.828 -3.136 RESID 169 (T): CB 70.435 70.435 69.721 0.714 RESID 169 (T): H 7.781 7.781 7.450 0.331 RESID 170 (A): N 124.543 124.543 129.189 -4.646 RESID 170 (A): HA 4.294 4.294 4.161 0.133 RESID 170 (A): C 178.037 178.037 177.277 0.760 RESID 170 (A): CA 52.970 52.970 54.031 -1.061 RESID 170 (A): CB 19.011 19.011 19.551 -0.540 RESID 170 (A): H 8.194 8.194 8.405 -0.211 RESID 171 (I): N 120.451 120.451 116.762 3.689 RESID 171 (I): HA 4.712 4.712 4.374 0.338 RESID 171 (I): C 174.085 174.085 174.672 -0.587 RESID 171 (I): CA 63.949 63.949 60.004 3.945 RESID 171 (I): CB 45.525 45.525 41.590 3.934 RESID 171 (I): H 8.266 8.266 7.888 0.378 RESID 172 (S): N 117.420 117.420 118.218 -0.798 RESID 172 (S): HA 5.480 5.480 4.862 0.618 RESID 172 (S): C 176.221 176.221 173.411 2.810 RESID 172 (S): CA 58.100 58.100 57.134 0.966 RESID 172 (S): CB 65.095 65.095 63.754 1.341 RESID 172 (S): H 8.027 8.027 8.792 -0.765 RESID 173 (D): N 121.622 121.622 122.091 -0.469 RESID 173 (D): HA 4.787 4.787 4.897 -0.110 RESID 173 (D): C 178.117 178.117 176.016 2.101 RESID 173 (D): CA 52.061 52.061 53.501 -1.440 RESID 173 (D): CB 41.583 41.583 43.600 -2.017 RESID 173 (D): H 8.842 8.842 8.245 0.597 RESID 174 (I): N 116.648 116.648 116.343 0.305 RESID 174 (I): HA 4.340 4.340 4.081 0.259 RESID 174 (I): C 177.125 177.125 174.434 2.691 RESID 174 (I): CA 63.363 63.363 62.014 1.349 RESID 174 (I): CB 39.312 39.312 37.231 2.081 RESID 174 (I): H 8.319 8.319 7.761 0.558 RESID 175 (F): N 119.189 119.189 119.013 0.176 RESID 175 (F): C 179.928 179.928 175.950 3.978 RESID 175 (F): CA 55.478 55.478 56.300 -0.822 RESID 175 (F): CB 42.168 42.168 39.593 2.575 RESID 175 (F): H 8.502 8.502 7.298 1.204 RESID 176 (N): N 121.281 121.281 119.324 1.957 RESID 176 (N): C 178.224 178.224 177.307 0.917 RESID 176 (N): CA 55.110 55.110 54.272 0.838 RESID 176 (N): H 7.144 7.144 8.532 -1.388 RESID 177 (T): N 121.163 121.163 116.985 4.178 RESID 177 (T): HA 5.213 5.213 4.092 1.121 RESID 177 (T): CA 66.827 66.827 64.173 2.654 RESID 177 (T): CB 73.361 73.361 68.886 4.475 RESID 177 (T): H 8.365 8.365 8.705 -0.340 RESID 178 (K): N 123.684 123.684 117.517 6.167 RESID 178 (K): HA 5.585 5.585 4.174 1.411 RESID 178 (K): C 177.062 177.062 175.971 1.091 RESID 178 (K): CA 62.518 62.518 56.717 5.801 RESID 178 (K): CB 32.334 32.334 29.897 2.437 RESID 178 (K): H 8.835 8.835 7.696 1.139 RESID 179 (D): N 123.297 123.297 122.760 0.537 RESID 179 (D): HA 4.717 4.717 4.473 0.244 RESID 179 (D): C 177.961 177.961 175.841 2.120 RESID 179 (D): CA 55.496 55.496 56.327 -0.831 RESID 179 (D): CB 42.182 42.182 41.026 1.156 RESID 179 (D): H 8.516 8.516 8.404 0.112 RESID 180 (W): N 106.653 106.653 119.531 -12.878 RESID 180 (W): HA 4.410 4.410 4.516 -0.106 RESID 180 (W): CA 58.139 58.139 57.221 0.918 RESID 180 (W): CB 42.171 42.171 30.091 12.080 RESID 180 (W): H 8.328 8.328 7.950 0.378 RESID 181 (R): N 110.386 110.386 119.519 -9.133 RESID 181 (R): HA 4.540 4.540 4.057 0.483 RESID 181 (R): CA 62.958 62.958 55.520 7.438 RESID 181 (R): H 8.524 8.524 7.524 1.000 RESID 182 (L): N 118.093 118.093 121.266 -3.173 RESID 182 (L): C 173.981 173.981 176.311 -2.330 RESID 182 (L): CA 59.285 59.285 53.456 5.829 RESID 182 (L): CB 45.424 45.424 44.710 0.714 RESID 182 (L): H 7.671 7.671 7.921 -0.250 RESID 183 (T): N 106.754 106.754 114.743 -7.989 RESID 183 (T): HA 4.241 4.241 4.496 -0.255 RESID 183 (T): C 172.066 172.066 171.899 0.167 RESID 183 (T): CA 58.065 58.065 62.414 -4.349 RESID 183 (T): CB 70.063 70.063 71.556 -1.493 RESID 183 (T): H 8.113 8.113 8.035 0.078 RESID 184 (L): N 123.057 123.057 126.747 -3.690 RESID 184 (L): HA 5.413 5.413 4.681 0.732 RESID 184 (L): C 174.350 174.350 173.838 0.512 RESID 184 (L): CA 53.992 53.992 53.868 0.124 RESID 184 (L): CB 39.265 39.265 45.006 -5.741 RESID 184 (L): H 9.398 9.398 9.136 0.262 RESID 185 (Q): N 117.632 117.632 122.840 -5.208 RESID 185 (Q): HA 4.717 4.717 5.279 -0.562 RESID 185 (Q): CA 55.483 55.483 53.042 2.441 RESID 185 (Q): CB 30.669 30.669 32.972 -2.303 RESID 185 (Q): H 8.167 8.167 8.087 0.080 RESID 186 (K): HA 5.090 5.090 4.619 0.471 RESID 186 (K): C 175.550 175.550 174.399 1.151 RESID 186 (K): CA 63.594 63.594 55.787 7.807 RESID 186 (K): CB 34.457 34.457 35.173 -0.716 RESID 186 (K): H 8.417 8.417 8.255 0.162 RESID 187 (E): N 118.780 118.780 119.891 -1.111 RESID 187 (E): HA 4.460 4.460 4.678 -0.218 RESID 187 (E): CA 58.148 58.148 55.537 2.611 RESID 187 (E): CB 34.281 34.281 32.469 1.812 RESID 187 (E): H 7.519 7.519 8.384 -0.865 RESID 188 (E): N 111.844 111.844 127.309 -15.465 RESID 188 (E): H 7.408 7.408 8.335 -0.927 RESID 189 (I): N 118.535 118.535 123.255 -4.720 RESID 189 (I): HA 4.534 4.534 5.181 -0.647 RESID 189 (I): C 176.173 176.173 175.032 1.141 RESID 189 (I): CA 57.599 57.599 58.641 -1.042 RESID 189 (I): CB 45.492 45.492 37.603 7.889 RESID 189 (I): H 7.324 7.324 7.949 -0.625 RESID 190 (T): N 104.686 104.686 123.760 -19.074 RESID 190 (T): HA 4.034 4.034 4.719 -0.685 RESID 190 (T): C 173.997 173.997 173.265 0.732 RESID 190 (T): CA 62.277 62.277 61.903 0.374 RESID 190 (T): CB 72.017 72.017 71.234 0.783 RESID 190 (T): H 6.776 6.776 9.289 -2.513 RESID 191 (I): N 128.396 128.396 128.398 -0.002 RESID 191 (I): HA 5.032 5.032 4.244 0.788 RESID 191 (I): C 174.411 174.411 174.960 -0.549 RESID 191 (I): CA 59.216 59.216 59.464 -0.248 RESID 191 (I): CB 40.566 40.566 37.891 2.675 RESID 191 (I): H 9.473 9.473 8.947 0.526 RESID 192 (G): N 115.274 115.274 114.676 0.598 RESID 192 (G): C 172.887 172.887 172.514 0.373 RESID 192 (G): CA 44.080 44.080 44.563 -0.483 RESID 192 (G): H 9.523 9.523 8.338 1.185 RESID 193 (V): N 122.189 122.189 117.271 4.918 RESID 193 (V): HA 5.010 5.010 4.631 0.379 RESID 193 (V): C 174.625 174.625 173.762 0.863 RESID 193 (V): CA 61.249 61.249 60.933 0.316 RESID 193 (V): CB 34.874 34.874 31.823 3.050 RESID 193 (V): H 8.716 8.716 7.752 0.964 RESID 194 (K): N 124.417 124.417 123.756 0.661 RESID 194 (K): HA 5.139 5.139 4.492 0.647 RESID 194 (K): C 174.921 174.921 174.413 0.508 RESID 194 (K): CA 53.674 53.674 55.474 -1.800 RESID 194 (K): CB 37.630 37.630 33.989 3.641 RESID 194 (K): H 8.227 8.227 7.754 0.473 RESID 195 (G): N 106.816 106.816 107.188 -0.372 RESID 195 (G): C 172.517 172.517 173.128 -0.611 RESID 195 (G): CA 46.547 46.547 43.638 2.909 RESID 195 (G): H 8.113 8.113 8.242 -0.129 RESID 196 (F): N 113.526 113.526 120.038 -6.512 RESID 196 (F): HA 4.777 4.777 4.130 0.647 RESID 196 (F): C 175.137 175.137 175.520 -0.383 RESID 196 (F): CA 57.137 57.137 59.267 -2.130 RESID 196 (F): CB 41.190 41.190 38.749 2.441 RESID 196 (F): H 7.657 7.657 7.955 -0.298 RESID 197 (Q): N 122.439 122.439 127.224 -4.785 RESID 197 (Q): HA 4.164 4.164 4.135 0.029 RESID 197 (Q): C 178.144 178.144 175.014 3.130 RESID 197 (Q): CA 58.311 58.311 56.551 1.760 RESID 197 (Q): CB 29.233 29.233 29.228 0.005 RESID 197 (Q): H 8.346 8.346 8.205 0.141 RESID 198 (V): N 118.821 118.821 115.360 3.461 RESID 198 (V): HA 3.867 3.867 3.996 -0.129 RESID 198 (V): C 175.200 175.200 174.420 0.780 RESID 198 (V): CA 57.801 57.801 59.085 -1.284 RESID 198 (V): H 8.009 8.009 7.325 0.684 RESID 199 (V): N 109.916 109.916 122.904 -12.988 RESID 199 (V): HA 5.777 5.777 4.066 1.711 RESID 199 (V): C 175.785 175.785 175.257 0.528 RESID 199 (V): CA 58.674 58.674 63.481 -4.807 RESID 199 (V): CB 36.651 36.651 30.556 6.095 RESID 199 (V): H 8.739 8.739 8.514 0.225 RESID 200 (T): N 116.695 116.695 119.814 -3.119 RESID 200 (T): HA 5.221 5.221 4.528 0.693 RESID 200 (T): CA 58.077 58.077 60.245 -2.168 RESID 200 (T): CB 72.487 72.487 70.702 1.785 RESID 200 (T): H 8.426 8.426 8.087 0.339 RESID 201 (P): HA 4.159 4.159 4.528 -0.369 RESID 201 (P): C 177.755 177.755 178.109 -0.354 RESID 201 (P): CA 63.880 63.880 63.382 0.498 RESID 201 (P): CB 32.499 32.499 31.251 1.248 RESID 202 (L): N 123.134 123.134 120.710 2.424 RESID 202 (L): HA 4.720 4.720 4.124 0.596 RESID 202 (L): C 177.622 177.622 178.377 -0.755 RESID 202 (L): CA 55.446 55.446 55.318 0.128 RESID 202 (L): CB 41.032 41.032 41.107 -0.075 RESID 202 (L): H 8.149 8.149 7.700 0.449 N HA C CA CB H RESID 3 (I): -0.098 0.324 -0.380 -2.493 -0.031 0.187 RESID 4 (E): 6.880 0.278 -0.919 -1.468 3.267 0.414 RESID 5 (I): 3.062 -0.110 3.328 0.296 -0.249 0.950 RESID 6 (Y): -10.723 -0.847 ----- 3.577 ----- -1.033 RESID 7 (P): ----- -0.108 -1.393 -7.389 4.349 ----- RESID 8 (D): -4.292 0.167 1.590 -1.990 -1.300 -0.504 RESID 9 (D): 2.439 -0.301 1.222 1.909 -0.879 -0.112 RESID 10 (G): 0.799 ----- 1.412 0.115 ----- 0.210 RESID 11 (N): 2.536 -0.302 1.272 0.421 -3.609 0.403 RESID 12 (T): 7.294 0.987 -3.568 -5.036 2.134 0.694 RESID 13 (L): -11.482 0.396 ----- 2.935 ----- -0.392 RESID 14 (P): ----- -0.332 -1.881 -4.625 4.219 ----- RESID 15 (Y): -3.146 0.377 -1.587 -1.667 0.714 0.368 RESID 16 (Q): 10.094 1.423 -0.205 3.494 0.216 -0.456 RESID 17 (V): 1.807 -0.681 -0.990 1.664 -0.350 0.063 RESID 18 (F): -1.727 0.237 2.553 -2.311 2.236 0.288 RESID 19 (L): 0.679 -0.338 1.437 2.913 1.263 0.108 RESID 20 (N): 9.421 -0.171 -1.399 1.096 -0.837 0.282 RESID 21 (L): 6.378 0.412 1.271 -0.069 -2.825 0.974 RESID 22 (E): 5.026 -0.035 1.005 1.604 1.075 -0.374 RESID 23 (N): -5.150 0.061 0.700 -0.415 -1.730 0.124 RESID 24 (E): 3.356 -0.322 1.958 1.854 -1.830 0.354 RESID 25 (H): 4.278 -0.443 2.078 3.064 -1.723 0.806 RESID 26 (Y): -4.448 0.393 -1.940 0.420 1.094 -1.185 RESID 27 (Y): 1.257 -0.362 0.478 2.294 0.515 -0.182 RESID 28 (A): 3.818 -0.616 2.830 3.479 -2.991 0.464 RESID 29 (Q): 0.307 -0.273 0.066 1.214 -0.597 0.117 RESID 30 (A): 2.685 -0.108 1.141 1.678 1.812 -0.471 RESID 31 (I): -1.622 -0.439 0.814 -1.444 -2.446 0.628 RESID 32 (Q): 2.054 -0.201 1.609 1.004 -0.741 -0.017 RESID 33 (L): 7.918 -0.650 -0.171 4.601 1.459 0.360 RESID 34 (A): -7.059 -0.951 1.255 -1.462 -0.928 -0.617 RESID 35 (Q): 0.309 -0.356 0.470 -0.039 0.100 -0.233 RESID 36 (L): 2.627 -0.449 -0.626 0.940 -0.203 -0.098 RESID 37 (F): -9.230 0.491 -0.887 -2.506 -1.017 -2.405 RESID 38 (A): -0.121 -0.426 -0.028 1.632 1.971 -1.269 RESID 39 (H): -6.500 0.153 -0.167 -3.513 -4.326 1.167 RESID 40 (E): 5.431 0.279 -1.204 -1.969 -3.935 0.073 RESID 41 (V): -4.481 0.798 -0.676 -1.066 3.187 0.356 RESID 42 (D): 0.299 -0.402 -0.481 2.265 -2.026 0.835 RESID 43 (D): 1.840 -0.010 0.717 -3.783 1.098 -0.297 RESID 44 (N): -1.432 0.348 0.071 -2.260 -0.044 -0.071 RESID 45 (G): 3.572 ----- 1.041 0.830 ----- 0.152 RESID 46 (Q): 3.191 -0.013 1.041 0.848 -0.641 0.404 RESID 47 (L): -6.686 0.808 -1.311 0.934 0.480 0.410 RESID 48 (D): 0.473 0.163 -0.188 -0.554 0.370 0.987 RESID 49 (L): -1.382 -0.227 0.924 1.515 1.520 0.170 RESID 50 (A): -1.062 -0.070 2.965 0.986 -1.476 -0.053 RESID 51 (K): 2.246 -0.535 1.510 2.371 -0.151 0.178 RESID 52 (A): -0.173 0.027 -0.533 1.917 -0.899 0.304 RESID 53 (L): 1.678 0.233 1.371 0.636 -0.315 0.961 RESID 54 (K): 1.106 -0.165 0.869 1.236 -0.215 -0.481 RESID 55 (K): -0.291 0.019 0.533 -0.974 -0.734 0.225 RESID 56 (A): -0.695 -0.359 0.200 0.630 -0.117 0.243 RESID 57 (Q): -2.175 -0.256 0.106 0.611 0.553 0.612 RESID 58 (A): -1.453 -0.162 0.351 0.765 -0.435 -0.129 RESID 59 (Q): -0.121 0.362 ----- -2.900 -0.232 0.133 RESID 60 (P): ----- 0.246 0.544 -0.875 -0.002 ----- RESID 61 (D): -1.126 -0.016 -0.213 -1.193 -2.164 0.224 RESID 62 (L): -1.148 0.657 1.020 -0.477 0.515 -0.262 RESID 63 (A): 5.564 -0.214 0.877 0.786 -0.068 0.767 RESID 64 (I): 6.974 0.493 1.381 -1.231 1.043 0.544 RESID 65 (I): -2.553 0.251 -0.921 -1.145 1.588 0.642 RESID 66 (A): -1.610 -0.028 -0.439 1.100 1.239 -0.404 RESID 67 (T): 7.321 -0.431 3.641 -0.401 -5.515 -0.266 RESID 68 (N): 4.936 -0.940 2.885 3.228 2.651 -0.407 RESID 69 (N): -0.369 -0.157 -1.141 1.293 -3.114 -0.646 RESID 70 (M): 5.030 -0.215 1.091 0.138 -0.203 0.409 RESID 71 (T): 4.858 0.658 -0.123 0.971 2.439 0.138 RESID 72 (L): 1.170 -0.009 -0.161 0.187 0.087 0.967 RESID 73 (K): 2.207 0.373 -1.536 1.491 6.207 0.210 RESID 74 (K): 3.635 -0.344 -0.759 1.108 0.902 -0.448 RESID 75 (S): 1.726 0.239 1.223 -1.332 -1.245 -0.263 RESID 76 (F): -8.103 0.036 3.334 -1.030 1.749 -1.192 RESID 77 (S): -1.814 0.132 1.122 2.511 -0.223 0.455 RESID 78 (T): -4.630 0.074 -0.881 -2.289 2.900 -0.642 RESID 79 (L): 0.502 0.661 -0.053 0.847 0.451 0.017 RESID 80 (S): -2.782 -0.046 -1.644 -3.998 -0.480 -0.453 RESID 81 (A): -1.520 0.288 -3.501 -0.166 2.885 1.344 RESID 82 (L): 5.124 0.943 -6.530 -6.481 1.818 1.430 RESID 83 (T): 11.556 0.003 0.960 -9.184 ----- 0.645 RESID 84 (T): -2.016 -0.193 -0.534 -0.123 0.290 0.124 RESID 85 (T): 1.579 -0.250 -0.366 1.802 -0.162 -0.310 RESID 86 (L): -3.344 0.107 0.304 0.965 ----- -0.205 RESID 87 (S): 0.321 0.291 0.750 -2.612 1.017 0.331 RESID 88 (E): -9.066 0.301 -2.095 -1.243 -1.403 0.658 RESID 89 (Q): 5.462 0.489 -2.007 -2.208 1.550 -0.591 RESID 90 (L): -2.282 0.185 -0.526 -0.409 -0.439 0.244 RESID 91 (K): 2.023 0.467 -2.968 -1.694 1.909 0.789 RESID 92 (I): -0.276 0.111 0.018 1.803 11.109 -0.190 RESID 93 (E): -10.221 0.455 1.058 0.101 -4.287 -1.449 RESID 94 (G): 3.739 ----- -1.265 0.354 ----- 0.790 RESID 95 (V): -4.263 0.277 2.421 1.227 2.523 -0.014 RESID 96 (L): 1.134 0.025 -0.814 0.310 -0.665 0.887 RESID 97 (G): 2.594 ----- -0.286 1.425 ----- 0.121 RESID 98 (I): -5.967 -0.059 -1.753 -4.062 -1.784 0.625 RESID 99 (S): -4.009 -0.072 -0.412 0.324 0.172 0.190 RESID 100 (Q): -2.363 0.629 0.946 -1.937 2.758 -0.214 RESID 101 (D): -6.092 -0.615 3.622 2.717 -0.584 0.119 RESID 102 (T): 10.167 0.301 2.013 -3.288 -2.643 -0.399 RESID 103 (Y): 3.680 -0.092 -0.562 -2.117 0.067 -0.033 RESID 104 (I): 4.966 0.039 -3.473 -1.376 3.549 0.787 RESID 105 (Q): 3.590 ----- 3.968 -1.329 0.912 -1.131 RESID 106 (N): 2.511 -0.363 1.657 3.466 3.412 -0.606 RESID 107 (I): -3.773 -0.380 0.119 0.383 -4.907 0.664 RESID 108 (L): 1.606 0.414 -2.839 -0.746 0.563 0.472 RESID 109 (S): 15.061 0.454 1.535 -3.345 1.567 0.235 RESID 110 (H): 2.115 -0.515 -2.667 ----- ----- 0.861 RESID 111 (A): 1.426 -0.021 -3.006 1.222 0.078 0.708 RESID 112 (F): 5.836 ----- 1.985 1.598 2.491 1.056 RESID 113 (C): 1.958 -0.117 4.237 -5.504 2.719 0.708 RESID 114 (D): -4.074 0.183 2.789 -1.258 ----- -0.730 RESID 115 (L): -8.623 0.332 ----- 2.291 -3.098 -0.222 RESID 116 (E): ----- -0.256 1.312 1.925 -5.719 ----- RESID 117 (T): -0.207 -0.426 ----- 3.292 1.171 0.355 RESID 119 (K): ----- ----- -0.280 -1.486 ----- ----- RESID 120 (D): -5.768 0.424 -2.101 -4.149 ----- 0.072 RESID 121 (K): 9.156 1.139 ----- 6.093 ----- 0.745 RESID 122 (P): ----- ----- -1.370 4.414 -2.830 ----- RESID 123 (W): 4.004 0.293 ----- -1.164 3.687 1.422 RESID 124 (F): ----- ----- -0.582 2.793 0.477 ----- RESID 125 (H): -0.643 -0.318 2.028 -0.586 0.632 0.462 RESID 126 (I): -1.193 0.444 0.586 0.838 1.992 1.240 RESID 127 (N): 3.990 -0.195 -1.006 0.335 -3.026 0.339 RESID 128 (A): 0.387 0.382 0.834 -0.278 0.628 -0.173 RESID 129 (Q): 4.200 0.013 ----- 0.390 -0.590 0.243 RESID 130 (P): ----- ----- 0.936 -0.273 0.275 ----- RESID 131 (D): -2.742 0.024 0.326 -0.924 -2.177 0.080 RESID 132 (A): 0.851 -0.072 1.056 0.325 1.355 -0.032 RESID 133 (G): 1.058 ----- 2.023 -0.856 ----- 0.422 RESID 134 (H): 2.196 -0.330 1.444 1.108 -1.004 0.122 RESID 135 (S): 1.165 -0.281 0.934 2.709 -3.166 0.743 RESID 136 (V): 3.456 0.150 1.237 1.028 ----- 0.173 RESID 137 (T): 1.487 -1.008 -1.073 2.270 -1.503 0.447 RESID 138 (S): -8.702 0.663 -0.593 -0.740 1.741 0.767 RESID 139 (Y): 0.934 0.822 3.058 -0.384 -2.773 1.047 RESID 140 (S): -3.143 -0.726 6.286 1.410 2.317 0.527 RESID 141 (Y): -2.363 -0.790 1.442 -3.559 1.565 1.339 RESID 142 (S): 6.629 -0.149 4.246 4.421 0.852 0.722 RESID 143 (L): -2.084 0.988 3.626 2.705 -1.545 0.674 RESID 144 (F): -4.422 -0.677 1.515 0.982 3.927 0.369 RESID 145 (I): -10.909 -1.667 9.559 4.364 -5.122 -1.357 RESID 146 (V): 1.373 0.533 1.625 -2.549 -1.262 1.378 RESID 147 (S): 4.851 0.099 4.576 2.782 1.383 -0.438 RESID 148 (Q): -3.362 0.723 -0.712 1.624 -0.887 0.570 RESID 149 (G): 4.253 ----- 0.679 2.068 ----- -0.388 RESID 150 (E): -0.250 0.605 2.454 2.708 0.086 0.397 RESID 151 (E): -5.519 -0.023 -0.489 -0.358 0.324 0.995 RESID 152 (T): -4.094 -0.297 2.801 -0.251 -1.316 -0.088 RESID 153 (G): 3.153 ----- 0.632 2.070 ----- -0.506 RESID 154 (A): 8.195 0.039 0.302 0.664 -2.234 1.231 RESID 155 (M): 4.691 -0.137 0.240 -1.690 -1.779 -0.353 RESID 156 (M): 0.892 -0.303 0.213 -1.179 -1.204 0.853 RESID 157 (A): -1.204 0.981 0.811 -1.371 2.481 0.087 RESID 158 (A): -4.373 0.850 -2.254 0.106 3.626 0.184 RESID 159 (G): 8.879 ----- ----- -0.903 ----- -1.093 RESID 160 (P): ----- -1.028 -2.200 1.354 2.152 ----- RESID 161 (L): -4.475 -0.004 ----- -1.361 -4.800 -2.190 RESID 162 (I): -2.471 -0.255 1.971 2.084 1.707 -0.949 RESID 163 (I): 2.250 0.266 0.478 0.375 -0.349 1.240 RESID 164 (T): 2.030 0.713 ----- 0.085 0.055 1.483 RESID 165 (V): -9.381 0.635 -0.059 -1.164 2.480 0.396 RESID 166 (T): -1.759 0.665 ----- -2.382 -3.560 0.959 RESID 167 (P): ----- -0.315 0.177 -5.161 0.860 ----- RESID 168 (N): 3.382 -0.216 -0.285 2.472 -1.394 -0.457 RESID 169 (T): -3.254 0.120 -1.611 -3.136 0.714 0.331 RESID 170 (A): -4.646 0.133 0.760 -1.061 -0.540 -0.211 RESID 171 (I): 3.689 0.338 -0.587 3.945 3.934 0.378 RESID 172 (S): -0.798 0.618 2.810 0.966 1.341 -0.765 RESID 173 (D): -0.469 -0.110 2.101 -1.440 -2.017 0.597 RESID 174 (I): 0.305 0.259 2.691 1.349 2.081 0.558 RESID 175 (F): 0.176 ----- 3.978 -0.822 2.575 1.204 RESID 176 (N): 1.957 ----- 0.917 0.838 ----- -1.388 RESID 177 (T): 4.178 1.121 ----- 2.654 4.475 -0.340 RESID 178 (K): 6.167 1.411 1.091 5.801 2.437 1.139 RESID 179 (D): 0.537 0.244 2.120 -0.831 1.156 0.112 RESID 180 (W): -12.878 -0.106 ----- 0.918 12.080 0.378 RESID 181 (R): -9.133 0.483 ----- 7.438 ----- 1.000 RESID 182 (L): -3.173 ----- -2.330 5.829 0.714 -0.250 RESID 183 (T): -7.989 -0.255 0.167 -4.349 -1.493 0.078 RESID 184 (L): -3.690 0.732 0.512 0.124 -5.741 0.262 RESID 185 (Q): -5.208 -0.562 ----- 2.441 -2.303 0.080 RESID 186 (K): ----- 0.471 1.151 7.807 -0.716 0.162 RESID 187 (E): -1.111 -0.218 ----- 2.611 1.812 -0.865 RESID 188 (E): -15.465 ----- ----- ----- ----- -0.927 RESID 189 (I): -4.720 -0.647 1.141 -1.042 7.889 -0.625 RESID 190 (T): -19.074 -0.685 0.732 0.374 0.783 -2.513 RESID 191 (I): -0.002 0.788 -0.549 -0.248 2.675 0.526 RESID 192 (G): 0.598 ----- 0.373 -0.483 ----- 1.185 RESID 193 (V): 4.918 0.379 0.863 0.316 3.050 0.964 RESID 194 (K): 0.661 0.647 0.508 -1.800 3.641 0.473 RESID 195 (G): -0.372 ----- -0.611 2.909 ----- -0.129 RESID 196 (F): -6.512 0.647 -0.383 -2.130 2.441 -0.298 RESID 197 (Q): -4.785 0.029 3.130 1.760 0.005 0.141 RESID 198 (V): 3.461 -0.129 0.780 -1.284 ----- 0.684 RESID 199 (V): -12.988 1.711 0.528 -4.807 6.095 0.225 RESID 200 (T): -3.119 0.693 ----- -2.168 1.785 0.339 RESID 201 (P): ----- -0.369 -0.354 0.498 1.248 ----- RESID 202 (L): 2.424 0.596 -0.755 0.128 -0.075 0.449 DATA CS_STAT_INFO N RMS: 5.113 ppm Count: 188 Average Difference: 0.183 +/- 5.124 ppm DATA CS_STAT_INFO HA RMS: 0.505 ppm Count: 200 Average Difference: -0.063 +/- 0.502 ppm DATA CS_STAT_INFO C RMS: 1.925 ppm Count: 181 Average Difference: -0.481 +/- 1.869 ppm DATA CS_STAT_INFO CA RMS: 2.475 ppm Count: 198 Average Difference: -0.139 +/- 2.477 ppm DATA CS_STAT_INFO CB RMS: 2.604 ppm Count: 176 Average Difference: -0.359 +/- 2.586 ppm DATA CS_STAT_INFO HN RMS: 0.707 ppm Count: 189 Average Difference: -0.150 +/- 0.693 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 2 (S): N 110.845 110.845 113.870 -3.025 RESID 2 (S): HA 4.699 4.699 4.757 -0.058 RESID 2 (S): C 173.682 173.682 173.173 0.509 RESID 2 (S): CA 58.139 58.139 57.157 0.982 RESID 2 (S): CB 64.156 64.156 64.017 0.139 RESID 2 (S): H 8.128 8.128 7.570 0.558 RESID 3 (I): N 121.740 121.740 121.238 0.502 RESID 3 (I): HA 4.472 4.472 4.298 0.174 RESID 3 (I): C 175.412 175.412 175.599 -0.187 RESID 3 (I): CA 60.092 60.092 62.667 -2.575 RESID 3 (I): CB 38.674 38.674 38.912 -0.238 RESID 3 (I): H 7.989 7.989 7.923 0.066 RESID 4 (E): N 125.919 125.919 119.710 6.209 RESID 4 (E): HA 4.536 4.536 4.273 0.263 RESID 4 (E): C 174.727 174.727 175.595 -0.868 RESID 4 (E): CA 55.310 55.310 56.836 -1.526 RESID 4 (E): CB 32.012 32.012 28.728 3.284 RESID 4 (E): H 8.470 8.470 8.121 0.349 RESID 5 (I): N 123.008 123.008 121.550 1.458 RESID 5 (I): HA 4.380 4.380 4.562 -0.182 RESID 5 (I): C 178.551 178.551 174.949 3.602 RESID 5 (I): CA 59.914 59.914 59.583 0.331 RESID 5 (I): CB 39.507 39.507 39.674 -0.167 RESID 5 (I): H 8.222 8.222 7.918 0.304 RESID 6 (Y): N 109.451 109.451 119.935 -10.484 RESID 6 (Y): HA 4.147 4.147 4.999 -0.852 RESID 6 (Y): CA 63.733 63.733 60.096 3.637 RESID 6 (Y): H 7.513 7.513 8.554 -1.041 RESID 7 (P): HA 4.299 4.299 4.330 -0.031 RESID 7 (P): C 174.342 174.342 175.798 -1.456 RESID 7 (P): CA 56.962 56.962 64.429 -7.467 RESID 7 (P): CB 34.507 34.507 29.933 4.574 RESID 8 (D): N 117.358 117.358 120.268 -2.910 RESID 8 (D): HA 4.704 4.704 4.556 0.148 RESID 8 (D): C 176.579 176.579 174.854 1.725 RESID 8 (D): CA 53.354 53.354 54.904 -1.550 RESID 8 (D): CB 40.121 40.121 42.141 -2.020 RESID 8 (D): H 7.904 7.904 8.297 -0.393 RESID 9 (D): N 121.829 121.829 117.531 4.298 RESID 9 (D): HA 4.323 4.323 4.579 -0.256 RESID 9 (D): C 177.323 177.323 175.095 2.228 RESID 9 (D): CA 56.284 56.284 54.685 1.599 RESID 9 (D): CB 40.717 40.717 42.540 -1.823 RESID 9 (D): H 8.196 8.196 7.989 0.207 RESID 10 (G): N 107.549 107.549 106.700 0.849 RESID 10 (G): C 174.186 174.186 173.393 0.793 RESID 10 (G): CA 45.278 45.278 45.202 0.076 RESID 10 (G): H 8.569 8.569 8.010 0.559 RESID 11 (N): N 118.906 118.906 117.366 1.540 RESID 11 (N): HA 4.500 4.500 4.942 -0.443 RESID 11 (N): C 174.569 174.569 173.617 0.952 RESID 11 (N): CA 53.962 53.962 53.858 0.104 RESID 11 (N): CB 37.494 37.494 40.188 -2.693 RESID 11 (N): H 8.401 8.401 7.801 0.600 RESID 12 (T): N 123.337 123.337 118.590 4.747 RESID 12 (T): HA 5.372 5.372 4.329 1.043 RESID 12 (T): C 169.440 169.440 172.883 -3.443 RESID 12 (T): CA 57.228 57.228 61.811 -4.583 RESID 12 (T): CB 72.050 72.050 69.385 2.665 RESID 12 (T): H 8.924 8.924 8.307 0.617 RESID 13 (L): N 113.368 113.368 124.593 -11.225 RESID 13 (L): HA 4.728 4.728 4.397 0.331 RESID 13 (L): CA 58.007 58.007 54.862 3.145 RESID 13 (L): H 7.287 7.287 8.105 -0.818 RESID 14 (P): HA 4.007 4.007 4.349 -0.342 RESID 14 (P): C 174.250 174.250 176.126 -1.876 RESID 14 (P): CA 59.901 59.901 64.026 -4.125 RESID 14 (P): CB 35.910 35.910 32.088 3.822 RESID 15 (Y): N 113.244 113.244 116.839 -3.595 RESID 15 (Y): HA 5.086 5.086 4.522 0.564 RESID 15 (Y): C 173.670 173.670 175.628 -1.958 RESID 15 (Y): CA 57.443 57.443 58.542 -1.099 RESID 15 (Y): CB 39.710 39.710 38.716 0.994 RESID 15 (Y): H 7.966 7.966 7.568 0.398 RESID 16 (Q): N 126.124 126.124 118.840 7.284 RESID 16 (Q): HA 5.531 5.531 4.164 1.367 RESID 16 (Q): C 174.055 174.055 173.950 0.105 RESID 16 (Q): CA 60.083 60.083 56.217 3.866 RESID 16 (Q): CB 27.234 27.234 28.244 -1.010 RESID 16 (Q): H 7.339 7.339 7.865 -0.526 RESID 17 (V): N 119.464 119.464 118.572 0.892 RESID 17 (V): HA 3.766 3.766 4.433 -0.667 RESID 17 (V): C 173.940 173.940 174.414 -0.474 RESID 17 (V): CA 62.021 62.021 60.813 1.208 RESID 17 (V): CB 32.639 32.639 32.953 -0.314 RESID 17 (V): H 7.821 7.821 7.804 0.017 RESID 18 (F): N 125.732 125.732 126.003 -0.271 RESID 18 (F): HA 4.767 4.767 4.670 0.097 RESID 18 (F): C 176.303 176.303 173.617 2.686 RESID 18 (F): CA 57.023 57.023 59.026 -2.003 RESID 18 (F): CB 42.114 42.114 40.728 1.386 RESID 18 (F): H 9.038 9.038 8.952 0.086 RESID 19 (L): N 119.111 119.111 117.236 1.875 RESID 19 (L): HA 4.463 4.463 4.800 -0.337 RESID 19 (L): C 177.889 177.889 176.346 1.543 RESID 19 (L): CA 58.199 58.199 55.072 3.127 RESID 19 (L): CB 42.003 42.003 40.456 1.547 RESID 19 (L): H 8.067 8.067 8.048 0.019 RESID 20 (N): N 128.285 128.285 118.483 9.802 RESID 20 (N): HA 4.522 4.522 4.660 -0.138 RESID 20 (N): C 173.317 173.317 174.489 -1.172 RESID 20 (N): CA 55.265 55.265 54.481 0.784 RESID 20 (N): CB 38.344 38.344 39.282 -0.938 RESID 20 (N): H 8.604 8.604 8.587 0.017 RESID 21 (L): N 120.695 120.695 115.347 5.348 RESID 21 (L): HA 4.998 4.998 4.652 0.346 RESID 21 (L): C 176.515 176.515 175.527 0.988 RESID 21 (L): CA 53.286 53.286 52.502 0.784 RESID 21 (L): CB 42.472 42.472 45.095 -2.623 RESID 21 (L): H 8.460 8.460 7.273 1.187 RESID 22 (E): N 125.375 125.375 118.245 7.130 RESID 22 (E): HA 4.184 4.184 4.162 0.022 RESID 22 (E): C 176.500 176.500 175.209 1.291 RESID 22 (E): CA 58.476 58.476 56.566 1.910 RESID 22 (E): CB 30.698 30.698 29.767 0.931 RESID 22 (E): H 8.137 8.137 8.473 -0.336 RESID 23 (N): N 117.223 117.223 122.013 -4.790 RESID 23 (N): HA 4.891 4.891 4.884 0.007 RESID 23 (N): C 175.483 175.483 174.947 0.536 RESID 23 (N): CA 51.654 51.654 52.455 -0.801 RESID 23 (N): CB 39.569 39.569 41.729 -2.160 RESID 23 (N): H 8.826 8.826 8.628 0.198 RESID 24 (E): N 123.855 123.855 123.420 0.435 RESID 24 (E): HA 4.008 4.008 4.439 -0.431 RESID 24 (E): C 177.677 177.677 176.014 1.663 RESID 24 (E): CA 58.284 58.284 56.957 1.327 RESID 24 (E): CB 28.833 28.833 30.582 -1.749 RESID 24 (E): H 8.969 8.969 9.239 -0.270 RESID 25 (H): N 119.645 119.645 115.100 4.545 RESID 25 (H): HA 4.290 4.290 4.761 -0.471 RESID 25 (H): C 176.282 176.282 174.495 1.787 RESID 25 (H): CA 58.186 58.186 55.244 2.942 RESID 25 (H): CB 28.265 28.265 30.238 -1.972 RESID 25 (H): H 8.657 8.657 7.816 0.841 RESID 26 (Y): N 115.549 115.549 122.211 -6.662 RESID 26 (Y): HA 4.723 4.723 4.195 0.528 RESID 26 (Y): C 174.012 174.012 176.856 -2.844 RESID 26 (Y): CA 58.845 58.845 61.071 -2.226 RESID 26 (Y): CB 37.452 37.452 37.904 -0.452 RESID 26 (Y): H 7.534 7.534 8.425 -0.891 RESID 27 (Y): N 122.147 122.147 119.398 2.749 RESID 27 (Y): HA 3.722 3.722 4.090 -0.368 RESID 27 (Y): C 176.238 176.238 175.190 1.048 RESID 27 (Y): CA 62.593 62.593 60.612 1.981 RESID 27 (Y): CB 38.998 38.998 38.505 0.493 RESID 27 (Y): H 7.640 7.640 8.288 -0.648 RESID 28 (A): N 119.007 119.007 115.507 3.500 RESID 28 (A): HA 3.900 3.900 4.290 -0.390 RESID 28 (A): C 180.657 180.657 177.979 2.678 RESID 28 (A): CA 55.707 55.707 52.048 3.659 RESID 28 (A): CB 17.476 17.476 20.288 -2.812 RESID 28 (A): H 8.448 8.448 7.814 0.634 RESID 29 (Q): N 119.820 119.820 118.890 0.930 RESID 29 (Q): HA 3.893 3.893 4.139 -0.246 RESID 29 (Q): C 177.636 177.636 177.214 0.422 RESID 29 (Q): CA 59.005 59.005 57.525 1.480 RESID 29 (Q): CB 27.765 27.765 28.481 -0.716 RESID 29 (Q): H 8.079 8.079 7.959 0.120 RESID 30 (A): N 121.467 121.467 119.724 1.743 RESID 30 (A): HA 4.057 4.057 3.902 0.155 RESID 30 (A): C 178.910 178.910 177.538 1.372 RESID 30 (A): CA 55.336 55.336 53.451 1.885 RESID 30 (A): CB 20.049 20.049 17.558 2.490 RESID 30 (A): H 7.941 7.941 7.276 0.665 RESID 31 (I): N 115.706 115.706 116.911 -1.205 RESID 31 (I): HA 3.388 3.388 3.576 -0.188 RESID 31 (I): C 178.574 178.574 177.375 1.199 RESID 31 (I): CA 61.960 61.960 63.364 -1.404 RESID 31 (I): CB 35.538 35.538 37.826 -2.288 RESID 31 (I): H 7.924 7.924 6.899 1.025 RESID 32 (Q): N 120.527 120.527 118.449 2.078 RESID 32 (Q): HA 3.897 3.897 4.013 -0.116 RESID 32 (Q): C 179.467 179.467 177.877 1.590 RESID 32 (Q): CA 59.283 59.283 58.297 0.986 RESID 32 (Q): CB 28.110 28.110 28.756 -0.646 RESID 32 (Q): H 7.831 7.831 7.691 0.140 RESID 33 (L): N 121.489 121.489 111.790 9.699 RESID 33 (L): HA 4.024 4.024 4.688 -0.664 RESID 33 (L): C 177.698 177.698 177.448 0.250 RESID 33 (L): CA 57.997 57.997 53.036 4.961 RESID 33 (L): CB 41.831 41.831 40.048 1.783 RESID 33 (L): H 7.766 7.766 7.477 0.289 RESID 34 (A): N 118.091 118.091 125.020 -6.929 RESID 34 (A): HA 3.020 3.020 3.925 -0.905 RESID 34 (A): C 180.768 180.768 179.655 1.113 RESID 34 (A): CA 53.998 53.998 55.325 -1.327 RESID 34 (A): CB 17.510 17.510 18.398 -0.888 RESID 34 (A): H 7.556 7.556 7.297 0.259 RESID 35 (Q): N 116.676 116.676 116.478 0.198 RESID 35 (Q): HA 3.796 3.796 4.129 -0.333 RESID 35 (Q): C 178.097 178.097 177.697 0.400 RESID 35 (Q): CA 57.865 57.865 57.903 -0.038 RESID 35 (Q): CB 28.009 28.009 27.926 0.083 RESID 35 (Q): H 8.334 8.334 8.519 -0.185 RESID 36 (L): N 121.639 121.639 119.330 2.309 RESID 36 (L): HA 3.839 3.839 4.178 -0.339 RESID 36 (L): C 177.917 177.917 178.588 -0.671 RESID 36 (L): CA 57.894 57.894 57.245 0.649 RESID 36 (L): CB 42.007 42.007 42.055 -0.048 RESID 36 (L): H 7.494 7.494 7.525 -0.031 RESID 37 (F): N 110.907 110.907 119.208 -8.301 RESID 37 (F): HA 4.607 4.607 4.144 0.463 RESID 37 (F): C 175.657 175.657 176.191 -0.534 RESID 37 (F): CA 57.789 57.789 60.373 -2.584 RESID 37 (F): CB 38.606 38.606 39.959 -1.353 RESID 37 (F): H 6.188 6.188 8.484 -2.296 RESID 38 (A): N 117.990 117.990 118.010 -0.020 RESID 38 (A): HA 3.407 3.407 3.988 -0.581 RESID 38 (A): C 176.798 176.798 176.834 -0.036 RESID 38 (A): CA 55.121 55.121 53.193 1.928 RESID 38 (A): CB 20.249 20.249 18.538 1.712 RESID 38 (A): H 6.927 6.927 8.009 -1.082 RESID 39 (H): N 109.894 109.894 117.040 -7.146 RESID 39 (H): HA 4.732 4.732 4.554 0.178 RESID 39 (H): C 175.839 175.839 176.181 -0.342 RESID 39 (H): CA 54.276 54.276 57.572 -3.296 RESID 39 (H): CB 27.930 27.930 32.105 -4.175 RESID 39 (H): H 8.714 8.714 7.502 1.212 RESID 40 (E): N 123.721 123.721 117.949 5.772 RESID 40 (E): HA 4.700 4.700 4.402 0.298 RESID 40 (E): C 174.477 174.477 175.715 -1.238 RESID 40 (E): CA 53.657 53.657 55.764 -2.107 RESID 40 (E): CB 25.235 25.235 29.451 -4.216 RESID 40 (E): H 7.704 7.704 7.652 0.052 RESID 41 (V): N 109.801 109.801 112.923 -3.122 RESID 41 (V): HA 5.044 5.044 4.304 0.740 RESID 41 (V): C 175.170 175.170 175.513 -0.343 RESID 41 (V): CA 58.201 58.201 59.430 -1.229 RESID 41 (V): CB 35.753 35.753 33.153 2.600 RESID 41 (V): H 7.288 7.288 7.041 0.247 RESID 42 (D): N 119.336 119.336 120.707 -1.371 RESID 42 (D): HA 4.316 4.316 4.660 -0.344 RESID 42 (D): C 177.063 177.063 177.141 -0.078 RESID 42 (D): CA 55.380 55.380 53.127 2.252 RESID 42 (D): CB 41.324 41.324 43.265 -1.941 RESID 42 (D): H 8.665 8.665 7.777 0.888 RESID 43 (D): N 121.828 121.828 120.196 1.632 RESID 43 (D): HA 4.316 4.316 4.265 0.051 RESID 43 (D): C 178.148 178.148 177.309 0.839 RESID 43 (D): CA 53.939 53.939 57.316 -3.377 RESID 43 (D): CB 41.732 41.732 41.128 0.604 RESID 43 (D): H 8.511 8.511 8.778 -0.267 RESID 44 (N): N 116.193 116.193 115.841 0.352 RESID 44 (N): HA 4.850 4.850 4.523 0.327 RESID 44 (N): C 175.670 175.670 175.829 -0.159 RESID 44 (N): CA 52.699 52.699 54.755 -2.056 RESID 44 (N): CB 39.578 39.578 39.572 0.006 RESID 44 (N): H 8.286 8.286 8.657 -0.371 RESID 45 (G): N 108.325 108.325 105.841 2.484 RESID 45 (G): C 173.600 173.600 173.014 0.586 RESID 45 (G): CA 45.470 45.470 44.611 0.859 RESID 45 (G): H 8.010 8.010 7.902 0.108 RESID 46 (Q): N 120.227 120.227 117.867 2.360 RESID 46 (Q): HA 4.300 4.300 4.411 -0.111 RESID 46 (Q): C 175.878 175.878 174.899 0.979 RESID 46 (Q): CA 54.075 54.075 53.176 0.899 RESID 46 (Q): CB 29.715 29.715 30.054 -0.339 RESID 46 (Q): H 8.056 8.056 7.548 0.508 RESID 47 (L): N 115.545 115.545 123.048 -7.503 RESID 47 (L): HA 4.695 4.695 3.778 0.917 RESID 47 (L): C 174.340 174.340 175.777 -1.437 RESID 47 (L): CA 56.682 56.682 55.973 0.709 RESID 47 (L): CB 42.708 42.708 42.415 0.293 RESID 47 (L): H 8.714 8.714 8.552 0.162 RESID 48 (D): N 128.549 128.549 128.081 0.468 RESID 48 (D): HA 4.832 4.832 4.751 0.081 RESID 48 (D): C 176.187 176.187 176.462 -0.275 RESID 48 (D): CA 52.023 52.023 52.715 -0.692 RESID 48 (D): CB 42.129 42.129 41.835 0.294 RESID 48 (D): H 8.954 8.954 8.079 0.875 RESID 49 (L): N 125.216 125.216 126.592 -1.376 RESID 49 (L): HA 3.931 3.931 4.148 -0.217 RESID 49 (L): C 178.573 178.573 177.703 0.870 RESID 49 (L): CA 58.097 58.097 56.861 1.236 RESID 49 (L): CB 42.064 42.064 40.584 1.480 RESID 49 (L): H 8.964 8.964 8.878 0.086 RESID 50 (A): N 121.199 121.199 122.211 -1.012 RESID 50 (A): HA 4.081 4.081 4.150 -0.069 RESID 50 (A): C 181.434 181.434 178.531 2.903 RESID 50 (A): CA 55.341 55.341 54.362 0.979 RESID 50 (A): CB 17.839 17.839 19.302 -1.463 RESID 50 (A): H 8.108 8.108 8.081 0.027 RESID 51 (K): N 120.307 120.307 118.078 2.229 RESID 51 (K): HA 3.924 3.924 4.455 -0.531 RESID 51 (K): C 180.089 180.089 178.598 1.491 RESID 51 (K): CA 59.879 59.879 57.519 2.360 RESID 51 (K): CB 33.168 33.168 33.302 -0.134 RESID 51 (K): H 7.833 7.833 7.815 0.018 RESID 52 (A): N 123.136 123.136 123.371 -0.235 RESID 52 (A): HA 4.254 4.254 4.190 0.064 RESID 52 (A): C 177.962 177.962 178.400 -0.438 RESID 52 (A): CA 55.948 55.948 54.077 1.871 RESID 52 (A): CB 17.214 17.214 18.110 -0.896 RESID 52 (A): H 9.070 9.070 8.792 0.278 RESID 53 (L): N 120.525 120.525 118.620 1.905 RESID 53 (L): HA 4.331 4.331 4.103 0.228 RESID 53 (L): C 178.745 178.745 177.299 1.446 RESID 53 (L): CA 58.017 58.017 57.227 0.790 RESID 53 (L): CB 41.701 41.701 41.990 -0.289 RESID 53 (L): H 8.614 8.614 7.689 0.925 RESID 54 (K): N 118.646 118.646 117.832 0.814 RESID 54 (K): HA 4.019 4.019 4.155 -0.136 RESID 54 (K): C 179.576 179.576 179.081 0.495 RESID 54 (K): CA 59.384 59.384 58.426 0.958 RESID 54 (K): CB 32.324 32.324 32.556 -0.232 RESID 54 (K): H 7.415 7.415 7.900 -0.485 RESID 55 (K): N 120.303 120.303 120.692 -0.389 RESID 55 (K): HA 4.119 4.119 4.090 0.029 RESID 55 (K): C 179.095 179.095 178.736 0.359 RESID 55 (K): CA 58.222 58.222 59.175 -0.953 RESID 55 (K): CB 31.692 31.692 32.232 -0.540 RESID 55 (K): H 7.968 7.968 7.677 0.291 RESID 56 (A): N 121.141 121.141 121.697 -0.556 RESID 56 (A): HA 4.103 4.103 4.326 -0.223 RESID 56 (A): C 179.853 179.853 179.536 0.317 RESID 56 (A): CA 55.389 55.389 54.767 0.622 RESID 56 (A): CB 18.272 18.272 18.424 -0.152 RESID 56 (A): H 8.459 8.459 8.191 0.268 RESID 57 (Q): N 115.455 115.455 116.112 -0.657 RESID 57 (Q): HA 3.947 3.947 4.173 -0.226 RESID 57 (Q): C 176.579 176.579 176.433 0.146 RESID 57 (Q): CA 57.942 57.942 56.902 1.040 RESID 57 (Q): CB 28.596 28.596 28.531 0.065 RESID 57 (Q): H 8.324 8.324 7.759 0.565 RESID 58 (A): N 118.966 118.966 120.688 -1.722 RESID 58 (A): HA 4.336 4.336 4.502 -0.166 RESID 58 (A): C 177.280 177.280 177.242 0.038 RESID 58 (A): CA 52.056 52.056 51.453 0.604 RESID 58 (A): CB 19.187 19.187 19.795 -0.608 RESID 58 (A): H 7.305 7.305 7.362 -0.057 RESID 59 (Q): N 119.797 119.797 119.850 -0.053 RESID 59 (Q): HA 4.668 4.668 4.302 0.366 RESID 59 (Q): CA 52.192 52.192 55.106 -2.914 RESID 59 (Q): CB 28.427 28.427 28.696 -0.269 RESID 59 (Q): H 7.470 7.470 7.310 0.160 RESID 60 (P): HA 4.431 4.431 4.184 0.247 RESID 60 (P): C 177.027 177.027 176.757 0.270 RESID 60 (P): CA 64.286 64.286 65.257 -0.971 RESID 60 (P): CB 32.110 32.110 32.157 -0.047 RESID 61 (D): N 114.032 114.032 115.526 -1.494 RESID 61 (D): HA 4.568 4.568 4.558 0.010 RESID 61 (D): C 175.235 175.235 175.714 -0.479 RESID 61 (D): CA 53.786 53.786 55.419 -1.633 RESID 61 (D): CB 39.617 39.617 41.632 -2.015 RESID 61 (D): H 8.579 8.579 8.492 0.087 RESID 62 (L): N 119.064 119.064 119.289 -0.225 RESID 62 (L): HA 5.154 5.154 4.482 0.672 RESID 62 (L): C 175.857 175.857 175.031 0.826 RESID 62 (L): CA 53.730 53.730 54.166 -0.436 RESID 62 (L): CB 44.617 44.617 44.483 0.134 RESID 62 (L): H 7.494 7.494 7.680 -0.186 RESID 63 (A): N 123.325 123.325 117.959 5.366 RESID 63 (A): HA 4.772 4.772 4.980 -0.208 RESID 63 (A): C 176.609 176.609 175.697 0.912 RESID 63 (A): CA 50.875 50.875 50.056 0.819 RESID 63 (A): CB 21.136 21.136 21.209 -0.073 RESID 63 (A): H 8.317 8.317 7.540 0.777 RESID 64 (I): N 123.630 123.630 116.553 7.077 RESID 64 (I): HA 4.377 4.377 3.880 0.497 RESID 64 (I): C 176.955 176.955 175.519 1.436 RESID 64 (I): CA 62.104 62.104 63.334 -1.230 RESID 64 (I): CB 37.784 37.784 36.809 0.975 RESID 64 (I): H 8.935 8.935 8.376 0.559 RESID 65 (I): N 123.488 123.488 125.795 -2.307 RESID 65 (I): HA 4.580 4.580 4.335 0.245 RESID 65 (I): C 175.289 175.289 176.057 -0.768 RESID 65 (I): CA 60.217 60.217 61.249 -1.032 RESID 65 (I): CB 40.686 40.686 39.331 1.355 RESID 65 (I): H 8.739 8.739 8.155 0.584 RESID 66 (A): N 122.210 122.210 123.973 -1.763 RESID 66 (A): HA 4.679 4.679 4.680 -0.001 RESID 66 (A): C 175.132 175.132 175.530 -0.398 RESID 66 (A): CA 52.492 52.492 51.492 1.000 RESID 66 (A): CB 22.181 22.181 20.944 1.237 RESID 66 (A): H 7.653 7.653 7.899 -0.246 RESID 67 (T): N 124.268 124.268 116.492 7.776 RESID 67 (T): HA 4.170 4.170 4.561 -0.391 RESID 67 (T): C 177.029 177.029 173.353 3.676 RESID 67 (T): CA 60.565 60.565 60.877 -0.312 RESID 67 (T): CB 62.330 62.330 67.833 -5.503 RESID 67 (T): H 8.351 8.351 8.599 -0.248 RESID 68 (N): N 125.730 125.730 120.797 4.933 RESID 68 (N): HA 4.084 4.084 5.008 -0.924 RESID 68 (N): C 176.256 176.256 173.504 2.752 RESID 68 (N): CA 55.266 55.266 51.926 3.340 RESID 68 (N): CB 43.850 43.850 41.009 2.841 RESID 68 (N): H 7.953 7.953 8.423 -0.470 RESID 69 (N): N 117.824 117.824 118.813 -0.989 RESID 69 (N): HA 5.144 5.144 5.348 -0.204 RESID 69 (N): C 173.049 173.049 174.497 -1.448 RESID 69 (N): CA 53.574 53.574 52.195 1.379 RESID 69 (N): CB 38.978 38.978 42.231 -3.253 RESID 69 (N): H 7.794 7.794 8.541 -0.747 RESID 70 (M): N 122.784 122.784 118.140 4.644 RESID 70 (M): HA 4.836 4.836 4.951 -0.115 RESID 70 (M): C 175.372 175.372 174.056 1.316 RESID 70 (M): CA 55.018 55.018 54.703 0.315 RESID 70 (M): CB 36.276 36.276 36.405 -0.129 RESID 70 (M): H 8.859 8.859 8.579 0.280 RESID 71 (T): N 120.043 120.043 116.312 3.731 RESID 71 (T): HA 5.166 5.166 4.613 0.553 RESID 71 (T): C 172.842 172.842 173.181 -0.339 RESID 71 (T): CA 62.301 62.301 61.042 1.259 RESID 71 (T): CB 71.265 71.265 69.329 1.936 RESID 71 (T): H 8.601 8.601 8.256 0.345 RESID 72 (L): N 127.863 127.863 127.522 0.341 RESID 72 (L): HA 4.694 4.694 4.708 -0.014 RESID 72 (L): C 174.078 174.078 174.211 -0.133 RESID 72 (L): CA 54.032 54.032 53.293 0.739 RESID 72 (L): CB 45.528 45.528 45.412 0.116 RESID 72 (L): H 9.352 9.352 8.528 0.824 RESID 73 (K): N 125.476 125.476 124.682 0.794 RESID 73 (K): HA 5.349 5.349 4.585 0.764 RESID 73 (K): C 172.921 172.921 174.412 -1.491 RESID 73 (K): CA 55.520 55.520 54.561 0.959 RESID 73 (K): CB 41.942 41.942 35.638 6.304 RESID 73 (K): H 8.518 8.518 8.439 0.079 RESID 74 (K): N 124.268 124.268 120.941 3.327 RESID 74 (K): HA 4.357 4.357 4.712 -0.355 RESID 74 (K): C 174.009 174.009 175.031 -1.022 RESID 74 (K): CA 55.197 55.197 54.429 0.768 RESID 74 (K): CB 35.994 35.994 35.338 0.656 RESID 74 (K): H 8.363 8.363 9.008 -0.645 RESID 75 (S): N 115.492 115.492 114.471 1.021 RESID 75 (S): HA 4.728 4.728 4.686 0.042 RESID 75 (S): C 174.256 174.256 173.131 1.125 RESID 75 (S): CA 56.819 56.819 57.947 -1.128 RESID 75 (S): CB 63.812 63.812 65.926 -2.114 RESID 75 (S): H 7.890 7.890 8.250 -0.360 RESID 76 (F): N 114.848 114.848 121.127 -6.279 RESID 76 (F): HA 4.724 4.724 4.213 0.511 RESID 76 (F): C 178.601 178.601 175.267 3.334 RESID 76 (F): CA 57.448 57.448 58.535 -1.087 RESID 76 (F): CB 40.963 40.963 39.001 1.962 RESID 76 (F): H 7.298 7.298 8.569 -1.271 RESID 77 (S): N 112.940 112.940 115.094 -2.154 RESID 77 (S): HA 4.700 4.700 4.458 0.242 RESID 77 (S): C 174.549 174.549 173.805 0.744 RESID 77 (S): CA 60.663 60.663 58.544 2.119 RESID 77 (S): CB 63.636 63.636 63.441 0.195 RESID 77 (S): H 8.187 8.187 7.752 0.435 RESID 78 (T): N 107.509 107.509 111.523 -4.014 RESID 78 (T): HA 4.526 4.526 4.422 0.104 RESID 78 (T): C 174.395 174.395 175.435 -1.040 RESID 78 (T): CA 58.984 58.984 61.176 -2.192 RESID 78 (T): CB 73.039 73.039 69.905 3.134 RESID 78 (T): H 7.367 7.367 7.997 -0.630 RESID 79 (L): N 123.239 123.239 123.775 -0.536 RESID 79 (L): HA 4.737 4.737 4.149 0.588 RESID 79 (L): C 178.430 178.430 178.356 0.074 RESID 79 (L): CA 57.381 57.381 56.503 0.878 RESID 79 (L): CB 41.984 41.984 41.338 0.646 RESID 79 (L): H 8.698 8.698 8.775 -0.077 RESID 80 (S): N 111.862 111.862 116.476 -4.614 RESID 80 (S): HA 4.103 4.103 4.104 -0.001 RESID 80 (S): C 174.109 174.109 175.878 -1.769 RESID 80 (S): CA 57.264 57.264 61.701 -4.437 RESID 80 (S): CB 62.146 62.146 62.844 -0.698 RESID 80 (S): H 7.910 7.910 8.469 -0.559 RESID 81 (A): N 121.743 121.743 123.325 -1.582 RESID 81 (A): HA 4.742 4.742 4.491 0.251 RESID 81 (A): C 175.519 175.519 178.942 -3.423 RESID 81 (A): CA 53.691 53.691 54.091 -0.400 RESID 81 (A): CB 21.785 21.785 18.702 3.083 RESID 81 (A): H 8.963 8.963 7.741 1.222 RESID 82 (L): N 125.158 125.158 120.451 4.707 RESID 82 (L): HA 5.011 5.011 4.148 0.863 RESID 82 (L): C 172.592 172.592 179.286 -6.694 RESID 82 (L): CA 51.661 51.661 57.761 -6.100 RESID 82 (L): CB 43.174 43.174 41.082 2.092 RESID 82 (L): H 9.094 9.094 7.619 1.475 RESID 83 (T): N 120.865 120.865 110.830 10.035 RESID 83 (T): HA 4.068 4.068 3.987 0.081 RESID 83 (T): C 177.889 177.889 176.965 0.924 RESID 83 (T): CA 56.557 56.557 66.453 -9.896 RESID 83 (T): H 8.413 8.413 8.201 0.212 RESID 84 (T): N 117.148 117.148 119.003 -1.855 RESID 84 (T): HA 3.875 3.875 4.040 -0.165 RESID 84 (T): C 175.847 175.847 176.514 -0.667 RESID 84 (T): CA 67.025 67.025 67.183 -0.158 RESID 84 (T): CB 68.474 68.474 68.116 0.358 RESID 84 (T): H 7.643 7.643 7.815 -0.172 RESID 85 (T): N 119.316 119.316 117.834 1.482 RESID 85 (T): HA 3.941 3.941 4.206 -0.265 RESID 85 (T): C 175.909 175.909 176.097 -0.188 RESID 85 (T): CA 67.303 67.303 65.387 1.916 RESID 85 (T): CB 68.646 68.646 68.781 -0.135 RESID 85 (T): H 7.636 7.636 7.747 -0.111 RESID 86 (L): N 118.332 118.332 121.550 -3.218 RESID 86 (L): HA 4.128 4.128 4.055 0.073 RESID 86 (L): C 177.863 177.863 177.532 0.331 RESID 86 (L): CA 58.635 58.635 57.695 0.940 RESID 86 (L): H 7.665 7.665 8.152 -0.487 RESID 87 (S): N 112.919 112.919 112.767 0.152 RESID 87 (S): HA 4.513 4.513 4.245 0.268 RESID 87 (S): C 177.902 177.902 177.202 0.700 RESID 87 (S): CA 58.120 58.120 60.806 -2.686 RESID 87 (S): CB 64.117 64.117 63.153 0.964 RESID 87 (S): H 8.335 8.335 8.142 0.193 RESID 88 (E): N 114.548 114.548 123.107 -8.559 RESID 88 (E): HA 4.348 4.348 4.066 0.282 RESID 88 (E): C 176.080 176.080 178.173 -2.093 RESID 88 (E): CA 58.155 58.155 59.253 -1.098 RESID 88 (E): CB 28.284 28.284 29.733 -1.449 RESID 88 (E): H 8.342 8.342 7.743 0.599 RESID 89 (Q): N 120.634 120.634 114.641 5.993 RESID 89 (Q): HA 4.854 4.854 4.390 0.464 RESID 89 (Q): C 176.008 176.008 177.937 -1.929 RESID 89 (Q): CA 54.171 54.171 56.080 -1.909 RESID 89 (Q): CB 29.738 29.738 28.372 1.366 RESID 89 (Q): H 8.051 8.051 8.551 -0.500 RESID 90 (L): N 120.656 120.656 123.615 -2.959 RESID 90 (L): HA 4.493 4.493 4.288 0.205 RESID 90 (L): C 177.095 177.095 177.492 -0.397 RESID 90 (L): CA 55.444 55.444 56.309 -0.865 RESID 90 (L): CB 41.449 41.449 42.001 -0.552 RESID 90 (L): H 8.183 8.183 7.966 0.217 RESID 91 (K): N 121.389 121.389 118.189 3.200 RESID 91 (K): HA 4.572 4.572 4.196 0.376 RESID 91 (K): C 174.205 174.205 177.374 -3.169 RESID 91 (K): CA 57.404 57.404 58.700 -1.296 RESID 91 (K): CB 34.423 34.423 31.816 2.607 RESID 91 (K): H 8.301 8.301 7.598 0.703 RESID 92 (I): N 118.304 118.304 120.030 -1.726 RESID 92 (I): HA 4.182 4.182 3.924 0.258 RESID 92 (I): C 175.952 175.952 176.718 -0.766 RESID 92 (I): CA 63.586 63.586 62.960 0.626 RESID 92 (I): CB 48.652 48.652 38.473 10.179 RESID 92 (I): H 7.352 7.352 7.767 -0.415 RESID 93 (E): N 110.376 110.376 120.740 -10.364 RESID 93 (E): HA 4.724 4.724 4.235 0.489 RESID 93 (E): C 177.619 177.619 176.277 1.342 RESID 93 (E): CA 55.655 55.655 56.370 -0.715 RESID 93 (E): CB 24.953 24.953 29.221 -4.268 RESID 93 (E): H 5.915 5.915 7.332 -1.417 RESID 94 (G): N 110.446 110.446 107.426 3.020 RESID 94 (G): C 173.984 173.984 175.498 -1.514 RESID 94 (G): CA 45.405 45.405 45.113 0.292 RESID 94 (G): H 8.528 8.528 7.988 0.540 RESID 95 (V): N 113.666 113.666 118.798 -5.132 RESID 95 (V): HA 4.399 4.399 4.231 0.168 RESID 95 (V): C 177.063 177.063 174.491 2.572 RESID 95 (V): CA 63.307 63.307 61.587 1.720 RESID 95 (V): CB 32.404 32.404 29.193 3.211 RESID 95 (V): H 8.079 8.079 8.036 0.043 RESID 96 (L): N 121.818 121.818 121.301 0.517 RESID 96 (L): HA 4.718 4.718 4.627 0.091 RESID 96 (L): C 177.782 177.782 177.756 0.026 RESID 96 (L): CA 55.470 55.470 56.201 -0.731 RESID 96 (L): CB 42.155 42.155 42.525 -0.370 RESID 96 (L): H 8.522 8.522 7.608 0.914 RESID 97 (G): N 109.906 109.906 104.591 5.315 RESID 97 (G): C 173.960 173.960 174.581 -0.621 RESID 97 (G): CA 45.365 45.365 44.466 0.899 RESID 97 (G): H 8.332 8.332 8.164 0.168 RESID 98 (I): N 115.387 115.387 120.178 -4.791 RESID 98 (I): HA 3.771 3.771 3.947 -0.176 RESID 98 (I): C 173.960 173.960 175.584 -1.624 RESID 98 (I): CA 58.168 58.168 61.957 -3.789 RESID 98 (I): CB 37.123 37.123 39.187 -2.063 RESID 98 (I): H 8.106 8.106 7.564 0.542 RESID 99 (S): N 115.354 115.354 116.222 -0.868 RESID 99 (S): HA 4.513 4.513 4.531 -0.018 RESID 99 (S): C 174.340 174.340 175.032 -0.692 RESID 99 (S): CA 58.145 58.145 57.863 0.282 RESID 99 (S): CB 64.216 64.216 63.711 0.505 RESID 99 (S): H 8.101 8.101 7.947 0.154 RESID 100 (Q): N 117.326 117.326 120.270 -2.944 RESID 100 (Q): HA 4.715 4.715 4.155 0.560 RESID 100 (Q): C 177.025 177.025 176.639 0.386 RESID 100 (Q): CA 56.421 56.421 58.003 -1.582 RESID 100 (Q): CB 31.486 31.486 28.858 2.628 RESID 100 (Q): H 8.347 8.347 8.608 -0.261 RESID 101 (D): N 110.865 110.865 117.634 -6.769 RESID 101 (D): HA 3.964 3.964 4.576 -0.612 RESID 101 (D): C 178.542 178.542 175.412 3.130 RESID 101 (D): CA 56.794 56.794 54.611 2.183 RESID 101 (D): CB 39.730 39.730 41.335 -1.605 RESID 101 (D): H 8.178 8.178 8.012 0.166 RESID 102 (T): N 120.656 120.656 111.099 9.557 RESID 102 (T): HA 4.281 4.281 3.935 0.346 RESID 102 (T): C 174.660 174.660 172.490 2.170 RESID 102 (T): CA 59.948 59.948 62.913 -2.965 RESID 102 (T): CB 63.704 63.704 67.843 -4.139 RESID 102 (T): H 7.770 7.770 8.062 -0.292 RESID 103 (Y): N 120.555 120.555 117.169 3.386 RESID 103 (Y): HA 4.636 4.636 4.701 -0.065 RESID 103 (Y): C 174.610 174.610 175.686 -1.076 RESID 103 (Y): CA 53.965 53.965 56.098 -2.133 RESID 103 (Y): CB 40.974 40.974 40.737 0.237 RESID 103 (Y): H 8.046 8.046 7.397 0.649 RESID 104 (I): N 122.702 122.702 117.653 5.049 RESID 104 (I): HA 4.005 4.005 3.897 0.108 RESID 104 (I): C 173.933 173.933 177.432 -3.499 RESID 104 (I): CA 59.196 59.196 61.253 -2.057 RESID 104 (I): CB 42.021 42.021 38.205 3.816 RESID 104 (I): H 8.875 8.875 8.151 0.724 RESID 105 (Q): N 124.233 124.233 121.555 2.678 RESID 105 (Q): C 179.244 179.244 175.265 3.979 RESID 105 (Q): CA 57.444 57.444 58.539 -1.095 RESID 105 (Q): CB 28.201 28.201 27.734 0.467 RESID 105 (Q): H 7.928 7.928 9.021 -1.093 RESID 106 (N): N 117.989 117.989 116.396 1.593 RESID 106 (N): HA 4.277 4.277 4.674 -0.397 RESID 106 (N): C 178.180 178.180 176.307 1.873 RESID 106 (N): CA 58.259 58.259 55.351 2.908 RESID 106 (N): CB 42.393 42.393 39.305 3.088 RESID 106 (N): H 7.672 7.672 8.214 -0.542 RESID 107 (I): N 113.665 113.665 118.015 -4.350 RESID 107 (I): HA 3.739 3.739 4.102 -0.363 RESID 107 (I): C 176.202 176.202 176.666 -0.464 RESID 107 (I): CA 62.684 62.684 61.949 0.735 RESID 107 (I): CB 34.701 34.701 39.048 -4.347 RESID 107 (I): H 8.069 8.069 7.482 0.587 RESID 108 (L): N 122.825 122.825 120.512 2.313 RESID 108 (L): HA 4.370 4.370 3.961 0.409 RESID 108 (L): C 174.388 174.388 177.105 -2.717 RESID 108 (L): CA 55.495 55.495 55.990 -0.495 RESID 108 (L): CB 42.102 42.102 41.327 0.775 RESID 108 (L): H 8.551 8.551 8.279 0.272 RESID 109 (S): N 129.904 129.904 114.700 15.204 RESID 109 (S): HA 4.725 4.725 4.260 0.465 RESID 109 (S): C 177.957 177.957 176.170 1.787 RESID 109 (S): CA 58.139 58.139 61.577 -3.438 RESID 109 (S): CB 64.256 64.256 62.788 1.468 RESID 109 (S): H 8.363 8.363 8.119 0.244 RESID 110 (H): N 121.851 121.851 120.864 0.987 RESID 110 (H): HA 4.280 4.280 4.556 -0.276 RESID 110 (H): C 173.751 173.751 176.551 -2.800 RESID 110 (H): H 8.345 8.345 7.715 0.630 RESID 111 (A): N 123.270 123.270 122.651 0.619 RESID 111 (A): HA 4.056 4.056 4.165 -0.109 RESID 111 (A): C 175.343 175.343 178.552 -3.209 RESID 111 (A): CA 55.249 55.249 54.000 1.249 RESID 111 (A): CB 18.410 18.410 18.139 0.271 RESID 111 (A): H 8.474 8.474 7.851 0.624 RESID 112 (F): N 121.679 121.679 116.006 5.673 RESID 112 (F): C 177.887 177.887 175.653 2.234 RESID 112 (F): CA 61.288 61.288 60.008 1.280 RESID 112 (F): CB 41.992 41.992 39.345 2.647 RESID 112 (F): H 8.197 8.197 7.268 0.929 RESID 113 (C): N 120.597 120.597 118.680 1.917 RESID 113 (C): HA 4.539 4.539 4.599 -0.060 RESID 113 (C): C 177.574 177.574 172.952 4.622 RESID 113 (C): CA 52.218 52.218 57.251 -5.033 RESID 113 (C): CB 32.583 32.583 29.396 3.187 RESID 113 (C): H 8.362 8.362 7.804 0.558 RESID 114 (D): N 119.326 119.326 123.085 -3.759 RESID 114 (D): HA 4.547 4.547 4.412 0.135 RESID 114 (D): C 177.845 177.845 175.545 2.300 RESID 114 (D): CA 53.612 53.612 55.134 -1.522 RESID 114 (D): H 8.056 8.056 8.834 -0.778 RESID 115 (L): N 116.185 116.185 118.101 -1.916 RESID 115 (L): HA 4.769 4.769 4.934 -0.165 RESID 115 (L): CA 57.168 57.168 54.510 2.659 RESID 115 (L): CB 37.653 37.653 40.554 -2.901 RESID 115 (L): H 8.159 8.159 8.352 -0.193 RESID 116 (E): HA 4.138 4.138 4.237 -0.099 RESID 116 (E): C 178.351 178.351 177.155 1.196 RESID 116 (E): CA 58.583 58.583 56.914 1.669 RESID 116 (E): CB 24.444 24.444 29.338 -4.894 RESID 117 (T): N 110.523 110.523 106.665 3.858 RESID 117 (T): HA 3.498 3.498 3.839 -0.341 RESID 117 (T): CA 66.592 66.592 62.698 3.894 RESID 117 (T): CB 68.087 68.087 67.637 0.450 RESID 117 (T): H 8.648 8.648 8.344 0.304 RESID 119 (K): C 175.105 175.105 175.208 -0.103 RESID 119 (K): CA 55.405 55.405 56.934 -1.529 RESID 120 (D): N 115.506 115.506 120.058 -4.552 RESID 120 (D): HA 4.710 4.710 4.217 0.493 RESID 120 (D): C 173.734 173.734 175.453 -1.719 RESID 120 (D): CA 51.734 51.734 54.471 -2.737 RESID 120 (D): H 7.839 7.839 7.502 0.337 RESID 121 (K): N 129.440 129.440 120.906 8.534 RESID 121 (K): HA 5.117 5.117 3.643 1.474 RESID 121 (K): CA 61.704 61.704 55.591 6.113 RESID 121 (K): H 8.999 8.999 8.083 0.916 RESID 122 (P): C 173.529 173.529 175.178 -1.649 RESID 122 (P): CA 66.331 66.331 62.079 4.252 RESID 122 (P): CB 26.701 26.701 30.418 -3.717 RESID 123 (W): N 123.828 123.828 121.893 1.935 RESID 123 (W): HA 4.775 4.775 4.195 0.580 RESID 123 (W): CA 54.518 54.518 57.053 -2.535 RESID 123 (W): CB 31.636 31.636 27.664 3.972 RESID 123 (W): H 8.458 8.458 8.060 0.398 RESID 124 (F): C 174.675 174.675 175.202 -0.527 RESID 124 (F): CA 60.860 60.860 58.197 2.663 RESID 124 (F): CB 40.688 40.688 40.065 0.624 RESID 125 (H): N 117.297 117.297 118.943 -1.646 RESID 125 (H): HA 4.851 4.851 5.083 -0.232 RESID 125 (H): C 174.989 174.989 173.015 1.974 RESID 125 (H): CA 54.578 54.578 55.332 -0.754 RESID 125 (H): CB 31.082 31.082 30.458 0.624 RESID 125 (H): H 8.598 8.598 8.168 0.430 RESID 126 (I): N 120.850 120.850 122.093 -1.243 RESID 126 (I): HA 4.838 4.838 4.382 0.456 RESID 126 (I): C 174.838 174.838 174.235 0.603 RESID 126 (I): CA 60.996 60.996 60.665 0.331 RESID 126 (I): CB 40.081 40.081 38.748 1.333 RESID 126 (I): H 9.339 9.339 7.856 1.483 RESID 127 (N): N 124.975 124.975 121.371 3.604 RESID 127 (N): HA 4.818 4.818 5.024 -0.206 RESID 127 (N): C 173.256 173.256 174.322 -1.066 RESID 127 (N): CA 52.804 52.804 52.377 0.427 RESID 127 (N): CB 39.159 39.159 42.145 -2.986 RESID 127 (N): H 8.564 8.564 8.128 0.436 RESID 128 (A): N 125.752 125.752 125.547 0.205 RESID 128 (A): HA 4.855 4.855 4.540 0.315 RESID 128 (A): C 177.248 177.248 176.311 0.937 RESID 128 (A): CA 51.014 51.014 51.797 -0.784 RESID 128 (A): CB 21.108 21.108 20.079 1.029 RESID 128 (A): H 8.348 8.348 8.526 -0.178 RESID 129 (Q): N 121.367 121.367 117.502 3.865 RESID 129 (Q): HA 4.585 4.585 4.621 -0.036 RESID 129 (Q): CA 53.596 53.596 52.998 0.598 RESID 129 (Q): CB 29.324 29.324 30.883 -1.559 RESID 129 (Q): H 8.632 8.632 8.256 0.376 RESID 130 (P): C 176.450 176.450 175.541 0.909 RESID 130 (P): CA 63.676 63.676 63.745 -0.069 RESID 130 (P): CB 31.280 31.280 31.418 -0.137 RESID 131 (D): N 118.874 118.874 123.386 -4.512 RESID 131 (D): HA 4.506 4.506 4.686 -0.180 RESID 131 (D): C 175.795 175.795 175.593 0.202 RESID 131 (D): CA 53.556 53.556 54.412 -0.856 RESID 131 (D): CB 40.984 40.984 42.641 -1.657 RESID 131 (D): H 8.176 8.176 8.117 0.059 RESID 132 (A): N 122.171 122.171 121.507 0.664 RESID 132 (A): HA 4.104 4.104 4.019 0.085 RESID 132 (A): C 178.243 178.243 176.848 1.395 RESID 132 (A): CA 53.363 53.363 53.058 0.305 RESID 132 (A): CB 18.569 18.569 17.222 1.347 RESID 132 (A): H 8.150 8.150 8.034 0.116 RESID 133 (G): N 106.780 106.780 104.511 2.269 RESID 133 (G): C 174.330 174.330 172.468 1.862 RESID 133 (G): CA 45.644 45.644 45.388 0.256 RESID 133 (G): H 8.243 8.243 8.158 0.085 RESID 134 (H): N 117.527 117.527 118.273 -0.746 RESID 134 (H): HA 4.694 4.694 4.869 -0.175 RESID 134 (H): C 174.270 174.270 173.020 1.250 RESID 134 (H): CA 55.526 55.526 55.426 0.100 RESID 134 (H): CB 28.324 28.324 30.129 -1.805 RESID 134 (H): H 8.054 8.054 8.013 0.041 RESID 135 (S): N 116.029 116.029 118.385 -2.356 RESID 135 (S): HA 4.695 4.695 4.650 0.045 RESID 135 (S): C 173.834 173.834 172.902 0.932 RESID 135 (S): CA 58.958 58.958 56.824 2.134 RESID 135 (S): CB 63.600 63.600 66.632 -3.032 RESID 135 (S): H 8.523 8.523 8.080 0.443 RESID 136 (V): N 122.838 122.838 120.008 2.830 RESID 136 (V): HA 4.403 4.403 4.242 0.161 RESID 136 (V): C 175.835 175.835 174.483 1.352 RESID 136 (V): CA 62.700 62.700 62.145 0.555 RESID 136 (V): H 8.487 8.487 8.332 0.155 RESID 137 (T): N 119.927 119.927 119.404 0.523 RESID 137 (T): HA 4.250 4.250 5.203 -0.953 RESID 137 (T): C 172.599 172.599 174.440 -1.841 RESID 137 (T): CA 62.759 62.759 60.232 2.527 RESID 137 (T): CB 68.346 68.346 69.697 -1.351 RESID 137 (T): H 8.644 8.644 8.264 0.380 RESID 138 (S): N 114.617 114.617 123.612 -8.995 RESID 138 (S): HA 5.876 5.876 5.186 0.690 RESID 138 (S): C 172.271 172.271 173.115 -0.844 RESID 138 (S): CA 56.547 56.547 57.365 -0.818 RESID 138 (S): CB 67.405 67.405 66.806 0.599 RESID 138 (S): H 9.298 9.298 8.406 0.892 RESID 139 (Y): N 127.677 127.677 124.383 3.294 RESID 139 (Y): HA 5.625 5.625 4.803 0.822 RESID 139 (Y): C 176.627 176.627 173.572 3.055 RESID 139 (Y): CA 56.492 56.492 56.661 -0.169 RESID 139 (Y): CB 40.290 40.290 43.182 -2.892 RESID 139 (Y): H 9.650 9.650 8.295 1.355 RESID 140 (S): N 116.201 116.201 118.592 -2.391 RESID 140 (S): HA 4.508 4.508 5.166 -0.658 RESID 140 (S): C 179.521 179.521 173.142 6.379 RESID 140 (S): CA 57.788 57.788 56.881 0.907 RESID 140 (S): CB 65.851 65.851 63.953 1.898 RESID 140 (S): H 8.291 8.291 7.557 0.734 RESID 141 (Y): N 128.182 128.182 128.613 -0.431 RESID 141 (Y): HA 3.912 3.912 4.713 -0.801 RESID 141 (Y): C 176.426 176.426 175.344 1.082 RESID 141 (Y): CA 55.361 55.361 60.067 -4.706 RESID 141 (Y): CB 42.188 42.188 39.997 2.191 RESID 141 (Y): H 9.767 9.767 9.116 0.651 RESID 142 (S): N 119.214 119.214 112.086 7.128 RESID 142 (S): HA 3.768 3.768 4.153 -0.385 RESID 142 (S): C 177.070 177.070 173.190 3.880 RESID 142 (S): CA 63.344 63.344 59.590 3.754 RESID 142 (S): CB 64.262 64.262 63.237 1.024 RESID 142 (S): H 8.321 8.321 7.511 0.810 RESID 143 (L): N 120.299 120.299 121.572 -1.273 RESID 143 (L): HA 4.669 4.669 4.904 -0.235 RESID 143 (L): C 178.159 178.159 175.540 2.619 RESID 143 (L): CA 55.502 55.502 52.707 2.795 RESID 143 (L): CB 42.191 42.191 44.552 -2.361 RESID 143 (L): H 8.511 8.511 9.162 -0.651 RESID 144 (F): N 112.517 112.517 116.839 -4.322 RESID 144 (F): HA 4.125 4.125 4.760 -0.635 RESID 144 (F): C 176.452 176.452 175.189 1.263 RESID 144 (F): CA 57.910 57.910 56.189 1.721 RESID 144 (F): CB 45.427 45.427 41.187 4.240 RESID 144 (F): H 8.313 8.313 8.473 -0.160 RESID 145 (I): N 105.765 105.765 116.088 -10.323 RESID 145 (I): HA 3.546 3.546 4.986 -1.440 RESID 145 (I): C 183.316 183.316 173.568 9.748 RESID 145 (I): CA 63.144 63.144 58.214 4.930 RESID 145 (I): CB 37.249 37.249 42.122 -4.873 RESID 145 (I): H 7.602 7.602 8.441 -0.839 RESID 146 (V): N 119.305 119.305 117.872 1.433 RESID 146 (V): HA 5.904 5.904 5.542 0.362 RESID 146 (V): C 176.556 176.556 175.184 1.372 RESID 146 (V): CA 57.787 57.787 59.810 -2.023 RESID 146 (V): CB 34.782 34.782 35.798 -1.016 RESID 146 (V): H 9.580 9.580 8.279 1.301 RESID 147 (S): N 120.007 120.007 115.046 4.961 RESID 147 (S): HA 5.158 5.158 5.021 0.137 RESID 147 (S): C 177.083 177.083 172.534 4.549 RESID 147 (S): CA 58.183 58.183 55.659 2.524 RESID 147 (S): CB 66.286 66.286 65.014 1.272 RESID 147 (S): H 7.968 7.968 8.214 -0.246 RESID 148 (Q): N 116.765 116.765 121.503 -4.738 RESID 148 (Q): HA 5.398 5.398 4.671 0.727 RESID 148 (Q): C 174.159 174.159 174.095 0.064 RESID 148 (Q): CA 55.549 55.549 54.166 1.383 RESID 148 (Q): CB 30.976 30.976 32.695 -1.719 RESID 148 (Q): H 8.535 8.535 8.272 0.263 RESID 149 (G): N 115.599 115.599 114.201 1.398 RESID 149 (G): C 174.134 174.134 174.049 0.085 RESID 149 (G): CA 45.768 45.768 44.013 1.755 RESID 149 (G): H 8.608 8.608 9.011 -0.403 RESID 150 (E): N 124.732 124.732 125.940 -1.208 RESID 150 (E): HA 4.721 4.721 4.173 0.548 RESID 150 (E): C 179.384 179.384 177.022 2.362 RESID 150 (E): CA 59.995 59.995 57.513 2.482 RESID 150 (E): CB 29.760 29.760 29.974 -0.214 RESID 150 (E): H 9.024 9.024 8.063 0.961 RESID 151 (E): N 115.633 115.633 120.481 -4.848 RESID 151 (E): HA 4.043 4.043 4.034 0.009 RESID 151 (E): C 177.697 177.697 177.455 0.242 RESID 151 (E): CA 58.404 58.404 59.083 -0.679 RESID 151 (E): CB 29.827 29.827 29.427 0.400 RESID 151 (E): H 8.902 8.902 7.726 1.176 RESID 152 (T): N 106.824 106.824 110.682 -3.858 RESID 152 (T): HA 4.184 4.184 4.378 -0.194 RESID 152 (T): C 176.317 176.317 174.391 1.926 RESID 152 (T): CA 62.133 62.133 62.327 -0.194 RESID 152 (T): CB 68.241 68.241 68.829 -0.588 RESID 152 (T): H 7.669 7.669 7.928 -0.259 RESID 153 (G): N 110.862 110.862 109.645 1.217 RESID 153 (G): C 174.396 174.396 173.421 0.975 RESID 153 (G): CA 47.597 47.597 44.936 2.661 RESID 153 (G): H 7.539 7.539 7.850 -0.311 RESID 154 (A): N 130.486 130.486 122.865 7.621 RESID 154 (A): HA 4.467 4.467 4.551 -0.084 RESID 154 (A): C 176.228 176.228 175.836 0.392 RESID 154 (A): CA 52.091 52.091 50.961 1.130 RESID 154 (A): CB 18.354 18.354 20.962 -2.607 RESID 154 (A): H 8.915 8.915 7.880 1.035 RESID 155 (M): N 116.154 116.154 111.901 4.253 RESID 155 (M): HA 5.019 5.019 5.292 -0.273 RESID 155 (M): C 174.578 174.578 174.353 0.225 RESID 155 (M): CA 53.488 53.488 55.187 -1.699 RESID 155 (M): CB 35.188 35.188 36.989 -1.801 RESID 155 (M): H 7.793 7.793 8.348 -0.555 RESID 156 (M): N 119.574 119.574 118.845 0.729 RESID 156 (M): HA 4.528 4.528 4.788 -0.260 RESID 156 (M): C 173.509 173.509 173.551 -0.042 RESID 156 (M): CA 54.727 54.727 54.790 -0.063 RESID 156 (M): CB 36.039 36.039 36.456 -0.417 RESID 156 (M): H 8.991 8.991 8.140 0.851 RESID 157 (A): N 127.350 127.350 129.320 -1.970 RESID 157 (A): HA 5.711 5.711 4.641 1.070 RESID 157 (A): C 175.971 175.971 175.228 0.743 RESID 157 (A): CA 49.602 49.602 51.069 -1.466 RESID 157 (A): CB 22.267 22.267 19.399 2.868 RESID 157 (A): H 8.609 8.609 8.453 0.156 RESID 158 (A): N 121.831 121.831 126.285 -4.454 RESID 158 (A): HA 5.568 5.568 4.661 0.907 RESID 158 (A): C 174.008 174.008 176.239 -2.231 RESID 158 (A): CA 50.330 50.330 50.249 0.081 RESID 158 (A): CB 25.748 25.748 21.978 3.770 RESID 158 (A): H 9.146 9.146 8.889 0.257 RESID 159 (G): N 116.463 116.463 107.504 8.959 RESID 159 (G): CA 43.460 43.460 43.718 -0.258 RESID 159 (G): H 7.337 7.337 8.132 -0.795 RESID 160 (P): HA 4.418 4.418 5.049 -0.631 RESID 160 (P): C 173.574 173.574 174.817 -1.243 RESID 160 (P): CA 63.134 63.134 61.615 1.519 RESID 160 (P): CB 35.776 35.776 33.985 1.791 RESID 161 (L): N 113.660 113.660 114.792 -1.132 RESID 161 (L): HA 4.724 4.724 5.016 -0.292 RESID 161 (L): CA 52.278 52.278 52.810 -0.532 RESID 161 (L): CB 40.273 40.273 44.761 -4.488 RESID 161 (L): H 6.743 6.743 8.500 -1.757 RESID 162 (I): N 119.348 119.348 121.417 -2.069 RESID 162 (I): HA 4.512 4.512 4.297 0.215 RESID 162 (I): C 176.631 176.631 174.400 2.231 RESID 162 (I): CA 61.178 61.178 60.635 0.543 RESID 162 (I): CB 42.176 42.176 40.627 1.549 RESID 162 (I): H 7.631 7.631 8.719 -1.088 RESID 163 (I): N 131.372 131.372 126.263 5.109 RESID 163 (I): HA 4.968 4.968 4.670 0.297 RESID 163 (I): C 175.136 175.136 175.039 0.097 RESID 163 (I): CA 60.075 60.075 59.628 0.447 RESID 163 (I): CB 39.666 39.666 39.487 0.179 RESID 163 (I): H 9.319 9.319 8.512 0.807 RESID 164 (T): N 124.446 124.446 124.166 0.280 RESID 164 (T): HA 5.149 5.149 4.278 0.871 RESID 164 (T): CA 61.885 61.885 62.272 -0.387 RESID 164 (T): CB 70.159 70.159 69.261 0.898 RESID 164 (T): H 9.732 9.732 8.195 1.537 RESID 165 (V): N 121.295 121.295 129.166 -7.871 RESID 165 (V): HA 4.830 4.830 4.503 0.327 RESID 165 (V): C 174.200 174.200 175.137 -0.937 RESID 165 (V): CA 61.008 61.008 60.188 0.820 RESID 165 (V): CB 33.635 33.635 30.976 2.659 RESID 165 (V): H 8.629 8.629 7.912 0.717 RESID 166 (T): N 121.980 121.980 123.791 -1.811 RESID 166 (T): HA 5.381 5.381 4.733 0.648 RESID 166 (T): CA 57.194 57.194 59.654 -2.460 RESID 166 (T): CB 66.403 66.403 69.488 -3.085 RESID 166 (T): H 9.533 9.533 8.166 1.367 RESID 167 (P): HA 4.276 4.276 4.628 -0.352 RESID 167 (P): C 176.397 176.397 176.087 0.310 RESID 167 (P): CA 57.079 57.079 62.137 -5.058 RESID 167 (P): CB 33.883 33.883 33.417 0.466 RESID 168 (N): N 118.434 118.434 115.336 3.098 RESID 168 (N): HA 4.524 4.524 4.660 -0.136 RESID 168 (N): C 175.354 175.354 175.041 0.313 RESID 168 (N): CA 55.236 55.236 52.755 2.481 RESID 168 (N): CB 38.576 38.576 38.874 -0.298 RESID 168 (N): H 7.939 7.939 8.468 -0.529 RESID 169 (T): N 111.639 111.639 113.023 -1.384 RESID 169 (T): HA 4.347 4.347 4.242 0.105 RESID 169 (T): C 173.008 173.008 174.961 -1.953 RESID 169 (T): CA 60.692 60.692 62.895 -2.203 RESID 169 (T): CB 70.435 70.435 69.550 0.885 RESID 169 (T): H 7.781 7.781 7.650 0.131 RESID 170 (A): N 124.543 124.543 128.673 -4.130 RESID 170 (A): HA 4.294 4.294 4.152 0.142 RESID 170 (A): C 178.037 178.037 177.191 0.846 RESID 170 (A): CA 52.970 52.970 53.933 -0.963 RESID 170 (A): CB 19.011 19.011 19.798 -0.787 RESID 170 (A): H 8.194 8.194 8.661 -0.467 RESID 171 (I): N 120.451 120.451 114.723 5.728 RESID 171 (I): HA 4.712 4.712 4.265 0.447 RESID 171 (I): C 174.085 174.085 174.684 -0.599 RESID 171 (I): CA 63.949 63.949 60.205 3.744 RESID 171 (I): CB 45.525 45.525 41.726 3.799 RESID 171 (I): H 8.266 8.266 7.158 1.108 RESID 172 (S): N 117.420 117.420 118.002 -0.582 RESID 172 (S): HA 5.480 5.480 4.466 1.014 RESID 172 (S): C 176.221 176.221 173.056 3.165 RESID 172 (S): CA 58.100 58.100 57.675 0.424 RESID 172 (S): CB 65.095 65.095 62.927 2.168 RESID 172 (S): H 8.027 8.027 8.530 -0.503 RESID 173 (D): N 121.622 121.622 122.649 -1.027 RESID 173 (D): HA 4.787 4.787 4.820 -0.033 RESID 173 (D): C 178.117 178.117 177.324 0.793 RESID 173 (D): CA 52.061 52.061 53.529 -1.468 RESID 173 (D): CB 41.583 41.583 41.624 -0.041 RESID 173 (D): H 8.842 8.842 7.758 1.084 RESID 174 (I): N 116.648 116.648 115.873 0.775 RESID 174 (I): HA 4.340 4.340 4.097 0.243 RESID 174 (I): C 177.125 177.125 176.011 1.114 RESID 174 (I): CA 63.363 63.363 63.432 -0.069 RESID 174 (I): CB 39.312 39.312 38.331 0.981 RESID 174 (I): H 8.319 8.319 7.811 0.508 RESID 175 (F): N 119.189 119.189 120.154 -0.965 RESID 175 (F): C 179.928 179.928 173.666 6.262 RESID 175 (F): CA 55.478 55.478 57.256 -1.778 RESID 175 (F): CB 42.168 42.168 40.846 1.322 RESID 175 (F): H 8.502 8.502 7.524 0.978 RESID 176 (N): N 121.281 121.281 121.338 -0.057 RESID 176 (N): C 178.224 178.224 175.109 3.115 RESID 176 (N): CA 55.110 55.110 52.084 3.026 RESID 176 (N): H 7.144 7.144 7.488 -0.344 RESID 177 (T): N 121.163 121.163 117.930 3.233 RESID 177 (T): HA 5.213 5.213 4.097 1.116 RESID 177 (T): CA 66.827 66.827 62.219 4.608 RESID 177 (T): CB 73.361 73.361 69.118 4.243 RESID 177 (T): H 8.365 8.365 8.577 -0.212 RESID 178 (K): N 123.684 123.684 114.730 8.954 RESID 178 (K): HA 5.585 5.585 3.412 2.173 RESID 178 (K): C 177.062 177.062 174.850 2.212 RESID 178 (K): CA 62.518 62.518 56.788 5.730 RESID 178 (K): CB 32.334 32.334 31.016 1.318 RESID 178 (K): H 8.835 8.835 7.408 1.427 RESID 179 (D): N 123.297 123.297 119.512 3.785 RESID 179 (D): HA 4.717 4.717 4.582 0.135 RESID 179 (D): C 177.961 177.961 176.461 1.500 RESID 179 (D): CA 55.496 55.496 53.904 1.592 RESID 179 (D): CB 42.182 42.182 41.261 0.921 RESID 179 (D): H 8.516 8.516 8.186 0.330 RESID 180 (W): N 106.653 106.653 118.465 -11.812 RESID 180 (W): HA 4.410 4.410 4.626 -0.216 RESID 180 (W): CA 58.139 58.139 55.199 2.941 RESID 180 (W): CB 42.171 42.171 28.364 13.807 RESID 180 (W): H 8.328 8.328 7.325 1.003 RESID 181 (R): N 110.386 110.386 120.615 -10.229 RESID 181 (R): HA 4.540 4.540 4.651 -0.111 RESID 181 (R): CA 62.958 62.958 55.702 7.256 RESID 181 (R): H 8.524 8.524 7.382 1.142 RESID 182 (L): N 118.093 118.093 121.886 -3.793 RESID 182 (L): C 173.981 173.981 175.454 -1.473 RESID 182 (L): CA 59.285 59.285 53.989 5.296 RESID 182 (L): CB 45.424 45.424 46.229 -0.805 RESID 182 (L): H 7.671 7.671 8.495 -0.824 RESID 183 (T): N 106.754 106.754 114.693 -7.939 RESID 183 (T): HA 4.241 4.241 4.674 -0.433 RESID 183 (T): C 172.066 172.066 172.186 -0.120 RESID 183 (T): CA 58.065 58.065 62.598 -4.533 RESID 183 (T): CB 70.063 70.063 71.547 -1.484 RESID 183 (T): H 8.113 8.113 8.131 -0.018 RESID 184 (L): N 123.057 123.057 125.441 -2.384 RESID 184 (L): HA 5.413 5.413 4.721 0.692 RESID 184 (L): C 174.350 174.350 173.914 0.436 RESID 184 (L): CA 53.992 53.992 53.871 0.121 RESID 184 (L): CB 39.265 39.265 45.734 -6.469 RESID 184 (L): H 9.398 9.398 9.058 0.340 RESID 185 (Q): N 117.632 117.632 123.261 -5.629 RESID 185 (Q): HA 4.717 4.717 5.164 -0.447 RESID 185 (Q): CA 55.483 55.483 54.681 0.802 RESID 185 (Q): CB 30.669 30.669 33.765 -3.096 RESID 185 (Q): H 8.167 8.167 8.382 -0.215 RESID 186 (K): HA 5.090 5.090 4.633 0.457 RESID 186 (K): C 175.550 175.550 174.101 1.449 RESID 186 (K): CA 63.594 63.594 55.863 7.731 RESID 186 (K): CB 34.457 34.457 35.060 -0.603 RESID 186 (K): H 8.417 8.417 8.242 0.175 RESID 187 (E): N 118.780 118.780 119.611 -0.831 RESID 187 (E): HA 4.460 4.460 4.615 -0.155 RESID 187 (E): CA 58.148 58.148 55.652 2.496 RESID 187 (E): CB 34.281 34.281 32.714 1.567 RESID 187 (E): H 7.519 7.519 8.312 -0.793 RESID 188 (E): N 111.844 111.844 128.027 -16.183 RESID 188 (E): H 7.408 7.408 8.697 -1.289 RESID 189 (I): N 118.535 118.535 124.434 -5.899 RESID 189 (I): HA 4.534 4.534 5.014 -0.480 RESID 189 (I): C 176.173 176.173 174.803 1.370 RESID 189 (I): CA 57.599 57.599 59.171 -1.572 RESID 189 (I): CB 45.492 45.492 37.255 8.237 RESID 189 (I): H 7.324 7.324 7.941 -0.617 RESID 190 (T): N 104.686 104.686 123.569 -18.883 RESID 190 (T): HA 4.034 4.034 4.788 -0.754 RESID 190 (T): C 173.997 173.997 173.011 0.986 RESID 190 (T): CA 62.277 62.277 61.376 0.901 RESID 190 (T): CB 72.017 72.017 71.378 0.639 RESID 190 (T): H 6.776 6.776 9.138 -2.362 RESID 191 (I): N 128.396 128.396 128.128 0.268 RESID 191 (I): HA 5.032 5.032 4.200 0.832 RESID 191 (I): C 174.411 174.411 174.847 -0.436 RESID 191 (I): CA 59.216 59.216 59.263 -0.047 RESID 191 (I): CB 40.566 40.566 37.612 2.954 RESID 191 (I): H 9.473 9.473 9.119 0.354 RESID 192 (G): N 115.274 115.274 114.846 0.428 RESID 192 (G): C 172.887 172.887 172.613 0.274 RESID 192 (G): CA 44.080 44.080 44.922 -0.842 RESID 192 (G): H 9.523 9.523 8.338 1.185 RESID 193 (V): N 122.189 122.189 117.594 4.595 RESID 193 (V): HA 5.010 5.010 4.620 0.390 RESID 193 (V): C 174.625 174.625 173.864 0.761 RESID 193 (V): CA 61.249 61.249 60.890 0.359 RESID 193 (V): CB 34.874 34.874 31.775 3.099 RESID 193 (V): H 8.716 8.716 7.650 1.066 RESID 194 (K): N 124.417 124.417 123.122 1.295 RESID 194 (K): HA 5.139 5.139 4.524 0.615 RESID 194 (K): C 174.921 174.921 174.511 0.410 RESID 194 (K): CA 53.674 53.674 55.352 -1.678 RESID 194 (K): CB 37.630 37.630 33.200 4.430 RESID 194 (K): H 8.227 8.227 7.747 0.480 RESID 195 (G): N 106.816 106.816 107.757 -0.941 RESID 195 (G): C 172.517 172.517 173.402 -0.885 RESID 195 (G): CA 46.547 46.547 44.168 2.379 RESID 195 (G): H 8.113 8.113 8.431 -0.318 RESID 196 (F): N 113.526 113.526 120.749 -7.223 RESID 196 (F): HA 4.777 4.777 4.275 0.502 RESID 196 (F): C 175.137 175.137 174.943 0.194 RESID 196 (F): CA 57.137 57.137 58.993 -1.857 RESID 196 (F): CB 41.190 41.190 39.002 2.188 RESID 196 (F): H 7.657 7.657 8.126 -0.469 RESID 197 (Q): N 122.439 122.439 125.166 -2.727 RESID 197 (Q): HA 4.164 4.164 4.337 -0.173 RESID 197 (Q): C 178.144 178.144 174.859 3.285 RESID 197 (Q): CA 58.311 58.311 56.221 2.090 RESID 197 (Q): CB 29.233 29.233 28.883 0.350 RESID 197 (Q): H 8.346 8.346 8.335 0.011 RESID 198 (V): N 118.821 118.821 118.241 0.580 RESID 198 (V): HA 3.867 3.867 4.180 -0.313 RESID 198 (V): C 175.200 175.200 174.214 0.986 RESID 198 (V): CA 57.801 57.801 59.312 -1.511 RESID 198 (V): H 8.009 8.009 7.123 0.886 RESID 199 (V): N 109.916 109.916 123.266 -13.350 RESID 199 (V): HA 5.777 5.777 3.799 1.978 RESID 199 (V): C 175.785 175.785 174.582 1.203 RESID 199 (V): CA 58.674 58.674 63.334 -4.660 RESID 199 (V): CB 36.651 36.651 30.765 5.886 RESID 199 (V): H 8.739 8.739 8.552 0.187 RESID 200 (T): N 116.695 116.695 121.919 -5.224 RESID 200 (T): HA 5.221 5.221 4.551 0.670 RESID 200 (T): CA 58.077 58.077 60.209 -2.132 RESID 200 (T): CB 72.487 72.487 70.363 2.124 RESID 200 (T): H 8.426 8.426 7.463 0.963 RESID 201 (P): HA 4.159 4.159 4.730 -0.571 RESID 201 (P): C 177.755 177.755 177.457 0.298 RESID 201 (P): CA 63.880 63.880 63.177 0.703 RESID 201 (P): CB 32.499 32.499 30.837 1.662 RESID 202 (L): N 123.134 123.134 121.830 1.304 RESID 202 (L): HA 4.720 4.720 4.276 0.444 RESID 202 (L): C 177.622 177.622 176.656 0.966 RESID 202 (L): CA 55.446 55.446 54.322 1.124 RESID 202 (L): CB 41.032 41.032 39.320 1.712 RESID 202 (L): H 8.149 8.149 8.173 -0.024 N HA C CA CB H RESID 3 (I): 0.502 0.174 -0.187 -2.575 -0.238 0.066 RESID 4 (E): 6.209 0.263 -0.868 -1.526 3.284 0.349 RESID 5 (I): 1.458 -0.182 3.602 0.331 -0.167 0.304 RESID 6 (Y): -10.484 -0.852 ----- 3.637 ----- -1.041 RESID 7 (P): ----- -0.031 -1.456 -7.467 4.574 ----- RESID 8 (D): -2.910 0.148 1.725 -1.550 -2.020 -0.393 RESID 9 (D): 4.298 -0.256 2.228 1.599 -1.823 0.207 RESID 10 (G): 0.849 ----- 0.793 0.076 ----- 0.559 RESID 11 (N): 1.540 -0.443 0.952 0.104 -2.693 0.600 RESID 12 (T): 4.747 1.043 -3.443 -4.583 2.665 0.617 RESID 13 (L): -11.225 0.331 ----- 3.145 ----- -0.818 RESID 14 (P): ----- -0.342 -1.876 -4.125 3.822 ----- RESID 15 (Y): -3.595 0.564 -1.958 -1.099 0.994 0.398 RESID 16 (Q): 7.284 1.367 0.105 3.866 -1.010 -0.526 RESID 17 (V): 0.892 -0.667 -0.474 1.208 -0.314 0.017 RESID 18 (F): -0.271 0.097 2.686 -2.003 1.386 0.086 RESID 19 (L): 1.875 -0.337 1.543 3.127 1.547 0.019 RESID 20 (N): 9.802 -0.138 -1.172 0.784 -0.938 0.017 RESID 21 (L): 5.348 0.346 0.988 0.784 -2.623 1.187 RESID 22 (E): 7.130 0.022 1.291 1.910 0.931 -0.336 RESID 23 (N): -4.790 0.007 0.536 -0.801 -2.160 0.198 RESID 24 (E): 0.435 -0.431 1.663 1.327 -1.749 -0.270 RESID 25 (H): 4.545 -0.471 1.787 2.942 -1.972 0.841 RESID 26 (Y): -6.662 0.528 -2.844 -2.226 -0.452 -0.891 RESID 27 (Y): 2.749 -0.368 1.048 1.981 0.493 -0.648 RESID 28 (A): 3.500 -0.390 2.678 3.659 -2.812 0.634 RESID 29 (Q): 0.930 -0.246 0.422 1.480 -0.716 0.120 RESID 30 (A): 1.743 0.155 1.372 1.885 2.490 0.665 RESID 31 (I): -1.205 -0.188 1.199 -1.404 -2.288 1.025 RESID 32 (Q): 2.078 -0.116 1.590 0.986 -0.646 0.140 RESID 33 (L): 9.699 -0.664 0.250 4.961 1.783 0.289 RESID 34 (A): -6.929 -0.905 1.113 -1.327 -0.888 0.259 RESID 35 (Q): 0.198 -0.333 0.400 -0.038 0.083 -0.185 RESID 36 (L): 2.309 -0.339 -0.671 0.649 -0.048 -0.031 RESID 37 (F): -8.301 0.463 -0.534 -2.584 -1.353 -2.296 RESID 38 (A): -0.020 -0.581 -0.036 1.928 1.712 -1.082 RESID 39 (H): -7.146 0.178 -0.342 -3.296 -4.175 1.212 RESID 40 (E): 5.772 0.298 -1.238 -2.107 -4.216 0.052 RESID 41 (V): -3.122 0.740 -0.343 -1.229 2.600 0.247 RESID 42 (D): -1.371 -0.344 -0.078 2.252 -1.941 0.888 RESID 43 (D): 1.632 0.051 0.839 -3.377 0.604 -0.267 RESID 44 (N): 0.352 0.327 -0.159 -2.056 0.006 -0.371 RESID 45 (G): 2.484 ----- 0.586 0.859 ----- 0.108 RESID 46 (Q): 2.360 -0.111 0.979 0.899 -0.339 0.508 RESID 47 (L): -7.503 0.917 -1.437 0.709 0.293 0.162 RESID 48 (D): 0.468 0.081 -0.275 -0.692 0.294 0.875 RESID 49 (L): -1.376 -0.217 0.870 1.236 1.480 0.086 RESID 50 (A): -1.012 -0.069 2.903 0.979 -1.463 0.027 RESID 51 (K): 2.229 -0.531 1.491 2.360 -0.134 0.018 RESID 52 (A): -0.235 0.064 -0.438 1.871 -0.896 0.278 RESID 53 (L): 1.905 0.228 1.446 0.790 -0.289 0.925 RESID 54 (K): 0.814 -0.136 0.495 0.958 -0.232 -0.485 RESID 55 (K): -0.389 0.029 0.359 -0.953 -0.540 0.291 RESID 56 (A): -0.556 -0.223 0.317 0.622 -0.152 0.268 RESID 57 (Q): -0.657 -0.226 0.146 1.040 0.065 0.565 RESID 58 (A): -1.722 -0.166 0.038 0.604 -0.608 -0.057 RESID 59 (Q): -0.053 0.366 ----- -2.914 -0.269 0.160 RESID 60 (P): ----- 0.247 0.270 -0.971 -0.047 ----- RESID 61 (D): -1.494 0.010 -0.479 -1.633 -2.015 0.087 RESID 62 (L): -0.225 0.672 0.826 -0.436 0.134 -0.186 RESID 63 (A): 5.366 -0.208 0.912 0.819 -0.073 0.777 RESID 64 (I): 7.077 0.497 1.436 -1.230 0.975 0.559 RESID 65 (I): -2.307 0.245 -0.768 -1.032 1.355 0.584 RESID 66 (A): -1.763 -0.001 -0.398 1.000 1.237 -0.246 RESID 67 (T): 7.776 -0.391 3.676 -0.312 -5.503 -0.248 RESID 68 (N): 4.933 -0.924 2.752 3.340 2.841 -0.470 RESID 69 (N): -0.989 -0.204 -1.448 1.379 -3.253 -0.747 RESID 70 (M): 4.644 -0.115 1.316 0.315 -0.129 0.280 RESID 71 (T): 3.731 0.553 -0.339 1.259 1.936 0.345 RESID 72 (L): 0.341 -0.014 -0.133 0.739 0.116 0.824 RESID 73 (K): 0.794 0.764 -1.491 0.959 6.304 0.079 RESID 74 (K): 3.327 -0.355 -1.022 0.768 0.656 -0.645 RESID 75 (S): 1.021 0.042 1.125 -1.128 -2.114 -0.360 RESID 76 (F): -6.279 0.511 3.334 -1.087 1.962 -1.271 RESID 77 (S): -2.154 0.242 0.744 2.119 0.195 0.435 RESID 78 (T): -4.014 0.104 -1.040 -2.192 3.134 -0.630 RESID 79 (L): -0.536 0.588 0.074 0.878 0.646 -0.077 RESID 80 (S): -4.614 -0.001 -1.769 -4.437 -0.698 -0.559 RESID 81 (A): -1.582 0.251 -3.423 -0.400 3.083 1.222 RESID 82 (L): 4.707 0.863 -6.694 -6.100 2.092 1.475 RESID 83 (T): 10.035 0.081 0.924 -9.896 ----- 0.212 RESID 84 (T): -1.855 -0.165 -0.667 -0.158 0.358 -0.172 RESID 85 (T): 1.482 -0.265 -0.188 1.916 -0.135 -0.111 RESID 86 (L): -3.218 0.073 0.331 0.940 ----- -0.487 RESID 87 (S): 0.152 0.268 0.700 -2.686 0.964 0.193 RESID 88 (E): -8.559 0.282 -2.093 -1.098 -1.449 0.599 RESID 89 (Q): 5.993 0.464 -1.929 -1.909 1.366 -0.500 RESID 90 (L): -2.959 0.205 -0.397 -0.865 -0.552 0.217 RESID 91 (K): 3.200 0.376 -3.169 -1.296 2.607 0.703 RESID 92 (I): -1.726 0.258 -0.766 0.626 10.179 -0.415 RESID 93 (E): -10.364 0.489 1.342 -0.715 -4.268 -1.417 RESID 94 (G): 3.020 ----- -1.514 0.292 ----- 0.540 RESID 95 (V): -5.132 0.168 2.572 1.720 3.211 0.043 RESID 96 (L): 0.517 0.091 0.026 -0.731 -0.370 0.914 RESID 97 (G): 5.315 ----- -0.621 0.899 ----- 0.168 RESID 98 (I): -4.791 -0.176 -1.624 -3.789 -2.063 0.542 RESID 99 (S): -0.868 -0.018 -0.692 0.282 0.505 0.154 RESID 100 (Q): -2.944 0.560 0.386 -1.582 2.628 -0.261 RESID 101 (D): -6.769 -0.612 3.130 2.183 -1.605 0.166 RESID 102 (T): 9.557 0.346 2.170 -2.965 -4.139 -0.292 RESID 103 (Y): 3.386 -0.065 -1.076 -2.133 0.237 0.649 RESID 104 (I): 5.049 0.108 -3.499 -2.057 3.816 0.724 RESID 105 (Q): 2.678 ----- 3.979 -1.095 0.467 -1.093 RESID 106 (N): 1.593 -0.397 1.873 2.908 3.088 -0.542 RESID 107 (I): -4.350 -0.363 -0.464 0.735 -4.347 0.587 RESID 108 (L): 2.313 0.409 -2.717 -0.495 0.775 0.272 RESID 109 (S): 15.204 0.465 1.787 -3.438 1.468 0.244 RESID 110 (H): 0.987 -0.276 -2.800 ----- ----- 0.630 RESID 111 (A): 0.619 -0.109 -3.209 1.249 0.271 0.624 RESID 112 (F): 5.673 ----- 2.234 1.280 2.647 0.929 RESID 113 (C): 1.917 -0.060 4.622 -5.033 3.187 0.558 RESID 114 (D): -3.759 0.135 2.300 -1.522 ----- -0.778 RESID 115 (L): -1.916 -0.165 ----- 2.659 -2.901 -0.193 RESID 116 (E): ----- -0.099 1.196 1.669 -4.894 ----- RESID 117 (T): 3.858 -0.341 ----- 3.894 0.450 0.304 RESID 119 (K): ----- ----- -0.103 -1.529 ----- ----- RESID 120 (D): -4.552 0.493 -1.719 -2.737 ----- 0.337 RESID 121 (K): 8.534 1.474 ----- 6.113 ----- 0.916 RESID 122 (P): ----- ----- -1.649 4.252 -3.717 ----- RESID 123 (W): 1.935 0.580 ----- -2.535 3.972 0.398 RESID 124 (F): ----- ----- -0.527 2.663 0.624 ----- RESID 125 (H): -1.646 -0.232 1.974 -0.754 0.624 0.430 RESID 126 (I): -1.243 0.456 0.603 0.331 1.333 1.483 RESID 127 (N): 3.604 -0.206 -1.066 0.427 -2.986 0.436 RESID 128 (A): 0.205 0.315 0.937 -0.784 1.029 -0.178 RESID 129 (Q): 3.865 -0.036 ----- 0.598 -1.559 0.376 RESID 130 (P): ----- ----- 0.909 -0.069 -0.137 ----- RESID 131 (D): -4.512 -0.180 0.202 -0.856 -1.657 0.059 RESID 132 (A): 0.664 0.085 1.395 0.305 1.347 0.116 RESID 133 (G): 2.269 ----- 1.862 0.256 ----- 0.085 RESID 134 (H): -0.746 -0.175 1.250 0.100 -1.805 0.041 RESID 135 (S): -2.356 0.045 0.932 2.134 -3.032 0.443 RESID 136 (V): 2.830 0.161 1.352 0.555 ----- 0.155 RESID 137 (T): 0.523 -0.953 -1.841 2.527 -1.351 0.380 RESID 138 (S): -8.995 0.690 -0.844 -0.818 0.599 0.892 RESID 139 (Y): 3.294 0.822 3.055 -0.169 -2.892 1.355 RESID 140 (S): -2.391 -0.658 6.379 0.907 1.898 0.734 RESID 141 (Y): -0.431 -0.801 1.082 -4.706 2.191 0.651 RESID 142 (S): 7.128 -0.385 3.880 3.754 1.024 0.810 RESID 143 (L): -1.273 -0.235 2.619 2.795 -2.361 -0.651 RESID 144 (F): -4.322 -0.635 1.263 1.721 4.240 -0.160 RESID 145 (I): -10.323 -1.440 9.748 4.930 -4.873 -0.839 RESID 146 (V): 1.433 0.362 1.372 -2.023 -1.016 1.301 RESID 147 (S): 4.961 0.137 4.549 2.524 1.272 -0.246 RESID 148 (Q): -4.738 0.727 0.064 1.383 -1.719 0.263 RESID 149 (G): 1.398 ----- 0.085 1.755 ----- -0.403 RESID 150 (E): -1.208 0.548 2.362 2.482 -0.214 0.961 RESID 151 (E): -4.848 0.009 0.242 -0.679 0.400 1.176 RESID 152 (T): -3.858 -0.194 1.926 -0.194 -0.588 -0.259 RESID 153 (G): 1.217 ----- 0.975 2.661 ----- -0.311 RESID 154 (A): 7.621 -0.084 0.392 1.130 -2.607 1.035 RESID 155 (M): 4.253 -0.273 0.225 -1.699 -1.801 -0.555 RESID 156 (M): 0.729 -0.260 -0.042 -0.063 -0.417 0.851 RESID 157 (A): -1.970 1.070 0.743 -1.466 2.868 0.156 RESID 158 (A): -4.454 0.907 -2.231 0.081 3.770 0.257 RESID 159 (G): 8.959 ----- ----- -0.258 ----- -0.795 RESID 160 (P): ----- -0.631 -1.243 1.519 1.791 ----- RESID 161 (L): -1.132 -0.292 ----- -0.532 -4.488 -1.757 RESID 162 (I): -2.069 0.215 2.231 0.543 1.549 -1.088 RESID 163 (I): 5.109 0.297 0.097 0.447 0.179 0.807 RESID 164 (T): 0.280 0.871 ----- -0.387 0.898 1.537 RESID 165 (V): -7.871 0.327 -0.937 0.820 2.659 0.717 RESID 166 (T): -1.811 0.648 ----- -2.460 -3.085 1.367 RESID 167 (P): ----- -0.352 0.310 -5.058 0.466 ----- RESID 168 (N): 3.098 -0.136 0.313 2.481 -0.298 -0.529 RESID 169 (T): -1.384 0.105 -1.953 -2.203 0.885 0.131 RESID 170 (A): -4.130 0.142 0.846 -0.963 -0.787 -0.467 RESID 171 (I): 5.728 0.447 -0.599 3.744 3.799 1.108 RESID 172 (S): -0.582 1.014 3.165 0.424 2.168 -0.503 RESID 173 (D): -1.027 -0.033 0.793 -1.468 -0.041 1.084 RESID 174 (I): 0.775 0.243 1.114 -0.069 0.981 0.508 RESID 175 (F): -0.965 ----- 6.262 -1.778 1.322 0.978 RESID 176 (N): -0.057 ----- 3.115 3.026 ----- -0.344 RESID 177 (T): 3.233 1.116 ----- 4.608 4.243 -0.212 RESID 178 (K): 8.954 2.173 2.212 5.730 1.318 1.427 RESID 179 (D): 3.785 0.135 1.500 1.592 0.921 0.330 RESID 180 (W): -11.812 -0.216 ----- 2.941 13.807 1.003 RESID 181 (R): -10.229 -0.111 ----- 7.256 ----- 1.142 RESID 182 (L): -3.793 ----- -1.473 5.296 -0.805 -0.824 RESID 183 (T): -7.939 -0.433 -0.120 -4.533 -1.484 -0.018 RESID 184 (L): -2.384 0.692 0.436 0.121 -6.469 0.340 RESID 185 (Q): -5.629 -0.447 ----- 0.802 -3.096 -0.215 RESID 186 (K): ----- 0.457 1.449 7.731 -0.603 0.175 RESID 187 (E): -0.831 -0.155 ----- 2.496 1.567 -0.793 RESID 188 (E): -16.183 ----- ----- ----- ----- -1.289 RESID 189 (I): -5.899 -0.480 1.370 -1.572 8.237 -0.617 RESID 190 (T): -18.883 -0.754 0.986 0.901 0.639 -2.362 RESID 191 (I): 0.268 0.832 -0.436 -0.047 2.954 0.354 RESID 192 (G): 0.428 ----- 0.274 -0.842 ----- 1.185 RESID 193 (V): 4.595 0.390 0.761 0.359 3.099 1.066 RESID 194 (K): 1.295 0.615 0.410 -1.678 4.430 0.480 RESID 195 (G): -0.941 ----- -0.885 2.379 ----- -0.318 RESID 196 (F): -7.223 0.502 0.194 -1.857 2.188 -0.469 RESID 197 (Q): -2.727 -0.173 3.285 2.090 0.350 0.011 RESID 198 (V): 0.580 -0.313 0.986 -1.511 ----- 0.886 RESID 199 (V): -13.350 1.978 1.203 -4.660 5.886 0.187 RESID 200 (T): -5.224 0.670 ----- -2.132 2.124 0.963 RESID 201 (P): ----- -0.571 0.298 0.703 1.662 ----- RESID 202 (L): 1.304 0.444 0.966 1.124 1.712 -0.024 DATA CS_STAT_INFO N RMS: 4.990 ppm Count: 188 Average Difference: 0.204 +/- 4.999 ppm DATA CS_STAT_INFO HA RMS: 0.519 ppm Count: 200 Average Difference: -0.078 +/- 0.514 ppm DATA CS_STAT_INFO C RMS: 1.966 ppm Count: 181 Average Difference: -0.497 +/- 1.908 ppm DATA CS_STAT_INFO CA RMS: 2.469 ppm Count: 198 Average Difference: -0.159 +/- 2.470 ppm DATA CS_STAT_INFO CB RMS: 2.656 ppm Count: 176 Average Difference: -0.321 +/- 2.644 ppm DATA CS_STAT_INFO HN RMS: 0.697 ppm Count: 189 Average Difference: -0.152 +/- 0.682 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 2 (S): N 110.845 110.845 117.936 -7.091 RESID 2 (S): HA 4.699 4.699 4.112 0.587 RESID 2 (S): C 173.682 173.682 173.814 -0.132 RESID 2 (S): CA 58.139 58.139 59.314 -1.175 RESID 2 (S): CB 64.156 64.156 62.434 1.722 RESID 2 (S): H 8.128 8.128 8.582 -0.454 RESID 3 (I): N 121.740 121.740 122.780 -1.040 RESID 3 (I): HA 4.472 4.472 4.255 0.217 RESID 3 (I): C 175.412 175.412 175.756 -0.344 RESID 3 (I): CA 60.092 60.092 62.243 -2.151 RESID 3 (I): CB 38.674 38.674 38.697 -0.023 RESID 3 (I): H 7.989 7.989 7.876 0.113 RESID 4 (E): N 125.919 125.919 118.956 6.963 RESID 4 (E): HA 4.536 4.536 4.330 0.206 RESID 4 (E): C 174.727 174.727 175.562 -0.835 RESID 4 (E): CA 55.310 55.310 56.880 -1.570 RESID 4 (E): CB 32.012 32.012 28.570 3.442 RESID 4 (E): H 8.470 8.470 8.271 0.199 RESID 5 (I): N 123.008 123.008 120.642 2.366 RESID 5 (I): HA 4.380 4.380 4.504 -0.124 RESID 5 (I): C 178.551 178.551 175.165 3.386 RESID 5 (I): CA 59.914 59.914 59.781 0.133 RESID 5 (I): CB 39.507 39.507 39.748 -0.241 RESID 5 (I): H 8.222 8.222 7.425 0.797 RESID 6 (Y): N 109.451 109.451 118.937 -9.486 RESID 6 (Y): HA 4.147 4.147 4.962 -0.815 RESID 6 (Y): CA 63.733 63.733 59.944 3.789 RESID 6 (Y): H 7.513 7.513 8.463 -0.950 RESID 7 (P): HA 4.299 4.299 4.124 0.175 RESID 7 (P): C 174.342 174.342 177.205 -2.863 RESID 7 (P): CA 56.962 56.962 65.235 -8.273 RESID 7 (P): CB 34.507 34.507 31.628 2.879 RESID 8 (D): N 117.358 117.358 117.641 -0.283 RESID 8 (D): HA 4.704 4.704 4.480 0.224 RESID 8 (D): C 176.579 176.579 177.003 -0.424 RESID 8 (D): CA 53.354 53.354 55.945 -2.591 RESID 8 (D): CB 40.121 40.121 41.229 -1.108 RESID 8 (D): H 7.904 7.904 8.190 -0.286 RESID 9 (D): N 121.829 121.829 113.516 8.313 RESID 9 (D): HA 4.323 4.323 4.544 -0.221 RESID 9 (D): C 177.323 177.323 175.682 1.641 RESID 9 (D): CA 56.284 56.284 54.329 1.955 RESID 9 (D): CB 40.717 40.717 42.656 -1.939 RESID 9 (D): H 8.196 8.196 7.902 0.294 RESID 10 (G): N 107.549 107.549 106.677 0.872 RESID 10 (G): C 174.186 174.186 172.208 1.978 RESID 10 (G): CA 45.278 45.278 45.174 0.104 RESID 10 (G): H 8.569 8.569 7.988 0.581 RESID 11 (N): N 118.906 118.906 117.521 1.385 RESID 11 (N): HA 4.500 4.500 4.926 -0.426 RESID 11 (N): C 174.569 174.569 173.462 1.107 RESID 11 (N): CA 53.962 53.962 53.079 0.883 RESID 11 (N): CB 37.494 37.494 40.922 -3.428 RESID 11 (N): H 8.401 8.401 7.904 0.497 RESID 12 (T): N 123.337 123.337 116.796 6.541 RESID 12 (T): HA 5.372 5.372 4.333 1.039 RESID 12 (T): C 169.440 169.440 172.985 -3.545 RESID 12 (T): CA 57.228 57.228 61.946 -4.718 RESID 12 (T): CB 72.050 72.050 69.520 2.530 RESID 12 (T): H 8.924 8.924 8.411 0.513 RESID 13 (L): N 113.368 113.368 124.896 -11.528 RESID 13 (L): HA 4.728 4.728 4.356 0.372 RESID 13 (L): CA 58.007 58.007 54.949 3.058 RESID 13 (L): H 7.287 7.287 7.790 -0.503 RESID 14 (P): HA 4.007 4.007 4.400 -0.393 RESID 14 (P): C 174.250 174.250 176.207 -1.957 RESID 14 (P): CA 59.901 59.901 63.907 -4.006 RESID 14 (P): CB 35.910 35.910 32.033 3.877 RESID 15 (Y): N 113.244 113.244 117.060 -3.816 RESID 15 (Y): HA 5.086 5.086 4.785 0.301 RESID 15 (Y): C 173.670 173.670 175.263 -1.593 RESID 15 (Y): CA 57.443 57.443 58.292 -0.849 RESID 15 (Y): CB 39.710 39.710 39.162 0.548 RESID 15 (Y): H 7.966 7.966 7.660 0.306 RESID 16 (Q): N 126.124 126.124 115.751 10.373 RESID 16 (Q): HA 5.531 5.531 4.097 1.434 RESID 16 (Q): C 174.055 174.055 174.325 -0.270 RESID 16 (Q): CA 60.083 60.083 56.303 3.780 RESID 16 (Q): CB 27.234 27.234 27.603 -0.369 RESID 16 (Q): H 7.339 7.339 7.769 -0.430 RESID 17 (V): N 119.464 119.464 117.417 2.047 RESID 17 (V): HA 3.766 3.766 4.434 -0.668 RESID 17 (V): C 173.940 173.940 175.032 -1.092 RESID 17 (V): CA 62.021 62.021 60.298 1.723 RESID 17 (V): CB 32.639 32.639 33.584 -0.945 RESID 17 (V): H 7.821 7.821 7.630 0.191 RESID 18 (F): N 125.732 125.732 127.389 -1.657 RESID 18 (F): HA 4.767 4.767 4.555 0.212 RESID 18 (F): C 176.303 176.303 173.718 2.585 RESID 18 (F): CA 57.023 57.023 59.419 -2.396 RESID 18 (F): CB 42.114 42.114 39.786 2.328 RESID 18 (F): H 9.038 9.038 8.767 0.271 RESID 19 (L): N 119.111 119.111 118.692 0.419 RESID 19 (L): HA 4.463 4.463 4.745 -0.282 RESID 19 (L): C 177.889 177.889 176.434 1.455 RESID 19 (L): CA 58.199 58.199 55.212 2.987 RESID 19 (L): CB 42.003 42.003 40.716 1.287 RESID 19 (L): H 8.067 8.067 7.953 0.114 RESID 20 (N): N 128.285 128.285 118.859 9.426 RESID 20 (N): HA 4.522 4.522 4.660 -0.138 RESID 20 (N): C 173.317 173.317 174.723 -1.406 RESID 20 (N): CA 55.265 55.265 54.110 1.155 RESID 20 (N): CB 38.344 38.344 39.152 -0.808 RESID 20 (N): H 8.604 8.604 8.295 0.309 RESID 21 (L): N 120.695 120.695 114.741 5.954 RESID 21 (L): HA 4.998 4.998 4.530 0.468 RESID 21 (L): C 176.515 176.515 175.231 1.284 RESID 21 (L): CA 53.286 53.286 53.085 0.201 RESID 21 (L): CB 42.472 42.472 45.160 -2.688 RESID 21 (L): H 8.460 8.460 7.467 0.993 RESID 22 (E): N 125.375 125.375 119.699 5.676 RESID 22 (E): HA 4.184 4.184 4.093 0.091 RESID 22 (E): C 176.500 176.500 175.396 1.104 RESID 22 (E): CA 58.476 58.476 57.049 1.427 RESID 22 (E): CB 30.698 30.698 30.184 0.514 RESID 22 (E): H 8.137 8.137 8.451 -0.314 RESID 23 (N): N 117.223 117.223 121.392 -4.169 RESID 23 (N): HA 4.891 4.891 4.937 -0.046 RESID 23 (N): C 175.483 175.483 174.685 0.798 RESID 23 (N): CA 51.654 51.654 52.833 -1.179 RESID 23 (N): CB 39.569 39.569 41.804 -2.235 RESID 23 (N): H 8.826 8.826 8.381 0.445 RESID 24 (E): N 123.855 123.855 123.184 0.671 RESID 24 (E): HA 4.008 4.008 4.539 -0.531 RESID 24 (E): C 177.677 177.677 176.513 1.164 RESID 24 (E): CA 58.284 58.284 57.164 1.120 RESID 24 (E): CB 28.833 28.833 31.157 -2.324 RESID 24 (E): H 8.969 8.969 9.159 -0.190 RESID 25 (H): N 119.645 119.645 115.889 3.756 RESID 25 (H): HA 4.290 4.290 4.721 -0.431 RESID 25 (H): C 176.282 176.282 174.658 1.624 RESID 25 (H): CA 58.186 58.186 55.307 2.879 RESID 25 (H): CB 28.265 28.265 30.798 -2.533 RESID 25 (H): H 8.657 8.657 7.848 0.809 RESID 26 (Y): N 115.549 115.549 119.329 -3.780 RESID 26 (Y): HA 4.723 4.723 4.278 0.445 RESID 26 (Y): C 174.012 174.012 175.635 -1.623 RESID 26 (Y): CA 58.845 58.845 58.084 0.761 RESID 26 (Y): CB 37.452 37.452 36.515 0.937 RESID 26 (Y): H 7.534 7.534 8.284 -0.750 RESID 27 (Y): N 122.147 122.147 121.225 0.922 RESID 27 (Y): HA 3.722 3.722 3.838 -0.116 RESID 27 (Y): C 176.238 176.238 175.055 1.183 RESID 27 (Y): CA 62.593 62.593 60.011 2.582 RESID 27 (Y): CB 38.998 38.998 38.395 0.603 RESID 27 (Y): H 7.640 7.640 7.668 -0.028 RESID 28 (A): N 119.007 119.007 115.218 3.789 RESID 28 (A): HA 3.900 3.900 4.362 -0.462 RESID 28 (A): C 180.657 180.657 177.765 2.892 RESID 28 (A): CA 55.707 55.707 52.089 3.618 RESID 28 (A): CB 17.476 17.476 20.309 -2.833 RESID 28 (A): H 8.448 8.448 7.879 0.569 RESID 29 (Q): N 119.820 119.820 119.261 0.559 RESID 29 (Q): HA 3.893 3.893 4.105 -0.212 RESID 29 (Q): C 177.636 177.636 177.307 0.329 RESID 29 (Q): CA 59.005 59.005 57.701 1.304 RESID 29 (Q): CB 27.765 27.765 28.441 -0.676 RESID 29 (Q): H 8.079 8.079 7.980 0.099 RESID 30 (A): N 121.467 121.467 118.752 2.715 RESID 30 (A): HA 4.057 4.057 4.145 -0.088 RESID 30 (A): C 178.910 178.910 177.711 1.199 RESID 30 (A): CA 55.336 55.336 53.565 1.771 RESID 30 (A): CB 20.049 20.049 18.247 1.802 RESID 30 (A): H 7.941 7.941 7.968 -0.027 RESID 31 (I): N 115.706 115.706 117.772 -2.066 RESID 31 (I): HA 3.388 3.388 3.800 -0.412 RESID 31 (I): C 178.574 178.574 177.698 0.876 RESID 31 (I): CA 61.960 61.960 63.449 -1.489 RESID 31 (I): CB 35.538 35.538 37.963 -2.425 RESID 31 (I): H 7.924 7.924 7.498 0.426 RESID 32 (Q): N 120.527 120.527 118.691 1.836 RESID 32 (Q): HA 3.897 3.897 4.054 -0.157 RESID 32 (Q): C 179.467 179.467 177.922 1.545 RESID 32 (Q): CA 59.283 59.283 58.297 0.986 RESID 32 (Q): CB 28.110 28.110 28.723 -0.613 RESID 32 (Q): H 7.831 7.831 7.978 -0.147 RESID 33 (L): N 121.489 121.489 111.973 9.516 RESID 33 (L): HA 4.024 4.024 4.701 -0.677 RESID 33 (L): C 177.698 177.698 177.610 0.088 RESID 33 (L): CA 57.997 57.997 53.181 4.816 RESID 33 (L): CB 41.831 41.831 40.029 1.802 RESID 33 (L): H 7.766 7.766 7.521 0.245 RESID 34 (A): N 118.091 118.091 125.047 -6.956 RESID 34 (A): HA 3.020 3.020 3.997 -0.977 RESID 34 (A): C 180.768 180.768 179.597 1.171 RESID 34 (A): CA 53.998 53.998 55.379 -1.381 RESID 34 (A): CB 17.510 17.510 18.541 -1.031 RESID 34 (A): H 7.556 7.556 7.330 0.226 RESID 35 (Q): N 116.676 116.676 116.269 0.407 RESID 35 (Q): HA 3.796 3.796 4.167 -0.371 RESID 35 (Q): C 178.097 178.097 177.622 0.475 RESID 35 (Q): CA 57.865 57.865 57.848 0.017 RESID 35 (Q): CB 28.009 28.009 27.887 0.122 RESID 35 (Q): H 8.334 8.334 8.543 -0.209 RESID 36 (L): N 121.639 121.639 119.002 2.637 RESID 36 (L): HA 3.839 3.839 4.329 -0.490 RESID 36 (L): C 177.917 177.917 178.528 -0.611 RESID 36 (L): CA 57.894 57.894 56.953 0.941 RESID 36 (L): CB 42.007 42.007 42.241 -0.234 RESID 36 (L): H 7.494 7.494 7.699 -0.205 RESID 37 (F): N 110.907 110.907 119.946 -9.039 RESID 37 (F): HA 4.607 4.607 4.116 0.491 RESID 37 (F): C 175.657 175.657 176.618 -0.961 RESID 37 (F): CA 57.789 57.789 60.306 -2.517 RESID 37 (F): CB 38.606 38.606 39.547 -0.941 RESID 37 (F): H 6.188 6.188 8.676 -2.488 RESID 38 (A): N 117.990 117.990 118.109 -0.119 RESID 38 (A): HA 3.407 3.407 3.844 -0.437 RESID 38 (A): C 176.798 176.798 176.926 -0.128 RESID 38 (A): CA 55.121 55.121 53.525 1.596 RESID 38 (A): CB 20.249 20.249 18.378 1.871 RESID 38 (A): H 6.927 6.927 8.138 -1.211 RESID 39 (H): N 109.894 109.894 116.663 -6.769 RESID 39 (H): HA 4.732 4.732 4.698 0.034 RESID 39 (H): C 175.839 175.839 176.545 -0.706 RESID 39 (H): CA 54.276 54.276 57.816 -3.540 RESID 39 (H): CB 27.930 27.930 32.182 -4.252 RESID 39 (H): H 8.714 8.714 7.662 1.052 RESID 40 (E): N 123.721 123.721 119.215 4.506 RESID 40 (E): HA 4.700 4.700 4.333 0.367 RESID 40 (E): C 174.477 174.477 175.560 -1.083 RESID 40 (E): CA 53.657 53.657 56.061 -2.404 RESID 40 (E): CB 25.235 25.235 29.100 -3.865 RESID 40 (E): H 7.704 7.704 7.677 0.027 RESID 41 (V): N 109.801 109.801 113.913 -4.112 RESID 41 (V): HA 5.044 5.044 4.141 0.903 RESID 41 (V): C 175.170 175.170 175.529 -0.359 RESID 41 (V): CA 58.201 58.201 59.355 -1.154 RESID 41 (V): CB 35.753 35.753 32.867 2.886 RESID 41 (V): H 7.288 7.288 6.892 0.396 RESID 42 (D): N 119.336 119.336 119.185 0.151 RESID 42 (D): HA 4.316 4.316 4.752 -0.436 RESID 42 (D): C 177.063 177.063 177.359 -0.296 RESID 42 (D): CA 55.380 55.380 53.312 2.068 RESID 42 (D): CB 41.324 41.324 43.465 -2.141 RESID 42 (D): H 8.665 8.665 7.726 0.939 RESID 43 (D): N 121.828 121.828 121.187 0.641 RESID 43 (D): HA 4.316 4.316 4.300 0.016 RESID 43 (D): C 178.148 178.148 177.606 0.542 RESID 43 (D): CA 53.939 53.939 57.888 -3.949 RESID 43 (D): CB 41.732 41.732 41.113 0.619 RESID 43 (D): H 8.511 8.511 8.886 -0.375 RESID 44 (N): N 116.193 116.193 116.472 -0.279 RESID 44 (N): HA 4.850 4.850 4.497 0.353 RESID 44 (N): C 175.670 175.670 175.923 -0.253 RESID 44 (N): CA 52.699 52.699 54.876 -2.177 RESID 44 (N): CB 39.578 39.578 39.427 0.151 RESID 44 (N): H 8.286 8.286 7.780 0.506 RESID 45 (G): N 108.325 108.325 105.465 2.860 RESID 45 (G): C 173.600 173.600 172.682 0.918 RESID 45 (G): CA 45.470 45.470 44.608 0.862 RESID 45 (G): H 8.010 8.010 8.037 -0.027 RESID 46 (Q): N 120.227 120.227 117.570 2.657 RESID 46 (Q): HA 4.300 4.300 4.428 -0.128 RESID 46 (Q): C 175.878 175.878 174.792 1.086 RESID 46 (Q): CA 54.075 54.075 53.296 0.779 RESID 46 (Q): CB 29.715 29.715 30.390 -0.675 RESID 46 (Q): H 8.056 8.056 7.396 0.660 RESID 47 (L): N 115.545 115.545 122.268 -6.723 RESID 47 (L): HA 4.695 4.695 3.861 0.834 RESID 47 (L): C 174.340 174.340 175.679 -1.339 RESID 47 (L): CA 56.682 56.682 55.722 0.960 RESID 47 (L): CB 42.708 42.708 42.250 0.458 RESID 47 (L): H 8.714 8.714 8.348 0.366 RESID 48 (D): N 128.549 128.549 127.690 0.859 RESID 48 (D): HA 4.832 4.832 4.652 0.180 RESID 48 (D): C 176.187 176.187 176.245 -0.058 RESID 48 (D): CA 52.023 52.023 52.578 -0.555 RESID 48 (D): CB 42.129 42.129 42.007 0.122 RESID 48 (D): H 8.954 8.954 7.979 0.975 RESID 49 (L): N 125.216 125.216 126.638 -1.422 RESID 49 (L): HA 3.931 3.931 4.204 -0.273 RESID 49 (L): C 178.573 178.573 177.564 1.009 RESID 49 (L): CA 58.097 58.097 56.226 1.871 RESID 49 (L): CB 42.064 42.064 40.566 1.498 RESID 49 (L): H 8.964 8.964 8.765 0.199 RESID 50 (A): N 121.199 121.199 122.341 -1.142 RESID 50 (A): HA 4.081 4.081 4.156 -0.075 RESID 50 (A): C 181.434 181.434 178.197 3.237 RESID 50 (A): CA 55.341 55.341 54.397 0.944 RESID 50 (A): CB 17.839 17.839 19.281 -1.442 RESID 50 (A): H 8.108 8.108 8.512 -0.404 RESID 51 (K): N 120.307 120.307 118.029 2.278 RESID 51 (K): HA 3.924 3.924 4.428 -0.504 RESID 51 (K): C 180.089 180.089 178.465 1.624 RESID 51 (K): CA 59.879 59.879 57.577 2.302 RESID 51 (K): CB 33.168 33.168 33.223 -0.055 RESID 51 (K): H 7.833 7.833 7.770 0.063 RESID 52 (A): N 123.136 123.136 123.310 -0.174 RESID 52 (A): HA 4.254 4.254 4.227 0.027 RESID 52 (A): C 177.962 177.962 178.517 -0.555 RESID 52 (A): CA 55.948 55.948 53.980 1.968 RESID 52 (A): CB 17.214 17.214 18.055 -0.841 RESID 52 (A): H 9.070 9.070 8.613 0.457 RESID 53 (L): N 120.525 120.525 118.877 1.648 RESID 53 (L): HA 4.331 4.331 4.107 0.224 RESID 53 (L): C 178.745 178.745 177.272 1.473 RESID 53 (L): CA 58.017 58.017 57.290 0.727 RESID 53 (L): CB 41.701 41.701 41.987 -0.286 RESID 53 (L): H 8.614 8.614 7.648 0.966 RESID 54 (K): N 118.646 118.646 117.808 0.838 RESID 54 (K): HA 4.019 4.019 4.167 -0.148 RESID 54 (K): C 179.576 179.576 179.077 0.499 RESID 54 (K): CA 59.384 59.384 58.377 1.007 RESID 54 (K): CB 32.324 32.324 32.554 -0.230 RESID 54 (K): H 7.415 7.415 7.912 -0.497 RESID 55 (K): N 120.303 120.303 120.464 -0.161 RESID 55 (K): HA 4.119 4.119 4.117 0.002 RESID 55 (K): C 179.095 179.095 178.775 0.320 RESID 55 (K): CA 58.222 58.222 59.212 -0.990 RESID 55 (K): CB 31.692 31.692 32.370 -0.678 RESID 55 (K): H 7.968 7.968 7.729 0.239 RESID 56 (A): N 121.141 121.141 121.343 -0.202 RESID 56 (A): HA 4.103 4.103 4.493 -0.390 RESID 56 (A): C 179.853 179.853 179.711 0.142 RESID 56 (A): CA 55.389 55.389 54.648 0.741 RESID 56 (A): CB 18.272 18.272 18.425 -0.154 RESID 56 (A): H 8.459 8.459 8.257 0.202 RESID 57 (Q): N 115.455 115.455 117.826 -2.371 RESID 57 (Q): HA 3.947 3.947 4.207 -0.260 RESID 57 (Q): C 176.579 176.579 176.629 -0.050 RESID 57 (Q): CA 57.942 57.942 57.343 0.600 RESID 57 (Q): CB 28.596 28.596 28.293 0.303 RESID 57 (Q): H 8.324 8.324 7.852 0.472 RESID 58 (A): N 118.966 118.966 120.381 -1.415 RESID 58 (A): HA 4.336 4.336 4.497 -0.161 RESID 58 (A): C 177.280 177.280 176.949 0.331 RESID 58 (A): CA 52.056 52.056 51.289 0.767 RESID 58 (A): CB 19.187 19.187 19.560 -0.373 RESID 58 (A): H 7.305 7.305 7.411 -0.106 RESID 59 (Q): N 119.797 119.797 119.887 -0.090 RESID 59 (Q): HA 4.668 4.668 4.315 0.353 RESID 59 (Q): CA 52.192 52.192 55.059 -2.866 RESID 59 (Q): CB 28.427 28.427 28.651 -0.224 RESID 59 (Q): H 7.470 7.470 7.322 0.148 RESID 60 (P): HA 4.431 4.431 4.187 0.244 RESID 60 (P): C 177.027 177.027 176.695 0.332 RESID 60 (P): CA 64.286 64.286 65.253 -0.967 RESID 60 (P): CB 32.110 32.110 32.164 -0.054 RESID 61 (D): N 114.032 114.032 115.270 -1.238 RESID 61 (D): HA 4.568 4.568 4.552 0.016 RESID 61 (D): C 175.235 175.235 175.654 -0.419 RESID 61 (D): CA 53.786 53.786 55.164 -1.379 RESID 61 (D): CB 39.617 39.617 41.662 -2.045 RESID 61 (D): H 8.579 8.579 8.454 0.125 RESID 62 (L): N 119.064 119.064 119.492 -0.428 RESID 62 (L): HA 5.154 5.154 4.437 0.717 RESID 62 (L): C 175.857 175.857 175.082 0.775 RESID 62 (L): CA 53.730 53.730 54.204 -0.474 RESID 62 (L): CB 44.617 44.617 44.262 0.355 RESID 62 (L): H 7.494 7.494 7.679 -0.185 RESID 63 (A): N 123.325 123.325 117.805 5.520 RESID 63 (A): HA 4.772 4.772 4.975 -0.203 RESID 63 (A): C 176.609 176.609 175.763 0.846 RESID 63 (A): CA 50.875 50.875 50.092 0.783 RESID 63 (A): CB 21.136 21.136 21.151 -0.015 RESID 63 (A): H 8.317 8.317 7.529 0.788 RESID 64 (I): N 123.630 123.630 116.803 6.827 RESID 64 (I): HA 4.377 4.377 3.906 0.471 RESID 64 (I): C 176.955 176.955 175.524 1.431 RESID 64 (I): CA 62.104 62.104 63.362 -1.258 RESID 64 (I): CB 37.784 37.784 36.695 1.089 RESID 64 (I): H 8.935 8.935 8.398 0.537 RESID 65 (I): N 123.488 123.488 125.960 -2.472 RESID 65 (I): HA 4.580 4.580 4.378 0.202 RESID 65 (I): C 175.289 175.289 176.156 -0.867 RESID 65 (I): CA 60.217 60.217 61.321 -1.104 RESID 65 (I): CB 40.686 40.686 39.268 1.418 RESID 65 (I): H 8.739 8.739 8.172 0.567 RESID 66 (A): N 122.210 122.210 124.104 -1.894 RESID 66 (A): HA 4.679 4.679 4.844 -0.165 RESID 66 (A): C 175.132 175.132 175.427 -0.295 RESID 66 (A): CA 52.492 52.492 51.577 0.915 RESID 66 (A): CB 22.181 22.181 21.207 0.973 RESID 66 (A): H 7.653 7.653 8.066 -0.413 RESID 67 (T): N 124.268 124.268 115.815 8.453 RESID 67 (T): HA 4.170 4.170 4.597 -0.427 RESID 67 (T): C 177.029 177.029 173.425 3.604 RESID 67 (T): CA 60.565 60.565 61.128 -0.563 RESID 67 (T): CB 62.330 62.330 68.219 -5.889 RESID 67 (T): H 8.351 8.351 8.669 -0.318 RESID 68 (N): N 125.730 125.730 120.197 5.533 RESID 68 (N): HA 4.084 4.084 5.045 -0.961 RESID 68 (N): C 176.256 176.256 173.397 2.859 RESID 68 (N): CA 55.266 55.266 51.951 3.315 RESID 68 (N): CB 43.850 43.850 41.644 2.206 RESID 68 (N): H 7.953 7.953 8.515 -0.562 RESID 69 (N): N 117.824 117.824 117.606 0.218 RESID 69 (N): HA 5.144 5.144 5.094 0.050 RESID 69 (N): C 173.049 173.049 174.050 -1.001 RESID 69 (N): CA 53.574 53.574 52.269 1.305 RESID 69 (N): CB 38.978 38.978 42.341 -3.363 RESID 69 (N): H 7.794 7.794 8.389 -0.595 RESID 70 (M): N 122.784 122.784 117.773 5.011 RESID 70 (M): HA 4.836 4.836 5.025 -0.189 RESID 70 (M): C 175.372 175.372 174.113 1.259 RESID 70 (M): CA 55.018 55.018 54.731 0.287 RESID 70 (M): CB 36.276 36.276 36.659 -0.383 RESID 70 (M): H 8.859 8.859 8.599 0.260 RESID 71 (T): N 120.043 120.043 114.986 5.057 RESID 71 (T): HA 5.166 5.166 4.549 0.617 RESID 71 (T): C 172.842 172.842 172.820 0.022 RESID 71 (T): CA 62.301 62.301 61.383 0.918 RESID 71 (T): CB 71.265 71.265 69.455 1.810 RESID 71 (T): H 8.601 8.601 8.576 0.025 RESID 72 (L): N 127.863 127.863 127.431 0.432 RESID 72 (L): HA 4.694 4.694 4.722 -0.028 RESID 72 (L): C 174.078 174.078 174.426 -0.348 RESID 72 (L): CA 54.032 54.032 53.602 0.430 RESID 72 (L): CB 45.528 45.528 45.844 -0.316 RESID 72 (L): H 9.352 9.352 8.900 0.452 RESID 73 (K): N 125.476 125.476 124.191 1.285 RESID 73 (K): HA 5.349 5.349 4.539 0.810 RESID 73 (K): C 172.921 172.921 174.513 -1.592 RESID 73 (K): CA 55.520 55.520 54.399 1.121 RESID 73 (K): CB 41.942 41.942 35.512 6.430 RESID 73 (K): H 8.518 8.518 8.349 0.169 RESID 74 (K): N 124.268 124.268 122.029 2.239 RESID 74 (K): HA 4.357 4.357 4.729 -0.372 RESID 74 (K): C 174.009 174.009 174.809 -0.800 RESID 74 (K): CA 55.197 55.197 54.203 0.994 RESID 74 (K): CB 35.994 35.994 35.553 0.441 RESID 74 (K): H 8.363 8.363 8.825 -0.462 RESID 75 (S): N 115.492 115.492 113.343 2.149 RESID 75 (S): HA 4.728 4.728 4.402 0.326 RESID 75 (S): C 174.256 174.256 173.118 1.138 RESID 75 (S): CA 56.819 56.819 57.623 -0.804 RESID 75 (S): CB 63.812 63.812 64.434 -0.623 RESID 75 (S): H 7.890 7.890 8.072 -0.182 RESID 76 (F): N 114.848 114.848 123.582 -8.734 RESID 76 (F): HA 4.724 4.724 4.589 0.135 RESID 76 (F): C 178.601 178.601 174.392 4.209 RESID 76 (F): CA 57.448 57.448 58.143 -0.695 RESID 76 (F): CB 40.963 40.963 39.240 1.723 RESID 76 (F): H 7.298 7.298 8.443 -1.145 RESID 77 (S): N 112.940 112.940 114.049 -1.109 RESID 77 (S): HA 4.700 4.700 4.551 0.149 RESID 77 (S): C 174.549 174.549 173.842 0.707 RESID 77 (S): CA 60.663 60.663 58.053 2.610 RESID 77 (S): CB 63.636 63.636 64.425 -0.789 RESID 77 (S): H 8.187 8.187 7.601 0.586 RESID 78 (T): N 107.509 107.509 116.018 -8.509 RESID 78 (T): HA 4.526 4.526 4.482 0.044 RESID 78 (T): C 174.395 174.395 175.203 -0.808 RESID 78 (T): CA 58.984 58.984 60.989 -2.005 RESID 78 (T): CB 73.039 73.039 70.045 2.994 RESID 78 (T): H 7.367 7.367 7.969 -0.602 RESID 79 (L): N 123.239 123.239 124.358 -1.119 RESID 79 (L): HA 4.737 4.737 4.044 0.693 RESID 79 (L): C 178.430 178.430 178.332 0.098 RESID 79 (L): CA 57.381 57.381 56.804 0.577 RESID 79 (L): CB 41.984 41.984 41.396 0.588 RESID 79 (L): H 8.698 8.698 8.820 -0.122 RESID 80 (S): N 111.862 111.862 115.406 -3.544 RESID 80 (S): HA 4.103 4.103 4.136 -0.033 RESID 80 (S): C 174.109 174.109 175.489 -1.380 RESID 80 (S): CA 57.264 57.264 61.167 -3.903 RESID 80 (S): CB 62.146 62.146 62.880 -0.735 RESID 80 (S): H 7.910 7.910 8.373 -0.463 RESID 81 (A): N 121.743 121.743 123.461 -1.718 RESID 81 (A): HA 4.742 4.742 4.526 0.216 RESID 81 (A): C 175.519 175.519 178.627 -3.108 RESID 81 (A): CA 53.691 53.691 53.823 -0.132 RESID 81 (A): CB 21.785 21.785 18.848 2.937 RESID 81 (A): H 8.963 8.963 7.809 1.154 RESID 82 (L): N 125.158 125.158 120.268 4.890 RESID 82 (L): HA 5.011 5.011 4.223 0.788 RESID 82 (L): C 172.592 172.592 179.105 -6.513 RESID 82 (L): CA 51.661 51.661 57.733 -6.072 RESID 82 (L): CB 43.174 43.174 41.314 1.860 RESID 82 (L): H 9.094 9.094 7.615 1.479 RESID 83 (T): N 120.865 120.865 110.774 10.091 RESID 83 (T): HA 4.068 4.068 4.136 -0.068 RESID 83 (T): C 177.889 177.889 176.722 1.167 RESID 83 (T): CA 56.557 56.557 65.666 -9.109 RESID 83 (T): H 8.413 8.413 7.764 0.649 RESID 84 (T): N 117.148 117.148 119.693 -2.545 RESID 84 (T): HA 3.875 3.875 4.045 -0.170 RESID 84 (T): C 175.847 175.847 176.088 -0.241 RESID 84 (T): CA 67.025 67.025 67.716 -0.691 RESID 84 (T): CB 68.474 68.474 68.494 -0.020 RESID 84 (T): H 7.643 7.643 7.564 0.079 RESID 85 (T): N 119.316 119.316 117.794 1.522 RESID 85 (T): HA 3.941 3.941 4.166 -0.225 RESID 85 (T): C 175.909 175.909 175.938 -0.029 RESID 85 (T): CA 67.303 67.303 65.112 2.191 RESID 85 (T): CB 68.646 68.646 68.763 -0.117 RESID 85 (T): H 7.636 7.636 7.594 0.042 RESID 86 (L): N 118.332 118.332 120.530 -2.198 RESID 86 (L): HA 4.128 4.128 4.085 0.043 RESID 86 (L): C 177.863 177.863 177.268 0.595 RESID 86 (L): CA 58.635 58.635 57.410 1.225 RESID 86 (L): H 7.665 7.665 7.763 -0.098 RESID 87 (S): N 112.919 112.919 112.238 0.681 RESID 87 (S): HA 4.513 4.513 4.234 0.279 RESID 87 (S): C 177.902 177.902 177.057 0.845 RESID 87 (S): CA 58.120 58.120 60.386 -2.266 RESID 87 (S): CB 64.117 64.117 63.358 0.759 RESID 87 (S): H 8.335 8.335 7.659 0.676 RESID 88 (E): N 114.548 114.548 123.030 -8.482 RESID 88 (E): HA 4.348 4.348 4.054 0.294 RESID 88 (E): C 176.080 176.080 177.730 -1.650 RESID 88 (E): CA 58.155 58.155 59.305 -1.150 RESID 88 (E): CB 28.284 28.284 29.683 -1.399 RESID 88 (E): H 8.342 8.342 7.702 0.640 RESID 89 (Q): N 120.634 120.634 114.148 6.486 RESID 89 (Q): HA 4.854 4.854 4.434 0.420 RESID 89 (Q): C 176.008 176.008 177.923 -1.915 RESID 89 (Q): CA 54.171 54.171 55.795 -1.624 RESID 89 (Q): CB 29.738 29.738 28.341 1.397 RESID 89 (Q): H 8.051 8.051 7.890 0.161 RESID 90 (L): N 120.656 120.656 121.909 -1.253 RESID 90 (L): HA 4.493 4.493 4.141 0.352 RESID 90 (L): C 177.095 177.095 177.947 -0.852 RESID 90 (L): CA 55.444 55.444 56.374 -0.930 RESID 90 (L): CB 41.449 41.449 41.729 -0.280 RESID 90 (L): H 8.183 8.183 8.243 -0.060 RESID 91 (K): N 121.389 121.389 119.689 1.700 RESID 91 (K): HA 4.572 4.572 4.055 0.517 RESID 91 (K): C 174.205 174.205 177.619 -3.414 RESID 91 (K): CA 57.404 57.404 59.420 -2.016 RESID 91 (K): CB 34.423 34.423 32.310 2.113 RESID 91 (K): H 8.301 8.301 7.608 0.693 RESID 92 (I): N 118.304 118.304 117.020 1.284 RESID 92 (I): HA 4.182 4.182 3.968 0.214 RESID 92 (I): C 175.952 175.952 175.913 0.039 RESID 92 (I): CA 63.586 63.586 61.457 2.129 RESID 92 (I): CB 48.652 48.652 36.784 11.868 RESID 92 (I): H 7.352 7.352 7.474 -0.122 RESID 93 (E): N 110.376 110.376 121.082 -10.706 RESID 93 (E): HA 4.724 4.724 4.169 0.555 RESID 93 (E): C 177.619 177.619 176.781 0.838 RESID 93 (E): CA 55.655 55.655 56.776 -1.121 RESID 93 (E): CB 24.953 24.953 29.478 -4.525 RESID 93 (E): H 5.915 5.915 7.450 -1.535 RESID 94 (G): N 110.446 110.446 106.729 3.717 RESID 94 (G): C 173.984 173.984 174.862 -0.878 RESID 94 (G): CA 45.405 45.405 44.839 0.566 RESID 94 (G): H 8.528 8.528 7.952 0.576 RESID 95 (V): N 113.666 113.666 116.981 -3.315 RESID 95 (V): HA 4.399 4.399 4.357 0.042 RESID 95 (V): C 177.063 177.063 174.722 2.341 RESID 95 (V): CA 63.307 63.307 61.080 2.227 RESID 95 (V): CB 32.404 32.404 29.404 2.999 RESID 95 (V): H 8.079 8.079 7.923 0.156 RESID 96 (L): N 121.818 121.818 124.280 -2.462 RESID 96 (L): HA 4.718 4.718 4.471 0.247 RESID 96 (L): C 177.782 177.782 177.691 0.091 RESID 96 (L): CA 55.470 55.470 56.255 -0.785 RESID 96 (L): CB 42.155 42.155 42.090 0.065 RESID 96 (L): H 8.522 8.522 7.487 1.035 RESID 97 (G): N 109.906 109.906 105.012 4.894 RESID 97 (G): C 173.960 173.960 174.234 -0.274 RESID 97 (G): CA 45.365 45.365 44.165 1.200 RESID 97 (G): H 8.332 8.332 7.972 0.360 RESID 98 (I): N 115.387 115.387 119.727 -4.340 RESID 98 (I): HA 3.771 3.771 3.653 0.118 RESID 98 (I): C 173.960 173.960 174.351 -0.391 RESID 98 (I): CA 58.168 58.168 62.590 -4.422 RESID 98 (I): CB 37.123 37.123 38.910 -1.787 RESID 98 (I): H 8.106 8.106 7.778 0.328 RESID 99 (S): N 115.354 115.354 120.389 -5.035 RESID 99 (S): HA 4.513 4.513 4.658 -0.145 RESID 99 (S): C 174.340 174.340 174.735 -0.395 RESID 99 (S): CA 58.145 58.145 58.035 0.111 RESID 99 (S): CB 64.216 64.216 64.313 -0.097 RESID 99 (S): H 8.101 8.101 7.642 0.459 RESID 100 (Q): N 117.326 117.326 118.282 -0.956 RESID 100 (Q): HA 4.715 4.715 3.872 0.843 RESID 100 (Q): C 177.025 177.025 176.010 1.015 RESID 100 (Q): CA 56.421 56.421 58.099 -1.677 RESID 100 (Q): CB 31.486 31.486 29.311 2.175 RESID 100 (Q): H 8.347 8.347 8.461 -0.114 RESID 101 (D): N 110.865 110.865 118.713 -7.848 RESID 101 (D): HA 3.964 3.964 4.842 -0.878 RESID 101 (D): C 178.542 178.542 174.971 3.571 RESID 101 (D): CA 56.794 56.794 54.487 2.307 RESID 101 (D): CB 39.730 39.730 42.797 -3.067 RESID 101 (D): H 8.178 8.178 8.335 -0.157 RESID 102 (T): N 120.656 120.656 111.871 8.785 RESID 102 (T): HA 4.281 4.281 3.887 0.394 RESID 102 (T): C 174.660 174.660 172.331 2.329 RESID 102 (T): CA 59.948 59.948 62.837 -2.889 RESID 102 (T): CB 63.704 63.704 67.518 -3.814 RESID 102 (T): H 7.770 7.770 8.197 -0.427 RESID 103 (Y): N 120.555 120.555 118.599 1.956 RESID 103 (Y): HA 4.636 4.636 4.663 -0.027 RESID 103 (Y): C 174.610 174.610 175.718 -1.108 RESID 103 (Y): CA 53.965 53.965 56.206 -2.241 RESID 103 (Y): CB 40.974 40.974 40.741 0.233 RESID 103 (Y): H 8.046 8.046 7.667 0.379 RESID 104 (I): N 122.702 122.702 119.605 3.097 RESID 104 (I): HA 4.005 4.005 3.771 0.234 RESID 104 (I): C 173.933 173.933 177.087 -3.154 RESID 104 (I): CA 59.196 59.196 63.799 -4.603 RESID 104 (I): CB 42.021 42.021 38.313 3.708 RESID 104 (I): H 8.875 8.875 8.365 0.510 RESID 105 (Q): N 124.233 124.233 120.235 3.998 RESID 105 (Q): C 179.244 179.244 175.832 3.412 RESID 105 (Q): CA 57.444 57.444 59.011 -1.567 RESID 105 (Q): CB 28.201 28.201 26.918 1.283 RESID 105 (Q): H 7.928 7.928 8.995 -1.067 RESID 106 (N): N 117.989 117.989 117.583 0.406 RESID 106 (N): HA 4.277 4.277 4.592 -0.315 RESID 106 (N): C 178.180 178.180 176.493 1.687 RESID 106 (N): CA 58.259 58.259 54.730 3.529 RESID 106 (N): CB 42.393 42.393 39.229 3.164 RESID 106 (N): H 7.672 7.672 8.202 -0.530 RESID 107 (I): N 113.665 113.665 117.040 -3.375 RESID 107 (I): HA 3.739 3.739 3.950 -0.211 RESID 107 (I): C 176.202 176.202 176.078 0.124 RESID 107 (I): CA 62.684 62.684 62.077 0.607 RESID 107 (I): CB 34.701 34.701 39.389 -4.688 RESID 107 (I): H 8.069 8.069 7.548 0.521 RESID 108 (L): N 122.825 122.825 121.679 1.146 RESID 108 (L): HA 4.370 4.370 4.000 0.370 RESID 108 (L): C 174.388 174.388 177.398 -3.010 RESID 108 (L): CA 55.495 55.495 55.995 -0.500 RESID 108 (L): CB 42.102 42.102 41.336 0.767 RESID 108 (L): H 8.551 8.551 8.608 -0.057 RESID 109 (S): N 129.904 129.904 115.121 14.783 RESID 109 (S): HA 4.725 4.725 4.238 0.487 RESID 109 (S): C 177.957 177.957 176.173 1.784 RESID 109 (S): CA 58.139 58.139 61.912 -3.773 RESID 109 (S): CB 64.256 64.256 62.873 1.383 RESID 109 (S): H 8.363 8.363 8.047 0.316 RESID 110 (H): N 121.851 121.851 120.766 1.085 RESID 110 (H): HA 4.280 4.280 4.505 -0.225 RESID 110 (H): C 173.751 173.751 177.394 -3.643 RESID 110 (H): H 8.345 8.345 8.012 0.333 RESID 111 (A): N 123.270 123.270 121.522 1.748 RESID 111 (A): HA 4.056 4.056 4.099 -0.043 RESID 111 (A): C 175.343 175.343 177.777 -2.434 RESID 111 (A): CA 55.249 55.249 54.085 1.164 RESID 111 (A): CB 18.410 18.410 17.931 0.479 RESID 111 (A): H 8.474 8.474 7.667 0.807 RESID 112 (F): N 121.679 121.679 115.210 6.469 RESID 112 (F): C 177.887 177.887 175.591 2.296 RESID 112 (F): CA 61.288 61.288 58.693 2.595 RESID 112 (F): CB 41.992 41.992 40.091 1.901 RESID 112 (F): H 8.197 8.197 7.215 0.982 RESID 113 (C): N 120.597 120.597 119.359 1.238 RESID 113 (C): HA 4.539 4.539 4.668 -0.129 RESID 113 (C): C 177.574 177.574 173.384 4.190 RESID 113 (C): CA 52.218 52.218 57.527 -5.309 RESID 113 (C): CB 32.583 32.583 29.309 3.274 RESID 113 (C): H 8.362 8.362 7.967 0.395 RESID 114 (D): N 119.326 119.326 122.116 -2.790 RESID 114 (D): HA 4.547 4.547 4.272 0.275 RESID 114 (D): C 177.845 177.845 174.675 3.170 RESID 114 (D): CA 53.612 53.612 54.623 -1.011 RESID 114 (D): H 8.056 8.056 8.664 -0.608 RESID 115 (L): N 116.185 116.185 122.283 -6.098 RESID 115 (L): HA 4.769 4.769 4.474 0.295 RESID 115 (L): CA 57.168 57.168 55.270 1.898 RESID 115 (L): CB 37.653 37.653 42.153 -4.500 RESID 115 (L): H 8.159 8.159 8.222 -0.063 RESID 116 (E): HA 4.138 4.138 4.025 0.113 RESID 116 (E): C 178.351 178.351 175.766 2.585 RESID 116 (E): CA 58.583 58.583 57.118 1.465 RESID 116 (E): CB 24.444 24.444 29.289 -4.845 RESID 117 (T): N 110.523 110.523 110.212 0.311 RESID 117 (T): HA 3.498 3.498 3.875 -0.377 RESID 117 (T): CA 66.592 66.592 63.102 3.490 RESID 117 (T): CB 68.087 68.087 66.667 1.420 RESID 117 (T): H 8.648 8.648 8.183 0.465 RESID 119 (K): C 175.105 175.105 175.490 -0.385 RESID 119 (K): CA 55.405 55.405 57.023 -1.618 RESID 120 (D): N 115.506 115.506 120.403 -4.897 RESID 120 (D): HA 4.710 4.710 3.293 1.417 RESID 120 (D): C 173.734 173.734 175.363 -1.629 RESID 120 (D): CA 51.734 51.734 55.937 -4.203 RESID 120 (D): H 7.839 7.839 8.106 -0.267 RESID 121 (K): N 129.440 129.440 122.032 7.408 RESID 121 (K): HA 5.117 5.117 3.905 1.212 RESID 121 (K): CA 61.704 61.704 55.106 6.598 RESID 121 (K): H 8.999 8.999 7.260 1.739 RESID 122 (P): C 173.529 173.529 175.417 -1.888 RESID 122 (P): CA 66.331 66.331 63.387 2.944 RESID 122 (P): CB 26.701 26.701 31.341 -4.640 RESID 123 (W): N 123.828 123.828 120.067 3.761 RESID 123 (W): HA 4.775 4.775 4.062 0.713 RESID 123 (W): CA 54.518 54.518 55.730 -1.212 RESID 123 (W): CB 31.636 31.636 29.308 2.328 RESID 123 (W): H 8.458 8.458 7.605 0.853 RESID 124 (F): C 174.675 174.675 175.187 -0.512 RESID 124 (F): CA 60.860 60.860 57.573 3.287 RESID 124 (F): CB 40.688 40.688 40.173 0.515 RESID 125 (H): N 117.297 117.297 119.513 -2.216 RESID 125 (H): HA 4.851 4.851 5.114 -0.263 RESID 125 (H): C 174.989 174.989 173.228 1.761 RESID 125 (H): CA 54.578 54.578 55.120 -0.542 RESID 125 (H): CB 31.082 31.082 30.685 0.397 RESID 125 (H): H 8.598 8.598 8.409 0.189 RESID 126 (I): N 120.850 120.850 123.075 -2.225 RESID 126 (I): HA 4.838 4.838 4.476 0.362 RESID 126 (I): C 174.838 174.838 174.526 0.312 RESID 126 (I): CA 60.996 60.996 59.941 1.055 RESID 126 (I): CB 40.081 40.081 37.996 2.085 RESID 126 (I): H 9.339 9.339 8.013 1.326 RESID 127 (N): N 124.975 124.975 119.318 5.657 RESID 127 (N): HA 4.818 4.818 4.938 -0.120 RESID 127 (N): C 173.256 173.256 173.967 -0.711 RESID 127 (N): CA 52.804 52.804 51.758 1.046 RESID 127 (N): CB 39.159 39.159 41.656 -2.497 RESID 127 (N): H 8.564 8.564 8.021 0.543 RESID 128 (A): N 125.752 125.752 123.704 2.048 RESID 128 (A): HA 4.855 4.855 4.394 0.461 RESID 128 (A): C 177.248 177.248 176.544 0.704 RESID 128 (A): CA 51.014 51.014 51.258 -0.243 RESID 128 (A): CB 21.108 21.108 20.041 1.067 RESID 128 (A): H 8.348 8.348 8.524 -0.176 RESID 129 (Q): N 121.367 121.367 117.002 4.365 RESID 129 (Q): HA 4.585 4.585 4.585 0.000 RESID 129 (Q): CA 53.596 53.596 53.196 0.400 RESID 129 (Q): CB 29.324 29.324 30.052 -0.728 RESID 129 (Q): H 8.632 8.632 8.410 0.222 RESID 130 (P): C 176.450 176.450 175.535 0.915 RESID 130 (P): CA 63.676 63.676 64.035 -0.359 RESID 130 (P): CB 31.280 31.280 31.279 0.001 RESID 131 (D): N 118.874 118.874 122.584 -3.710 RESID 131 (D): HA 4.506 4.506 4.675 -0.169 RESID 131 (D): C 175.795 175.795 175.379 0.416 RESID 131 (D): CA 53.556 53.556 54.445 -0.889 RESID 131 (D): CB 40.984 40.984 42.719 -1.735 RESID 131 (D): H 8.176 8.176 8.225 -0.049 RESID 132 (A): N 122.171 122.171 121.161 1.010 RESID 132 (A): HA 4.104 4.104 4.172 -0.068 RESID 132 (A): C 178.243 178.243 177.122 1.121 RESID 132 (A): CA 53.363 53.363 53.064 0.299 RESID 132 (A): CB 18.569 18.569 17.265 1.304 RESID 132 (A): H 8.150 8.150 8.230 -0.080 RESID 133 (G): N 106.780 106.780 104.570 2.210 RESID 133 (G): C 174.330 174.330 172.751 1.579 RESID 133 (G): CA 45.644 45.644 46.499 -0.855 RESID 133 (G): H 8.243 8.243 7.817 0.426 RESID 134 (H): N 117.527 117.527 118.725 -1.198 RESID 134 (H): HA 4.694 4.694 5.011 -0.317 RESID 134 (H): C 174.270 174.270 173.194 1.076 RESID 134 (H): CA 55.526 55.526 54.270 1.256 RESID 134 (H): CB 28.324 28.324 29.808 -1.484 RESID 134 (H): H 8.054 8.054 8.097 -0.043 RESID 135 (S): N 116.029 116.029 115.446 0.583 RESID 135 (S): HA 4.695 4.695 5.132 -0.437 RESID 135 (S): C 173.834 173.834 172.783 1.051 RESID 135 (S): CA 58.958 58.958 56.546 2.412 RESID 135 (S): CB 63.600 63.600 67.055 -3.455 RESID 135 (S): H 8.523 8.523 7.832 0.691 RESID 136 (V): N 122.838 122.838 119.807 3.031 RESID 136 (V): HA 4.403 4.403 4.245 0.158 RESID 136 (V): C 175.835 175.835 174.455 1.380 RESID 136 (V): CA 62.700 62.700 61.882 0.818 RESID 136 (V): H 8.487 8.487 8.492 -0.005 RESID 137 (T): N 119.927 119.927 119.471 0.456 RESID 137 (T): HA 4.250 4.250 5.325 -1.075 RESID 137 (T): C 172.599 172.599 173.939 -1.340 RESID 137 (T): CA 62.759 62.759 60.245 2.514 RESID 137 (T): CB 68.346 68.346 69.928 -1.583 RESID 137 (T): H 8.644 8.644 8.261 0.384 RESID 138 (S): N 114.617 114.617 123.803 -9.186 RESID 138 (S): HA 5.876 5.876 5.519 0.357 RESID 138 (S): C 172.271 172.271 173.089 -0.818 RESID 138 (S): CA 56.547 56.547 57.351 -0.804 RESID 138 (S): CB 67.405 67.405 66.986 0.419 RESID 138 (S): H 9.298 9.298 8.602 0.696 RESID 139 (Y): N 127.677 127.677 124.836 2.841 RESID 139 (Y): HA 5.625 5.625 4.831 0.794 RESID 139 (Y): C 176.627 176.627 173.627 3.000 RESID 139 (Y): CA 56.492 56.492 56.613 -0.121 RESID 139 (Y): CB 40.290 40.290 42.867 -2.577 RESID 139 (Y): H 9.650 9.650 8.447 1.203 RESID 140 (S): N 116.201 116.201 117.779 -1.578 RESID 140 (S): HA 4.508 4.508 5.124 -0.616 RESID 140 (S): C 179.521 179.521 173.238 6.283 RESID 140 (S): CA 57.788 57.788 56.283 1.505 RESID 140 (S): CB 65.851 65.851 63.219 2.632 RESID 140 (S): H 8.291 8.291 7.353 0.938 RESID 141 (Y): N 128.182 128.182 128.664 -0.482 RESID 141 (Y): HA 3.912 3.912 4.682 -0.770 RESID 141 (Y): C 176.426 176.426 174.692 1.734 RESID 141 (Y): CA 55.361 55.361 58.664 -3.303 RESID 141 (Y): CB 42.188 42.188 40.005 2.183 RESID 141 (Y): H 9.767 9.767 8.540 1.227 RESID 142 (S): N 119.214 119.214 112.487 6.727 RESID 142 (S): HA 3.768 3.768 3.885 -0.117 RESID 142 (S): C 177.070 177.070 172.794 4.276 RESID 142 (S): CA 63.344 63.344 58.880 4.464 RESID 142 (S): CB 64.262 64.262 63.331 0.931 RESID 142 (S): H 8.321 8.321 7.844 0.477 RESID 143 (L): N 120.299 120.299 120.805 -0.506 RESID 143 (L): HA 4.669 4.669 3.805 0.864 RESID 143 (L): C 178.159 178.159 174.329 3.830 RESID 143 (L): CA 55.502 55.502 52.863 2.639 RESID 143 (L): CB 42.191 42.191 45.180 -2.989 RESID 143 (L): H 8.511 8.511 8.031 0.480 RESID 144 (F): N 112.517 112.517 117.399 -4.882 RESID 144 (F): HA 4.125 4.125 4.765 -0.640 RESID 144 (F): C 176.452 176.452 174.788 1.664 RESID 144 (F): CA 57.910 57.910 56.645 1.266 RESID 144 (F): CB 45.427 45.427 40.999 4.428 RESID 144 (F): H 8.313 8.313 7.723 0.590 RESID 145 (I): N 105.765 105.765 116.490 -10.725 RESID 145 (I): HA 3.546 3.546 5.060 -1.514 RESID 145 (I): C 183.316 183.316 173.471 9.845 RESID 145 (I): CA 63.144 63.144 58.650 4.494 RESID 145 (I): CB 37.249 37.249 42.323 -5.074 RESID 145 (I): H 7.602 7.602 8.888 -1.286 RESID 146 (V): N 119.305 119.305 118.695 0.610 RESID 146 (V): HA 5.904 5.904 5.500 0.404 RESID 146 (V): C 176.556 176.556 175.109 1.447 RESID 146 (V): CA 57.787 57.787 59.785 -1.998 RESID 146 (V): CB 34.782 34.782 35.878 -1.096 RESID 146 (V): H 9.580 9.580 8.323 1.257 RESID 147 (S): N 120.007 120.007 115.007 5.000 RESID 147 (S): HA 5.158 5.158 4.978 0.180 RESID 147 (S): C 177.083 177.083 172.561 4.522 RESID 147 (S): CA 58.183 58.183 55.861 2.322 RESID 147 (S): CB 66.286 66.286 65.002 1.284 RESID 147 (S): H 7.968 7.968 8.187 -0.219 RESID 148 (Q): N 116.765 116.765 122.270 -5.505 RESID 148 (Q): HA 5.398 5.398 4.637 0.761 RESID 148 (Q): C 174.159 174.159 174.123 0.036 RESID 148 (Q): CA 55.549 55.549 54.164 1.385 RESID 148 (Q): CB 30.976 30.976 32.507 -1.531 RESID 148 (Q): H 8.535 8.535 7.879 0.656 RESID 149 (G): N 115.599 115.599 114.116 1.483 RESID 149 (G): C 174.134 174.134 174.011 0.123 RESID 149 (G): CA 45.768 45.768 44.047 1.722 RESID 149 (G): H 8.608 8.608 8.936 -0.328 RESID 150 (E): N 124.732 124.732 125.770 -1.038 RESID 150 (E): HA 4.721 4.721 4.164 0.557 RESID 150 (E): C 179.384 179.384 176.950 2.434 RESID 150 (E): CA 59.995 59.995 57.578 2.417 RESID 150 (E): CB 29.760 29.760 29.947 -0.187 RESID 150 (E): H 9.024 9.024 8.223 0.801 RESID 151 (E): N 115.633 115.633 120.829 -5.196 RESID 151 (E): HA 4.043 4.043 4.091 -0.048 RESID 151 (E): C 177.697 177.697 178.219 -0.522 RESID 151 (E): CA 58.404 58.404 58.707 -0.303 RESID 151 (E): CB 29.827 29.827 29.578 0.249 RESID 151 (E): H 8.902 8.902 8.164 0.738 RESID 152 (T): N 106.824 106.824 109.985 -3.161 RESID 152 (T): HA 4.184 4.184 4.438 -0.254 RESID 152 (T): C 176.317 176.317 173.572 2.745 RESID 152 (T): CA 62.133 62.133 61.924 0.209 RESID 152 (T): CB 68.241 68.241 69.418 -1.177 RESID 152 (T): H 7.669 7.669 7.665 0.004 RESID 153 (G): N 110.862 110.862 109.418 1.444 RESID 153 (G): C 174.396 174.396 172.859 1.537 RESID 153 (G): CA 47.597 47.597 44.822 2.775 RESID 153 (G): H 7.539 7.539 7.871 -0.332 RESID 154 (A): N 130.486 130.486 122.716 7.770 RESID 154 (A): HA 4.467 4.467 4.533 -0.066 RESID 154 (A): C 176.228 176.228 175.782 0.446 RESID 154 (A): CA 52.091 52.091 50.961 1.131 RESID 154 (A): CB 18.354 18.354 20.932 -2.578 RESID 154 (A): H 8.915 8.915 7.766 1.149 RESID 155 (M): N 116.154 116.154 111.570 4.584 RESID 155 (M): HA 5.019 5.019 5.123 -0.104 RESID 155 (M): C 174.578 174.578 174.261 0.317 RESID 155 (M): CA 53.488 53.488 55.166 -1.678 RESID 155 (M): CB 35.188 35.188 36.779 -1.591 RESID 155 (M): H 7.793 7.793 8.606 -0.813 RESID 156 (M): N 119.574 119.574 118.673 0.901 RESID 156 (M): HA 4.528 4.528 4.835 -0.307 RESID 156 (M): C 173.509 173.509 173.345 0.164 RESID 156 (M): CA 54.727 54.727 55.777 -1.050 RESID 156 (M): CB 36.039 36.039 37.236 -1.196 RESID 156 (M): H 8.991 8.991 8.077 0.914 RESID 157 (A): N 127.350 127.350 128.727 -1.377 RESID 157 (A): HA 5.711 5.711 4.619 1.092 RESID 157 (A): C 175.971 175.971 175.217 0.754 RESID 157 (A): CA 49.602 49.602 51.181 -1.579 RESID 157 (A): CB 22.267 22.267 19.134 3.133 RESID 157 (A): H 8.609 8.609 8.523 0.086 RESID 158 (A): N 121.831 121.831 126.128 -4.297 RESID 158 (A): HA 5.568 5.568 4.706 0.862 RESID 158 (A): C 174.008 174.008 176.204 -2.196 RESID 158 (A): CA 50.330 50.330 50.311 0.019 RESID 158 (A): CB 25.748 25.748 22.102 3.646 RESID 158 (A): H 9.146 9.146 8.798 0.348 RESID 159 (G): N 116.463 116.463 107.648 8.815 RESID 159 (G): CA 43.460 43.460 44.348 -0.888 RESID 159 (G): H 7.337 7.337 8.370 -1.033 RESID 160 (P): HA 4.418 4.418 5.240 -0.822 RESID 160 (P): C 173.574 173.574 175.510 -1.936 RESID 160 (P): CA 63.134 63.134 61.781 1.353 RESID 160 (P): CB 35.776 35.776 33.905 1.871 RESID 161 (L): N 113.660 113.660 115.843 -2.183 RESID 161 (L): HA 4.724 4.724 4.749 -0.025 RESID 161 (L): CA 52.278 52.278 52.998 -0.720 RESID 161 (L): CB 40.273 40.273 44.773 -4.500 RESID 161 (L): H 6.743 6.743 8.487 -1.744 RESID 162 (I): N 119.348 119.348 121.538 -2.190 RESID 162 (I): HA 4.512 4.512 4.592 -0.080 RESID 162 (I): C 176.631 176.631 175.222 1.409 RESID 162 (I): CA 61.178 61.178 60.107 1.071 RESID 162 (I): CB 42.176 42.176 40.628 1.548 RESID 162 (I): H 7.631 7.631 9.012 -1.381 RESID 163 (I): N 131.372 131.372 127.326 4.046 RESID 163 (I): HA 4.968 4.968 4.639 0.329 RESID 163 (I): C 175.136 175.136 174.996 0.140 RESID 163 (I): CA 60.075 60.075 60.023 0.052 RESID 163 (I): CB 39.666 39.666 39.215 0.451 RESID 163 (I): H 9.319 9.319 8.083 1.236 RESID 164 (T): N 124.446 124.446 124.389 0.057 RESID 164 (T): HA 5.149 5.149 4.379 0.770 RESID 164 (T): CA 61.885 61.885 62.129 -0.244 RESID 164 (T): CB 70.159 70.159 69.168 0.991 RESID 164 (T): H 9.732 9.732 8.732 1.000 RESID 165 (V): N 121.295 121.295 129.378 -8.083 RESID 165 (V): HA 4.830 4.830 4.634 0.196 RESID 165 (V): C 174.200 174.200 175.251 -1.051 RESID 165 (V): CA 61.008 61.008 60.651 0.357 RESID 165 (V): CB 33.635 33.635 30.707 2.928 RESID 165 (V): H 8.629 8.629 8.014 0.615 RESID 166 (T): N 121.980 121.980 123.959 -1.979 RESID 166 (T): HA 5.381 5.381 4.776 0.605 RESID 166 (T): CA 57.194 57.194 59.615 -2.421 RESID 166 (T): CB 66.403 66.403 70.064 -3.661 RESID 166 (T): H 9.533 9.533 8.871 0.662 RESID 167 (P): HA 4.276 4.276 4.575 -0.299 RESID 167 (P): C 176.397 176.397 176.127 0.270 RESID 167 (P): CA 57.079 57.079 62.448 -5.369 RESID 167 (P): CB 33.883 33.883 33.042 0.841 RESID 168 (N): N 118.434 118.434 115.287 3.147 RESID 168 (N): HA 4.524 4.524 4.747 -0.223 RESID 168 (N): C 175.354 175.354 175.584 -0.230 RESID 168 (N): CA 55.236 55.236 52.829 2.407 RESID 168 (N): CB 38.576 38.576 40.108 -1.532 RESID 168 (N): H 7.939 7.939 8.431 -0.491 RESID 169 (T): N 111.639 111.639 115.619 -3.980 RESID 169 (T): HA 4.347 4.347 4.249 0.098 RESID 169 (T): C 173.008 173.008 174.835 -1.827 RESID 169 (T): CA 60.692 60.692 62.792 -2.100 RESID 169 (T): CB 70.435 70.435 69.730 0.705 RESID 169 (T): H 7.781 7.781 7.306 0.475 RESID 170 (A): N 124.543 124.543 128.704 -4.161 RESID 170 (A): HA 4.294 4.294 4.288 0.006 RESID 170 (A): C 178.037 178.037 177.345 0.692 RESID 170 (A): CA 52.970 52.970 53.657 -0.687 RESID 170 (A): CB 19.011 19.011 19.852 -0.841 RESID 170 (A): H 8.194 8.194 8.626 -0.432 RESID 171 (I): N 120.451 120.451 116.763 3.688 RESID 171 (I): HA 4.712 4.712 4.390 0.322 RESID 171 (I): C 174.085 174.085 174.867 -0.782 RESID 171 (I): CA 63.949 63.949 60.217 3.732 RESID 171 (I): CB 45.525 45.525 41.213 4.312 RESID 171 (I): H 8.266 8.266 7.346 0.920 RESID 172 (S): N 117.420 117.420 119.114 -1.694 RESID 172 (S): HA 5.480 5.480 4.869 0.611 RESID 172 (S): C 176.221 176.221 173.468 2.753 RESID 172 (S): CA 58.100 58.100 57.136 0.964 RESID 172 (S): CB 65.095 65.095 63.830 1.265 RESID 172 (S): H 8.027 8.027 8.829 -0.802 RESID 173 (D): N 121.622 121.622 122.627 -1.005 RESID 173 (D): HA 4.787 4.787 4.729 0.058 RESID 173 (D): C 178.117 178.117 175.757 2.360 RESID 173 (D): CA 52.061 52.061 53.465 -1.404 RESID 173 (D): CB 41.583 41.583 42.193 -0.610 RESID 173 (D): H 8.842 8.842 7.953 0.889 RESID 174 (I): N 116.648 116.648 119.878 -3.230 RESID 174 (I): HA 4.340 4.340 4.070 0.270 RESID 174 (I): C 177.125 177.125 174.560 2.565 RESID 174 (I): CA 63.363 63.363 60.890 2.473 RESID 174 (I): CB 39.312 39.312 37.480 1.832 RESID 174 (I): H 8.319 8.319 7.801 0.518 RESID 175 (F): N 119.189 119.189 117.666 1.523 RESID 175 (F): C 179.928 179.928 175.526 4.402 RESID 175 (F): CA 55.478 55.478 56.567 -1.089 RESID 175 (F): CB 42.168 42.168 39.332 2.836 RESID 175 (F): H 8.502 8.502 7.270 1.232 RESID 176 (N): N 121.281 121.281 118.964 2.317 RESID 176 (N): C 178.224 178.224 177.152 1.072 RESID 176 (N): CA 55.110 55.110 54.354 0.756 RESID 176 (N): H 7.144 7.144 8.471 -1.327 RESID 177 (T): N 121.163 121.163 117.692 3.471 RESID 177 (T): HA 5.213 5.213 4.104 1.109 RESID 177 (T): CA 66.827 66.827 64.064 2.763 RESID 177 (T): CB 73.361 73.361 69.088 4.273 RESID 177 (T): H 8.365 8.365 8.838 -0.473 RESID 178 (K): N 123.684 123.684 116.956 6.728 RESID 178 (K): HA 5.585 5.585 4.110 1.475 RESID 178 (K): C 177.062 177.062 175.666 1.396 RESID 178 (K): CA 62.518 62.518 56.825 5.693 RESID 178 (K): CB 32.334 32.334 30.043 2.291 RESID 178 (K): H 8.835 8.835 7.991 0.844 RESID 179 (D): N 123.297 123.297 119.896 3.401 RESID 179 (D): HA 4.717 4.717 4.425 0.292 RESID 179 (D): C 177.961 177.961 176.114 1.847 RESID 179 (D): CA 55.496 55.496 56.552 -1.056 RESID 179 (D): CB 42.182 42.182 41.249 0.933 RESID 179 (D): H 8.516 8.516 8.850 -0.334 RESID 180 (W): N 106.653 106.653 117.126 -10.473 RESID 180 (W): HA 4.410 4.410 4.721 -0.311 RESID 180 (W): CA 58.139 58.139 55.640 2.499 RESID 180 (W): CB 42.171 42.171 29.404 12.767 RESID 180 (W): H 8.328 8.328 7.871 0.457 RESID 181 (R): N 110.386 110.386 121.168 -10.782 RESID 181 (R): HA 4.540 4.540 3.830 0.710 RESID 181 (R): CA 62.958 62.958 55.918 7.040 RESID 181 (R): H 8.524 8.524 7.399 1.125 RESID 182 (L): N 118.093 118.093 121.538 -3.445 RESID 182 (L): C 173.981 173.981 175.974 -1.993 RESID 182 (L): CA 59.285 59.285 53.570 5.715 RESID 182 (L): CB 45.424 45.424 45.493 -0.069 RESID 182 (L): H 7.671 7.671 8.052 -0.381 RESID 183 (T): N 106.754 106.754 115.260 -8.506 RESID 183 (T): HA 4.241 4.241 4.588 -0.347 RESID 183 (T): C 172.066 172.066 172.057 0.009 RESID 183 (T): CA 58.065 58.065 62.109 -4.044 RESID 183 (T): CB 70.063 70.063 71.124 -1.061 RESID 183 (T): H 8.113 8.113 8.201 -0.088 RESID 184 (L): N 123.057 123.057 126.724 -3.667 RESID 184 (L): HA 5.413 5.413 4.818 0.595 RESID 184 (L): C 174.350 174.350 173.825 0.525 RESID 184 (L): CA 53.992 53.992 53.615 0.377 RESID 184 (L): CB 39.265 39.265 45.054 -5.789 RESID 184 (L): H 9.398 9.398 9.125 0.273 RESID 185 (Q): N 117.632 117.632 122.825 -5.193 RESID 185 (Q): HA 4.717 4.717 5.167 -0.450 RESID 185 (Q): CA 55.483 55.483 53.283 2.200 RESID 185 (Q): CB 30.669 30.669 33.075 -2.406 RESID 185 (Q): H 8.167 8.167 8.052 0.115 RESID 186 (K): HA 5.090 5.090 4.569 0.521 RESID 186 (K): C 175.550 175.550 174.270 1.280 RESID 186 (K): CA 63.594 63.594 55.992 7.602 RESID 186 (K): CB 34.457 34.457 34.853 -0.396 RESID 186 (K): H 8.417 8.417 8.331 0.086 RESID 187 (E): N 118.780 118.780 119.662 -0.882 RESID 187 (E): HA 4.460 4.460 4.667 -0.207 RESID 187 (E): CA 58.148 58.148 55.638 2.510 RESID 187 (E): CB 34.281 34.281 32.667 1.614 RESID 187 (E): H 7.519 7.519 8.358 -0.839 RESID 188 (E): N 111.844 111.844 127.441 -15.597 RESID 188 (E): H 7.408 7.408 8.375 -0.967 RESID 189 (I): N 118.535 118.535 123.981 -5.446 RESID 189 (I): HA 4.534 4.534 4.961 -0.427 RESID 189 (I): C 176.173 176.173 174.979 1.194 RESID 189 (I): CA 57.599 57.599 59.616 -2.017 RESID 189 (I): CB 45.492 45.492 38.540 6.952 RESID 189 (I): H 7.324 7.324 7.950 -0.626 RESID 190 (T): N 104.686 104.686 123.662 -18.976 RESID 190 (T): HA 4.034 4.034 4.714 -0.680 RESID 190 (T): C 173.997 173.997 173.162 0.835 RESID 190 (T): CA 62.277 62.277 62.078 0.199 RESID 190 (T): CB 72.017 72.017 71.481 0.536 RESID 190 (T): H 6.776 6.776 9.235 -2.459 RESID 191 (I): N 128.396 128.396 127.890 0.506 RESID 191 (I): HA 5.032 5.032 4.233 0.799 RESID 191 (I): C 174.411 174.411 174.942 -0.531 RESID 191 (I): CA 59.216 59.216 59.911 -0.695 RESID 191 (I): CB 40.566 40.566 38.162 2.404 RESID 191 (I): H 9.473 9.473 9.111 0.362 RESID 192 (G): N 115.274 115.274 115.151 0.123 RESID 192 (G): C 172.887 172.887 172.267 0.620 RESID 192 (G): CA 44.080 44.080 44.320 -0.240 RESID 192 (G): H 9.523 9.523 8.265 1.258 RESID 193 (V): N 122.189 122.189 116.990 5.199 RESID 193 (V): HA 5.010 5.010 4.589 0.421 RESID 193 (V): C 174.625 174.625 173.656 0.969 RESID 193 (V): CA 61.249 61.249 60.882 0.367 RESID 193 (V): CB 34.874 34.874 31.761 3.113 RESID 193 (V): H 8.716 8.716 7.667 1.049 RESID 194 (K): N 124.417 124.417 124.004 0.413 RESID 194 (K): HA 5.139 5.139 4.646 0.493 RESID 194 (K): C 174.921 174.921 174.949 -0.028 RESID 194 (K): CA 53.674 53.674 55.083 -1.409 RESID 194 (K): CB 37.630 37.630 33.383 4.247 RESID 194 (K): H 8.227 8.227 7.725 0.502 RESID 195 (G): N 106.816 106.816 108.378 -1.562 RESID 195 (G): C 172.517 172.517 173.732 -1.215 RESID 195 (G): CA 46.547 46.547 44.005 2.542 RESID 195 (G): H 8.113 8.113 8.367 -0.254 RESID 196 (F): N 113.526 113.526 118.684 -5.158 RESID 196 (F): HA 4.777 4.777 4.175 0.602 RESID 196 (F): C 175.137 175.137 174.499 0.638 RESID 196 (F): CA 57.137 57.137 56.678 0.459 RESID 196 (F): CB 41.190 41.190 37.483 3.707 RESID 196 (F): H 7.657 7.657 7.292 0.365 RESID 197 (Q): N 122.439 122.439 124.879 -2.440 RESID 197 (Q): HA 4.164 4.164 4.616 -0.452 RESID 197 (Q): C 178.144 178.144 175.558 2.586 RESID 197 (Q): CA 58.311 58.311 57.018 1.293 RESID 197 (Q): CB 29.233 29.233 31.869 -2.636 RESID 197 (Q): H 8.346 8.346 8.490 -0.144 RESID 198 (V): N 118.821 118.821 117.697 1.124 RESID 198 (V): HA 3.867 3.867 4.296 -0.429 RESID 198 (V): C 175.200 175.200 174.277 0.923 RESID 198 (V): CA 57.801 57.801 61.555 -3.754 RESID 198 (V): H 8.009 8.009 7.976 0.033 RESID 199 (V): N 109.916 109.916 119.000 -9.084 RESID 199 (V): HA 5.777 5.777 3.981 1.796 RESID 199 (V): C 175.785 175.785 176.023 -0.238 RESID 199 (V): CA 58.674 58.674 63.641 -4.967 RESID 199 (V): CB 36.651 36.651 29.230 7.421 RESID 199 (V): H 8.739 8.739 8.170 0.569 RESID 200 (T): N 116.695 116.695 116.761 -0.066 RESID 200 (T): HA 5.221 5.221 4.602 0.619 RESID 200 (T): CA 58.077 58.077 59.635 -1.558 RESID 200 (T): CB 72.487 72.487 70.891 1.596 RESID 200 (T): H 8.426 8.426 7.954 0.472 RESID 201 (P): HA 4.159 4.159 4.581 -0.422 RESID 201 (P): C 177.755 177.755 177.665 0.090 RESID 201 (P): CA 63.880 63.880 63.309 0.571 RESID 201 (P): CB 32.499 32.499 31.194 1.305 RESID 202 (L): N 123.134 123.134 122.358 0.776 RESID 202 (L): HA 4.720 4.720 4.673 0.047 RESID 202 (L): C 177.622 177.622 176.505 1.117 RESID 202 (L): CA 55.446 55.446 53.277 2.169 RESID 202 (L): CB 41.032 41.032 39.213 1.819 RESID 202 (L): H 8.149 8.149 7.757 0.392 N HA C CA CB H RESID 3 (I): -1.040 0.217 -0.344 -2.151 -0.023 0.113 RESID 4 (E): 6.963 0.206 -0.835 -1.570 3.442 0.199 RESID 5 (I): 2.366 -0.124 3.386 0.133 -0.241 0.797 RESID 6 (Y): -9.486 -0.815 ----- 3.789 ----- -0.950 RESID 7 (P): ----- 0.175 -2.863 -8.273 2.879 ----- RESID 8 (D): -0.283 0.224 -0.424 -2.591 -1.108 -0.286 RESID 9 (D): 8.313 -0.221 1.641 1.955 -1.939 0.294 RESID 10 (G): 0.872 ----- 1.978 0.104 ----- 0.581 RESID 11 (N): 1.385 -0.426 1.107 0.883 -3.428 0.497 RESID 12 (T): 6.541 1.039 -3.545 -4.718 2.530 0.513 RESID 13 (L): -11.528 0.372 ----- 3.058 ----- -0.503 RESID 14 (P): ----- -0.393 -1.957 -4.006 3.877 ----- RESID 15 (Y): -3.816 0.301 -1.593 -0.849 0.548 0.306 RESID 16 (Q): 10.373 1.434 -0.270 3.780 -0.369 -0.430 RESID 17 (V): 2.047 -0.668 -1.092 1.723 -0.945 0.191 RESID 18 (F): -1.657 0.212 2.585 -2.396 2.328 0.271 RESID 19 (L): 0.419 -0.282 1.455 2.987 1.287 0.114 RESID 20 (N): 9.426 -0.138 -1.406 1.155 -0.808 0.309 RESID 21 (L): 5.954 0.468 1.284 0.201 -2.688 0.993 RESID 22 (E): 5.676 0.091 1.104 1.427 0.514 -0.314 RESID 23 (N): -4.169 -0.046 0.798 -1.179 -2.235 0.445 RESID 24 (E): 0.671 -0.531 1.164 1.120 -2.324 -0.190 RESID 25 (H): 3.756 -0.431 1.624 2.879 -2.533 0.809 RESID 26 (Y): -3.780 0.445 -1.623 0.761 0.937 -0.750 RESID 27 (Y): 0.922 -0.116 1.183 2.582 0.603 -0.028 RESID 28 (A): 3.789 -0.462 2.892 3.618 -2.833 0.569 RESID 29 (Q): 0.559 -0.212 0.329 1.304 -0.676 0.099 RESID 30 (A): 2.715 -0.088 1.199 1.771 1.802 -0.027 RESID 31 (I): -2.066 -0.412 0.876 -1.489 -2.425 0.426 RESID 32 (Q): 1.836 -0.157 1.545 0.986 -0.613 -0.147 RESID 33 (L): 9.516 -0.677 0.088 4.816 1.802 0.245 RESID 34 (A): -6.956 -0.977 1.171 -1.381 -1.031 0.226 RESID 35 (Q): 0.407 -0.371 0.475 0.017 0.122 -0.209 RESID 36 (L): 2.637 -0.490 -0.611 0.941 -0.234 -0.205 RESID 37 (F): -9.039 0.491 -0.961 -2.517 -0.941 -2.488 RESID 38 (A): -0.119 -0.437 -0.128 1.596 1.871 -1.211 RESID 39 (H): -6.769 0.034 -0.706 -3.540 -4.252 1.052 RESID 40 (E): 4.506 0.367 -1.083 -2.404 -3.865 0.027 RESID 41 (V): -4.112 0.903 -0.359 -1.154 2.886 0.396 RESID 42 (D): 0.151 -0.436 -0.296 2.068 -2.141 0.939 RESID 43 (D): 0.641 0.016 0.542 -3.949 0.619 -0.375 RESID 44 (N): -0.279 0.353 -0.253 -2.177 0.151 0.506 RESID 45 (G): 2.860 ----- 0.918 0.862 ----- -0.027 RESID 46 (Q): 2.657 -0.128 1.086 0.779 -0.675 0.660 RESID 47 (L): -6.723 0.834 -1.339 0.960 0.458 0.366 RESID 48 (D): 0.859 0.180 -0.058 -0.555 0.122 0.975 RESID 49 (L): -1.422 -0.273 1.009 1.871 1.498 0.199 RESID 50 (A): -1.142 -0.075 3.237 0.944 -1.442 -0.404 RESID 51 (K): 2.278 -0.504 1.624 2.302 -0.055 0.063 RESID 52 (A): -0.174 0.027 -0.555 1.968 -0.841 0.457 RESID 53 (L): 1.648 0.224 1.473 0.727 -0.286 0.966 RESID 54 (K): 0.838 -0.148 0.499 1.007 -0.230 -0.497 RESID 55 (K): -0.161 0.002 0.320 -0.990 -0.678 0.239 RESID 56 (A): -0.202 -0.390 0.142 0.741 -0.154 0.202 RESID 57 (Q): -2.371 -0.260 -0.050 0.600 0.303 0.472 RESID 58 (A): -1.415 -0.161 0.331 0.767 -0.373 -0.106 RESID 59 (Q): -0.090 0.353 ----- -2.866 -0.224 0.148 RESID 60 (P): ----- 0.244 0.332 -0.967 -0.054 ----- RESID 61 (D): -1.238 0.016 -0.419 -1.379 -2.045 0.125 RESID 62 (L): -0.428 0.717 0.775 -0.474 0.355 -0.185 RESID 63 (A): 5.520 -0.203 0.846 0.783 -0.015 0.788 RESID 64 (I): 6.827 0.471 1.431 -1.258 1.089 0.537 RESID 65 (I): -2.472 0.202 -0.867 -1.104 1.418 0.567 RESID 66 (A): -1.894 -0.165 -0.295 0.915 0.973 -0.413 RESID 67 (T): 8.453 -0.427 3.604 -0.563 -5.889 -0.318 RESID 68 (N): 5.533 -0.961 2.859 3.315 2.206 -0.562 RESID 69 (N): 0.218 0.050 -1.001 1.305 -3.363 -0.595 RESID 70 (M): 5.011 -0.189 1.259 0.287 -0.383 0.260 RESID 71 (T): 5.057 0.617 0.022 0.918 1.810 0.025 RESID 72 (L): 0.432 -0.028 -0.348 0.430 -0.316 0.452 RESID 73 (K): 1.285 0.810 -1.592 1.121 6.430 0.169 RESID 74 (K): 2.239 -0.372 -0.800 0.994 0.441 -0.462 RESID 75 (S): 2.149 0.326 1.138 -0.804 -0.623 -0.182 RESID 76 (F): -8.734 0.135 4.209 -0.695 1.723 -1.145 RESID 77 (S): -1.109 0.149 0.707 2.610 -0.789 0.586 RESID 78 (T): -8.509 0.044 -0.808 -2.005 2.994 -0.602 RESID 79 (L): -1.119 0.693 0.098 0.577 0.588 -0.122 RESID 80 (S): -3.544 -0.033 -1.380 -3.903 -0.735 -0.463 RESID 81 (A): -1.718 0.216 -3.108 -0.132 2.937 1.154 RESID 82 (L): 4.890 0.788 -6.513 -6.072 1.860 1.479 RESID 83 (T): 10.091 -0.068 1.167 -9.109 ----- 0.649 RESID 84 (T): -2.545 -0.170 -0.241 -0.691 -0.020 0.079 RESID 85 (T): 1.522 -0.225 -0.029 2.191 -0.117 0.042 RESID 86 (L): -2.198 0.043 0.595 1.225 ----- -0.098 RESID 87 (S): 0.681 0.279 0.845 -2.266 0.759 0.676 RESID 88 (E): -8.482 0.294 -1.650 -1.150 -1.399 0.640 RESID 89 (Q): 6.486 0.420 -1.915 -1.624 1.397 0.161 RESID 90 (L): -1.253 0.352 -0.852 -0.930 -0.280 -0.060 RESID 91 (K): 1.700 0.517 -3.414 -2.016 2.113 0.693 RESID 92 (I): 1.284 0.214 0.039 2.129 11.868 -0.122 RESID 93 (E): -10.706 0.555 0.838 -1.121 -4.525 -1.535 RESID 94 (G): 3.717 ----- -0.878 0.566 ----- 0.576 RESID 95 (V): -3.315 0.042 2.341 2.227 2.999 0.156 RESID 96 (L): -2.462 0.247 0.091 -0.785 0.065 1.035 RESID 97 (G): 4.894 ----- -0.274 1.200 ----- 0.360 RESID 98 (I): -4.340 0.118 -0.391 -4.422 -1.787 0.328 RESID 99 (S): -5.035 -0.145 -0.395 0.111 -0.097 0.459 RESID 100 (Q): -0.956 0.843 1.015 -1.677 2.175 -0.114 RESID 101 (D): -7.848 -0.878 3.571 2.307 -3.067 -0.157 RESID 102 (T): 8.785 0.394 2.329 -2.889 -3.814 -0.427 RESID 103 (Y): 1.956 -0.027 -1.108 -2.241 0.233 0.379 RESID 104 (I): 3.097 0.234 -3.154 -4.603 3.708 0.510 RESID 105 (Q): 3.998 ----- 3.412 -1.567 1.283 -1.067 RESID 106 (N): 0.406 -0.315 1.687 3.529 3.164 -0.530 RESID 107 (I): -3.375 -0.211 0.124 0.607 -4.688 0.521 RESID 108 (L): 1.146 0.370 -3.010 -0.500 0.767 -0.057 RESID 109 (S): 14.783 0.487 1.784 -3.773 1.383 0.316 RESID 110 (H): 1.085 -0.225 -3.643 ----- ----- 0.333 RESID 111 (A): 1.748 -0.043 -2.434 1.164 0.479 0.807 RESID 112 (F): 6.469 ----- 2.296 2.595 1.901 0.982 RESID 113 (C): 1.238 -0.129 4.190 -5.309 3.274 0.395 RESID 114 (D): -2.790 0.275 3.170 -1.011 ----- -0.608 RESID 115 (L): -6.098 0.295 ----- 1.898 -4.500 -0.063 RESID 116 (E): ----- 0.113 2.585 1.465 -4.845 ----- RESID 117 (T): 0.311 -0.377 ----- 3.490 1.420 0.465 RESID 119 (K): ----- ----- -0.385 -1.618 ----- ----- RESID 120 (D): -4.897 1.417 -1.629 -4.203 ----- -0.267 RESID 121 (K): 7.408 1.212 ----- 6.598 ----- 1.739 RESID 122 (P): ----- ----- -1.888 2.944 -4.640 ----- RESID 123 (W): 3.761 0.713 ----- -1.212 2.328 0.853 RESID 124 (F): ----- ----- -0.512 3.287 0.515 ----- RESID 125 (H): -2.216 -0.263 1.761 -0.542 0.397 0.189 RESID 126 (I): -2.225 0.362 0.312 1.055 2.085 1.326 RESID 127 (N): 5.657 -0.120 -0.711 1.046 -2.497 0.543 RESID 128 (A): 2.048 0.461 0.704 -0.243 1.067 -0.176 RESID 129 (Q): 4.365 0.000 ----- 0.400 -0.728 0.222 RESID 130 (P): ----- ----- 0.915 -0.359 0.001 ----- RESID 131 (D): -3.710 -0.169 0.416 -0.889 -1.735 -0.049 RESID 132 (A): 1.010 -0.068 1.121 0.299 1.304 -0.080 RESID 133 (G): 2.210 ----- 1.579 -0.855 ----- 0.426 RESID 134 (H): -1.198 -0.317 1.076 1.256 -1.484 -0.043 RESID 135 (S): 0.583 -0.437 1.051 2.412 -3.455 0.691 RESID 136 (V): 3.031 0.158 1.380 0.818 ----- -0.005 RESID 137 (T): 0.456 -1.075 -1.340 2.514 -1.583 0.384 RESID 138 (S): -9.186 0.357 -0.818 -0.804 0.419 0.696 RESID 139 (Y): 2.841 0.794 3.000 -0.121 -2.577 1.203 RESID 140 (S): -1.578 -0.616 6.283 1.505 2.632 0.938 RESID 141 (Y): -0.482 -0.770 1.734 -3.303 2.183 1.227 RESID 142 (S): 6.727 -0.117 4.276 4.464 0.931 0.477 RESID 143 (L): -0.506 0.864 3.830 2.639 -2.989 0.480 RESID 144 (F): -4.882 -0.640 1.664 1.266 4.428 0.590 RESID 145 (I): -10.725 -1.514 9.845 4.494 -5.074 -1.286 RESID 146 (V): 0.610 0.404 1.447 -1.998 -1.096 1.257 RESID 147 (S): 5.000 0.180 4.522 2.322 1.284 -0.219 RESID 148 (Q): -5.505 0.761 0.036 1.385 -1.531 0.656 RESID 149 (G): 1.483 ----- 0.123 1.722 ----- -0.328 RESID 150 (E): -1.038 0.557 2.434 2.417 -0.187 0.801 RESID 151 (E): -5.196 -0.048 -0.522 -0.303 0.249 0.738 RESID 152 (T): -3.161 -0.254 2.745 0.209 -1.177 0.004 RESID 153 (G): 1.444 ----- 1.537 2.775 ----- -0.332 RESID 154 (A): 7.770 -0.066 0.446 1.131 -2.578 1.149 RESID 155 (M): 4.584 -0.104 0.317 -1.678 -1.591 -0.813 RESID 156 (M): 0.901 -0.307 0.164 -1.050 -1.196 0.914 RESID 157 (A): -1.377 1.092 0.754 -1.579 3.133 0.086 RESID 158 (A): -4.297 0.862 -2.196 0.019 3.646 0.348 RESID 159 (G): 8.815 ----- ----- -0.888 ----- -1.033 RESID 160 (P): ----- -0.822 -1.936 1.353 1.871 ----- RESID 161 (L): -2.183 -0.025 ----- -0.720 -4.500 -1.744 RESID 162 (I): -2.190 -0.080 1.409 1.071 1.548 -1.381 RESID 163 (I): 4.046 0.329 0.140 0.052 0.451 1.236 RESID 164 (T): 0.057 0.770 ----- -0.244 0.991 1.000 RESID 165 (V): -8.083 0.196 -1.051 0.357 2.928 0.615 RESID 166 (T): -1.979 0.605 ----- -2.421 -3.661 0.662 RESID 167 (P): ----- -0.299 0.270 -5.369 0.841 ----- RESID 168 (N): 3.147 -0.223 -0.230 2.407 -1.532 -0.491 RESID 169 (T): -3.980 0.098 -1.827 -2.100 0.705 0.475 RESID 170 (A): -4.161 0.006 0.692 -0.687 -0.841 -0.432 RESID 171 (I): 3.688 0.322 -0.782 3.732 4.312 0.920 RESID 172 (S): -1.694 0.611 2.753 0.964 1.265 -0.802 RESID 173 (D): -1.005 0.058 2.360 -1.404 -0.610 0.889 RESID 174 (I): -3.230 0.270 2.565 2.473 1.832 0.518 RESID 175 (F): 1.523 ----- 4.402 -1.089 2.836 1.232 RESID 176 (N): 2.317 ----- 1.072 0.756 ----- -1.327 RESID 177 (T): 3.471 1.109 ----- 2.763 4.273 -0.473 RESID 178 (K): 6.728 1.475 1.396 5.693 2.291 0.844 RESID 179 (D): 3.401 0.292 1.847 -1.056 0.933 -0.334 RESID 180 (W): -10.473 -0.311 ----- 2.499 12.767 0.457 RESID 181 (R): -10.782 0.710 ----- 7.040 ----- 1.125 RESID 182 (L): -3.445 ----- -1.993 5.715 -0.069 -0.381 RESID 183 (T): -8.506 -0.347 0.009 -4.044 -1.061 -0.088 RESID 184 (L): -3.667 0.595 0.525 0.377 -5.789 0.273 RESID 185 (Q): -5.193 -0.450 ----- 2.200 -2.406 0.115 RESID 186 (K): ----- 0.521 1.280 7.602 -0.396 0.086 RESID 187 (E): -0.882 -0.207 ----- 2.510 1.614 -0.839 RESID 188 (E): -15.597 ----- ----- ----- ----- -0.967 RESID 189 (I): -5.446 -0.427 1.194 -2.017 6.952 -0.626 RESID 190 (T): -18.976 -0.680 0.835 0.199 0.536 -2.459 RESID 191 (I): 0.506 0.799 -0.531 -0.695 2.404 0.362 RESID 192 (G): 0.123 ----- 0.620 -0.240 ----- 1.258 RESID 193 (V): 5.199 0.421 0.969 0.367 3.113 1.049 RESID 194 (K): 0.413 0.493 -0.028 -1.409 4.247 0.502 RESID 195 (G): -1.562 ----- -1.215 2.542 ----- -0.254 RESID 196 (F): -5.158 0.602 0.638 0.459 3.707 0.365 RESID 197 (Q): -2.440 -0.452 2.586 1.293 -2.636 -0.144 RESID 198 (V): 1.124 -0.429 0.923 -3.754 ----- 0.033 RESID 199 (V): -9.084 1.796 -0.238 -4.967 7.421 0.569 RESID 200 (T): -0.066 0.619 ----- -1.558 1.596 0.472 RESID 201 (P): ----- -0.422 0.090 0.571 1.305 ----- RESID 202 (L): 0.776 0.047 1.117 2.169 1.819 0.392 DATA CS_STAT_INFO N RMS: 5.002 ppm Count: 188 Average Difference: 0.193 +/- 5.012 ppm DATA CS_STAT_INFO HA RMS: 0.520 ppm Count: 200 Average Difference: -0.078 +/- 0.515 ppm DATA CS_STAT_INFO C RMS: 1.950 ppm Count: 181 Average Difference: -0.501 +/- 1.890 ppm DATA CS_STAT_INFO CA RMS: 2.501 ppm Count: 198 Average Difference: -0.156 +/- 2.502 ppm DATA CS_STAT_INFO CB RMS: 2.701 ppm Count: 176 Average Difference: -0.294 +/- 2.693 ppm DATA CS_STAT_INFO HN RMS: 0.693 ppm Count: 189 Average Difference: -0.153 +/- 0.677 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 2 (S): N 110.845 110.845 113.822 -2.977 RESID 2 (S): HA 4.699 4.699 4.685 0.014 RESID 2 (S): C 173.682 173.682 172.714 0.968 RESID 2 (S): CA 58.139 58.139 57.933 0.206 RESID 2 (S): CB 64.156 64.156 63.763 0.393 RESID 2 (S): H 8.128 8.128 8.301 -0.173 RESID 3 (I): N 121.740 121.740 122.407 -0.667 RESID 3 (I): HA 4.472 4.472 4.164 0.308 RESID 3 (I): C 175.412 175.412 175.231 0.181 RESID 3 (I): CA 60.092 60.092 62.402 -2.310 RESID 3 (I): CB 38.674 38.674 38.532 0.141 RESID 3 (I): H 7.989 7.989 8.190 -0.201 RESID 4 (E): N 125.919 125.919 118.653 7.266 RESID 4 (E): HA 4.536 4.536 4.304 0.232 RESID 4 (E): C 174.727 174.727 175.507 -0.780 RESID 4 (E): CA 55.310 55.310 56.830 -1.520 RESID 4 (E): CB 32.012 32.012 28.643 3.369 RESID 4 (E): H 8.470 8.470 8.278 0.192 RESID 5 (I): N 123.008 123.008 120.003 3.005 RESID 5 (I): HA 4.380 4.380 4.494 -0.114 RESID 5 (I): C 178.551 178.551 175.164 3.387 RESID 5 (I): CA 59.914 59.914 59.684 0.230 RESID 5 (I): CB 39.507 39.507 39.772 -0.265 RESID 5 (I): H 8.222 8.222 7.302 0.920 RESID 6 (Y): N 109.451 109.451 119.905 -10.454 RESID 6 (Y): HA 4.147 4.147 4.982 -0.835 RESID 6 (Y): CA 63.733 63.733 60.050 3.683 RESID 6 (Y): H 7.513 7.513 8.530 -1.018 RESID 7 (P): HA 4.299 4.299 4.335 -0.036 RESID 7 (P): C 174.342 174.342 175.830 -1.488 RESID 7 (P): CA 56.962 56.962 64.567 -7.605 RESID 7 (P): CB 34.507 34.507 30.245 4.262 RESID 8 (D): N 117.358 117.358 120.437 -3.079 RESID 8 (D): HA 4.704 4.704 4.485 0.219 RESID 8 (D): C 176.579 176.579 175.081 1.498 RESID 8 (D): CA 53.354 53.354 54.391 -1.037 RESID 8 (D): CB 40.121 40.121 41.540 -1.419 RESID 8 (D): H 7.904 7.904 8.328 -0.424 RESID 9 (D): N 121.829 121.829 117.606 4.223 RESID 9 (D): HA 4.323 4.323 4.567 -0.244 RESID 9 (D): C 177.323 177.323 174.958 2.365 RESID 9 (D): CA 56.284 56.284 54.686 1.598 RESID 9 (D): CB 40.717 40.717 42.310 -1.593 RESID 9 (D): H 8.196 8.196 8.007 0.189 RESID 10 (G): N 107.549 107.549 107.520 0.029 RESID 10 (G): C 174.186 174.186 172.196 1.990 RESID 10 (G): CA 45.278 45.278 44.987 0.291 RESID 10 (G): H 8.569 8.569 8.047 0.522 RESID 11 (N): N 118.906 118.906 117.562 1.344 RESID 11 (N): HA 4.500 4.500 4.826 -0.326 RESID 11 (N): C 174.569 174.569 173.175 1.394 RESID 11 (N): CA 53.962 53.962 53.405 0.557 RESID 11 (N): CB 37.494 37.494 39.654 -2.160 RESID 11 (N): H 8.401 8.401 7.907 0.494 RESID 12 (T): N 123.337 123.337 117.019 6.318 RESID 12 (T): HA 5.372 5.372 4.321 1.051 RESID 12 (T): C 169.440 169.440 172.683 -3.243 RESID 12 (T): CA 57.228 57.228 62.193 -4.965 RESID 12 (T): CB 72.050 72.050 69.497 2.553 RESID 12 (T): H 8.924 8.924 8.297 0.627 RESID 13 (L): N 113.368 113.368 125.286 -11.918 RESID 13 (L): HA 4.728 4.728 4.391 0.337 RESID 13 (L): CA 58.007 58.007 54.804 3.203 RESID 13 (L): H 7.287 7.287 7.691 -0.404 RESID 14 (P): HA 4.007 4.007 4.354 -0.347 RESID 14 (P): C 174.250 174.250 176.232 -1.982 RESID 14 (P): CA 59.901 59.901 64.611 -4.710 RESID 14 (P): CB 35.910 35.910 31.751 4.159 RESID 15 (Y): N 113.244 113.244 116.783 -3.539 RESID 15 (Y): HA 5.086 5.086 4.864 0.222 RESID 15 (Y): C 173.670 173.670 175.675 -2.005 RESID 15 (Y): CA 57.443 57.443 59.194 -1.751 RESID 15 (Y): CB 39.710 39.710 39.258 0.452 RESID 15 (Y): H 7.966 7.966 7.652 0.314 RESID 16 (Q): N 126.124 126.124 117.947 8.177 RESID 16 (Q): HA 5.531 5.531 4.093 1.438 RESID 16 (Q): C 174.055 174.055 174.043 0.012 RESID 16 (Q): CA 60.083 60.083 56.109 3.974 RESID 16 (Q): CB 27.234 27.234 27.987 -0.753 RESID 16 (Q): H 7.339 7.339 7.817 -0.478 RESID 17 (V): N 119.464 119.464 118.208 1.256 RESID 17 (V): HA 3.766 3.766 4.349 -0.583 RESID 17 (V): C 173.940 173.940 174.309 -0.369 RESID 17 (V): CA 62.021 62.021 60.654 1.367 RESID 17 (V): CB 32.639 32.639 33.449 -0.810 RESID 17 (V): H 7.821 7.821 7.675 0.146 RESID 18 (F): N 125.732 125.732 126.975 -1.243 RESID 18 (F): HA 4.767 4.767 4.662 0.105 RESID 18 (F): C 176.303 176.303 173.459 2.844 RESID 18 (F): CA 57.023 57.023 59.585 -2.562 RESID 18 (F): CB 42.114 42.114 40.477 1.637 RESID 18 (F): H 9.038 9.038 8.255 0.783 RESID 19 (L): N 119.111 119.111 121.653 -2.542 RESID 19 (L): HA 4.463 4.463 4.599 -0.136 RESID 19 (L): C 177.889 177.889 176.924 0.965 RESID 19 (L): CA 58.199 58.199 54.442 3.757 RESID 19 (L): CB 42.003 42.003 39.870 2.133 RESID 19 (L): H 8.067 8.067 8.339 -0.272 RESID 20 (N): N 128.285 128.285 118.641 9.644 RESID 20 (N): HA 4.522 4.522 4.699 -0.177 RESID 20 (N): C 173.317 173.317 174.544 -1.227 RESID 20 (N): CA 55.265 55.265 53.596 1.669 RESID 20 (N): CB 38.344 38.344 39.189 -0.845 RESID 20 (N): H 8.604 8.604 8.849 -0.245 RESID 21 (L): N 120.695 120.695 115.349 5.346 RESID 21 (L): HA 4.998 4.998 4.650 0.348 RESID 21 (L): C 176.515 176.515 175.619 0.896 RESID 21 (L): CA 53.286 53.286 52.985 0.301 RESID 21 (L): CB 42.472 42.472 45.406 -2.934 RESID 21 (L): H 8.460 8.460 7.177 1.283 RESID 22 (E): N 125.375 125.375 119.769 5.606 RESID 22 (E): HA 4.184 4.184 4.141 0.043 RESID 22 (E): C 176.500 176.500 175.437 1.063 RESID 22 (E): CA 58.476 58.476 57.344 1.132 RESID 22 (E): CB 30.698 30.698 30.159 0.539 RESID 22 (E): H 8.137 8.137 8.630 -0.493 RESID 23 (N): N 117.223 117.223 121.699 -4.476 RESID 23 (N): HA 4.891 4.891 5.015 -0.124 RESID 23 (N): C 175.483 175.483 174.617 0.866 RESID 23 (N): CA 51.654 51.654 52.805 -1.151 RESID 23 (N): CB 39.569 39.569 42.366 -2.797 RESID 23 (N): H 8.826 8.826 8.351 0.475 RESID 24 (E): N 123.855 123.855 120.970 2.885 RESID 24 (E): HA 4.008 4.008 4.712 -0.704 RESID 24 (E): C 177.677 177.677 177.182 0.495 RESID 24 (E): CA 58.284 58.284 57.505 0.779 RESID 24 (E): CB 28.833 28.833 31.891 -3.058 RESID 24 (E): H 8.969 8.969 9.099 -0.130 RESID 25 (H): N 119.645 119.645 116.997 2.648 RESID 25 (H): HA 4.290 4.290 4.758 -0.468 RESID 25 (H): C 176.282 176.282 174.784 1.498 RESID 25 (H): CA 58.186 58.186 54.686 3.500 RESID 25 (H): CB 28.265 28.265 30.607 -2.342 RESID 25 (H): H 8.657 8.657 7.908 0.749 RESID 26 (Y): N 115.549 115.549 121.177 -5.628 RESID 26 (Y): HA 4.723 4.723 4.055 0.668 RESID 26 (Y): C 174.012 174.012 176.583 -2.571 RESID 26 (Y): CA 58.845 58.845 61.767 -2.922 RESID 26 (Y): CB 37.452 37.452 38.204 -0.752 RESID 26 (Y): H 7.534 7.534 8.432 -0.898 RESID 27 (Y): N 122.147 122.147 119.324 2.823 RESID 27 (Y): HA 3.722 3.722 4.121 -0.399 RESID 27 (Y): C 176.238 176.238 175.328 0.910 RESID 27 (Y): CA 62.593 62.593 60.593 2.000 RESID 27 (Y): CB 38.998 38.998 38.310 0.688 RESID 27 (Y): H 7.640 7.640 8.161 -0.521 RESID 28 (A): N 119.007 119.007 115.881 3.126 RESID 28 (A): HA 3.900 3.900 4.187 -0.287 RESID 28 (A): C 180.657 180.657 177.974 2.683 RESID 28 (A): CA 55.707 55.707 52.053 3.654 RESID 28 (A): CB 17.476 17.476 20.182 -2.706 RESID 28 (A): H 8.448 8.448 7.914 0.534 RESID 29 (Q): N 119.820 119.820 118.858 0.962 RESID 29 (Q): HA 3.893 3.893 4.132 -0.239 RESID 29 (Q): C 177.636 177.636 177.304 0.332 RESID 29 (Q): CA 59.005 59.005 57.252 1.753 RESID 29 (Q): CB 27.765 27.765 28.390 -0.625 RESID 29 (Q): H 8.079 8.079 7.910 0.169 RESID 30 (A): N 121.467 121.467 119.233 2.234 RESID 30 (A): HA 4.057 4.057 3.882 0.175 RESID 30 (A): C 178.910 178.910 177.018 1.892 RESID 30 (A): CA 55.336 55.336 53.158 2.178 RESID 30 (A): CB 20.049 20.049 17.238 2.811 RESID 30 (A): H 7.941 7.941 7.248 0.693 RESID 31 (I): N 115.706 115.706 117.468 -1.762 RESID 31 (I): HA 3.388 3.388 3.713 -0.325 RESID 31 (I): C 178.574 178.574 177.608 0.966 RESID 31 (I): CA 61.960 61.960 63.141 -1.181 RESID 31 (I): CB 35.538 35.538 37.905 -2.367 RESID 31 (I): H 7.924 7.924 7.229 0.695 RESID 32 (Q): N 120.527 120.527 118.823 1.704 RESID 32 (Q): HA 3.897 3.897 4.039 -0.142 RESID 32 (Q): C 179.467 179.467 178.010 1.457 RESID 32 (Q): CA 59.283 59.283 58.401 0.882 RESID 32 (Q): CB 28.110 28.110 28.646 -0.536 RESID 32 (Q): H 7.831 7.831 7.890 -0.059 RESID 33 (L): N 121.489 121.489 112.389 9.100 RESID 33 (L): HA 4.024 4.024 4.688 -0.664 RESID 33 (L): C 177.698 177.698 177.512 0.186 RESID 33 (L): CA 57.997 57.997 53.146 4.851 RESID 33 (L): CB 41.831 41.831 39.972 1.859 RESID 33 (L): H 7.766 7.766 7.542 0.224 RESID 34 (A): N 118.091 118.091 125.036 -6.945 RESID 34 (A): HA 3.020 3.020 3.913 -0.893 RESID 34 (A): C 180.768 180.768 179.543 1.225 RESID 34 (A): CA 53.998 53.998 55.347 -1.349 RESID 34 (A): CB 17.510 17.510 18.401 -0.891 RESID 34 (A): H 7.556 7.556 7.178 0.378 RESID 35 (Q): N 116.676 116.676 117.140 -0.464 RESID 35 (Q): HA 3.796 3.796 4.071 -0.275 RESID 35 (Q): C 178.097 178.097 177.442 0.655 RESID 35 (Q): CA 57.865 57.865 58.061 -0.196 RESID 35 (Q): CB 28.009 28.009 27.822 0.187 RESID 35 (Q): H 8.334 8.334 8.669 -0.335 RESID 36 (L): N 121.639 121.639 119.163 2.476 RESID 36 (L): HA 3.839 3.839 4.263 -0.424 RESID 36 (L): C 177.917 177.917 178.656 -0.739 RESID 36 (L): CA 57.894 57.894 57.103 0.791 RESID 36 (L): CB 42.007 42.007 42.109 -0.102 RESID 36 (L): H 7.494 7.494 7.637 -0.143 RESID 37 (F): N 110.907 110.907 120.528 -9.621 RESID 37 (F): HA 4.607 4.607 4.076 0.531 RESID 37 (F): C 175.657 175.657 176.666 -1.009 RESID 37 (F): CA 57.789 57.789 61.216 -3.427 RESID 37 (F): CB 38.606 38.606 39.703 -1.097 RESID 37 (F): H 6.188 6.188 8.658 -2.470 RESID 38 (A): N 117.990 117.990 117.634 0.356 RESID 38 (A): HA 3.407 3.407 3.766 -0.359 RESID 38 (A): C 176.798 176.798 176.878 -0.080 RESID 38 (A): CA 55.121 55.121 53.295 1.826 RESID 38 (A): CB 20.249 20.249 18.037 2.212 RESID 38 (A): H 6.927 6.927 8.532 -1.605 RESID 39 (H): N 109.894 109.894 116.730 -6.836 RESID 39 (H): HA 4.732 4.732 4.546 0.186 RESID 39 (H): C 175.839 175.839 175.911 -0.072 RESID 39 (H): CA 54.276 54.276 57.385 -3.109 RESID 39 (H): CB 27.930 27.930 31.493 -3.563 RESID 39 (H): H 8.714 8.714 7.500 1.214 RESID 40 (E): N 123.721 123.721 118.089 5.632 RESID 40 (E): HA 4.700 4.700 4.405 0.295 RESID 40 (E): C 174.477 174.477 175.908 -1.431 RESID 40 (E): CA 53.657 53.657 55.471 -1.814 RESID 40 (E): CB 25.235 25.235 29.435 -4.200 RESID 40 (E): H 7.704 7.704 7.636 0.068 RESID 41 (V): N 109.801 109.801 114.822 -5.021 RESID 41 (V): HA 5.044 5.044 4.236 0.808 RESID 41 (V): C 175.170 175.170 175.613 -0.443 RESID 41 (V): CA 58.201 58.201 59.448 -1.247 RESID 41 (V): CB 35.753 35.753 33.032 2.721 RESID 41 (V): H 7.288 7.288 6.972 0.316 RESID 42 (D): N 119.336 119.336 119.623 -0.287 RESID 42 (D): HA 4.316 4.316 4.732 -0.416 RESID 42 (D): C 177.063 177.063 177.128 -0.065 RESID 42 (D): CA 55.380 55.380 53.038 2.342 RESID 42 (D): CB 41.324 41.324 43.717 -2.393 RESID 42 (D): H 8.665 8.665 7.667 0.998 RESID 43 (D): N 121.828 121.828 121.397 0.431 RESID 43 (D): HA 4.316 4.316 4.040 0.276 RESID 43 (D): C 178.148 178.148 177.511 0.637 RESID 43 (D): CA 53.939 53.939 57.672 -3.733 RESID 43 (D): CB 41.732 41.732 41.013 0.719 RESID 43 (D): H 8.511 8.511 8.768 -0.257 RESID 44 (N): N 116.193 116.193 116.462 -0.269 RESID 44 (N): HA 4.850 4.850 4.474 0.376 RESID 44 (N): C 175.670 175.670 175.903 -0.233 RESID 44 (N): CA 52.699 52.699 54.778 -2.079 RESID 44 (N): CB 39.578 39.578 39.421 0.157 RESID 44 (N): H 8.286 8.286 7.976 0.310 RESID 45 (G): N 108.325 108.325 105.836 2.489 RESID 45 (G): C 173.600 173.600 172.787 0.813 RESID 45 (G): CA 45.470 45.470 44.782 0.688 RESID 45 (G): H 8.010 8.010 8.177 -0.167 RESID 46 (Q): N 120.227 120.227 117.630 2.597 RESID 46 (Q): HA 4.300 4.300 4.255 0.045 RESID 46 (Q): C 175.878 175.878 174.690 1.188 RESID 46 (Q): CA 54.075 54.075 53.105 0.970 RESID 46 (Q): CB 29.715 29.715 29.812 -0.097 RESID 46 (Q): H 8.056 8.056 7.368 0.688 RESID 47 (L): N 115.545 115.545 123.863 -8.318 RESID 47 (L): HA 4.695 4.695 3.712 0.983 RESID 47 (L): C 174.340 174.340 175.743 -1.403 RESID 47 (L): CA 56.682 56.682 55.850 0.832 RESID 47 (L): CB 42.708 42.708 42.325 0.383 RESID 47 (L): H 8.714 8.714 8.376 0.338 RESID 48 (D): N 128.549 128.549 127.747 0.802 RESID 48 (D): HA 4.832 4.832 4.725 0.107 RESID 48 (D): C 176.187 176.187 176.269 -0.082 RESID 48 (D): CA 52.023 52.023 52.683 -0.660 RESID 48 (D): CB 42.129 42.129 41.984 0.145 RESID 48 (D): H 8.954 8.954 8.108 0.846 RESID 49 (L): N 125.216 125.216 126.564 -1.348 RESID 49 (L): HA 3.931 3.931 4.245 -0.314 RESID 49 (L): C 178.573 178.573 177.453 1.120 RESID 49 (L): CA 58.097 58.097 56.049 2.048 RESID 49 (L): CB 42.064 42.064 40.428 1.636 RESID 49 (L): H 8.964 8.964 8.832 0.132 RESID 50 (A): N 121.199 121.199 122.825 -1.626 RESID 50 (A): HA 4.081 4.081 4.169 -0.088 RESID 50 (A): C 181.434 181.434 178.419 3.015 RESID 50 (A): CA 55.341 55.341 54.407 0.934 RESID 50 (A): CB 17.839 17.839 19.343 -1.504 RESID 50 (A): H 8.108 8.108 8.470 -0.362 RESID 51 (K): N 120.307 120.307 118.235 2.072 RESID 51 (K): HA 3.924 3.924 4.425 -0.501 RESID 51 (K): C 180.089 180.089 178.447 1.642 RESID 51 (K): CA 59.879 59.879 57.595 2.284 RESID 51 (K): CB 33.168 33.168 33.053 0.115 RESID 51 (K): H 7.833 7.833 7.605 0.228 RESID 52 (A): N 123.136 123.136 123.619 -0.483 RESID 52 (A): HA 4.254 4.254 4.184 0.070 RESID 52 (A): C 177.962 177.962 178.489 -0.527 RESID 52 (A): CA 55.948 55.948 54.113 1.835 RESID 52 (A): CB 17.214 17.214 18.069 -0.855 RESID 52 (A): H 9.070 9.070 8.570 0.500 RESID 53 (L): N 120.525 120.525 118.651 1.874 RESID 53 (L): HA 4.331 4.331 4.108 0.223 RESID 53 (L): C 178.745 178.745 177.326 1.419 RESID 53 (L): CA 58.017 58.017 57.255 0.762 RESID 53 (L): CB 41.701 41.701 41.969 -0.268 RESID 53 (L): H 8.614 8.614 7.638 0.976 RESID 54 (K): N 118.646 118.646 117.610 1.036 RESID 54 (K): HA 4.019 4.019 4.196 -0.177 RESID 54 (K): C 179.576 179.576 178.871 0.705 RESID 54 (K): CA 59.384 59.384 58.261 1.123 RESID 54 (K): CB 32.324 32.324 32.617 -0.292 RESID 54 (K): H 7.415 7.415 7.901 -0.486 RESID 55 (K): N 120.303 120.303 120.886 -0.583 RESID 55 (K): HA 4.119 4.119 4.137 -0.018 RESID 55 (K): C 179.095 179.095 178.616 0.479 RESID 55 (K): CA 58.222 58.222 59.168 -0.946 RESID 55 (K): CB 31.692 31.692 32.318 -0.626 RESID 55 (K): H 7.968 7.968 7.604 0.364 RESID 56 (A): N 121.141 121.141 121.950 -0.809 RESID 56 (A): HA 4.103 4.103 4.365 -0.262 RESID 56 (A): C 179.853 179.853 179.520 0.333 RESID 56 (A): CA 55.389 55.389 54.805 0.584 RESID 56 (A): CB 18.272 18.272 18.422 -0.150 RESID 56 (A): H 8.459 8.459 8.288 0.171 RESID 57 (Q): N 115.455 115.455 117.710 -2.255 RESID 57 (Q): HA 3.947 3.947 4.216 -0.269 RESID 57 (Q): C 176.579 176.579 176.553 0.026 RESID 57 (Q): CA 57.942 57.942 57.348 0.594 RESID 57 (Q): CB 28.596 28.596 28.197 0.399 RESID 57 (Q): H 8.324 8.324 7.742 0.582 RESID 58 (A): N 118.966 118.966 120.411 -1.445 RESID 58 (A): HA 4.336 4.336 4.506 -0.170 RESID 58 (A): C 177.280 177.280 176.939 0.341 RESID 58 (A): CA 52.056 52.056 51.283 0.773 RESID 58 (A): CB 19.187 19.187 19.579 -0.392 RESID 58 (A): H 7.305 7.305 7.406 -0.101 RESID 59 (Q): N 119.797 119.797 119.853 -0.056 RESID 59 (Q): HA 4.668 4.668 4.320 0.348 RESID 59 (Q): CA 52.192 52.192 55.043 -2.851 RESID 59 (Q): CB 28.427 28.427 28.656 -0.229 RESID 59 (Q): H 7.470 7.470 7.313 0.157 RESID 60 (P): HA 4.431 4.431 4.189 0.242 RESID 60 (P): C 177.027 177.027 176.594 0.433 RESID 60 (P): CA 64.286 64.286 65.171 -0.885 RESID 60 (P): CB 32.110 32.110 32.044 0.066 RESID 61 (D): N 114.032 114.032 115.533 -1.501 RESID 61 (D): HA 4.568 4.568 4.592 -0.024 RESID 61 (D): C 175.235 175.235 175.364 -0.129 RESID 61 (D): CA 53.786 53.786 54.714 -0.928 RESID 61 (D): CB 39.617 39.617 41.690 -2.073 RESID 61 (D): H 8.579 8.579 8.513 0.066 RESID 62 (L): N 119.064 119.064 119.958 -0.894 RESID 62 (L): HA 5.154 5.154 4.513 0.641 RESID 62 (L): C 175.857 175.857 174.884 0.973 RESID 62 (L): CA 53.730 53.730 54.097 -0.367 RESID 62 (L): CB 44.617 44.617 44.148 0.469 RESID 62 (L): H 7.494 7.494 7.774 -0.280 RESID 63 (A): N 123.325 123.325 117.961 5.364 RESID 63 (A): HA 4.772 4.772 4.985 -0.213 RESID 63 (A): C 176.609 176.609 175.782 0.827 RESID 63 (A): CA 50.875 50.875 50.072 0.803 RESID 63 (A): CB 21.136 21.136 21.180 -0.044 RESID 63 (A): H 8.317 8.317 7.603 0.714 RESID 64 (I): N 123.630 123.630 116.753 6.877 RESID 64 (I): HA 4.377 4.377 3.884 0.493 RESID 64 (I): C 176.955 176.955 175.505 1.450 RESID 64 (I): CA 62.104 62.104 63.371 -1.267 RESID 64 (I): CB 37.784 37.784 36.736 1.048 RESID 64 (I): H 8.935 8.935 8.397 0.538 RESID 65 (I): N 123.488 123.488 125.861 -2.373 RESID 65 (I): HA 4.580 4.580 4.343 0.237 RESID 65 (I): C 175.289 175.289 176.113 -0.824 RESID 65 (I): CA 60.217 60.217 61.248 -1.031 RESID 65 (I): CB 40.686 40.686 39.187 1.499 RESID 65 (I): H 8.739 8.739 8.117 0.622 RESID 66 (A): N 122.210 122.210 123.824 -1.614 RESID 66 (A): HA 4.679 4.679 4.787 -0.108 RESID 66 (A): C 175.132 175.132 175.418 -0.286 RESID 66 (A): CA 52.492 52.492 51.477 1.015 RESID 66 (A): CB 22.181 22.181 21.301 0.880 RESID 66 (A): H 7.653 7.653 8.177 -0.524 RESID 67 (T): N 124.268 124.268 114.441 9.827 RESID 67 (T): HA 4.170 4.170 4.506 -0.336 RESID 67 (T): C 177.029 177.029 173.415 3.614 RESID 67 (T): CA 60.565 60.565 61.434 -0.869 RESID 67 (T): CB 62.330 62.330 67.923 -5.593 RESID 67 (T): H 8.351 8.351 8.566 -0.215 RESID 68 (N): N 125.730 125.730 119.957 5.773 RESID 68 (N): HA 4.084 4.084 5.021 -0.937 RESID 68 (N): C 176.256 176.256 173.120 3.136 RESID 68 (N): CA 55.266 55.266 51.610 3.656 RESID 68 (N): CB 43.850 43.850 41.846 2.004 RESID 68 (N): H 7.953 7.953 7.776 0.177 RESID 69 (N): N 117.824 117.824 117.473 0.351 RESID 69 (N): HA 5.144 5.144 4.925 0.219 RESID 69 (N): C 173.049 173.049 174.018 -0.969 RESID 69 (N): CA 53.574 53.574 52.287 1.287 RESID 69 (N): CB 38.978 38.978 42.416 -3.438 RESID 69 (N): H 7.794 7.794 8.236 -0.442 RESID 70 (M): N 122.784 122.784 116.700 6.084 RESID 70 (M): HA 4.836 4.836 4.937 -0.101 RESID 70 (M): C 175.372 175.372 174.058 1.314 RESID 70 (M): CA 55.018 55.018 54.818 0.200 RESID 70 (M): CB 36.276 36.276 36.596 -0.320 RESID 70 (M): H 8.859 8.859 8.918 -0.059 RESID 71 (T): N 120.043 120.043 115.472 4.571 RESID 71 (T): HA 5.166 5.166 4.584 0.582 RESID 71 (T): C 172.842 172.842 172.799 0.043 RESID 71 (T): CA 62.301 62.301 61.355 0.946 RESID 71 (T): CB 71.265 71.265 69.390 1.875 RESID 71 (T): H 8.601 8.601 8.533 0.068 RESID 72 (L): N 127.863 127.863 126.499 1.364 RESID 72 (L): HA 4.694 4.694 4.743 -0.049 RESID 72 (L): C 174.078 174.078 174.138 -0.060 RESID 72 (L): CA 54.032 54.032 53.927 0.105 RESID 72 (L): CB 45.528 45.528 45.520 0.008 RESID 72 (L): H 9.352 9.352 8.613 0.739 RESID 73 (K): N 125.476 125.476 123.557 1.919 RESID 73 (K): HA 5.349 5.349 4.529 0.820 RESID 73 (K): C 172.921 172.921 174.277 -1.356 RESID 73 (K): CA 55.520 55.520 54.670 0.850 RESID 73 (K): CB 41.942 41.942 35.597 6.345 RESID 73 (K): H 8.518 8.518 8.435 0.083 RESID 74 (K): N 124.268 124.268 121.210 3.058 RESID 74 (K): HA 4.357 4.357 4.743 -0.386 RESID 74 (K): C 174.009 174.009 174.904 -0.895 RESID 74 (K): CA 55.197 55.197 54.123 1.074 RESID 74 (K): CB 35.994 35.994 35.522 0.472 RESID 74 (K): H 8.363 8.363 8.770 -0.407 RESID 75 (S): N 115.492 115.492 113.303 2.189 RESID 75 (S): HA 4.728 4.728 4.413 0.315 RESID 75 (S): C 174.256 174.256 173.193 1.063 RESID 75 (S): CA 56.819 56.819 57.472 -0.653 RESID 75 (S): CB 63.812 63.812 65.204 -1.392 RESID 75 (S): H 7.890 7.890 8.063 -0.173 RESID 76 (F): N 114.848 114.848 120.037 -5.189 RESID 76 (F): HA 4.724 4.724 4.495 0.229 RESID 76 (F): C 178.601 178.601 175.383 3.218 RESID 76 (F): CA 57.448 57.448 56.816 0.632 RESID 76 (F): CB 40.963 40.963 38.171 2.792 RESID 76 (F): H 7.298 7.298 8.422 -1.124 RESID 77 (S): N 112.940 112.940 115.546 -2.606 RESID 77 (S): HA 4.700 4.700 4.036 0.664 RESID 77 (S): C 174.549 174.549 173.920 0.629 RESID 77 (S): CA 60.663 60.663 58.631 2.032 RESID 77 (S): CB 63.636 63.636 63.834 -0.198 RESID 77 (S): H 8.187 8.187 7.507 0.680 RESID 78 (T): N 107.509 107.509 111.784 -4.275 RESID 78 (T): HA 4.526 4.526 4.462 0.064 RESID 78 (T): C 174.395 174.395 175.481 -1.086 RESID 78 (T): CA 58.984 58.984 61.178 -2.194 RESID 78 (T): CB 73.039 73.039 70.071 2.968 RESID 78 (T): H 7.367 7.367 7.947 -0.580 RESID 79 (L): N 123.239 123.239 122.712 0.527 RESID 79 (L): HA 4.737 4.737 4.036 0.701 RESID 79 (L): C 178.430 178.430 178.312 0.118 RESID 79 (L): CA 57.381 57.381 57.004 0.377 RESID 79 (L): CB 41.984 41.984 41.242 0.742 RESID 79 (L): H 8.698 8.698 8.839 -0.141 RESID 80 (S): N 111.862 111.862 115.883 -4.021 RESID 80 (S): HA 4.103 4.103 4.185 -0.082 RESID 80 (S): C 174.109 174.109 176.132 -2.023 RESID 80 (S): CA 57.264 57.264 61.902 -4.638 RESID 80 (S): CB 62.146 62.146 62.380 -0.234 RESID 80 (S): H 7.910 7.910 8.495 -0.585 RESID 81 (A): N 121.743 121.743 122.979 -1.236 RESID 81 (A): HA 4.742 4.742 4.510 0.232 RESID 81 (A): C 175.519 175.519 179.097 -3.578 RESID 81 (A): CA 53.691 53.691 54.143 -0.452 RESID 81 (A): CB 21.785 21.785 18.653 3.132 RESID 81 (A): H 8.963 8.963 7.754 1.209 RESID 82 (L): N 125.158 125.158 120.256 4.902 RESID 82 (L): HA 5.011 5.011 4.150 0.861 RESID 82 (L): C 172.592 172.592 179.347 -6.755 RESID 82 (L): CA 51.661 51.661 57.820 -6.159 RESID 82 (L): CB 43.174 43.174 41.088 2.086 RESID 82 (L): H 9.094 9.094 7.599 1.495 RESID 83 (T): N 120.865 120.865 110.843 10.022 RESID 83 (T): HA 4.068 4.068 3.987 0.081 RESID 83 (T): C 177.889 177.889 176.820 1.069 RESID 83 (T): CA 56.557 56.557 66.571 -10.014 RESID 83 (T): H 8.413 8.413 8.369 0.044 RESID 84 (T): N 117.148 117.148 118.958 -1.810 RESID 84 (T): HA 3.875 3.875 4.064 -0.189 RESID 84 (T): C 175.847 175.847 176.880 -1.033 RESID 84 (T): CA 67.025 67.025 67.059 -0.034 RESID 84 (T): CB 68.474 68.474 67.998 0.476 RESID 84 (T): H 7.643 7.643 7.815 -0.172 RESID 85 (T): N 119.316 119.316 118.685 0.631 RESID 85 (T): HA 3.941 3.941 4.072 -0.131 RESID 85 (T): C 175.909 175.909 176.045 -0.136 RESID 85 (T): CA 67.303 67.303 65.924 1.379 RESID 85 (T): CB 68.646 68.646 68.479 0.167 RESID 85 (T): H 7.636 7.636 8.279 -0.643 RESID 86 (L): N 118.332 118.332 120.888 -2.556 RESID 86 (L): HA 4.128 4.128 4.104 0.024 RESID 86 (L): C 177.863 177.863 177.433 0.430 RESID 86 (L): CA 58.635 58.635 56.876 1.759 RESID 86 (L): H 7.665 7.665 7.662 0.003 RESID 87 (S): N 112.919 112.919 113.576 -0.657 RESID 87 (S): HA 4.513 4.513 4.168 0.345 RESID 87 (S): C 177.902 177.902 177.105 0.797 RESID 87 (S): CA 58.120 58.120 61.056 -2.936 RESID 87 (S): CB 64.117 64.117 62.772 1.345 RESID 87 (S): H 8.335 8.335 7.817 0.518 RESID 88 (E): N 114.548 114.548 122.667 -8.119 RESID 88 (E): HA 4.348 4.348 4.029 0.319 RESID 88 (E): C 176.080 176.080 177.801 -1.721 RESID 88 (E): CA 58.155 58.155 59.413 -1.258 RESID 88 (E): CB 28.284 28.284 29.581 -1.297 RESID 88 (E): H 8.342 8.342 7.711 0.631 RESID 89 (Q): N 120.634 120.634 114.520 6.114 RESID 89 (Q): HA 4.854 4.854 4.404 0.450 RESID 89 (Q): C 176.008 176.008 177.715 -1.707 RESID 89 (Q): CA 54.171 54.171 56.028 -1.857 RESID 89 (Q): CB 29.738 29.738 28.412 1.326 RESID 89 (Q): H 8.051 8.051 7.648 0.403 RESID 90 (L): N 120.656 120.656 123.253 -2.597 RESID 90 (L): HA 4.493 4.493 4.265 0.228 RESID 90 (L): C 177.095 177.095 177.423 -0.328 RESID 90 (L): CA 55.444 55.444 55.425 0.019 RESID 90 (L): CB 41.449 41.449 41.825 -0.376 RESID 90 (L): H 8.183 8.183 8.112 0.071 RESID 91 (K): N 121.389 121.389 117.679 3.710 RESID 91 (K): HA 4.572 4.572 4.198 0.374 RESID 91 (K): C 174.205 174.205 177.398 -3.193 RESID 91 (K): CA 57.404 57.404 58.916 -1.512 RESID 91 (K): CB 34.423 34.423 32.058 2.365 RESID 91 (K): H 8.301 8.301 7.692 0.609 RESID 92 (I): N 118.304 118.304 118.291 0.013 RESID 92 (I): HA 4.182 4.182 4.040 0.142 RESID 92 (I): C 175.952 175.952 175.996 -0.044 RESID 92 (I): CA 63.586 63.586 61.804 1.782 RESID 92 (I): CB 48.652 48.652 36.700 11.952 RESID 92 (I): H 7.352 7.352 7.716 -0.364 RESID 93 (E): N 110.376 110.376 121.073 -10.697 RESID 93 (E): HA 4.724 4.724 4.198 0.526 RESID 93 (E): C 177.619 177.619 177.045 0.574 RESID 93 (E): CA 55.655 55.655 56.722 -1.067 RESID 93 (E): CB 24.953 24.953 29.726 -4.773 RESID 93 (E): H 5.915 5.915 7.534 -1.619 RESID 94 (G): N 110.446 110.446 107.800 2.646 RESID 94 (G): C 173.984 173.984 174.655 -0.671 RESID 94 (G): CA 45.405 45.405 44.904 0.501 RESID 94 (G): H 8.528 8.528 7.988 0.540 RESID 95 (V): N 113.666 113.666 116.958 -3.292 RESID 95 (V): HA 4.399 4.399 4.405 -0.006 RESID 95 (V): C 177.063 177.063 174.752 2.311 RESID 95 (V): CA 63.307 63.307 60.635 2.672 RESID 95 (V): CB 32.404 32.404 29.386 3.018 RESID 95 (V): H 8.079 8.079 7.830 0.249 RESID 96 (L): N 121.818 121.818 124.298 -2.480 RESID 96 (L): HA 4.718 4.718 4.397 0.321 RESID 96 (L): C 177.782 177.782 177.678 0.104 RESID 96 (L): CA 55.470 55.470 56.253 -0.783 RESID 96 (L): CB 42.155 42.155 42.162 -0.007 RESID 96 (L): H 8.522 8.522 7.380 1.142 RESID 97 (G): N 109.906 109.906 104.077 5.829 RESID 97 (G): C 173.960 173.960 174.977 -1.017 RESID 97 (G): CA 45.365 45.365 44.169 1.196 RESID 97 (G): H 8.332 8.332 7.926 0.406 RESID 98 (I): N 115.387 115.387 120.158 -4.771 RESID 98 (I): HA 3.771 3.771 3.657 0.114 RESID 98 (I): C 173.960 173.960 174.441 -0.481 RESID 98 (I): CA 58.168 58.168 62.492 -4.324 RESID 98 (I): CB 37.123 37.123 38.654 -1.531 RESID 98 (I): H 8.106 8.106 7.704 0.402 RESID 99 (S): N 115.354 115.354 121.930 -6.576 RESID 99 (S): HA 4.513 4.513 4.595 -0.082 RESID 99 (S): C 174.340 174.340 175.398 -1.058 RESID 99 (S): CA 58.145 58.145 58.157 -0.013 RESID 99 (S): CB 64.216 64.216 64.262 -0.046 RESID 99 (S): H 8.101 8.101 7.780 0.321 RESID 100 (Q): N 117.326 117.326 119.398 -2.072 RESID 100 (Q): HA 4.715 4.715 4.435 0.280 RESID 100 (Q): C 177.025 177.025 176.547 0.478 RESID 100 (Q): CA 56.421 56.421 58.974 -2.553 RESID 100 (Q): CB 31.486 31.486 29.034 2.452 RESID 100 (Q): H 8.347 8.347 8.451 -0.104 RESID 101 (D): N 110.865 110.865 117.165 -6.300 RESID 101 (D): HA 3.964 3.964 4.749 -0.785 RESID 101 (D): C 178.542 178.542 174.641 3.901 RESID 101 (D): CA 56.794 56.794 54.085 2.709 RESID 101 (D): CB 39.730 39.730 42.248 -2.518 RESID 101 (D): H 8.178 8.178 8.237 -0.059 RESID 102 (T): N 120.656 120.656 111.878 8.778 RESID 102 (T): HA 4.281 4.281 3.927 0.354 RESID 102 (T): C 174.660 174.660 172.694 1.966 RESID 102 (T): CA 59.948 59.948 62.658 -2.710 RESID 102 (T): CB 63.704 63.704 68.086 -4.382 RESID 102 (T): H 7.770 7.770 8.009 -0.239 RESID 103 (Y): N 120.555 120.555 117.909 2.646 RESID 103 (Y): HA 4.636 4.636 4.826 -0.190 RESID 103 (Y): C 174.610 174.610 175.866 -1.256 RESID 103 (Y): CA 53.965 53.965 56.364 -2.399 RESID 103 (Y): CB 40.974 40.974 40.568 0.406 RESID 103 (Y): H 8.046 8.046 7.456 0.590 RESID 104 (I): N 122.702 122.702 115.687 7.015 RESID 104 (I): HA 4.005 4.005 3.901 0.104 RESID 104 (I): C 173.933 173.933 177.459 -3.526 RESID 104 (I): CA 59.196 59.196 62.352 -3.156 RESID 104 (I): CB 42.021 42.021 38.465 3.556 RESID 104 (I): H 8.875 8.875 8.245 0.630 RESID 105 (Q): N 124.233 124.233 120.646 3.587 RESID 105 (Q): C 179.244 179.244 175.474 3.770 RESID 105 (Q): CA 57.444 57.444 58.563 -1.119 RESID 105 (Q): CB 28.201 28.201 27.282 0.919 RESID 105 (Q): H 7.928 7.928 9.042 -1.114 RESID 106 (N): N 117.989 117.989 116.775 1.214 RESID 106 (N): HA 4.277 4.277 4.647 -0.370 RESID 106 (N): C 178.180 178.180 176.518 1.662 RESID 106 (N): CA 58.259 58.259 55.151 3.108 RESID 106 (N): CB 42.393 42.393 39.238 3.155 RESID 106 (N): H 7.672 7.672 8.502 -0.830 RESID 107 (I): N 113.665 113.665 117.947 -4.282 RESID 107 (I): HA 3.739 3.739 4.218 -0.479 RESID 107 (I): C 176.202 176.202 176.883 -0.681 RESID 107 (I): CA 62.684 62.684 61.573 1.111 RESID 107 (I): CB 34.701 34.701 39.340 -4.639 RESID 107 (I): H 8.069 8.069 7.809 0.260 RESID 108 (L): N 122.825 122.825 121.394 1.431 RESID 108 (L): HA 4.370 4.370 4.000 0.370 RESID 108 (L): C 174.388 174.388 177.363 -2.975 RESID 108 (L): CA 55.495 55.495 56.247 -0.752 RESID 108 (L): CB 42.102 42.102 41.173 0.929 RESID 108 (L): H 8.551 8.551 8.223 0.328 RESID 109 (S): N 129.904 129.904 114.992 14.912 RESID 109 (S): HA 4.725 4.725 4.294 0.431 RESID 109 (S): C 177.957 177.957 176.662 1.295 RESID 109 (S): CA 58.139 58.139 61.547 -3.408 RESID 109 (S): CB 64.256 64.256 62.670 1.586 RESID 109 (S): H 8.363 8.363 8.076 0.287 RESID 110 (H): N 121.851 121.851 121.463 0.388 RESID 110 (H): HA 4.280 4.280 4.739 -0.459 RESID 110 (H): C 173.751 173.751 176.956 -3.205 RESID 110 (H): H 8.345 8.345 7.856 0.488 RESID 111 (A): N 123.270 123.270 121.585 1.685 RESID 111 (A): HA 4.056 4.056 4.094 -0.038 RESID 111 (A): C 175.343 175.343 178.728 -3.385 RESID 111 (A): CA 55.249 55.249 54.011 1.238 RESID 111 (A): CB 18.410 18.410 18.633 -0.223 RESID 111 (A): H 8.474 8.474 7.730 0.744 RESID 112 (F): N 121.679 121.679 116.506 5.173 RESID 112 (F): C 177.887 177.887 175.975 1.912 RESID 112 (F): CA 61.288 61.288 60.398 0.890 RESID 112 (F): CB 41.992 41.992 39.336 2.656 RESID 112 (F): H 8.197 8.197 7.467 0.730 RESID 113 (C): N 120.597 120.597 118.598 1.999 RESID 113 (C): HA 4.539 4.539 4.675 -0.136 RESID 113 (C): C 177.574 177.574 173.026 4.548 RESID 113 (C): CA 52.218 52.218 57.535 -5.317 RESID 113 (C): CB 32.583 32.583 29.880 2.703 RESID 113 (C): H 8.362 8.362 7.867 0.495 RESID 114 (D): N 119.326 119.326 122.947 -3.621 RESID 114 (D): HA 4.547 4.547 4.419 0.128 RESID 114 (D): C 177.845 177.845 175.282 2.563 RESID 114 (D): CA 53.612 53.612 55.463 -1.851 RESID 114 (D): H 8.056 8.056 8.876 -0.820 RESID 115 (L): N 116.185 116.185 117.105 -0.920 RESID 115 (L): HA 4.769 4.769 4.491 0.278 RESID 115 (L): CA 57.168 57.168 54.904 2.264 RESID 115 (L): CB 37.653 37.653 40.253 -2.600 RESID 115 (L): H 8.159 8.159 8.278 -0.119 RESID 116 (E): HA 4.138 4.138 4.167 -0.029 RESID 116 (E): C 178.351 178.351 177.442 0.909 RESID 116 (E): CA 58.583 58.583 57.889 0.694 RESID 116 (E): CB 24.444 24.444 29.953 -5.509 RESID 117 (T): N 110.523 110.523 106.765 3.758 RESID 117 (T): HA 3.498 3.498 3.927 -0.429 RESID 117 (T): CA 66.592 66.592 62.778 3.814 RESID 117 (T): CB 68.087 68.087 67.682 0.405 RESID 117 (T): H 8.648 8.648 8.311 0.337 RESID 119 (K): C 175.105 175.105 175.547 -0.442 RESID 119 (K): CA 55.405 55.405 56.889 -1.484 RESID 120 (D): N 115.506 115.506 121.031 -5.525 RESID 120 (D): HA 4.710 4.710 4.321 0.389 RESID 120 (D): C 173.734 173.734 175.825 -2.091 RESID 120 (D): CA 51.734 51.734 55.418 -3.684 RESID 120 (D): H 7.839 7.839 7.902 -0.063 RESID 121 (K): N 129.440 129.440 120.877 8.563 RESID 121 (K): HA 5.117 5.117 4.009 1.108 RESID 121 (K): CA 61.704 61.704 55.846 5.858 RESID 121 (K): H 8.999 8.999 8.297 0.702 RESID 122 (P): C 173.529 173.529 174.946 -1.417 RESID 122 (P): CA 66.331 66.331 61.605 4.726 RESID 122 (P): CB 26.701 26.701 29.845 -3.144 RESID 123 (W): N 123.828 123.828 119.953 3.875 RESID 123 (W): HA 4.775 4.775 4.248 0.527 RESID 123 (W): CA 54.518 54.518 56.057 -1.539 RESID 123 (W): CB 31.636 31.636 28.468 3.168 RESID 123 (W): H 8.458 8.458 6.416 2.042 RESID 124 (F): C 174.675 174.675 175.134 -0.459 RESID 124 (F): CA 60.860 60.860 57.964 2.896 RESID 124 (F): CB 40.688 40.688 40.640 0.048 RESID 125 (H): N 117.297 117.297 118.597 -1.300 RESID 125 (H): HA 4.851 4.851 5.166 -0.315 RESID 125 (H): C 174.989 174.989 173.083 1.906 RESID 125 (H): CA 54.578 54.578 55.126 -0.548 RESID 125 (H): CB 31.082 31.082 30.360 0.722 RESID 125 (H): H 8.598 8.598 8.135 0.463 RESID 126 (I): N 120.850 120.850 122.520 -1.670 RESID 126 (I): HA 4.838 4.838 4.405 0.433 RESID 126 (I): C 174.838 174.838 174.348 0.490 RESID 126 (I): CA 60.996 60.996 60.423 0.573 RESID 126 (I): CB 40.081 40.081 38.577 1.504 RESID 126 (I): H 9.339 9.339 7.872 1.467 RESID 127 (N): N 124.975 124.975 120.377 4.598 RESID 127 (N): HA 4.818 4.818 4.970 -0.152 RESID 127 (N): C 173.256 173.256 174.181 -0.925 RESID 127 (N): CA 52.804 52.804 51.408 1.396 RESID 127 (N): CB 39.159 39.159 41.547 -2.388 RESID 127 (N): H 8.564 8.564 8.053 0.511 RESID 128 (A): N 125.752 125.752 124.508 1.244 RESID 128 (A): HA 4.855 4.855 4.500 0.355 RESID 128 (A): C 177.248 177.248 176.794 0.454 RESID 128 (A): CA 51.014 51.014 51.508 -0.494 RESID 128 (A): CB 21.108 21.108 19.948 1.160 RESID 128 (A): H 8.348 8.348 8.530 -0.182 RESID 129 (Q): N 121.367 121.367 116.882 4.485 RESID 129 (Q): HA 4.585 4.585 4.630 -0.045 RESID 129 (Q): CA 53.596 53.596 52.998 0.598 RESID 129 (Q): CB 29.324 29.324 30.856 -1.532 RESID 129 (Q): H 8.632 8.632 8.323 0.309 RESID 130 (P): C 176.450 176.450 175.526 0.924 RESID 130 (P): CA 63.676 63.676 63.688 -0.012 RESID 130 (P): CB 31.280 31.280 31.341 -0.061 RESID 131 (D): N 118.874 118.874 123.166 -4.292 RESID 131 (D): HA 4.506 4.506 4.692 -0.186 RESID 131 (D): C 175.795 175.795 175.546 0.249 RESID 131 (D): CA 53.556 53.556 54.475 -0.919 RESID 131 (D): CB 40.984 40.984 42.660 -1.676 RESID 131 (D): H 8.176 8.176 8.109 0.067 RESID 132 (A): N 122.171 122.171 121.622 0.549 RESID 132 (A): HA 4.104 4.104 4.209 -0.105 RESID 132 (A): C 178.243 178.243 176.941 1.302 RESID 132 (A): CA 53.363 53.363 53.124 0.238 RESID 132 (A): CB 18.569 18.569 17.228 1.341 RESID 132 (A): H 8.150 8.150 8.027 0.123 RESID 133 (G): N 106.780 106.780 104.673 2.107 RESID 133 (G): C 174.330 174.330 173.162 1.168 RESID 133 (G): CA 45.644 45.644 45.485 0.159 RESID 133 (G): H 8.243 8.243 8.244 -0.001 RESID 134 (H): N 117.527 117.527 119.167 -1.640 RESID 134 (H): HA 4.694 4.694 5.092 -0.398 RESID 134 (H): C 174.270 174.270 173.112 1.158 RESID 134 (H): CA 55.526 55.526 54.970 0.556 RESID 134 (H): CB 28.324 28.324 29.767 -1.443 RESID 134 (H): H 8.054 8.054 8.249 -0.195 RESID 135 (S): N 116.029 116.029 117.975 -1.946 RESID 135 (S): HA 4.695 4.695 4.533 0.162 RESID 135 (S): C 173.834 173.834 172.665 1.169 RESID 135 (S): CA 58.958 58.958 56.744 2.214 RESID 135 (S): CB 63.600 63.600 66.433 -2.833 RESID 135 (S): H 8.523 8.523 8.019 0.504 RESID 136 (V): N 122.838 122.838 119.999 2.839 RESID 136 (V): HA 4.403 4.403 4.258 0.145 RESID 136 (V): C 175.835 175.835 174.347 1.488 RESID 136 (V): CA 62.700 62.700 61.684 1.016 RESID 136 (V): H 8.487 8.487 8.406 0.081 RESID 137 (T): N 119.927 119.927 119.972 -0.045 RESID 137 (T): HA 4.250 4.250 5.381 -1.131 RESID 137 (T): C 172.599 172.599 174.087 -1.488 RESID 137 (T): CA 62.759 62.759 60.443 2.316 RESID 137 (T): CB 68.346 68.346 69.541 -1.195 RESID 137 (T): H 8.644 8.644 8.265 0.379 RESID 138 (S): N 114.617 114.617 123.665 -9.048 RESID 138 (S): HA 5.876 5.876 5.338 0.538 RESID 138 (S): C 172.271 172.271 172.776 -0.505 RESID 138 (S): CA 56.547 56.547 57.440 -0.892 RESID 138 (S): CB 67.405 67.405 66.948 0.457 RESID 138 (S): H 9.298 9.298 8.510 0.788 RESID 139 (Y): N 127.677 127.677 123.949 3.728 RESID 139 (Y): HA 5.625 5.625 4.933 0.692 RESID 139 (Y): C 176.627 176.627 173.538 3.089 RESID 139 (Y): CA 56.492 56.492 56.573 -0.081 RESID 139 (Y): CB 40.290 40.290 43.169 -2.878 RESID 139 (Y): H 9.650 9.650 8.395 1.255 RESID 140 (S): N 116.201 116.201 119.346 -3.145 RESID 140 (S): HA 4.508 4.508 5.083 -0.575 RESID 140 (S): C 179.521 179.521 172.903 6.618 RESID 140 (S): CA 57.788 57.788 56.855 0.933 RESID 140 (S): CB 65.851 65.851 64.003 1.848 RESID 140 (S): H 8.291 8.291 7.727 0.564 RESID 141 (Y): N 128.182 128.182 128.194 -0.012 RESID 141 (Y): HA 3.912 3.912 4.656 -0.744 RESID 141 (Y): C 176.426 176.426 175.268 1.158 RESID 141 (Y): CA 55.361 55.361 59.865 -4.504 RESID 141 (Y): CB 42.188 42.188 40.353 1.835 RESID 141 (Y): H 9.767 9.767 8.749 1.018 RESID 142 (S): N 119.214 119.214 111.716 7.498 RESID 142 (S): HA 3.768 3.768 4.081 -0.313 RESID 142 (S): C 177.070 177.070 173.153 3.917 RESID 142 (S): CA 63.344 63.344 59.303 4.041 RESID 142 (S): CB 64.262 64.262 63.026 1.236 RESID 142 (S): H 8.321 8.321 7.339 0.982 RESID 143 (L): N 120.299 120.299 121.058 -0.759 RESID 143 (L): HA 4.669 4.669 4.528 0.141 RESID 143 (L): C 178.159 178.159 174.243 3.916 RESID 143 (L): CA 55.502 55.502 53.329 2.173 RESID 143 (L): CB 42.191 42.191 44.480 -2.289 RESID 143 (L): H 8.511 8.511 7.701 0.810 RESID 144 (F): N 112.517 112.517 117.179 -4.662 RESID 144 (F): HA 4.125 4.125 4.783 -0.658 RESID 144 (F): C 176.452 176.452 174.828 1.624 RESID 144 (F): CA 57.910 57.910 56.518 1.392 RESID 144 (F): CB 45.427 45.427 40.583 4.845 RESID 144 (F): H 8.313 8.313 8.352 -0.039 RESID 145 (I): N 105.765 105.765 118.926 -13.161 RESID 145 (I): HA 3.546 3.546 4.907 -1.361 RESID 145 (I): C 183.316 183.316 173.463 9.853 RESID 145 (I): CA 63.144 63.144 59.648 3.496 RESID 145 (I): CB 37.249 37.249 42.344 -5.095 RESID 145 (I): H 7.602 7.602 9.045 -1.443 RESID 146 (V): N 119.305 119.305 121.797 -2.492 RESID 146 (V): HA 5.904 5.904 5.494 0.410 RESID 146 (V): C 176.556 176.556 174.580 1.976 RESID 146 (V): CA 57.787 57.787 59.559 -1.772 RESID 146 (V): CB 34.782 34.782 35.958 -1.176 RESID 146 (V): H 9.580 9.580 8.294 1.286 RESID 147 (S): N 120.007 120.007 114.573 5.434 RESID 147 (S): HA 5.158 5.158 4.388 0.770 RESID 147 (S): C 177.083 177.083 172.422 4.661 RESID 147 (S): CA 58.183 58.183 55.513 2.670 RESID 147 (S): CB 66.286 66.286 64.737 1.549 RESID 147 (S): H 7.968 7.968 7.962 0.006 RESID 148 (Q): N 116.765 116.765 119.746 -2.981 RESID 148 (Q): HA 5.398 5.398 5.000 0.398 RESID 148 (Q): C 174.159 174.159 174.573 -0.414 RESID 148 (Q): CA 55.549 55.549 54.304 1.245 RESID 148 (Q): CB 30.976 30.976 32.875 -1.899 RESID 148 (Q): H 8.535 8.535 8.574 -0.039 RESID 149 (G): N 115.599 115.599 112.010 3.589 RESID 149 (G): C 174.134 174.134 174.242 -0.108 RESID 149 (G): CA 45.768 45.768 43.634 2.134 RESID 149 (G): H 8.608 8.608 9.010 -0.402 RESID 150 (E): N 124.732 124.732 126.112 -1.380 RESID 150 (E): HA 4.721 4.721 4.195 0.526 RESID 150 (E): C 179.384 179.384 177.025 2.359 RESID 150 (E): CA 59.995 59.995 57.654 2.341 RESID 150 (E): CB 29.760 29.760 30.102 -0.342 RESID 150 (E): H 9.024 9.024 8.221 0.803 RESID 151 (E): N 115.633 115.633 120.846 -5.213 RESID 151 (E): HA 4.043 4.043 4.072 -0.029 RESID 151 (E): C 177.697 177.697 177.467 0.230 RESID 151 (E): CA 58.404 58.404 59.034 -0.630 RESID 151 (E): CB 29.827 29.827 29.552 0.275 RESID 151 (E): H 8.902 8.902 7.943 0.959 RESID 152 (T): N 106.824 106.824 111.081 -4.257 RESID 152 (T): HA 4.184 4.184 4.422 -0.238 RESID 152 (T): C 176.317 176.317 174.322 1.995 RESID 152 (T): CA 62.133 62.133 62.031 0.102 RESID 152 (T): CB 68.241 68.241 69.193 -0.952 RESID 152 (T): H 7.669 7.669 7.692 -0.023 RESID 153 (G): N 110.862 110.862 108.797 2.065 RESID 153 (G): C 174.396 174.396 173.483 0.913 RESID 153 (G): CA 47.597 47.597 44.962 2.635 RESID 153 (G): H 7.539 7.539 7.570 -0.031 RESID 154 (A): N 130.486 130.486 123.263 7.223 RESID 154 (A): HA 4.467 4.467 4.624 -0.157 RESID 154 (A): C 176.228 176.228 175.947 0.281 RESID 154 (A): CA 52.091 52.091 50.964 1.127 RESID 154 (A): CB 18.354 18.354 21.141 -2.787 RESID 154 (A): H 8.915 8.915 8.152 0.763 RESID 155 (M): N 116.154 116.154 111.734 4.420 RESID 155 (M): HA 5.019 5.019 5.011 0.008 RESID 155 (M): C 174.578 174.578 174.204 0.374 RESID 155 (M): CA 53.488 53.488 55.447 -1.959 RESID 155 (M): CB 35.188 35.188 36.479 -1.291 RESID 155 (M): H 7.793 7.793 8.710 -0.917 RESID 156 (M): N 119.574 119.574 118.826 0.748 RESID 156 (M): HA 4.528 4.528 4.845 -0.317 RESID 156 (M): C 173.509 173.509 173.302 0.207 RESID 156 (M): CA 54.727 54.727 55.771 -1.044 RESID 156 (M): CB 36.039 36.039 37.090 -1.051 RESID 156 (M): H 8.991 8.991 8.083 0.908 RESID 157 (A): N 127.350 127.350 128.848 -1.498 RESID 157 (A): HA 5.711 5.711 4.657 1.054 RESID 157 (A): C 175.971 175.971 175.248 0.723 RESID 157 (A): CA 49.602 49.602 51.209 -1.607 RESID 157 (A): CB 22.267 22.267 19.226 3.041 RESID 157 (A): H 8.609 8.609 8.544 0.065 RESID 158 (A): N 121.831 121.831 126.208 -4.377 RESID 158 (A): HA 5.568 5.568 4.715 0.853 RESID 158 (A): C 174.008 174.008 176.141 -2.133 RESID 158 (A): CA 50.330 50.330 50.198 0.132 RESID 158 (A): CB 25.748 25.748 22.250 3.498 RESID 158 (A): H 9.146 9.146 9.092 0.054 RESID 159 (G): N 116.463 116.463 107.089 9.374 RESID 159 (G): CA 43.460 43.460 43.714 -0.254 RESID 159 (G): H 7.337 7.337 8.404 -1.067 RESID 160 (P): HA 4.418 4.418 4.440 -0.022 RESID 160 (P): C 173.574 173.574 175.208 -1.634 RESID 160 (P): CA 63.134 63.134 61.746 1.388 RESID 160 (P): CB 35.776 35.776 33.502 2.273 RESID 161 (L): N 113.660 113.660 115.158 -1.498 RESID 161 (L): HA 4.724 4.724 4.712 0.012 RESID 161 (L): CA 52.278 52.278 52.847 -0.569 RESID 161 (L): CB 40.273 40.273 44.859 -4.586 RESID 161 (L): H 6.743 6.743 8.078 -1.335 RESID 162 (I): N 119.348 119.348 121.185 -1.837 RESID 162 (I): HA 4.512 4.512 4.622 -0.110 RESID 162 (I): C 176.631 176.631 174.665 1.966 RESID 162 (I): CA 61.178 61.178 60.312 0.866 RESID 162 (I): CB 42.176 42.176 41.130 1.046 RESID 162 (I): H 7.631 7.631 8.785 -1.154 RESID 163 (I): N 131.372 131.372 125.796 5.576 RESID 163 (I): HA 4.968 4.968 4.649 0.319 RESID 163 (I): C 175.136 175.136 174.939 0.197 RESID 163 (I): CA 60.075 60.075 59.682 0.393 RESID 163 (I): CB 39.666 39.666 39.939 -0.273 RESID 163 (I): H 9.319 9.319 8.021 1.298 RESID 164 (T): N 124.446 124.446 122.815 1.631 RESID 164 (T): HA 5.149 5.149 4.397 0.752 RESID 164 (T): CA 61.885 61.885 61.664 0.221 RESID 164 (T): CB 70.159 70.159 69.123 1.036 RESID 164 (T): H 9.732 9.732 8.342 1.390 RESID 165 (V): N 121.295 121.295 128.808 -7.513 RESID 165 (V): HA 4.830 4.830 4.509 0.321 RESID 165 (V): C 174.200 174.200 174.890 -0.690 RESID 165 (V): CA 61.008 61.008 60.799 0.209 RESID 165 (V): CB 33.635 33.635 32.257 1.378 RESID 165 (V): H 8.629 8.629 7.899 0.730 RESID 166 (T): N 121.980 121.980 123.097 -1.117 RESID 166 (T): HA 5.381 5.381 4.802 0.579 RESID 166 (T): CA 57.194 57.194 59.810 -2.616 RESID 166 (T): CB 66.403 66.403 70.253 -3.850 RESID 166 (T): H 9.533 9.533 8.355 1.178 RESID 167 (P): HA 4.276 4.276 4.531 -0.255 RESID 167 (P): C 176.397 176.397 176.120 0.277 RESID 167 (P): CA 57.079 57.079 62.722 -5.643 RESID 167 (P): CB 33.883 33.883 32.903 0.980 RESID 168 (N): N 118.434 118.434 114.795 3.639 RESID 168 (N): HA 4.524 4.524 4.714 -0.190 RESID 168 (N): C 175.354 175.354 175.467 -0.113 RESID 168 (N): CA 55.236 55.236 53.040 2.196 RESID 168 (N): CB 38.576 38.576 39.803 -1.227 RESID 168 (N): H 7.939 7.939 8.298 -0.359 RESID 169 (T): N 111.639 111.639 114.348 -2.709 RESID 169 (T): HA 4.347 4.347 4.254 0.093 RESID 169 (T): C 173.008 173.008 174.656 -1.648 RESID 169 (T): CA 60.692 60.692 63.845 -3.153 RESID 169 (T): CB 70.435 70.435 69.609 0.827 RESID 169 (T): H 7.781 7.781 7.844 -0.063 RESID 170 (A): N 124.543 124.543 129.811 -5.268 RESID 170 (A): HA 4.294 4.294 4.199 0.095 RESID 170 (A): C 178.037 178.037 177.308 0.729 RESID 170 (A): CA 52.970 52.970 54.072 -1.103 RESID 170 (A): CB 19.011 19.011 19.683 -0.672 RESID 170 (A): H 8.194 8.194 8.433 -0.239 RESID 171 (I): N 120.451 120.451 116.612 3.839 RESID 171 (I): HA 4.712 4.712 4.342 0.370 RESID 171 (I): C 174.085 174.085 175.019 -0.934 RESID 171 (I): CA 63.949 63.949 60.034 3.915 RESID 171 (I): CB 45.525 45.525 41.506 4.019 RESID 171 (I): H 8.266 8.266 7.691 0.576 RESID 172 (S): N 117.420 117.420 119.484 -2.064 RESID 172 (S): HA 5.480 5.480 4.800 0.680 RESID 172 (S): C 176.221 176.221 172.724 3.497 RESID 172 (S): CA 58.100 58.100 57.634 0.466 RESID 172 (S): CB 65.095 65.095 63.498 1.597 RESID 172 (S): H 8.027 8.027 8.704 -0.677 RESID 173 (D): N 121.622 121.622 122.582 -0.960 RESID 173 (D): HA 4.787 4.787 4.528 0.259 RESID 173 (D): C 178.117 178.117 175.593 2.524 RESID 173 (D): CA 52.061 52.061 53.376 -1.315 RESID 173 (D): CB 41.583 41.583 42.337 -0.754 RESID 173 (D): H 8.842 8.842 7.999 0.843 RESID 174 (I): N 116.648 116.648 119.906 -3.258 RESID 174 (I): HA 4.340 4.340 4.020 0.320 RESID 174 (I): C 177.125 177.125 174.488 2.637 RESID 174 (I): CA 63.363 63.363 61.059 2.304 RESID 174 (I): CB 39.312 39.312 37.261 2.051 RESID 174 (I): H 8.319 8.319 7.842 0.477 RESID 175 (F): N 119.189 119.189 117.754 1.435 RESID 175 (F): C 179.928 179.928 175.421 4.507 RESID 175 (F): CA 55.478 55.478 56.720 -1.242 RESID 175 (F): CB 42.168 42.168 39.455 2.713 RESID 175 (F): H 8.502 8.502 7.280 1.222 RESID 176 (N): N 121.281 121.281 119.262 2.019 RESID 176 (N): C 178.224 178.224 177.281 0.943 RESID 176 (N): CA 55.110 55.110 54.208 0.902 RESID 176 (N): H 7.144 7.144 8.517 -1.373 RESID 177 (T): N 121.163 121.163 116.712 4.451 RESID 177 (T): HA 5.213 5.213 4.102 1.111 RESID 177 (T): CA 66.827 66.827 64.288 2.539 RESID 177 (T): CB 73.361 73.361 68.826 4.535 RESID 177 (T): H 8.365 8.365 8.715 -0.350 RESID 178 (K): N 123.684 123.684 118.697 4.987 RESID 178 (K): HA 5.585 5.585 4.267 1.318 RESID 178 (K): C 177.062 177.062 175.969 1.093 RESID 178 (K): CA 62.518 62.518 56.644 5.874 RESID 178 (K): CB 32.334 32.334 30.336 1.998 RESID 178 (K): H 8.835 8.835 7.971 0.864 RESID 179 (D): N 123.297 123.297 121.405 1.892 RESID 179 (D): HA 4.717 4.717 4.457 0.260 RESID 179 (D): C 177.961 177.961 175.828 2.133 RESID 179 (D): CA 55.496 55.496 56.504 -1.008 RESID 179 (D): CB 42.182 42.182 41.207 0.975 RESID 179 (D): H 8.516 8.516 8.705 -0.189 RESID 180 (W): N 106.653 106.653 117.093 -10.440 RESID 180 (W): HA 4.410 4.410 4.687 -0.277 RESID 180 (W): CA 58.139 58.139 54.895 3.244 RESID 180 (W): CB 42.171 42.171 28.395 13.776 RESID 180 (W): H 8.328 8.328 8.085 0.243 RESID 181 (R): N 110.386 110.386 120.590 -10.204 RESID 181 (R): HA 4.540 4.540 4.300 0.240 RESID 181 (R): CA 62.958 62.958 55.296 7.662 RESID 181 (R): H 8.524 8.524 7.339 1.185 RESID 182 (L): N 118.093 118.093 121.437 -3.344 RESID 182 (L): C 173.981 173.981 175.254 -1.273 RESID 182 (L): CA 59.285 59.285 53.890 5.395 RESID 182 (L): CB 45.424 45.424 45.518 -0.094 RESID 182 (L): H 7.671 7.671 8.266 -0.595 RESID 183 (T): N 106.754 106.754 115.184 -8.430 RESID 183 (T): HA 4.241 4.241 4.565 -0.324 RESID 183 (T): C 172.066 172.066 172.029 0.037 RESID 183 (T): CA 58.065 58.065 62.370 -4.306 RESID 183 (T): CB 70.063 70.063 71.100 -1.037 RESID 183 (T): H 8.113 8.113 8.085 0.028 RESID 184 (L): N 123.057 123.057 126.956 -3.899 RESID 184 (L): HA 5.413 5.413 4.682 0.731 RESID 184 (L): C 174.350 174.350 173.679 0.671 RESID 184 (L): CA 53.992 53.992 53.783 0.208 RESID 184 (L): CB 39.265 39.265 45.010 -5.745 RESID 184 (L): H 9.398 9.398 9.153 0.245 RESID 185 (Q): N 117.632 117.632 122.761 -5.129 RESID 185 (Q): HA 4.717 4.717 5.152 -0.435 RESID 185 (Q): CA 55.483 55.483 53.278 2.205 RESID 185 (Q): CB 30.669 30.669 33.070 -2.401 RESID 185 (Q): H 8.167 8.167 8.062 0.105 RESID 186 (K): HA 5.090 5.090 4.610 0.480 RESID 186 (K): C 175.550 175.550 173.895 1.655 RESID 186 (K): CA 63.594 63.594 55.920 7.674 RESID 186 (K): CB 34.457 34.457 35.322 -0.865 RESID 186 (K): H 8.417 8.417 8.372 0.045 RESID 187 (E): N 118.780 118.780 118.429 0.351 RESID 187 (E): HA 4.460 4.460 4.603 -0.143 RESID 187 (E): CA 58.148 58.148 54.918 3.230 RESID 187 (E): CB 34.281 34.281 32.349 1.932 RESID 187 (E): H 7.519 7.519 8.329 -0.810 RESID 188 (E): N 111.844 111.844 126.563 -14.719 RESID 188 (E): H 7.408 7.408 8.182 -0.774 RESID 189 (I): N 118.535 118.535 123.759 -5.224 RESID 189 (I): HA 4.534 4.534 4.606 -0.072 RESID 189 (I): C 176.173 176.173 174.848 1.325 RESID 189 (I): CA 57.599 57.599 60.178 -2.579 RESID 189 (I): CB 45.492 45.492 38.666 6.826 RESID 189 (I): H 7.324 7.324 7.915 -0.591 RESID 190 (T): N 104.686 104.686 123.655 -18.969 RESID 190 (T): HA 4.034 4.034 4.629 -0.595 RESID 190 (T): C 173.997 173.997 172.953 1.044 RESID 190 (T): CA 62.277 62.277 61.775 0.502 RESID 190 (T): CB 72.017 72.017 71.201 0.816 RESID 190 (T): H 6.776 6.776 9.072 -2.296 RESID 191 (I): N 128.396 128.396 127.750 0.646 RESID 191 (I): HA 5.032 5.032 4.239 0.793 RESID 191 (I): C 174.411 174.411 174.912 -0.501 RESID 191 (I): CA 59.216 59.216 59.798 -0.582 RESID 191 (I): CB 40.566 40.566 37.990 2.576 RESID 191 (I): H 9.473 9.473 9.046 0.427 RESID 192 (G): N 115.274 115.274 115.747 -0.473 RESID 192 (G): C 172.887 172.887 172.492 0.395 RESID 192 (G): CA 44.080 44.080 44.598 -0.518 RESID 192 (G): H 9.523 9.523 8.316 1.207 RESID 193 (V): N 122.189 122.189 117.546 4.643 RESID 193 (V): HA 5.010 5.010 4.666 0.344 RESID 193 (V): C 174.625 174.625 174.039 0.586 RESID 193 (V): CA 61.249 61.249 60.113 1.136 RESID 193 (V): CB 34.874 34.874 31.169 3.705 RESID 193 (V): H 8.716 8.716 7.763 0.953 RESID 194 (K): N 124.417 124.417 123.316 1.101 RESID 194 (K): HA 5.139 5.139 4.539 0.600 RESID 194 (K): C 174.921 174.921 174.793 0.128 RESID 194 (K): CA 53.674 53.674 55.176 -1.502 RESID 194 (K): CB 37.630 37.630 33.811 3.819 RESID 194 (K): H 8.227 8.227 7.947 0.280 RESID 195 (G): N 106.816 106.816 107.509 -0.693 RESID 195 (G): C 172.517 172.517 174.179 -1.662 RESID 195 (G): CA 46.547 46.547 44.300 2.247 RESID 195 (G): H 8.113 8.113 8.247 -0.134 RESID 196 (F): N 113.526 113.526 118.730 -5.204 RESID 196 (F): HA 4.777 4.777 4.243 0.534 RESID 196 (F): C 175.137 175.137 174.309 0.828 RESID 196 (F): CA 57.137 57.137 57.521 -0.384 RESID 196 (F): CB 41.190 41.190 37.908 3.282 RESID 196 (F): H 7.657 7.657 8.032 -0.375 RESID 197 (Q): N 122.439 122.439 122.686 -0.247 RESID 197 (Q): HA 4.164 4.164 4.351 -0.187 RESID 197 (Q): C 178.144 178.144 174.531 3.613 RESID 197 (Q): CA 58.311 58.311 57.079 1.232 RESID 197 (Q): CB 29.233 29.233 31.054 -1.821 RESID 197 (Q): H 8.346 8.346 8.798 -0.452 RESID 198 (V): N 118.821 118.821 116.235 2.586 RESID 198 (V): HA 3.867 3.867 4.223 -0.356 RESID 198 (V): C 175.200 175.200 174.743 0.457 RESID 198 (V): CA 57.801 57.801 60.479 -2.678 RESID 198 (V): H 8.009 8.009 7.469 0.540 RESID 199 (V): N 109.916 109.916 123.351 -13.435 RESID 199 (V): HA 5.777 5.777 4.537 1.240 RESID 199 (V): C 175.785 175.785 176.168 -0.383 RESID 199 (V): CA 58.674 58.674 62.761 -4.087 RESID 199 (V): CB 36.651 36.651 29.052 7.599 RESID 199 (V): H 8.739 8.739 8.343 0.396 RESID 200 (T): N 116.695 116.695 123.189 -6.494 RESID 200 (T): HA 5.221 5.221 4.651 0.570 RESID 200 (T): CA 58.077 58.077 60.355 -2.278 RESID 200 (T): CB 72.487 72.487 70.347 2.140 RESID 200 (T): H 8.426 8.426 8.365 0.061 RESID 201 (P): HA 4.159 4.159 4.965 -0.806 RESID 201 (P): C 177.755 177.755 177.527 0.228 RESID 201 (P): CA 63.880 63.880 63.116 0.764 RESID 201 (P): CB 32.499 32.499 30.553 1.946 RESID 202 (L): N 123.134 123.134 121.150 1.984 RESID 202 (L): HA 4.720 4.720 4.377 0.343 RESID 202 (L): C 177.622 177.622 176.897 0.725 RESID 202 (L): CA 55.446 55.446 54.433 1.013 RESID 202 (L): CB 41.032 41.032 39.190 1.842 RESID 202 (L): H 8.149 8.149 8.444 -0.295 N HA C CA CB H RESID 3 (I): -0.667 0.308 0.181 -2.310 0.141 -0.201 RESID 4 (E): 7.266 0.232 -0.780 -1.520 3.369 0.192 RESID 5 (I): 3.005 -0.114 3.387 0.230 -0.265 0.920 RESID 6 (Y): -10.454 -0.835 ----- 3.683 ----- -1.018 RESID 7 (P): ----- -0.036 -1.488 -7.605 4.262 ----- RESID 8 (D): -3.079 0.219 1.498 -1.037 -1.419 -0.424 RESID 9 (D): 4.223 -0.244 2.365 1.598 -1.593 0.189 RESID 10 (G): 0.029 ----- 1.990 0.291 ----- 0.522 RESID 11 (N): 1.344 -0.326 1.394 0.557 -2.160 0.494 RESID 12 (T): 6.318 1.051 -3.243 -4.965 2.553 0.627 RESID 13 (L): -11.918 0.337 ----- 3.203 ----- -0.404 RESID 14 (P): ----- -0.347 -1.982 -4.710 4.159 ----- RESID 15 (Y): -3.539 0.222 -2.005 -1.751 0.452 0.314 RESID 16 (Q): 8.177 1.438 0.012 3.974 -0.753 -0.478 RESID 17 (V): 1.256 -0.583 -0.369 1.367 -0.810 0.146 RESID 18 (F): -1.243 0.105 2.844 -2.562 1.637 0.783 RESID 19 (L): -2.542 -0.136 0.965 3.757 2.133 -0.272 RESID 20 (N): 9.644 -0.177 -1.227 1.669 -0.845 -0.245 RESID 21 (L): 5.346 0.348 0.896 0.301 -2.934 1.283 RESID 22 (E): 5.606 0.043 1.063 1.132 0.539 -0.493 RESID 23 (N): -4.476 -0.124 0.866 -1.151 -2.797 0.475 RESID 24 (E): 2.885 -0.704 0.495 0.779 -3.058 -0.130 RESID 25 (H): 2.648 -0.468 1.498 3.500 -2.342 0.749 RESID 26 (Y): -5.628 0.668 -2.571 -2.922 -0.752 -0.898 RESID 27 (Y): 2.823 -0.399 0.910 2.000 0.688 -0.521 RESID 28 (A): 3.126 -0.287 2.683 3.654 -2.706 0.534 RESID 29 (Q): 0.962 -0.239 0.332 1.753 -0.625 0.169 RESID 30 (A): 2.234 0.175 1.892 2.178 2.811 0.693 RESID 31 (I): -1.762 -0.325 0.966 -1.181 -2.367 0.695 RESID 32 (Q): 1.704 -0.142 1.457 0.882 -0.536 -0.059 RESID 33 (L): 9.100 -0.664 0.186 4.851 1.859 0.224 RESID 34 (A): -6.945 -0.893 1.225 -1.349 -0.891 0.378 RESID 35 (Q): -0.464 -0.275 0.655 -0.196 0.187 -0.335 RESID 36 (L): 2.476 -0.424 -0.739 0.791 -0.102 -0.143 RESID 37 (F): -9.621 0.531 -1.009 -3.427 -1.097 -2.470 RESID 38 (A): 0.356 -0.359 -0.080 1.826 2.212 -1.605 RESID 39 (H): -6.836 0.186 -0.072 -3.109 -3.563 1.214 RESID 40 (E): 5.632 0.295 -1.431 -1.814 -4.200 0.068 RESID 41 (V): -5.021 0.808 -0.443 -1.247 2.721 0.316 RESID 42 (D): -0.287 -0.416 -0.065 2.342 -2.393 0.998 RESID 43 (D): 0.431 0.276 0.637 -3.733 0.719 -0.257 RESID 44 (N): -0.269 0.376 -0.233 -2.079 0.157 0.310 RESID 45 (G): 2.489 ----- 0.813 0.688 ----- -0.167 RESID 46 (Q): 2.597 0.045 1.188 0.970 -0.097 0.688 RESID 47 (L): -8.318 0.983 -1.403 0.832 0.383 0.338 RESID 48 (D): 0.802 0.107 -0.082 -0.660 0.145 0.846 RESID 49 (L): -1.348 -0.314 1.120 2.048 1.636 0.132 RESID 50 (A): -1.626 -0.088 3.015 0.934 -1.504 -0.362 RESID 51 (K): 2.072 -0.501 1.642 2.284 0.115 0.228 RESID 52 (A): -0.483 0.070 -0.527 1.835 -0.855 0.500 RESID 53 (L): 1.874 0.223 1.419 0.762 -0.268 0.976 RESID 54 (K): 1.036 -0.177 0.705 1.123 -0.292 -0.486 RESID 55 (K): -0.583 -0.018 0.479 -0.946 -0.626 0.364 RESID 56 (A): -0.809 -0.262 0.333 0.584 -0.150 0.171 RESID 57 (Q): -2.255 -0.269 0.026 0.594 0.399 0.582 RESID 58 (A): -1.445 -0.170 0.341 0.773 -0.392 -0.101 RESID 59 (Q): -0.056 0.348 ----- -2.851 -0.229 0.157 RESID 60 (P): ----- 0.242 0.433 -0.885 0.066 ----- RESID 61 (D): -1.501 -0.024 -0.129 -0.928 -2.073 0.066 RESID 62 (L): -0.894 0.641 0.973 -0.367 0.469 -0.280 RESID 63 (A): 5.364 -0.213 0.827 0.803 -0.044 0.714 RESID 64 (I): 6.877 0.493 1.450 -1.267 1.048 0.538 RESID 65 (I): -2.373 0.237 -0.824 -1.031 1.499 0.622 RESID 66 (A): -1.614 -0.108 -0.286 1.015 0.880 -0.524 RESID 67 (T): 9.827 -0.336 3.614 -0.869 -5.593 -0.215 RESID 68 (N): 5.773 -0.937 3.136 3.656 2.004 0.177 RESID 69 (N): 0.351 0.219 -0.969 1.287 -3.438 -0.442 RESID 70 (M): 6.084 -0.101 1.314 0.200 -0.320 -0.059 RESID 71 (T): 4.571 0.582 0.043 0.946 1.875 0.068 RESID 72 (L): 1.364 -0.049 -0.060 0.105 0.008 0.739 RESID 73 (K): 1.919 0.820 -1.356 0.850 6.345 0.083 RESID 74 (K): 3.058 -0.386 -0.895 1.074 0.472 -0.407 RESID 75 (S): 2.189 0.315 1.063 -0.653 -1.392 -0.173 RESID 76 (F): -5.189 0.229 3.218 0.632 2.792 -1.124 RESID 77 (S): -2.606 0.664 0.629 2.032 -0.198 0.680 RESID 78 (T): -4.275 0.064 -1.086 -2.194 2.968 -0.580 RESID 79 (L): 0.527 0.701 0.118 0.377 0.742 -0.141 RESID 80 (S): -4.021 -0.082 -2.023 -4.638 -0.234 -0.585 RESID 81 (A): -1.236 0.232 -3.578 -0.452 3.132 1.209 RESID 82 (L): 4.902 0.861 -6.755 -6.159 2.086 1.495 RESID 83 (T): 10.022 0.081 1.069 -10.014 ----- 0.044 RESID 84 (T): -1.810 -0.189 -1.033 -0.034 0.476 -0.172 RESID 85 (T): 0.631 -0.131 -0.136 1.379 0.167 -0.643 RESID 86 (L): -2.556 0.024 0.430 1.759 ----- 0.003 RESID 87 (S): -0.657 0.345 0.797 -2.936 1.345 0.518 RESID 88 (E): -8.119 0.319 -1.721 -1.258 -1.297 0.631 RESID 89 (Q): 6.114 0.450 -1.707 -1.857 1.326 0.403 RESID 90 (L): -2.597 0.228 -0.328 0.019 -0.376 0.071 RESID 91 (K): 3.710 0.374 -3.193 -1.512 2.365 0.609 RESID 92 (I): 0.013 0.142 -0.044 1.782 11.952 -0.364 RESID 93 (E): -10.697 0.526 0.574 -1.067 -4.773 -1.619 RESID 94 (G): 2.646 ----- -0.671 0.501 ----- 0.540 RESID 95 (V): -3.292 -0.006 2.311 2.672 3.018 0.249 RESID 96 (L): -2.480 0.321 0.104 -0.783 -0.007 1.142 RESID 97 (G): 5.829 ----- -1.017 1.196 ----- 0.406 RESID 98 (I): -4.771 0.114 -0.481 -4.324 -1.531 0.402 RESID 99 (S): -6.576 -0.082 -1.058 -0.013 -0.046 0.321 RESID 100 (Q): -2.072 0.280 0.478 -2.553 2.452 -0.104 RESID 101 (D): -6.300 -0.785 3.901 2.709 -2.518 -0.059 RESID 102 (T): 8.778 0.354 1.966 -2.710 -4.382 -0.239 RESID 103 (Y): 2.646 -0.190 -1.256 -2.399 0.406 0.590 RESID 104 (I): 7.015 0.104 -3.526 -3.156 3.556 0.630 RESID 105 (Q): 3.587 ----- 3.770 -1.119 0.919 -1.114 RESID 106 (N): 1.214 -0.370 1.662 3.108 3.155 -0.830 RESID 107 (I): -4.282 -0.479 -0.681 1.111 -4.639 0.260 RESID 108 (L): 1.431 0.370 -2.975 -0.752 0.929 0.328 RESID 109 (S): 14.912 0.431 1.295 -3.408 1.586 0.287 RESID 110 (H): 0.388 -0.459 -3.205 ----- ----- 0.488 RESID 111 (A): 1.685 -0.038 -3.385 1.238 -0.223 0.744 RESID 112 (F): 5.173 ----- 1.912 0.890 2.656 0.730 RESID 113 (C): 1.999 -0.136 4.548 -5.317 2.703 0.495 RESID 114 (D): -3.621 0.128 2.563 -1.851 ----- -0.820 RESID 115 (L): -0.920 0.278 ----- 2.264 -2.600 -0.119 RESID 116 (E): ----- -0.029 0.909 0.694 -5.509 ----- RESID 117 (T): 3.758 -0.429 ----- 3.814 0.405 0.337 RESID 119 (K): ----- ----- -0.442 -1.484 ----- ----- RESID 120 (D): -5.525 0.389 -2.091 -3.684 ----- -0.063 RESID 121 (K): 8.563 1.108 ----- 5.858 ----- 0.702 RESID 122 (P): ----- ----- -1.417 4.726 -3.144 ----- RESID 123 (W): 3.875 0.527 ----- -1.539 3.168 2.042 RESID 124 (F): ----- ----- -0.459 2.896 0.048 ----- RESID 125 (H): -1.300 -0.315 1.906 -0.548 0.722 0.463 RESID 126 (I): -1.670 0.433 0.490 0.573 1.504 1.467 RESID 127 (N): 4.598 -0.152 -0.925 1.396 -2.388 0.511 RESID 128 (A): 1.244 0.355 0.454 -0.494 1.160 -0.182 RESID 129 (Q): 4.485 -0.045 ----- 0.598 -1.532 0.309 RESID 130 (P): ----- ----- 0.924 -0.012 -0.061 ----- RESID 131 (D): -4.292 -0.186 0.249 -0.919 -1.676 0.067 RESID 132 (A): 0.549 -0.105 1.302 0.238 1.341 0.123 RESID 133 (G): 2.107 ----- 1.168 0.159 ----- -0.001 RESID 134 (H): -1.640 -0.398 1.158 0.556 -1.443 -0.195 RESID 135 (S): -1.946 0.162 1.169 2.214 -2.833 0.504 RESID 136 (V): 2.839 0.145 1.488 1.016 ----- 0.081 RESID 137 (T): -0.045 -1.131 -1.488 2.316 -1.195 0.379 RESID 138 (S): -9.048 0.538 -0.505 -0.892 0.457 0.788 RESID 139 (Y): 3.728 0.692 3.089 -0.081 -2.878 1.255 RESID 140 (S): -3.145 -0.575 6.618 0.933 1.848 0.564 RESID 141 (Y): -0.012 -0.744 1.158 -4.504 1.835 1.018 RESID 142 (S): 7.498 -0.313 3.917 4.041 1.236 0.982 RESID 143 (L): -0.759 0.141 3.916 2.173 -2.289 0.810 RESID 144 (F): -4.662 -0.658 1.624 1.392 4.845 -0.039 RESID 145 (I): -13.161 -1.361 9.853 3.496 -5.095 -1.443 RESID 146 (V): -2.492 0.410 1.976 -1.772 -1.176 1.286 RESID 147 (S): 5.434 0.770 4.661 2.670 1.549 0.006 RESID 148 (Q): -2.981 0.398 -0.414 1.245 -1.899 -0.039 RESID 149 (G): 3.589 ----- -0.108 2.134 ----- -0.402 RESID 150 (E): -1.380 0.526 2.359 2.341 -0.342 0.803 RESID 151 (E): -5.213 -0.029 0.230 -0.630 0.275 0.959 RESID 152 (T): -4.257 -0.238 1.995 0.102 -0.952 -0.023 RESID 153 (G): 2.065 ----- 0.913 2.635 ----- -0.031 RESID 154 (A): 7.223 -0.157 0.281 1.127 -2.787 0.763 RESID 155 (M): 4.420 0.008 0.374 -1.959 -1.291 -0.917 RESID 156 (M): 0.748 -0.317 0.207 -1.044 -1.051 0.908 RESID 157 (A): -1.498 1.054 0.723 -1.607 3.041 0.065 RESID 158 (A): -4.377 0.853 -2.133 0.132 3.498 0.054 RESID 159 (G): 9.374 ----- ----- -0.254 ----- -1.067 RESID 160 (P): ----- -0.022 -1.634 1.388 2.273 ----- RESID 161 (L): -1.498 0.012 ----- -0.569 -4.586 -1.335 RESID 162 (I): -1.837 -0.110 1.966 0.866 1.046 -1.154 RESID 163 (I): 5.576 0.319 0.197 0.393 -0.273 1.298 RESID 164 (T): 1.631 0.752 ----- 0.221 1.036 1.390 RESID 165 (V): -7.513 0.321 -0.690 0.209 1.378 0.730 RESID 166 (T): -1.117 0.579 ----- -2.616 -3.850 1.178 RESID 167 (P): ----- -0.255 0.277 -5.643 0.980 ----- RESID 168 (N): 3.639 -0.190 -0.113 2.196 -1.227 -0.359 RESID 169 (T): -2.709 0.093 -1.648 -3.153 0.827 -0.063 RESID 170 (A): -5.268 0.095 0.729 -1.103 -0.672 -0.239 RESID 171 (I): 3.839 0.370 -0.934 3.915 4.019 0.576 RESID 172 (S): -2.064 0.680 3.497 0.466 1.597 -0.677 RESID 173 (D): -0.960 0.259 2.524 -1.315 -0.754 0.843 RESID 174 (I): -3.258 0.320 2.637 2.304 2.051 0.477 RESID 175 (F): 1.435 ----- 4.507 -1.242 2.713 1.222 RESID 176 (N): 2.019 ----- 0.943 0.902 ----- -1.373 RESID 177 (T): 4.451 1.111 ----- 2.539 4.535 -0.350 RESID 178 (K): 4.987 1.318 1.093 5.874 1.998 0.864 RESID 179 (D): 1.892 0.260 2.133 -1.008 0.975 -0.189 RESID 180 (W): -10.440 -0.277 ----- 3.244 13.776 0.243 RESID 181 (R): -10.204 0.240 ----- 7.662 ----- 1.185 RESID 182 (L): -3.344 ----- -1.273 5.395 -0.094 -0.595 RESID 183 (T): -8.430 -0.324 0.037 -4.306 -1.037 0.028 RESID 184 (L): -3.899 0.731 0.671 0.208 -5.745 0.245 RESID 185 (Q): -5.129 -0.435 ----- 2.205 -2.401 0.105 RESID 186 (K): ----- 0.480 1.655 7.674 -0.865 0.045 RESID 187 (E): 0.351 -0.143 ----- 3.230 1.932 -0.810 RESID 188 (E): -14.719 ----- ----- ----- ----- -0.774 RESID 189 (I): -5.224 -0.072 1.325 -2.579 6.826 -0.591 RESID 190 (T): -18.969 -0.595 1.044 0.502 0.816 -2.296 RESID 191 (I): 0.646 0.793 -0.501 -0.582 2.576 0.427 RESID 192 (G): -0.473 ----- 0.395 -0.518 ----- 1.207 RESID 193 (V): 4.643 0.344 0.586 1.136 3.705 0.953 RESID 194 (K): 1.101 0.600 0.128 -1.502 3.819 0.280 RESID 195 (G): -0.693 ----- -1.662 2.247 ----- -0.134 RESID 196 (F): -5.204 0.534 0.828 -0.384 3.282 -0.375 RESID 197 (Q): -0.247 -0.187 3.613 1.232 -1.821 -0.452 RESID 198 (V): 2.586 -0.356 0.457 -2.678 ----- 0.540 RESID 199 (V): -13.435 1.240 -0.383 -4.087 7.599 0.396 RESID 200 (T): -6.494 0.570 ----- -2.278 2.140 0.061 RESID 201 (P): ----- -0.806 0.228 0.764 1.946 ----- RESID 202 (L): 1.984 0.343 0.725 1.013 1.842 -0.295 DATA CS_STAT_INFO N RMS: 5.071 ppm Count: 188 Average Difference: 0.195 +/- 5.081 ppm DATA CS_STAT_INFO HA RMS: 0.488 ppm Count: 200 Average Difference: -0.077 +/- 0.483 ppm DATA CS_STAT_INFO C RMS: 1.969 ppm Count: 181 Average Difference: -0.503 +/- 1.909 ppm DATA CS_STAT_INFO CA RMS: 2.528 ppm Count: 198 Average Difference: -0.132 +/- 2.531 ppm DATA CS_STAT_INFO CB RMS: 2.724 ppm Count: 176 Average Difference: -0.344 +/- 2.710 ppm DATA CS_STAT_INFO HN RMS: 0.706 ppm Count: 189 Average Difference: -0.142 +/- 0.694 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 2 (S): N 110.845 110.845 115.713 -4.868 RESID 2 (S): HA 4.699 4.699 4.181 0.518 RESID 2 (S): C 173.682 173.682 174.111 -0.429 RESID 2 (S): CA 58.139 58.139 59.066 -0.928 RESID 2 (S): CB 64.156 64.156 62.468 1.688 RESID 2 (S): H 8.128 8.128 8.502 -0.374 RESID 3 (I): N 121.740 121.740 121.826 -0.086 RESID 3 (I): HA 4.472 4.472 4.183 0.289 RESID 3 (I): C 175.412 175.412 175.825 -0.413 RESID 3 (I): CA 60.092 60.092 62.502 -2.410 RESID 3 (I): CB 38.674 38.674 38.712 -0.039 RESID 3 (I): H 7.989 7.989 7.841 0.148 RESID 4 (E): N 125.919 125.919 119.774 6.145 RESID 4 (E): HA 4.536 4.536 4.214 0.322 RESID 4 (E): C 174.727 174.727 175.637 -0.910 RESID 4 (E): CA 55.310 55.310 56.836 -1.526 RESID 4 (E): CB 32.012 32.012 28.681 3.331 RESID 4 (E): H 8.470 8.470 8.029 0.441 RESID 5 (I): N 123.008 123.008 121.861 1.147 RESID 5 (I): HA 4.380 4.380 4.526 -0.146 RESID 5 (I): C 178.551 178.551 175.056 3.495 RESID 5 (I): CA 59.914 59.914 59.691 0.223 RESID 5 (I): CB 39.507 39.507 39.583 -0.076 RESID 5 (I): H 8.222 8.222 8.001 0.221 RESID 6 (Y): N 109.451 109.451 118.867 -9.416 RESID 6 (Y): HA 4.147 4.147 4.935 -0.788 RESID 6 (Y): CA 63.733 63.733 60.183 3.550 RESID 6 (Y): H 7.513 7.513 8.448 -0.935 RESID 7 (P): HA 4.299 4.299 4.143 0.156 RESID 7 (P): C 174.342 174.342 177.810 -3.468 RESID 7 (P): CA 56.962 56.962 65.290 -8.328 RESID 7 (P): CB 34.507 34.507 31.621 2.886 RESID 8 (D): N 117.358 117.358 118.218 -0.860 RESID 8 (D): HA 4.704 4.704 4.402 0.302 RESID 8 (D): C 176.579 176.579 177.132 -0.553 RESID 8 (D): CA 53.354 53.354 56.367 -3.013 RESID 8 (D): CB 40.121 40.121 41.275 -1.154 RESID 8 (D): H 7.904 7.904 8.265 -0.361 RESID 9 (D): N 121.829 121.829 114.028 7.801 RESID 9 (D): HA 4.323 4.323 4.519 -0.196 RESID 9 (D): C 177.323 177.323 175.407 1.916 RESID 9 (D): CA 56.284 56.284 54.300 1.984 RESID 9 (D): CB 40.717 40.717 42.771 -2.054 RESID 9 (D): H 8.196 8.196 7.899 0.297 RESID 10 (G): N 107.549 107.549 107.213 0.336 RESID 10 (G): C 174.186 174.186 173.040 1.146 RESID 10 (G): CA 45.278 45.278 45.211 0.068 RESID 10 (G): H 8.569 8.569 8.047 0.522 RESID 11 (N): N 118.906 118.906 117.655 1.251 RESID 11 (N): HA 4.500 4.500 4.995 -0.495 RESID 11 (N): C 174.569 174.569 173.546 1.023 RESID 11 (N): CA 53.962 53.962 53.722 0.240 RESID 11 (N): CB 37.494 37.494 40.434 -2.940 RESID 11 (N): H 8.401 8.401 7.689 0.712 RESID 12 (T): N 123.337 123.337 118.815 4.522 RESID 12 (T): HA 5.372 5.372 4.280 1.092 RESID 12 (T): C 169.440 169.440 172.829 -3.389 RESID 12 (T): CA 57.228 57.228 62.360 -5.132 RESID 12 (T): CB 72.050 72.050 69.465 2.585 RESID 12 (T): H 8.924 8.924 8.439 0.485 RESID 13 (L): N 113.368 113.368 124.056 -10.688 RESID 13 (L): HA 4.728 4.728 4.405 0.323 RESID 13 (L): CA 58.007 58.007 54.891 3.116 RESID 13 (L): H 7.287 7.287 7.930 -0.643 RESID 14 (P): HA 4.007 4.007 4.286 -0.279 RESID 14 (P): C 174.250 174.250 176.194 -1.944 RESID 14 (P): CA 59.901 59.901 64.511 -4.610 RESID 14 (P): CB 35.910 35.910 31.796 4.114 RESID 15 (Y): N 113.244 113.244 115.236 -1.992 RESID 15 (Y): HA 5.086 5.086 4.661 0.425 RESID 15 (Y): C 173.670 173.670 175.846 -2.176 RESID 15 (Y): CA 57.443 57.443 57.966 -0.523 RESID 15 (Y): CB 39.710 39.710 38.345 1.365 RESID 15 (Y): H 7.966 7.966 7.567 0.399 RESID 16 (Q): N 126.124 126.124 117.790 8.334 RESID 16 (Q): HA 5.531 5.531 4.069 1.462 RESID 16 (Q): C 174.055 174.055 174.232 -0.177 RESID 16 (Q): CA 60.083 60.083 56.573 3.510 RESID 16 (Q): CB 27.234 27.234 26.989 0.245 RESID 16 (Q): H 7.339 7.339 7.763 -0.424 RESID 17 (V): N 119.464 119.464 117.210 2.254 RESID 17 (V): HA 3.766 3.766 4.359 -0.593 RESID 17 (V): C 173.940 173.940 174.621 -0.681 RESID 17 (V): CA 62.021 62.021 59.978 2.043 RESID 17 (V): CB 32.639 32.639 32.953 -0.314 RESID 17 (V): H 7.821 7.821 7.586 0.235 RESID 18 (F): N 125.732 125.732 126.033 -0.301 RESID 18 (F): HA 4.767 4.767 4.749 0.018 RESID 18 (F): C 176.303 176.303 173.343 2.960 RESID 18 (F): CA 57.023 57.023 59.288 -2.265 RESID 18 (F): CB 42.114 42.114 41.314 0.800 RESID 18 (F): H 9.038 9.038 8.792 0.246 RESID 19 (L): N 119.111 119.111 117.770 1.341 RESID 19 (L): HA 4.463 4.463 4.885 -0.422 RESID 19 (L): C 177.889 177.889 176.157 1.732 RESID 19 (L): CA 58.199 58.199 55.346 2.853 RESID 19 (L): CB 42.003 42.003 40.718 1.285 RESID 19 (L): H 8.067 8.067 8.298 -0.231 RESID 20 (N): N 128.285 128.285 118.082 10.203 RESID 20 (N): HA 4.522 4.522 4.649 -0.127 RESID 20 (N): C 173.317 173.317 174.667 -1.350 RESID 20 (N): CA 55.265 55.265 53.994 1.271 RESID 20 (N): CB 38.344 38.344 39.245 -0.901 RESID 20 (N): H 8.604 8.604 8.754 -0.150 RESID 21 (L): N 120.695 120.695 114.897 5.798 RESID 21 (L): HA 4.998 4.998 4.893 0.105 RESID 21 (L): C 176.515 176.515 174.921 1.594 RESID 21 (L): CA 53.286 53.286 53.574 -0.288 RESID 21 (L): CB 42.472 42.472 44.359 -1.887 RESID 21 (L): H 8.460 8.460 7.465 0.995 RESID 22 (E): N 125.375 125.375 121.906 3.469 RESID 22 (E): HA 4.184 4.184 4.411 -0.227 RESID 22 (E): C 176.500 176.500 175.685 0.815 RESID 22 (E): CA 58.476 58.476 56.713 1.763 RESID 22 (E): CB 30.698 30.698 29.830 0.868 RESID 22 (E): H 8.137 8.137 8.825 -0.688 RESID 23 (N): N 117.223 117.223 123.633 -6.410 RESID 23 (N): HA 4.891 4.891 5.088 -0.197 RESID 23 (N): C 175.483 175.483 174.633 0.850 RESID 23 (N): CA 51.654 51.654 52.464 -0.810 RESID 23 (N): CB 39.569 39.569 41.635 -2.066 RESID 23 (N): H 8.826 8.826 8.599 0.227 RESID 24 (E): N 123.855 123.855 120.055 3.800 RESID 24 (E): HA 4.008 4.008 4.421 -0.413 RESID 24 (E): C 177.677 177.677 176.155 1.522 RESID 24 (E): CA 58.284 58.284 56.858 1.426 RESID 24 (E): CB 28.833 28.833 30.204 -1.371 RESID 24 (E): H 8.969 8.969 8.970 -0.001 RESID 25 (H): N 119.645 119.645 115.767 3.878 RESID 25 (H): HA 4.290 4.290 4.799 -0.509 RESID 25 (H): C 176.282 176.282 174.755 1.527 RESID 25 (H): CA 58.186 58.186 54.978 3.208 RESID 25 (H): CB 28.265 28.265 30.669 -2.404 RESID 25 (H): H 8.657 8.657 7.858 0.799 RESID 26 (Y): N 115.549 115.549 121.550 -6.001 RESID 26 (Y): HA 4.723 4.723 4.253 0.470 RESID 26 (Y): C 174.012 174.012 176.515 -2.503 RESID 26 (Y): CA 58.845 58.845 61.013 -2.168 RESID 26 (Y): CB 37.452 37.452 37.755 -0.303 RESID 26 (Y): H 7.534 7.534 8.514 -0.980 RESID 27 (Y): N 122.147 122.147 117.871 4.276 RESID 27 (Y): HA 3.722 3.722 4.238 -0.516 RESID 27 (Y): C 176.238 176.238 175.098 1.140 RESID 27 (Y): CA 62.593 62.593 60.304 2.289 RESID 27 (Y): CB 38.998 38.998 38.764 0.234 RESID 27 (Y): H 7.640 7.640 8.224 -0.584 RESID 28 (A): N 119.007 119.007 115.654 3.353 RESID 28 (A): HA 3.900 3.900 4.436 -0.536 RESID 28 (A): C 180.657 180.657 177.681 2.976 RESID 28 (A): CA 55.707 55.707 52.344 3.363 RESID 28 (A): CB 17.476 17.476 20.419 -2.943 RESID 28 (A): H 8.448 8.448 7.683 0.765 RESID 29 (Q): N 119.820 119.820 119.007 0.813 RESID 29 (Q): HA 3.893 3.893 4.032 -0.139 RESID 29 (Q): C 177.636 177.636 177.485 0.151 RESID 29 (Q): CA 59.005 59.005 57.779 1.226 RESID 29 (Q): CB 27.765 27.765 28.523 -0.758 RESID 29 (Q): H 8.079 8.079 8.165 -0.086 RESID 30 (A): N 121.467 121.467 118.590 2.877 RESID 30 (A): HA 4.057 4.057 3.911 0.146 RESID 30 (A): C 178.910 178.910 177.641 1.269 RESID 30 (A): CA 55.336 55.336 53.731 1.605 RESID 30 (A): CB 20.049 20.049 17.560 2.489 RESID 30 (A): H 7.941 7.941 7.942 -0.001 RESID 31 (I): N 115.706 115.706 116.889 -1.183 RESID 31 (I): HA 3.388 3.388 3.750 -0.362 RESID 31 (I): C 178.574 178.574 177.683 0.891 RESID 31 (I): CA 61.960 61.960 63.164 -1.204 RESID 31 (I): CB 35.538 35.538 37.844 -2.306 RESID 31 (I): H 7.924 7.924 7.292 0.632 RESID 32 (Q): N 120.527 120.527 118.653 1.874 RESID 32 (Q): HA 3.897 3.897 4.045 -0.148 RESID 32 (Q): C 179.467 179.467 177.892 1.575 RESID 32 (Q): CA 59.283 59.283 58.282 1.001 RESID 32 (Q): CB 28.110 28.110 28.717 -0.607 RESID 32 (Q): H 7.831 7.831 7.818 0.013 RESID 33 (L): N 121.489 121.489 111.963 9.526 RESID 33 (L): HA 4.024 4.024 4.681 -0.657 RESID 33 (L): C 177.698 177.698 177.688 0.010 RESID 33 (L): CA 57.997 57.997 53.144 4.853 RESID 33 (L): CB 41.831 41.831 39.973 1.858 RESID 33 (L): H 7.766 7.766 7.444 0.322 RESID 34 (A): N 118.091 118.091 125.034 -6.943 RESID 34 (A): HA 3.020 3.020 3.954 -0.934 RESID 34 (A): C 180.768 180.768 179.590 1.178 RESID 34 (A): CA 53.998 53.998 55.397 -1.399 RESID 34 (A): CB 17.510 17.510 18.507 -0.997 RESID 34 (A): H 7.556 7.556 7.155 0.401 RESID 35 (Q): N 116.676 116.676 116.510 0.166 RESID 35 (Q): HA 3.796 3.796 4.142 -0.346 RESID 35 (Q): C 178.097 178.097 177.618 0.479 RESID 35 (Q): CA 57.865 57.865 57.905 -0.040 RESID 35 (Q): CB 28.009 28.009 27.904 0.105 RESID 35 (Q): H 8.334 8.334 8.563 -0.229 RESID 36 (L): N 121.639 121.639 118.763 2.876 RESID 36 (L): HA 3.839 3.839 4.272 -0.433 RESID 36 (L): C 177.917 177.917 178.496 -0.579 RESID 36 (L): CA 57.894 57.894 56.947 0.947 RESID 36 (L): CB 42.007 42.007 42.196 -0.189 RESID 36 (L): H 7.494 7.494 7.678 -0.184 RESID 37 (F): N 110.907 110.907 119.886 -8.979 RESID 37 (F): HA 4.607 4.607 4.158 0.449 RESID 37 (F): C 175.657 175.657 176.467 -0.810 RESID 37 (F): CA 57.789 57.789 60.113 -2.324 RESID 37 (F): CB 38.606 38.606 39.724 -1.118 RESID 37 (F): H 6.188 6.188 8.616 -2.428 RESID 38 (A): N 117.990 117.990 117.597 0.393 RESID 38 (A): HA 3.407 3.407 3.872 -0.465 RESID 38 (A): C 176.798 176.798 176.626 0.172 RESID 38 (A): CA 55.121 55.121 53.122 1.999 RESID 38 (A): CB 20.249 20.249 18.286 1.963 RESID 38 (A): H 6.927 6.927 8.065 -1.138 RESID 39 (H): N 109.894 109.894 116.497 -6.603 RESID 39 (H): HA 4.732 4.732 4.632 0.100 RESID 39 (H): C 175.839 175.839 176.224 -0.385 RESID 39 (H): CA 54.276 54.276 58.308 -4.032 RESID 39 (H): CB 27.930 27.930 32.391 -4.460 RESID 39 (H): H 8.714 8.714 7.569 1.145 RESID 40 (E): N 123.721 123.721 117.872 5.849 RESID 40 (E): HA 4.700 4.700 4.506 0.194 RESID 40 (E): C 174.477 174.477 175.486 -1.009 RESID 40 (E): CA 53.657 53.657 55.416 -1.759 RESID 40 (E): CB 25.235 25.235 29.360 -4.125 RESID 40 (E): H 7.704 7.704 7.625 0.079 RESID 41 (V): N 109.801 109.801 114.235 -4.434 RESID 41 (V): HA 5.044 5.044 4.305 0.739 RESID 41 (V): C 175.170 175.170 175.625 -0.455 RESID 41 (V): CA 58.201 58.201 59.332 -1.131 RESID 41 (V): CB 35.753 35.753 32.723 3.030 RESID 41 (V): H 7.288 7.288 7.006 0.282 RESID 42 (D): N 119.336 119.336 119.454 -0.118 RESID 42 (D): HA 4.316 4.316 4.758 -0.442 RESID 42 (D): C 177.063 177.063 177.025 0.038 RESID 42 (D): CA 55.380 55.380 53.381 1.999 RESID 42 (D): CB 41.324 41.324 43.778 -2.454 RESID 42 (D): H 8.665 8.665 7.685 0.980 RESID 43 (D): N 121.828 121.828 119.998 1.830 RESID 43 (D): HA 4.316 4.316 4.195 0.121 RESID 43 (D): C 178.148 178.148 177.609 0.539 RESID 43 (D): CA 53.939 53.939 56.908 -2.969 RESID 43 (D): CB 41.732 41.732 40.636 1.096 RESID 43 (D): H 8.511 8.511 8.730 -0.219 RESID 44 (N): N 116.193 116.193 117.435 -1.242 RESID 44 (N): HA 4.850 4.850 4.478 0.372 RESID 44 (N): C 175.670 175.670 175.995 -0.325 RESID 44 (N): CA 52.699 52.699 54.739 -2.040 RESID 44 (N): CB 39.578 39.578 39.354 0.224 RESID 44 (N): H 8.286 8.286 8.089 0.197 RESID 45 (G): N 108.325 108.325 105.522 2.803 RESID 45 (G): C 173.600 173.600 172.596 1.004 RESID 45 (G): CA 45.470 45.470 44.690 0.781 RESID 45 (G): H 8.010 8.010 8.018 -0.008 RESID 46 (Q): N 120.227 120.227 117.389 2.838 RESID 46 (Q): HA 4.300 4.300 4.071 0.229 RESID 46 (Q): C 175.878 175.878 174.718 1.160 RESID 46 (Q): CA 54.075 54.075 53.073 1.002 RESID 46 (Q): CB 29.715 29.715 29.914 -0.199 RESID 46 (Q): H 8.056 8.056 7.292 0.764 RESID 47 (L): N 115.545 115.545 122.333 -6.788 RESID 47 (L): HA 4.695 4.695 3.977 0.718 RESID 47 (L): C 174.340 174.340 175.821 -1.481 RESID 47 (L): CA 56.682 56.682 55.890 0.792 RESID 47 (L): CB 42.708 42.708 42.528 0.180 RESID 47 (L): H 8.714 8.714 8.352 0.362 RESID 48 (D): N 128.549 128.549 127.881 0.668 RESID 48 (D): HA 4.832 4.832 4.784 0.048 RESID 48 (D): C 176.187 176.187 176.355 -0.168 RESID 48 (D): CA 52.023 52.023 52.741 -0.718 RESID 48 (D): CB 42.129 42.129 42.196 -0.067 RESID 48 (D): H 8.954 8.954 8.131 0.823 RESID 49 (L): N 125.216 125.216 126.590 -1.374 RESID 49 (L): HA 3.931 3.931 4.220 -0.289 RESID 49 (L): C 178.573 178.573 177.611 0.962 RESID 49 (L): CA 58.097 58.097 56.595 1.502 RESID 49 (L): CB 42.064 42.064 40.619 1.445 RESID 49 (L): H 8.964 8.964 8.904 0.060 RESID 50 (A): N 121.199 121.199 122.265 -1.066 RESID 50 (A): HA 4.081 4.081 4.189 -0.108 RESID 50 (A): C 181.434 181.434 178.453 2.981 RESID 50 (A): CA 55.341 55.341 54.322 1.019 RESID 50 (A): CB 17.839 17.839 19.375 -1.536 RESID 50 (A): H 8.108 8.108 8.309 -0.201 RESID 51 (K): N 120.307 120.307 118.226 2.081 RESID 51 (K): HA 3.924 3.924 4.472 -0.548 RESID 51 (K): C 180.089 180.089 178.564 1.525 RESID 51 (K): CA 59.879 59.879 57.554 2.325 RESID 51 (K): CB 33.168 33.168 33.325 -0.157 RESID 51 (K): H 7.833 7.833 7.691 0.142 RESID 52 (A): N 123.136 123.136 123.398 -0.262 RESID 52 (A): HA 4.254 4.254 4.245 0.009 RESID 52 (A): C 177.962 177.962 178.493 -0.531 RESID 52 (A): CA 55.948 55.948 54.066 1.883 RESID 52 (A): CB 17.214 17.214 18.155 -0.941 RESID 52 (A): H 9.070 9.070 8.737 0.333 RESID 53 (L): N 120.525 120.525 119.120 1.405 RESID 53 (L): HA 4.331 4.331 4.159 0.172 RESID 53 (L): C 178.745 178.745 177.385 1.360 RESID 53 (L): CA 58.017 58.017 57.130 0.887 RESID 53 (L): CB 41.701 41.701 42.084 -0.383 RESID 53 (L): H 8.614 8.614 7.657 0.957 RESID 54 (K): N 118.646 118.646 118.096 0.550 RESID 54 (K): HA 4.019 4.019 4.196 -0.177 RESID 54 (K): C 179.576 179.576 179.067 0.509 RESID 54 (K): CA 59.384 59.384 57.845 1.539 RESID 54 (K): CB 32.324 32.324 32.499 -0.175 RESID 54 (K): H 7.415 7.415 7.927 -0.512 RESID 55 (K): N 120.303 120.303 121.009 -0.706 RESID 55 (K): HA 4.119 4.119 4.075 0.044 RESID 55 (K): C 179.095 179.095 178.847 0.248 RESID 55 (K): CA 58.222 58.222 59.407 -1.185 RESID 55 (K): CB 31.692 31.692 32.245 -0.553 RESID 55 (K): H 7.968 7.968 7.771 0.197 RESID 56 (A): N 121.141 121.141 121.582 -0.441 RESID 56 (A): HA 4.103 4.103 4.301 -0.198 RESID 56 (A): C 179.853 179.853 179.178 0.675 RESID 56 (A): CA 55.389 55.389 54.811 0.578 RESID 56 (A): CB 18.272 18.272 18.402 -0.130 RESID 56 (A): H 8.459 8.459 8.405 0.054 RESID 57 (Q): N 115.455 115.455 116.281 -0.826 RESID 57 (Q): HA 3.947 3.947 4.158 -0.211 RESID 57 (Q): C 176.579 176.579 176.502 0.077 RESID 57 (Q): CA 57.942 57.942 57.054 0.888 RESID 57 (Q): CB 28.596 28.596 28.521 0.075 RESID 57 (Q): H 8.324 8.324 7.779 0.545 RESID 58 (A): N 118.966 118.966 120.499 -1.533 RESID 58 (A): HA 4.336 4.336 4.497 -0.161 RESID 58 (A): C 177.280 177.280 177.187 0.093 RESID 58 (A): CA 52.056 52.056 51.390 0.666 RESID 58 (A): CB 19.187 19.187 19.713 -0.526 RESID 58 (A): H 7.305 7.305 7.377 -0.072 RESID 59 (Q): N 119.797 119.797 120.102 -0.305 RESID 59 (Q): HA 4.668 4.668 4.326 0.342 RESID 59 (Q): CA 52.192 52.192 55.163 -2.971 RESID 59 (Q): CB 28.427 28.427 28.539 -0.112 RESID 59 (Q): H 7.470 7.470 7.313 0.157 RESID 60 (P): HA 4.431 4.431 4.170 0.261 RESID 60 (P): C 177.027 177.027 176.481 0.546 RESID 60 (P): CA 64.286 64.286 65.305 -1.019 RESID 60 (P): CB 32.110 32.110 32.120 -0.010 RESID 61 (D): N 114.032 114.032 114.222 -0.190 RESID 61 (D): HA 4.568 4.568 4.575 -0.007 RESID 61 (D): C 175.235 175.235 175.374 -0.139 RESID 61 (D): CA 53.786 53.786 54.626 -0.840 RESID 61 (D): CB 39.617 39.617 42.108 -2.491 RESID 61 (D): H 8.579 8.579 8.406 0.173 RESID 62 (L): N 119.064 119.064 119.720 -0.656 RESID 62 (L): HA 5.154 5.154 4.469 0.685 RESID 62 (L): C 175.857 175.857 175.085 0.772 RESID 62 (L): CA 53.730 53.730 54.264 -0.534 RESID 62 (L): CB 44.617 44.617 44.296 0.321 RESID 62 (L): H 7.494 7.494 7.710 -0.216 RESID 63 (A): N 123.325 123.325 117.729 5.596 RESID 63 (A): HA 4.772 4.772 5.020 -0.248 RESID 63 (A): C 176.609 176.609 175.795 0.814 RESID 63 (A): CA 50.875 50.875 49.992 0.882 RESID 63 (A): CB 21.136 21.136 21.210 -0.075 RESID 63 (A): H 8.317 8.317 7.536 0.781 RESID 64 (I): N 123.630 123.630 116.696 6.934 RESID 64 (I): HA 4.377 4.377 3.850 0.527 RESID 64 (I): C 176.955 176.955 175.787 1.168 RESID 64 (I): CA 62.104 62.104 63.288 -1.184 RESID 64 (I): CB 37.784 37.784 36.840 0.944 RESID 64 (I): H 8.935 8.935 8.366 0.569 RESID 65 (I): N 123.488 123.488 126.260 -2.772 RESID 65 (I): HA 4.580 4.580 4.328 0.252 RESID 65 (I): C 175.289 175.289 176.159 -0.870 RESID 65 (I): CA 60.217 60.217 61.394 -1.177 RESID 65 (I): CB 40.686 40.686 39.078 1.609 RESID 65 (I): H 8.739 8.739 8.101 0.638 RESID 66 (A): N 122.210 122.210 123.634 -1.424 RESID 66 (A): HA 4.679 4.679 4.788 -0.109 RESID 66 (A): C 175.132 175.132 175.289 -0.157 RESID 66 (A): CA 52.492 52.492 51.597 0.895 RESID 66 (A): CB 22.181 22.181 21.378 0.803 RESID 66 (A): H 7.653 7.653 8.033 -0.380 RESID 67 (T): N 124.268 124.268 115.082 9.186 RESID 67 (T): HA 4.170 4.170 4.550 -0.380 RESID 67 (T): C 177.029 177.029 173.643 3.386 RESID 67 (T): CA 60.565 60.565 60.850 -0.285 RESID 67 (T): CB 62.330 62.330 68.175 -5.845 RESID 67 (T): H 8.351 8.351 8.563 -0.212 RESID 68 (N): N 125.730 125.730 120.391 5.339 RESID 68 (N): HA 4.084 4.084 4.932 -0.848 RESID 68 (N): C 176.256 176.256 173.357 2.899 RESID 68 (N): CA 55.266 55.266 51.446 3.820 RESID 68 (N): CB 43.850 43.850 41.313 2.537 RESID 68 (N): H 7.953 7.953 8.001 -0.048 RESID 69 (N): N 117.824 117.824 117.322 0.502 RESID 69 (N): HA 5.144 5.144 5.805 -0.661 RESID 69 (N): C 173.049 173.049 174.586 -1.537 RESID 69 (N): CA 53.574 53.574 51.934 1.640 RESID 69 (N): CB 38.978 38.978 42.782 -3.804 RESID 69 (N): H 7.794 7.794 8.360 -0.566 RESID 70 (M): N 122.784 122.784 116.877 5.907 RESID 70 (M): HA 4.836 4.836 4.866 -0.030 RESID 70 (M): C 175.372 175.372 173.832 1.540 RESID 70 (M): CA 55.018 55.018 54.822 0.196 RESID 70 (M): CB 36.276 36.276 36.739 -0.463 RESID 70 (M): H 8.859 8.859 8.695 0.164 RESID 71 (T): N 120.043 120.043 114.631 5.412 RESID 71 (T): HA 5.166 5.166 4.678 0.488 RESID 71 (T): C 172.842 172.842 172.689 0.153 RESID 71 (T): CA 62.301 62.301 61.368 0.933 RESID 71 (T): CB 71.265 71.265 70.306 0.959 RESID 71 (T): H 8.601 8.601 9.155 -0.554 RESID 72 (L): N 127.863 127.863 126.528 1.335 RESID 72 (L): HA 4.694 4.694 4.768 -0.074 RESID 72 (L): C 174.078 174.078 174.113 -0.035 RESID 72 (L): CA 54.032 54.032 53.912 0.120 RESID 72 (L): CB 45.528 45.528 45.322 0.206 RESID 72 (L): H 9.352 9.352 8.845 0.507 RESID 73 (K): N 125.476 125.476 123.712 1.764 RESID 73 (K): HA 5.349 5.349 4.566 0.783 RESID 73 (K): C 172.921 172.921 174.281 -1.360 RESID 73 (K): CA 55.520 55.520 54.734 0.786 RESID 73 (K): CB 41.942 41.942 35.687 6.255 RESID 73 (K): H 8.518 8.518 8.466 0.052 RESID 74 (K): N 124.268 124.268 121.236 3.032 RESID 74 (K): HA 4.357 4.357 4.699 -0.342 RESID 74 (K): C 174.009 174.009 174.645 -0.636 RESID 74 (K): CA 55.197 55.197 54.467 0.730 RESID 74 (K): CB 35.994 35.994 35.510 0.485 RESID 74 (K): H 8.363 8.363 8.874 -0.511 RESID 75 (S): N 115.492 115.492 113.305 2.187 RESID 75 (S): HA 4.728 4.728 4.396 0.332 RESID 75 (S): C 174.256 174.256 173.339 0.917 RESID 75 (S): CA 56.819 56.819 57.810 -0.991 RESID 75 (S): CB 63.812 63.812 65.816 -2.004 RESID 75 (S): H 7.890 7.890 8.135 -0.245 RESID 76 (F): N 114.848 114.848 123.118 -8.270 RESID 76 (F): HA 4.724 4.724 4.652 0.072 RESID 76 (F): C 178.601 178.601 175.068 3.533 RESID 76 (F): CA 57.448 57.448 58.439 -0.991 RESID 76 (F): CB 40.963 40.963 38.663 2.300 RESID 76 (F): H 7.298 7.298 8.322 -1.024 RESID 77 (S): N 112.940 112.940 114.489 -1.549 RESID 77 (S): HA 4.700 4.700 4.544 0.156 RESID 77 (S): C 174.549 174.549 173.485 1.064 RESID 77 (S): CA 60.663 60.663 57.759 2.904 RESID 77 (S): CB 63.636 63.636 64.159 -0.523 RESID 77 (S): H 8.187 8.187 7.655 0.532 RESID 78 (T): N 107.509 107.509 111.863 -4.354 RESID 78 (T): HA 4.526 4.526 4.553 -0.027 RESID 78 (T): C 174.395 174.395 175.246 -0.851 RESID 78 (T): CA 58.984 58.984 60.788 -1.804 RESID 78 (T): CB 73.039 73.039 70.464 2.575 RESID 78 (T): H 7.367 7.367 7.941 -0.574 RESID 79 (L): N 123.239 123.239 123.051 0.188 RESID 79 (L): HA 4.737 4.737 4.243 0.494 RESID 79 (L): C 178.430 178.430 178.144 0.286 RESID 79 (L): CA 57.381 57.381 56.210 1.171 RESID 79 (L): CB 41.984 41.984 41.285 0.699 RESID 79 (L): H 8.698 8.698 8.860 -0.162 RESID 80 (S): N 111.862 111.862 116.279 -4.417 RESID 80 (S): HA 4.103 4.103 4.186 -0.083 RESID 80 (S): C 174.109 174.109 175.942 -1.833 RESID 80 (S): CA 57.264 57.264 61.770 -4.506 RESID 80 (S): CB 62.146 62.146 62.454 -0.308 RESID 80 (S): H 7.910 7.910 8.479 -0.569 RESID 81 (A): N 121.743 121.743 123.256 -1.513 RESID 81 (A): HA 4.742 4.742 4.503 0.239 RESID 81 (A): C 175.519 175.519 179.025 -3.506 RESID 81 (A): CA 53.691 53.691 53.975 -0.284 RESID 81 (A): CB 21.785 21.785 18.828 2.958 RESID 81 (A): H 8.963 8.963 7.730 1.233 RESID 82 (L): N 125.158 125.158 120.136 5.022 RESID 82 (L): HA 5.011 5.011 4.166 0.845 RESID 82 (L): C 172.592 172.592 179.333 -6.741 RESID 82 (L): CA 51.661 51.661 57.825 -6.164 RESID 82 (L): CB 43.174 43.174 41.262 1.912 RESID 82 (L): H 9.094 9.094 7.638 1.456 RESID 83 (T): N 120.865 120.865 110.582 10.283 RESID 83 (T): HA 4.068 4.068 4.074 -0.006 RESID 83 (T): C 177.889 177.889 176.581 1.308 RESID 83 (T): CA 56.557 56.557 66.195 -9.638 RESID 83 (T): H 8.413 8.413 7.918 0.495 RESID 84 (T): N 117.148 117.148 120.036 -2.888 RESID 84 (T): HA 3.875 3.875 3.957 -0.082 RESID 84 (T): C 175.847 175.847 176.279 -0.432 RESID 84 (T): CA 67.025 67.025 67.984 -0.958 RESID 84 (T): CB 68.474 68.474 68.291 0.183 RESID 84 (T): H 7.643 7.643 7.743 -0.100 RESID 85 (T): N 119.316 119.316 117.363 1.953 RESID 85 (T): HA 3.941 3.941 4.076 -0.135 RESID 85 (T): C 175.909 175.909 175.947 -0.038 RESID 85 (T): CA 67.303 67.303 65.690 1.613 RESID 85 (T): CB 68.646 68.646 68.617 0.029 RESID 85 (T): H 7.636 7.636 7.744 -0.108 RESID 86 (L): N 118.332 118.332 121.780 -3.448 RESID 86 (L): HA 4.128 4.128 4.066 0.062 RESID 86 (L): C 177.863 177.863 177.570 0.293 RESID 86 (L): CA 58.635 58.635 57.741 0.894 RESID 86 (L): H 7.665 7.665 7.592 0.073 RESID 87 (S): N 112.919 112.919 112.675 0.244 RESID 87 (S): HA 4.513 4.513 4.228 0.285 RESID 87 (S): C 177.902 177.902 177.104 0.798 RESID 87 (S): CA 58.120 58.120 60.689 -2.569 RESID 87 (S): CB 64.117 64.117 63.325 0.792 RESID 87 (S): H 8.335 8.335 8.261 0.074 RESID 88 (E): N 114.548 114.548 123.338 -8.790 RESID 88 (E): HA 4.348 4.348 4.069 0.279 RESID 88 (E): C 176.080 176.080 178.283 -2.203 RESID 88 (E): CA 58.155 58.155 58.898 -0.743 RESID 88 (E): CB 28.284 28.284 29.589 -1.305 RESID 88 (E): H 8.342 8.342 7.907 0.435 RESID 89 (Q): N 120.634 120.634 115.401 5.233 RESID 89 (Q): HA 4.854 4.854 4.415 0.439 RESID 89 (Q): C 176.008 176.008 176.936 -0.928 RESID 89 (Q): CA 54.171 54.171 55.597 -1.426 RESID 89 (Q): CB 29.738 29.738 28.673 1.065 RESID 89 (Q): H 8.051 8.051 8.166 -0.115 RESID 90 (L): N 120.656 120.656 122.794 -2.138 RESID 90 (L): HA 4.493 4.493 4.115 0.378 RESID 90 (L): C 177.095 177.095 177.638 -0.543 RESID 90 (L): CA 55.444 55.444 56.871 -1.427 RESID 90 (L): CB 41.449 41.449 41.973 -0.524 RESID 90 (L): H 8.183 8.183 7.902 0.281 RESID 91 (K): N 121.389 121.389 118.622 2.767 RESID 91 (K): HA 4.572 4.572 3.821 0.751 RESID 91 (K): C 174.205 174.205 177.274 -3.069 RESID 91 (K): CA 57.404 57.404 59.077 -1.673 RESID 91 (K): CB 34.423 34.423 31.841 2.582 RESID 91 (K): H 8.301 8.301 7.870 0.431 RESID 92 (I): N 118.304 118.304 115.906 2.398 RESID 92 (I): HA 4.182 4.182 4.065 0.117 RESID 92 (I): C 175.952 175.952 175.668 0.284 RESID 92 (I): CA 63.586 63.586 60.177 3.409 RESID 92 (I): CB 48.652 48.652 35.840 12.812 RESID 92 (I): H 7.352 7.352 7.280 0.072 RESID 93 (E): N 110.376 110.376 121.676 -11.300 RESID 93 (E): HA 4.724 4.724 4.199 0.525 RESID 93 (E): C 177.619 177.619 176.361 1.258 RESID 93 (E): CA 55.655 55.655 56.276 -0.621 RESID 93 (E): CB 24.953 24.953 29.317 -4.364 RESID 93 (E): H 5.915 5.915 7.513 -1.598 RESID 94 (G): N 110.446 110.446 107.216 3.230 RESID 94 (G): C 173.984 173.984 174.893 -0.909 RESID 94 (G): CA 45.405 45.405 44.720 0.685 RESID 94 (G): H 8.528 8.528 7.931 0.597 RESID 95 (V): N 113.666 113.666 120.971 -7.305 RESID 95 (V): HA 4.399 4.399 4.149 0.250 RESID 95 (V): C 177.063 177.063 174.575 2.488 RESID 95 (V): CA 63.307 63.307 61.470 1.837 RESID 95 (V): CB 32.404 32.404 30.122 2.282 RESID 95 (V): H 8.079 8.079 8.153 -0.074 RESID 96 (L): N 121.818 121.818 121.144 0.674 RESID 96 (L): HA 4.718 4.718 4.559 0.159 RESID 96 (L): C 177.782 177.782 177.275 0.507 RESID 96 (L): CA 55.470 55.470 55.604 -0.134 RESID 96 (L): CB 42.155 42.155 42.034 0.121 RESID 96 (L): H 8.522 8.522 7.529 0.993 RESID 97 (G): N 109.906 109.906 104.606 5.300 RESID 97 (G): C 173.960 173.960 174.080 -0.120 RESID 97 (G): CA 45.365 45.365 43.783 1.582 RESID 97 (G): H 8.332 8.332 8.042 0.290 RESID 98 (I): N 115.387 115.387 121.265 -5.878 RESID 98 (I): HA 3.771 3.771 3.846 -0.075 RESID 98 (I): C 173.960 173.960 175.482 -1.522 RESID 98 (I): CA 58.168 58.168 62.260 -4.092 RESID 98 (I): CB 37.123 37.123 38.992 -1.869 RESID 98 (I): H 8.106 8.106 7.536 0.570 RESID 99 (S): N 115.354 115.354 120.188 -4.834 RESID 99 (S): HA 4.513 4.513 4.616 -0.103 RESID 99 (S): C 174.340 174.340 175.572 -1.232 RESID 99 (S): CA 58.145 58.145 57.845 0.300 RESID 99 (S): CB 64.216 64.216 64.019 0.197 RESID 99 (S): H 8.101 8.101 8.029 0.072 RESID 100 (Q): N 117.326 117.326 119.479 -2.153 RESID 100 (Q): HA 4.715 4.715 4.180 0.535 RESID 100 (Q): C 177.025 177.025 176.291 0.734 RESID 100 (Q): CA 56.421 56.421 58.253 -1.832 RESID 100 (Q): CB 31.486 31.486 28.519 2.967 RESID 100 (Q): H 8.347 8.347 8.590 -0.243 RESID 101 (D): N 110.865 110.865 117.108 -6.243 RESID 101 (D): HA 3.964 3.964 4.777 -0.813 RESID 101 (D): C 178.542 178.542 175.534 3.008 RESID 101 (D): CA 56.794 56.794 54.518 2.276 RESID 101 (D): CB 39.730 39.730 41.383 -1.653 RESID 101 (D): H 8.178 8.178 8.000 0.178 RESID 102 (T): N 120.656 120.656 113.265 7.391 RESID 102 (T): HA 4.281 4.281 4.111 0.170 RESID 102 (T): C 174.660 174.660 172.860 1.800 RESID 102 (T): CA 59.948 59.948 63.391 -3.443 RESID 102 (T): CB 63.704 63.704 66.570 -2.866 RESID 102 (T): H 7.770 7.770 8.294 -0.524 RESID 103 (Y): N 120.555 120.555 119.362 1.193 RESID 103 (Y): HA 4.636 4.636 4.675 -0.039 RESID 103 (Y): C 174.610 174.610 174.807 -0.197 RESID 103 (Y): CA 53.965 53.965 57.062 -3.097 RESID 103 (Y): CB 40.974 40.974 42.155 -1.181 RESID 103 (Y): H 8.046 8.046 8.486 -0.440 RESID 104 (I): N 122.702 122.702 116.277 6.425 RESID 104 (I): HA 4.005 4.005 4.005 0.000 RESID 104 (I): C 173.933 173.933 176.959 -3.026 RESID 104 (I): CA 59.196 59.196 62.169 -2.973 RESID 104 (I): CB 42.021 42.021 38.755 3.266 RESID 104 (I): H 8.875 8.875 8.381 0.494 RESID 105 (Q): N 124.233 124.233 120.123 4.110 RESID 105 (Q): C 179.244 179.244 176.000 3.244 RESID 105 (Q): CA 57.444 57.444 58.759 -1.315 RESID 105 (Q): CB 28.201 28.201 26.564 1.637 RESID 105 (Q): H 7.928 7.928 9.126 -1.198 RESID 106 (N): N 117.989 117.989 116.952 1.037 RESID 106 (N): HA 4.277 4.277 4.761 -0.484 RESID 106 (N): C 178.180 178.180 176.137 2.043 RESID 106 (N): CA 58.259 58.259 55.145 3.114 RESID 106 (N): CB 42.393 42.393 39.202 3.191 RESID 106 (N): H 7.672 7.672 8.283 -0.611 RESID 107 (I): N 113.665 113.665 117.497 -3.832 RESID 107 (I): HA 3.739 3.739 4.146 -0.407 RESID 107 (I): C 176.202 176.202 176.138 0.064 RESID 107 (I): CA 62.684 62.684 62.782 -0.098 RESID 107 (I): CB 34.701 34.701 39.536 -4.835 RESID 107 (I): H 8.069 8.069 7.539 0.530 RESID 108 (L): N 122.825 122.825 120.306 2.519 RESID 108 (L): HA 4.370 4.370 4.157 0.213 RESID 108 (L): C 174.388 174.388 178.048 -3.660 RESID 108 (L): CA 55.495 55.495 55.641 -0.146 RESID 108 (L): CB 42.102 42.102 40.493 1.609 RESID 108 (L): H 8.551 8.551 8.243 0.308 RESID 109 (S): N 129.904 129.904 115.880 14.024 RESID 109 (S): HA 4.725 4.725 4.515 0.210 RESID 109 (S): C 177.957 177.957 176.838 1.119 RESID 109 (S): CA 58.139 58.139 61.724 -3.585 RESID 109 (S): CB 64.256 64.256 63.160 1.096 RESID 109 (S): H 8.363 8.363 8.012 0.351 RESID 110 (H): N 121.851 121.851 120.724 1.127 RESID 110 (H): HA 4.280 4.280 4.560 -0.280 RESID 110 (H): C 173.751 173.751 176.422 -2.671 RESID 110 (H): H 8.345 8.345 7.845 0.500 RESID 111 (A): N 123.270 123.270 122.266 1.004 RESID 111 (A): HA 4.056 4.056 4.127 -0.071 RESID 111 (A): C 175.343 175.343 178.640 -3.297 RESID 111 (A): CA 55.249 55.249 54.302 0.947 RESID 111 (A): CB 18.410 18.410 18.162 0.248 RESID 111 (A): H 8.474 8.474 7.845 0.629 RESID 112 (F): N 121.679 121.679 116.653 5.026 RESID 112 (F): C 177.887 177.887 175.603 2.284 RESID 112 (F): CA 61.288 61.288 60.387 0.901 RESID 112 (F): CB 41.992 41.992 39.291 2.701 RESID 112 (F): H 8.197 8.197 7.236 0.961 RESID 113 (C): N 120.597 120.597 117.856 2.741 RESID 113 (C): HA 4.539 4.539 4.702 -0.163 RESID 113 (C): C 177.574 177.574 173.400 4.174 RESID 113 (C): CA 52.218 52.218 56.950 -4.732 RESID 113 (C): CB 32.583 32.583 28.743 3.840 RESID 113 (C): H 8.362 8.362 8.093 0.269 RESID 114 (D): N 119.326 119.326 123.524 -4.198 RESID 114 (D): HA 4.547 4.547 4.454 0.093 RESID 114 (D): C 177.845 177.845 175.522 2.323 RESID 114 (D): CA 53.612 53.612 55.547 -1.935 RESID 114 (D): H 8.056 8.056 8.988 -0.932 RESID 115 (L): N 116.185 116.185 118.687 -2.502 RESID 115 (L): HA 4.769 4.769 4.636 0.133 RESID 115 (L): CA 57.168 57.168 54.337 2.832 RESID 115 (L): CB 37.653 37.653 40.511 -2.858 RESID 115 (L): H 8.159 8.159 8.250 -0.091 RESID 116 (E): HA 4.138 4.138 4.322 -0.184 RESID 116 (E): C 178.351 178.351 177.011 1.340 RESID 116 (E): CA 58.583 58.583 55.774 2.809 RESID 116 (E): CB 24.444 24.444 29.343 -4.899 RESID 117 (T): N 110.523 110.523 108.086 2.437 RESID 117 (T): HA 3.498 3.498 3.867 -0.369 RESID 117 (T): CA 66.592 66.592 62.742 3.850 RESID 117 (T): CB 68.087 68.087 67.426 0.661 RESID 117 (T): H 8.648 8.648 7.963 0.685 RESID 119 (K): C 175.105 175.105 174.930 0.175 RESID 119 (K): CA 55.405 55.405 57.071 -1.666 RESID 120 (D): N 115.506 115.506 121.647 -6.141 RESID 120 (D): HA 4.710 4.710 4.275 0.435 RESID 120 (D): C 173.734 173.734 175.320 -1.586 RESID 120 (D): CA 51.734 51.734 55.282 -3.548 RESID 120 (D): H 7.839 7.839 7.712 0.127 RESID 121 (K): N 129.440 129.440 120.885 8.555 RESID 121 (K): HA 5.117 5.117 4.052 1.065 RESID 121 (K): CA 61.704 61.704 55.960 5.744 RESID 121 (K): H 8.999 8.999 8.120 0.879 RESID 122 (P): C 173.529 173.529 175.302 -1.773 RESID 122 (P): CA 66.331 66.331 62.688 3.643 RESID 122 (P): CB 26.701 26.701 30.331 -3.631 RESID 123 (W): N 123.828 123.828 121.345 2.483 RESID 123 (W): HA 4.775 4.775 4.347 0.428 RESID 123 (W): CA 54.518 54.518 53.396 1.122 RESID 123 (W): CB 31.636 31.636 28.685 2.951 RESID 123 (W): H 8.458 8.458 7.697 0.761 RESID 124 (F): C 174.675 174.675 175.735 -1.060 RESID 124 (F): CA 60.860 60.860 58.724 2.136 RESID 124 (F): CB 40.688 40.688 39.426 1.262 RESID 125 (H): N 117.297 117.297 114.942 2.355 RESID 125 (H): HA 4.851 4.851 4.736 0.115 RESID 125 (H): C 174.989 174.989 173.516 1.473 RESID 125 (H): CA 54.578 54.578 55.307 -0.729 RESID 125 (H): CB 31.082 31.082 30.846 0.236 RESID 125 (H): H 8.598 8.598 8.028 0.570 RESID 126 (I): N 120.850 120.850 125.647 -4.797 RESID 126 (I): HA 4.838 4.838 4.310 0.528 RESID 126 (I): C 174.838 174.838 174.565 0.273 RESID 126 (I): CA 60.996 60.996 60.186 0.810 RESID 126 (I): CB 40.081 40.081 37.763 2.318 RESID 126 (I): H 9.339 9.339 8.429 0.910 RESID 127 (N): N 124.975 124.975 126.262 -1.287 RESID 127 (N): HA 4.818 4.818 4.812 0.006 RESID 127 (N): C 173.256 173.256 175.065 -1.809 RESID 127 (N): CA 52.804 52.804 51.276 1.528 RESID 127 (N): CB 39.159 39.159 39.456 -0.297 RESID 127 (N): H 8.564 8.564 8.181 0.383 RESID 128 (A): N 125.752 125.752 121.982 3.770 RESID 128 (A): HA 4.855 4.855 4.075 0.780 RESID 128 (A): C 177.248 177.248 176.780 0.468 RESID 128 (A): CA 51.014 51.014 53.262 -2.248 RESID 128 (A): CB 21.108 21.108 19.184 1.924 RESID 128 (A): H 8.348 8.348 8.158 0.190 RESID 129 (Q): N 121.367 121.367 119.702 1.665 RESID 129 (Q): HA 4.585 4.585 4.525 0.060 RESID 129 (Q): CA 53.596 53.596 53.733 -0.137 RESID 129 (Q): CB 29.324 29.324 30.170 -0.846 RESID 129 (Q): H 8.632 8.632 8.170 0.462 RESID 130 (P): C 176.450 176.450 175.457 0.993 RESID 130 (P): CA 63.676 63.676 63.274 0.402 RESID 130 (P): CB 31.280 31.280 31.277 0.003 RESID 131 (D): N 118.874 118.874 123.345 -4.471 RESID 131 (D): HA 4.506 4.506 4.687 -0.181 RESID 131 (D): C 175.795 175.795 175.491 0.304 RESID 131 (D): CA 53.556 53.556 54.388 -0.832 RESID 131 (D): CB 40.984 40.984 42.896 -1.912 RESID 131 (D): H 8.176 8.176 8.087 0.089 RESID 132 (A): N 122.171 122.171 120.613 1.558 RESID 132 (A): HA 4.104 4.104 4.058 0.046 RESID 132 (A): C 178.243 178.243 177.007 1.236 RESID 132 (A): CA 53.363 53.363 52.824 0.539 RESID 132 (A): CB 18.569 18.569 17.387 1.181 RESID 132 (A): H 8.150 8.150 8.045 0.105 RESID 133 (G): N 106.780 106.780 102.248 4.532 RESID 133 (G): C 174.330 174.330 172.581 1.749 RESID 133 (G): CA 45.644 45.644 45.695 -0.051 RESID 133 (G): H 8.243 8.243 8.303 -0.060 RESID 134 (H): N 117.527 117.527 119.100 -1.573 RESID 134 (H): HA 4.694 4.694 4.875 -0.181 RESID 134 (H): C 174.270 174.270 172.883 1.387 RESID 134 (H): CA 55.526 55.526 55.047 0.479 RESID 134 (H): CB 28.324 28.324 29.507 -1.183 RESID 134 (H): H 8.054 8.054 8.051 0.003 RESID 135 (S): N 116.029 116.029 117.007 -0.978 RESID 135 (S): HA 4.695 4.695 4.596 0.099 RESID 135 (S): C 173.834 173.834 172.720 1.114 RESID 135 (S): CA 58.958 58.958 56.511 2.447 RESID 135 (S): CB 63.600 63.600 66.671 -3.071 RESID 135 (S): H 8.523 8.523 7.884 0.639 RESID 136 (V): N 122.838 122.838 119.238 3.600 RESID 136 (V): HA 4.403 4.403 4.333 0.070 RESID 136 (V): C 175.835 175.835 174.490 1.345 RESID 136 (V): CA 62.700 62.700 61.946 0.755 RESID 136 (V): H 8.487 8.487 8.414 0.073 RESID 137 (T): N 119.927 119.927 120.016 -0.089 RESID 137 (T): HA 4.250 4.250 4.450 -0.200 RESID 137 (T): C 172.599 172.599 173.644 -1.045 RESID 137 (T): CA 62.759 62.759 60.002 2.757 RESID 137 (T): CB 68.346 68.346 68.970 -0.624 RESID 137 (T): H 8.644 8.644 7.764 0.880 RESID 138 (S): N 114.617 114.617 122.619 -8.002 RESID 138 (S): HA 5.876 5.876 5.704 0.172 RESID 138 (S): C 172.271 172.271 172.954 -0.683 RESID 138 (S): CA 56.547 56.547 55.493 1.054 RESID 138 (S): CB 67.405 67.405 65.820 1.585 RESID 138 (S): H 9.298 9.298 7.855 1.443 RESID 139 (Y): N 127.677 127.677 123.269 4.408 RESID 139 (Y): HA 5.625 5.625 4.843 0.782 RESID 139 (Y): C 176.627 176.627 174.898 1.729 RESID 139 (Y): CA 56.492 56.492 55.997 0.495 RESID 139 (Y): CB 40.290 40.290 40.017 0.274 RESID 139 (Y): H 9.650 9.650 8.168 1.482 RESID 140 (S): N 116.201 116.201 120.896 -4.695 RESID 140 (S): HA 4.508 4.508 5.282 -0.774 RESID 140 (S): C 179.521 179.521 173.894 5.627 RESID 140 (S): CA 57.788 57.788 57.394 0.394 RESID 140 (S): CB 65.851 65.851 64.486 1.365 RESID 140 (S): H 8.291 8.291 8.757 -0.466 RESID 141 (Y): N 128.182 128.182 128.727 -0.545 RESID 141 (Y): HA 3.912 3.912 4.461 -0.549 RESID 141 (Y): C 176.426 176.426 175.466 0.960 RESID 141 (Y): CA 55.361 55.361 60.200 -4.839 RESID 141 (Y): CB 42.188 42.188 39.487 2.701 RESID 141 (Y): H 9.767 9.767 9.276 0.491 RESID 142 (S): N 119.214 119.214 114.375 4.839 RESID 142 (S): HA 3.768 3.768 4.557 -0.789 RESID 142 (S): C 177.070 177.070 173.030 4.040 RESID 142 (S): CA 63.344 63.344 59.238 4.106 RESID 142 (S): CB 64.262 64.262 62.829 1.433 RESID 142 (S): H 8.321 8.321 9.101 -0.780 RESID 143 (L): N 120.299 120.299 123.291 -2.992 RESID 143 (L): HA 4.669 4.669 5.043 -0.374 RESID 143 (L): C 178.159 178.159 175.256 2.903 RESID 143 (L): CA 55.502 55.502 53.778 1.724 RESID 143 (L): CB 42.191 42.191 45.578 -3.388 RESID 143 (L): H 8.511 8.511 8.313 0.198 RESID 144 (F): N 112.517 112.517 119.184 -6.667 RESID 144 (F): HA 4.125 4.125 4.833 -0.708 RESID 144 (F): C 176.452 176.452 175.255 1.197 RESID 144 (F): CA 57.910 57.910 56.521 1.389 RESID 144 (F): CB 45.427 45.427 41.571 3.856 RESID 144 (F): H 8.313 8.313 8.667 -0.354 RESID 145 (I): N 105.765 105.765 120.198 -14.433 RESID 145 (I): HA 3.546 3.546 4.912 -1.367 RESID 145 (I): C 183.316 183.316 174.565 8.751 RESID 145 (I): CA 63.144 63.144 59.345 3.799 RESID 145 (I): CB 37.249 37.249 42.006 -4.757 RESID 145 (I): H 7.602 7.602 9.038 -1.436 RESID 146 (V): N 119.305 119.305 118.613 0.692 RESID 146 (V): HA 5.904 5.904 5.428 0.476 RESID 146 (V): C 176.556 176.556 174.804 1.752 RESID 146 (V): CA 57.787 57.787 59.968 -2.181 RESID 146 (V): CB 34.782 34.782 36.281 -1.499 RESID 146 (V): H 9.580 9.580 8.272 1.308 RESID 147 (S): N 120.007 120.007 114.966 5.041 RESID 147 (S): HA 5.158 5.158 4.952 0.206 RESID 147 (S): C 177.083 177.083 172.244 4.839 RESID 147 (S): CA 58.183 58.183 55.579 2.604 RESID 147 (S): CB 66.286 66.286 65.248 1.038 RESID 147 (S): H 7.968 7.968 8.304 -0.336 RESID 148 (Q): N 116.765 116.765 121.759 -4.994 RESID 148 (Q): HA 5.398 5.398 4.656 0.742 RESID 148 (Q): C 174.159 174.159 174.336 -0.177 RESID 148 (Q): CA 55.549 55.549 54.090 1.459 RESID 148 (Q): CB 30.976 30.976 32.656 -1.680 RESID 148 (Q): H 8.535 8.535 7.988 0.547 RESID 149 (G): N 115.599 115.599 114.210 1.389 RESID 149 (G): C 174.134 174.134 173.675 0.459 RESID 149 (G): CA 45.768 45.768 43.925 1.843 RESID 149 (G): H 8.608 8.608 8.971 -0.363 RESID 150 (E): N 124.732 124.732 125.083 -0.351 RESID 150 (E): HA 4.721 4.721 4.156 0.565 RESID 150 (E): C 179.384 179.384 176.938 2.446 RESID 150 (E): CA 59.995 59.995 57.645 2.350 RESID 150 (E): CB 29.760 29.760 30.194 -0.434 RESID 150 (E): H 9.024 9.024 8.134 0.890 RESID 151 (E): N 115.633 115.633 120.959 -5.326 RESID 151 (E): HA 4.043 4.043 4.113 -0.070 RESID 151 (E): C 177.697 177.697 178.175 -0.478 RESID 151 (E): CA 58.404 58.404 58.721 -0.317 RESID 151 (E): CB 29.827 29.827 29.578 0.249 RESID 151 (E): H 8.902 8.902 8.312 0.590 RESID 152 (T): N 106.824 106.824 110.629 -3.805 RESID 152 (T): HA 4.184 4.184 4.377 -0.193 RESID 152 (T): C 176.317 176.317 173.891 2.426 RESID 152 (T): CA 62.133 62.133 62.573 -0.440 RESID 152 (T): CB 68.241 68.241 69.567 -1.326 RESID 152 (T): H 7.669 7.669 7.613 0.056 RESID 153 (G): N 110.862 110.862 108.329 2.533 RESID 153 (G): C 174.396 174.396 173.933 0.463 RESID 153 (G): CA 47.597 47.597 45.011 2.586 RESID 153 (G): H 7.539 7.539 7.672 -0.133 RESID 154 (A): N 130.486 130.486 122.990 7.496 RESID 154 (A): HA 4.467 4.467 4.352 0.115 RESID 154 (A): C 176.228 176.228 175.891 0.337 RESID 154 (A): CA 52.091 52.091 51.735 0.356 RESID 154 (A): CB 18.354 18.354 20.254 -1.900 RESID 154 (A): H 8.915 8.915 8.351 0.564 RESID 155 (M): N 116.154 116.154 112.054 4.100 RESID 155 (M): HA 5.019 5.019 5.242 -0.223 RESID 155 (M): C 174.578 174.578 174.368 0.210 RESID 155 (M): CA 53.488 53.488 54.938 -1.450 RESID 155 (M): CB 35.188 35.188 37.250 -2.062 RESID 155 (M): H 7.793 7.793 8.375 -0.582 RESID 156 (M): N 119.574 119.574 118.593 0.981 RESID 156 (M): HA 4.528 4.528 4.816 -0.288 RESID 156 (M): C 173.509 173.509 173.355 0.154 RESID 156 (M): CA 54.727 54.727 55.806 -1.079 RESID 156 (M): CB 36.039 36.039 36.958 -0.919 RESID 156 (M): H 8.991 8.991 8.102 0.889 RESID 157 (A): N 127.350 127.350 128.527 -1.177 RESID 157 (A): HA 5.711 5.711 4.699 1.012 RESID 157 (A): C 175.971 175.971 175.191 0.780 RESID 157 (A): CA 49.602 49.602 51.109 -1.507 RESID 157 (A): CB 22.267 22.267 20.106 2.161 RESID 157 (A): H 8.609 8.609 8.418 0.191 RESID 158 (A): N 121.831 121.831 126.306 -4.475 RESID 158 (A): HA 5.568 5.568 4.766 0.802 RESID 158 (A): C 174.008 174.008 175.979 -1.971 RESID 158 (A): CA 50.330 50.330 50.222 0.108 RESID 158 (A): CB 25.748 25.748 22.471 3.277 RESID 158 (A): H 9.146 9.146 9.149 -0.003 RESID 159 (G): N 116.463 116.463 108.199 8.264 RESID 159 (G): CA 43.460 43.460 43.199 0.261 RESID 159 (G): H 7.337 7.337 8.827 -1.490 RESID 160 (P): HA 4.418 4.418 4.867 -0.449 RESID 160 (P): C 173.574 173.574 175.475 -1.901 RESID 160 (P): CA 63.134 63.134 61.853 1.281 RESID 160 (P): CB 35.776 35.776 33.467 2.309 RESID 161 (L): N 113.660 113.660 118.665 -5.005 RESID 161 (L): HA 4.724 4.724 5.018 -0.294 RESID 161 (L): CA 52.278 52.278 53.803 -1.525 RESID 161 (L): CB 40.273 40.273 44.545 -4.272 RESID 161 (L): H 6.743 6.743 8.958 -2.215 RESID 162 (I): N 119.348 119.348 121.083 -1.735 RESID 162 (I): HA 4.512 4.512 4.406 0.106 RESID 162 (I): C 176.631 176.631 174.464 2.167 RESID 162 (I): CA 61.178 61.178 60.531 0.647 RESID 162 (I): CB 42.176 42.176 41.718 0.458 RESID 162 (I): H 7.631 7.631 8.559 -0.928 RESID 163 (I): N 131.372 131.372 125.408 5.964 RESID 163 (I): HA 4.968 4.968 4.683 0.285 RESID 163 (I): C 175.136 175.136 174.389 0.747 RESID 163 (I): CA 60.075 60.075 59.571 0.504 RESID 163 (I): CB 39.666 39.666 40.070 -0.404 RESID 163 (I): H 9.319 9.319 8.261 1.058 RESID 164 (T): N 124.446 124.446 121.520 2.926 RESID 164 (T): HA 5.149 5.149 4.441 0.708 RESID 164 (T): CA 61.885 61.885 60.006 1.879 RESID 164 (T): CB 70.159 70.159 68.084 2.075 RESID 164 (T): H 9.732 9.732 8.421 1.311 RESID 165 (V): N 121.295 121.295 130.307 -9.012 RESID 165 (V): HA 4.830 4.830 4.015 0.815 RESID 165 (V): C 174.200 174.200 174.238 -0.038 RESID 165 (V): CA 61.008 61.008 62.336 -1.328 RESID 165 (V): CB 33.635 33.635 30.843 2.792 RESID 165 (V): H 8.629 8.629 8.243 0.386 RESID 166 (T): N 121.980 121.980 124.242 -2.262 RESID 166 (T): HA 5.381 5.381 4.807 0.574 RESID 166 (T): CA 57.194 57.194 59.407 -2.213 RESID 166 (T): CB 66.403 66.403 70.001 -3.598 RESID 166 (T): H 9.533 9.533 8.690 0.843 RESID 167 (P): HA 4.276 4.276 4.462 -0.186 RESID 167 (P): C 176.397 176.397 175.705 0.692 RESID 167 (P): CA 57.079 57.079 62.196 -5.117 RESID 167 (P): CB 33.883 33.883 32.420 1.463 RESID 168 (N): N 118.434 118.434 116.551 1.883 RESID 168 (N): HA 4.524 4.524 4.667 -0.143 RESID 168 (N): C 175.354 175.354 175.494 -0.140 RESID 168 (N): CA 55.236 55.236 52.665 2.571 RESID 168 (N): CB 38.576 38.576 39.147 -0.571 RESID 168 (N): H 7.939 7.939 8.454 -0.515 RESID 169 (T): N 111.639 111.639 113.098 -1.459 RESID 169 (T): HA 4.347 4.347 4.310 0.037 RESID 169 (T): C 173.008 173.008 175.057 -2.049 RESID 169 (T): CA 60.692 60.692 62.365 -1.673 RESID 169 (T): CB 70.435 70.435 69.874 0.561 RESID 169 (T): H 7.781 7.781 7.660 0.121 RESID 170 (A): N 124.543 124.543 128.476 -3.933 RESID 170 (A): HA 4.294 4.294 4.297 -0.003 RESID 170 (A): C 178.037 178.037 177.191 0.846 RESID 170 (A): CA 52.970 52.970 53.736 -0.766 RESID 170 (A): CB 19.011 19.011 19.921 -0.910 RESID 170 (A): H 8.194 8.194 8.575 -0.381 RESID 171 (I): N 120.451 120.451 116.240 4.211 RESID 171 (I): HA 4.712 4.712 4.406 0.306 RESID 171 (I): C 174.085 174.085 174.712 -0.627 RESID 171 (I): CA 63.949 63.949 60.259 3.690 RESID 171 (I): CB 45.525 45.525 40.136 5.389 RESID 171 (I): H 8.266 8.266 7.844 0.422 RESID 172 (S): N 117.420 117.420 121.694 -4.274 RESID 172 (S): HA 5.480 5.480 4.690 0.790 RESID 172 (S): C 176.221 176.221 173.556 2.665 RESID 172 (S): CA 58.100 58.100 57.150 0.950 RESID 172 (S): CB 65.095 65.095 63.108 1.987 RESID 172 (S): H 8.027 8.027 8.869 -0.842 RESID 173 (D): N 121.622 121.622 123.595 -1.973 RESID 173 (D): HA 4.787 4.787 4.724 0.063 RESID 173 (D): C 178.117 178.117 177.484 0.633 RESID 173 (D): CA 52.061 52.061 53.288 -1.228 RESID 173 (D): CB 41.583 41.583 42.116 -0.533 RESID 173 (D): H 8.842 8.842 7.780 1.062 RESID 174 (I): N 116.648 116.648 119.327 -2.679 RESID 174 (I): HA 4.340 4.340 4.020 0.320 RESID 174 (I): C 177.125 177.125 176.598 0.527 RESID 174 (I): CA 63.363 63.363 63.208 0.155 RESID 174 (I): CB 39.312 39.312 37.820 1.492 RESID 174 (I): H 8.319 8.319 8.015 0.304 RESID 175 (F): N 119.189 119.189 119.173 0.016 RESID 175 (F): C 179.928 179.928 173.866 6.062 RESID 175 (F): CA 55.478 55.478 57.099 -1.621 RESID 175 (F): CB 42.168 42.168 41.008 1.160 RESID 175 (F): H 8.502 8.502 7.643 0.859 RESID 176 (N): N 121.281 121.281 123.839 -2.558 RESID 176 (N): C 178.224 178.224 174.948 3.276 RESID 176 (N): CA 55.110 55.110 51.858 3.252 RESID 176 (N): H 7.144 7.144 7.936 -0.792 RESID 177 (T): N 121.163 121.163 118.493 2.670 RESID 177 (T): HA 5.213 5.213 4.207 1.006 RESID 177 (T): CA 66.827 66.827 63.292 3.535 RESID 177 (T): CB 73.361 73.361 68.968 4.394 RESID 177 (T): H 8.365 8.365 8.280 0.085 RESID 178 (K): N 123.684 123.684 117.775 5.909 RESID 178 (K): HA 5.585 5.585 4.049 1.536 RESID 178 (K): C 177.062 177.062 175.308 1.754 RESID 178 (K): CA 62.518 62.518 56.181 6.338 RESID 178 (K): CB 32.334 32.334 30.443 1.891 RESID 178 (K): H 8.835 8.835 7.964 0.871 RESID 179 (D): N 123.297 123.297 119.218 4.079 RESID 179 (D): HA 4.717 4.717 4.597 0.120 RESID 179 (D): C 177.961 177.961 176.345 1.616 RESID 179 (D): CA 55.496 55.496 55.164 0.332 RESID 179 (D): CB 42.182 42.182 41.383 0.799 RESID 179 (D): H 8.516 8.516 9.004 -0.488 RESID 180 (W): N 106.653 106.653 117.776 -11.123 RESID 180 (W): HA 4.410 4.410 4.920 -0.510 RESID 180 (W): CA 58.139 58.139 55.045 3.094 RESID 180 (W): CB 42.171 42.171 29.730 12.441 RESID 180 (W): H 8.328 8.328 7.326 1.002 RESID 181 (R): N 110.386 110.386 121.195 -10.809 RESID 181 (R): HA 4.540 4.540 4.167 0.373 RESID 181 (R): CA 62.958 62.958 54.966 7.992 RESID 181 (R): H 8.524 8.524 7.224 1.300 RESID 182 (L): N 118.093 118.093 122.169 -4.076 RESID 182 (L): C 173.981 173.981 176.098 -2.117 RESID 182 (L): CA 59.285 59.285 52.575 6.710 RESID 182 (L): CB 45.424 45.424 44.531 0.893 RESID 182 (L): H 7.671 7.671 8.266 -0.595 RESID 183 (T): N 106.754 106.754 115.370 -8.616 RESID 183 (T): HA 4.241 4.241 4.588 -0.346 RESID 183 (T): C 172.066 172.066 172.028 0.038 RESID 183 (T): CA 58.065 58.065 62.510 -4.445 RESID 183 (T): CB 70.063 70.063 71.618 -1.555 RESID 183 (T): H 8.113 8.113 8.708 -0.595 RESID 184 (L): N 123.057 123.057 127.004 -3.947 RESID 184 (L): HA 5.413 5.413 4.803 0.610 RESID 184 (L): C 174.350 174.350 173.895 0.455 RESID 184 (L): CA 53.992 53.992 53.985 0.007 RESID 184 (L): CB 39.265 39.265 45.061 -5.796 RESID 184 (L): H 9.398 9.398 9.239 0.159 RESID 185 (Q): N 117.632 117.632 122.175 -4.543 RESID 185 (Q): HA 4.717 4.717 4.740 -0.023 RESID 185 (Q): CA 55.483 55.483 54.125 1.358 RESID 185 (Q): CB 30.669 30.669 32.955 -2.286 RESID 185 (Q): H 8.167 8.167 8.136 0.031 RESID 186 (K): HA 5.090 5.090 4.589 0.501 RESID 186 (K): C 175.550 175.550 173.747 1.803 RESID 186 (K): CA 63.594 63.594 55.954 7.640 RESID 186 (K): CB 34.457 34.457 34.949 -0.492 RESID 186 (K): H 8.417 8.417 8.256 0.161 RESID 187 (E): N 118.780 118.780 120.733 -1.953 RESID 187 (E): HA 4.460 4.460 4.679 -0.219 RESID 187 (E): CA 58.148 58.148 54.966 3.182 RESID 187 (E): CB 34.281 34.281 32.951 1.330 RESID 187 (E): H 7.519 7.519 8.307 -0.788 RESID 188 (E): N 111.844 111.844 127.106 -15.262 RESID 188 (E): H 7.408 7.408 8.498 -1.090 RESID 189 (I): N 118.535 118.535 120.308 -1.773 RESID 189 (I): HA 4.534 4.534 4.772 -0.238 RESID 189 (I): C 176.173 176.173 174.905 1.268 RESID 189 (I): CA 57.599 57.599 59.546 -1.947 RESID 189 (I): CB 45.492 45.492 38.556 6.936 RESID 189 (I): H 7.324 7.324 8.200 -0.876 RESID 190 (T): N 104.686 104.686 122.377 -17.691 RESID 190 (T): HA 4.034 4.034 4.864 -0.830 RESID 190 (T): C 173.997 173.997 173.024 0.973 RESID 190 (T): CA 62.277 62.277 61.458 0.819 RESID 190 (T): CB 72.017 72.017 71.367 0.650 RESID 190 (T): H 6.776 6.776 9.230 -2.454 RESID 191 (I): N 128.396 128.396 127.499 0.897 RESID 191 (I): HA 5.032 5.032 4.200 0.832 RESID 191 (I): C 174.411 174.411 174.805 -0.394 RESID 191 (I): CA 59.216 59.216 59.790 -0.574 RESID 191 (I): CB 40.566 40.566 37.953 2.613 RESID 191 (I): H 9.473 9.473 9.034 0.439 RESID 192 (G): N 115.274 115.274 115.670 -0.396 RESID 192 (G): C 172.887 172.887 172.085 0.802 RESID 192 (G): CA 44.080 44.080 44.339 -0.259 RESID 192 (G): H 9.523 9.523 8.282 1.241 RESID 193 (V): N 122.189 122.189 120.400 1.789 RESID 193 (V): HA 5.010 5.010 4.576 0.434 RESID 193 (V): C 174.625 174.625 173.553 1.072 RESID 193 (V): CA 61.249 61.249 60.603 0.645 RESID 193 (V): CB 34.874 34.874 32.220 2.654 RESID 193 (V): H 8.716 8.716 7.729 0.987 RESID 194 (K): N 124.417 124.417 125.248 -0.831 RESID 194 (K): HA 5.139 5.139 4.491 0.648 RESID 194 (K): C 174.921 174.921 174.247 0.674 RESID 194 (K): CA 53.674 53.674 55.474 -1.800 RESID 194 (K): CB 37.630 37.630 33.961 3.669 RESID 194 (K): H 8.227 8.227 7.749 0.478 RESID 195 (G): N 106.816 106.816 107.331 -0.515 RESID 195 (G): C 172.517 172.517 173.434 -0.917 RESID 195 (G): CA 46.547 46.547 43.685 2.861 RESID 195 (G): H 8.113 8.113 8.378 -0.265 RESID 196 (F): N 113.526 113.526 120.575 -7.049 RESID 196 (F): HA 4.777 4.777 4.269 0.508 RESID 196 (F): C 175.137 175.137 175.498 -0.361 RESID 196 (F): CA 57.137 57.137 58.834 -1.697 RESID 196 (F): CB 41.190 41.190 38.670 2.520 RESID 196 (F): H 7.657 7.657 7.951 -0.294 RESID 197 (Q): N 122.439 122.439 127.151 -4.712 RESID 197 (Q): HA 4.164 4.164 4.105 0.059 RESID 197 (Q): C 178.144 178.144 174.962 3.182 RESID 197 (Q): CA 58.311 58.311 56.683 1.628 RESID 197 (Q): CB 29.233 29.233 29.052 0.181 RESID 197 (Q): H 8.346 8.346 8.206 0.140 RESID 198 (V): N 118.821 118.821 115.494 3.327 RESID 198 (V): HA 3.867 3.867 4.092 -0.225 RESID 198 (V): C 175.200 175.200 174.081 1.119 RESID 198 (V): CA 57.801 57.801 59.010 -1.209 RESID 198 (V): H 8.009 8.009 6.956 1.053 RESID 199 (V): N 109.916 109.916 122.511 -12.595 RESID 199 (V): HA 5.777 5.777 4.200 1.577 RESID 199 (V): C 175.785 175.785 175.385 0.400 RESID 199 (V): CA 58.674 58.674 63.590 -4.916 RESID 199 (V): CB 36.651 36.651 30.665 5.986 RESID 199 (V): H 8.739 8.739 8.385 0.354 RESID 200 (T): N 116.695 116.695 120.544 -3.849 RESID 200 (T): HA 5.221 5.221 4.457 0.764 RESID 200 (T): CA 58.077 58.077 60.114 -2.037 RESID 200 (T): CB 72.487 72.487 69.984 2.503 RESID 200 (T): H 8.426 8.426 7.800 0.626 RESID 201 (P): HA 4.159 4.159 4.750 -0.591 RESID 201 (P): C 177.755 177.755 177.995 -0.240 RESID 201 (P): CA 63.880 63.880 63.319 0.561 RESID 201 (P): CB 32.499 32.499 31.370 1.129 RESID 202 (L): N 123.134 123.134 121.818 1.316 RESID 202 (L): HA 4.720 4.720 3.913 0.807 RESID 202 (L): C 177.622 177.622 177.517 0.105 RESID 202 (L): CA 55.446 55.446 55.921 -0.475 RESID 202 (L): CB 41.032 41.032 41.598 -0.566 RESID 202 (L): H 8.149 8.149 7.830 0.319 N HA C CA CB H RESID 3 (I): -0.086 0.289 -0.413 -2.410 -0.039 0.148 RESID 4 (E): 6.145 0.322 -0.910 -1.526 3.331 0.441 RESID 5 (I): 1.147 -0.146 3.495 0.223 -0.076 0.221 RESID 6 (Y): -9.416 -0.788 ----- 3.550 ----- -0.935 RESID 7 (P): ----- 0.156 -3.468 -8.328 2.886 ----- RESID 8 (D): -0.860 0.302 -0.553 -3.013 -1.154 -0.361 RESID 9 (D): 7.801 -0.196 1.916 1.984 -2.054 0.297 RESID 10 (G): 0.336 ----- 1.146 0.068 ----- 0.522 RESID 11 (N): 1.251 -0.495 1.023 0.240 -2.940 0.712 RESID 12 (T): 4.522 1.092 -3.389 -5.132 2.585 0.485 RESID 13 (L): -10.688 0.323 ----- 3.116 ----- -0.643 RESID 14 (P): ----- -0.279 -1.944 -4.610 4.114 ----- RESID 15 (Y): -1.992 0.425 -2.176 -0.523 1.365 0.399 RESID 16 (Q): 8.334 1.462 -0.177 3.510 0.245 -0.424 RESID 17 (V): 2.254 -0.593 -0.681 2.043 -0.314 0.235 RESID 18 (F): -0.301 0.018 2.960 -2.265 0.800 0.246 RESID 19 (L): 1.341 -0.422 1.732 2.853 1.285 -0.231 RESID 20 (N): 10.203 -0.127 -1.350 1.271 -0.901 -0.150 RESID 21 (L): 5.798 0.105 1.594 -0.288 -1.887 0.995 RESID 22 (E): 3.469 -0.227 0.815 1.763 0.868 -0.688 RESID 23 (N): -6.410 -0.197 0.850 -0.810 -2.066 0.227 RESID 24 (E): 3.800 -0.413 1.522 1.426 -1.371 -0.001 RESID 25 (H): 3.878 -0.509 1.527 3.208 -2.404 0.799 RESID 26 (Y): -6.001 0.470 -2.503 -2.168 -0.303 -0.980 RESID 27 (Y): 4.276 -0.516 1.140 2.289 0.234 -0.584 RESID 28 (A): 3.353 -0.536 2.976 3.363 -2.943 0.765 RESID 29 (Q): 0.813 -0.139 0.151 1.226 -0.758 -0.086 RESID 30 (A): 2.877 0.146 1.269 1.605 2.489 -0.001 RESID 31 (I): -1.183 -0.362 0.891 -1.204 -2.306 0.632 RESID 32 (Q): 1.874 -0.148 1.575 1.001 -0.607 0.013 RESID 33 (L): 9.526 -0.657 0.010 4.853 1.858 0.322 RESID 34 (A): -6.943 -0.934 1.178 -1.399 -0.997 0.401 RESID 35 (Q): 0.166 -0.346 0.479 -0.040 0.105 -0.229 RESID 36 (L): 2.876 -0.433 -0.579 0.947 -0.189 -0.184 RESID 37 (F): -8.979 0.449 -0.810 -2.324 -1.118 -2.428 RESID 38 (A): 0.393 -0.465 0.172 1.999 1.963 -1.138 RESID 39 (H): -6.603 0.100 -0.385 -4.032 -4.460 1.145 RESID 40 (E): 5.849 0.194 -1.009 -1.759 -4.125 0.079 RESID 41 (V): -4.434 0.739 -0.455 -1.131 3.030 0.282 RESID 42 (D): -0.118 -0.442 0.038 1.999 -2.454 0.980 RESID 43 (D): 1.830 0.121 0.539 -2.969 1.096 -0.219 RESID 44 (N): -1.242 0.372 -0.325 -2.040 0.224 0.197 RESID 45 (G): 2.803 ----- 1.004 0.781 ----- -0.008 RESID 46 (Q): 2.838 0.229 1.160 1.002 -0.199 0.764 RESID 47 (L): -6.788 0.718 -1.481 0.792 0.180 0.362 RESID 48 (D): 0.668 0.048 -0.168 -0.718 -0.067 0.823 RESID 49 (L): -1.374 -0.289 0.962 1.502 1.445 0.060 RESID 50 (A): -1.066 -0.108 2.981 1.019 -1.536 -0.201 RESID 51 (K): 2.081 -0.548 1.525 2.325 -0.157 0.142 RESID 52 (A): -0.262 0.009 -0.531 1.883 -0.941 0.333 RESID 53 (L): 1.405 0.172 1.360 0.887 -0.383 0.957 RESID 54 (K): 0.550 -0.177 0.509 1.539 -0.175 -0.512 RESID 55 (K): -0.706 0.044 0.248 -1.185 -0.553 0.197 RESID 56 (A): -0.441 -0.198 0.675 0.578 -0.130 0.054 RESID 57 (Q): -0.826 -0.211 0.077 0.888 0.075 0.545 RESID 58 (A): -1.533 -0.161 0.093 0.666 -0.526 -0.072 RESID 59 (Q): -0.305 0.342 ----- -2.971 -0.112 0.157 RESID 60 (P): ----- 0.261 0.546 -1.019 -0.010 ----- RESID 61 (D): -0.190 -0.007 -0.139 -0.840 -2.491 0.173 RESID 62 (L): -0.656 0.685 0.772 -0.534 0.321 -0.216 RESID 63 (A): 5.596 -0.248 0.814 0.882 -0.075 0.781 RESID 64 (I): 6.934 0.527 1.168 -1.184 0.944 0.569 RESID 65 (I): -2.772 0.252 -0.870 -1.177 1.609 0.638 RESID 66 (A): -1.424 -0.109 -0.157 0.895 0.803 -0.380 RESID 67 (T): 9.186 -0.380 3.386 -0.285 -5.845 -0.212 RESID 68 (N): 5.339 -0.848 2.899 3.820 2.537 -0.048 RESID 69 (N): 0.502 -0.661 -1.537 1.640 -3.804 -0.566 RESID 70 (M): 5.907 -0.030 1.540 0.196 -0.463 0.164 RESID 71 (T): 5.412 0.488 0.153 0.933 0.959 -0.554 RESID 72 (L): 1.335 -0.074 -0.035 0.120 0.206 0.507 RESID 73 (K): 1.764 0.783 -1.360 0.786 6.255 0.052 RESID 74 (K): 3.032 -0.342 -0.636 0.730 0.485 -0.511 RESID 75 (S): 2.187 0.332 0.917 -0.991 -2.004 -0.245 RESID 76 (F): -8.270 0.072 3.533 -0.991 2.300 -1.024 RESID 77 (S): -1.549 0.156 1.064 2.904 -0.523 0.532 RESID 78 (T): -4.354 -0.027 -0.851 -1.804 2.575 -0.574 RESID 79 (L): 0.188 0.494 0.286 1.171 0.699 -0.162 RESID 80 (S): -4.417 -0.083 -1.833 -4.506 -0.308 -0.569 RESID 81 (A): -1.513 0.239 -3.506 -0.284 2.958 1.233 RESID 82 (L): 5.022 0.845 -6.741 -6.164 1.912 1.456 RESID 83 (T): 10.283 -0.006 1.308 -9.638 ----- 0.495 RESID 84 (T): -2.888 -0.082 -0.432 -0.958 0.183 -0.100 RESID 85 (T): 1.953 -0.135 -0.038 1.613 0.029 -0.108 RESID 86 (L): -3.448 0.062 0.293 0.894 ----- 0.073 RESID 87 (S): 0.244 0.285 0.798 -2.569 0.792 0.074 RESID 88 (E): -8.790 0.279 -2.203 -0.743 -1.305 0.435 RESID 89 (Q): 5.233 0.439 -0.928 -1.426 1.065 -0.115 RESID 90 (L): -2.138 0.378 -0.543 -1.427 -0.524 0.281 RESID 91 (K): 2.767 0.751 -3.069 -1.673 2.582 0.431 RESID 92 (I): 2.398 0.117 0.284 3.409 12.812 0.072 RESID 93 (E): -11.300 0.525 1.258 -0.621 -4.364 -1.598 RESID 94 (G): 3.230 ----- -0.909 0.685 ----- 0.597 RESID 95 (V): -7.305 0.250 2.488 1.837 2.282 -0.074 RESID 96 (L): 0.674 0.159 0.507 -0.134 0.121 0.993 RESID 97 (G): 5.300 ----- -0.120 1.582 ----- 0.290 RESID 98 (I): -5.878 -0.075 -1.522 -4.092 -1.869 0.570 RESID 99 (S): -4.834 -0.103 -1.232 0.300 0.197 0.072 RESID 100 (Q): -2.153 0.535 0.734 -1.832 2.967 -0.243 RESID 101 (D): -6.243 -0.813 3.008 2.276 -1.653 0.178 RESID 102 (T): 7.391 0.170 1.800 -3.443 -2.866 -0.524 RESID 103 (Y): 1.193 -0.039 -0.197 -3.097 -1.181 -0.440 RESID 104 (I): 6.425 0.000 -3.026 -2.973 3.266 0.494 RESID 105 (Q): 4.110 ----- 3.244 -1.315 1.637 -1.198 RESID 106 (N): 1.037 -0.484 2.043 3.114 3.191 -0.611 RESID 107 (I): -3.832 -0.407 0.064 -0.098 -4.835 0.530 RESID 108 (L): 2.519 0.213 -3.660 -0.146 1.609 0.308 RESID 109 (S): 14.024 0.210 1.119 -3.585 1.096 0.351 RESID 110 (H): 1.127 -0.280 -2.671 ----- ----- 0.500 RESID 111 (A): 1.004 -0.071 -3.297 0.947 0.248 0.629 RESID 112 (F): 5.026 ----- 2.284 0.901 2.701 0.961 RESID 113 (C): 2.741 -0.163 4.174 -4.732 3.840 0.269 RESID 114 (D): -4.198 0.093 2.323 -1.935 ----- -0.932 RESID 115 (L): -2.502 0.133 ----- 2.832 -2.858 -0.091 RESID 116 (E): ----- -0.184 1.340 2.809 -4.899 ----- RESID 117 (T): 2.437 -0.369 ----- 3.850 0.661 0.685 RESID 119 (K): ----- ----- 0.175 -1.666 ----- ----- RESID 120 (D): -6.141 0.435 -1.586 -3.548 ----- 0.127 RESID 121 (K): 8.555 1.065 ----- 5.744 ----- 0.879 RESID 122 (P): ----- ----- -1.773 3.643 -3.631 ----- RESID 123 (W): 2.483 0.428 ----- 1.122 2.951 0.761 RESID 124 (F): ----- ----- -1.060 2.136 1.262 ----- RESID 125 (H): 2.355 0.115 1.473 -0.729 0.236 0.570 RESID 126 (I): -4.797 0.528 0.273 0.810 2.318 0.910 RESID 127 (N): -1.287 0.006 -1.809 1.528 -0.297 0.383 RESID 128 (A): 3.770 0.780 0.468 -2.248 1.924 0.190 RESID 129 (Q): 1.665 0.060 ----- -0.137 -0.846 0.462 RESID 130 (P): ----- ----- 0.993 0.402 0.003 ----- RESID 131 (D): -4.471 -0.181 0.304 -0.832 -1.912 0.089 RESID 132 (A): 1.558 0.046 1.236 0.539 1.181 0.105 RESID 133 (G): 4.532 ----- 1.749 -0.051 ----- -0.060 RESID 134 (H): -1.573 -0.181 1.387 0.479 -1.183 0.003 RESID 135 (S): -0.978 0.099 1.114 2.447 -3.071 0.639 RESID 136 (V): 3.600 0.070 1.345 0.755 ----- 0.073 RESID 137 (T): -0.089 -0.200 -1.045 2.757 -0.624 0.880 RESID 138 (S): -8.002 0.172 -0.683 1.054 1.585 1.443 RESID 139 (Y): 4.408 0.782 1.729 0.495 0.274 1.482 RESID 140 (S): -4.695 -0.774 5.627 0.394 1.365 -0.466 RESID 141 (Y): -0.545 -0.549 0.960 -4.839 2.701 0.491 RESID 142 (S): 4.839 -0.789 4.040 4.106 1.433 -0.780 RESID 143 (L): -2.992 -0.374 2.903 1.724 -3.388 0.198 RESID 144 (F): -6.667 -0.708 1.197 1.389 3.856 -0.354 RESID 145 (I): -14.433 -1.367 8.751 3.799 -4.757 -1.436 RESID 146 (V): 0.692 0.476 1.752 -2.181 -1.499 1.308 RESID 147 (S): 5.041 0.206 4.839 2.604 1.038 -0.336 RESID 148 (Q): -4.994 0.742 -0.177 1.459 -1.680 0.547 RESID 149 (G): 1.389 ----- 0.459 1.843 ----- -0.363 RESID 150 (E): -0.351 0.565 2.446 2.350 -0.434 0.890 RESID 151 (E): -5.326 -0.070 -0.478 -0.317 0.249 0.590 RESID 152 (T): -3.805 -0.193 2.426 -0.440 -1.326 0.056 RESID 153 (G): 2.533 ----- 0.463 2.586 ----- -0.133 RESID 154 (A): 7.496 0.115 0.337 0.356 -1.900 0.564 RESID 155 (M): 4.100 -0.223 0.210 -1.450 -2.062 -0.582 RESID 156 (M): 0.981 -0.288 0.154 -1.079 -0.919 0.889 RESID 157 (A): -1.177 1.012 0.780 -1.507 2.161 0.191 RESID 158 (A): -4.475 0.802 -1.971 0.108 3.277 -0.003 RESID 159 (G): 8.264 ----- ----- 0.261 ----- -1.490 RESID 160 (P): ----- -0.449 -1.901 1.281 2.309 ----- RESID 161 (L): -5.005 -0.294 ----- -1.525 -4.272 -2.215 RESID 162 (I): -1.735 0.106 2.167 0.647 0.458 -0.928 RESID 163 (I): 5.964 0.285 0.747 0.504 -0.404 1.058 RESID 164 (T): 2.926 0.708 ----- 1.879 2.075 1.311 RESID 165 (V): -9.012 0.815 -0.038 -1.328 2.792 0.386 RESID 166 (T): -2.262 0.574 ----- -2.213 -3.598 0.843 RESID 167 (P): ----- -0.186 0.692 -5.117 1.463 ----- RESID 168 (N): 1.883 -0.143 -0.140 2.571 -0.571 -0.515 RESID 169 (T): -1.459 0.037 -2.049 -1.673 0.561 0.121 RESID 170 (A): -3.933 -0.003 0.846 -0.766 -0.910 -0.381 RESID 171 (I): 4.211 0.306 -0.627 3.690 5.389 0.422 RESID 172 (S): -4.274 0.790 2.665 0.950 1.987 -0.842 RESID 173 (D): -1.973 0.063 0.633 -1.228 -0.533 1.062 RESID 174 (I): -2.679 0.320 0.527 0.155 1.492 0.304 RESID 175 (F): 0.016 ----- 6.062 -1.621 1.160 0.859 RESID 176 (N): -2.558 ----- 3.276 3.252 ----- -0.792 RESID 177 (T): 2.670 1.006 ----- 3.535 4.394 0.085 RESID 178 (K): 5.909 1.536 1.754 6.338 1.891 0.871 RESID 179 (D): 4.079 0.120 1.616 0.332 0.799 -0.488 RESID 180 (W): -11.123 -0.510 ----- 3.094 12.441 1.002 RESID 181 (R): -10.809 0.373 ----- 7.992 ----- 1.300 RESID 182 (L): -4.076 ----- -2.117 6.710 0.893 -0.595 RESID 183 (T): -8.616 -0.346 0.038 -4.445 -1.555 -0.595 RESID 184 (L): -3.947 0.610 0.455 0.007 -5.796 0.159 RESID 185 (Q): -4.543 -0.023 ----- 1.358 -2.286 0.031 RESID 186 (K): ----- 0.501 1.803 7.640 -0.492 0.161 RESID 187 (E): -1.953 -0.219 ----- 3.182 1.330 -0.788 RESID 188 (E): -15.262 ----- ----- ----- ----- -1.090 RESID 189 (I): -1.773 -0.238 1.268 -1.947 6.936 -0.876 RESID 190 (T): -17.691 -0.830 0.973 0.819 0.650 -2.454 RESID 191 (I): 0.897 0.832 -0.394 -0.574 2.613 0.439 RESID 192 (G): -0.396 ----- 0.802 -0.259 ----- 1.241 RESID 193 (V): 1.789 0.434 1.072 0.645 2.654 0.987 RESID 194 (K): -0.831 0.648 0.674 -1.800 3.669 0.478 RESID 195 (G): -0.515 ----- -0.917 2.861 ----- -0.265 RESID 196 (F): -7.049 0.508 -0.361 -1.697 2.520 -0.294 RESID 197 (Q): -4.712 0.059 3.182 1.628 0.181 0.140 RESID 198 (V): 3.327 -0.225 1.119 -1.209 ----- 1.053 RESID 199 (V): -12.595 1.577 0.400 -4.916 5.986 0.354 RESID 200 (T): -3.849 0.764 ----- -2.037 2.503 0.626 RESID 201 (P): ----- -0.591 -0.240 0.561 1.129 ----- RESID 202 (L): 1.316 0.807 0.105 -0.475 -0.566 0.319 DATA CS_STAT_INFO N RMS: 5.098 ppm Count: 188 Average Difference: 0.289 +/- 5.104 ppm DATA CS_STAT_INFO HA RMS: 0.491 ppm Count: 200 Average Difference: -0.077 +/- 0.486 ppm DATA CS_STAT_INFO C RMS: 1.916 ppm Count: 181 Average Difference: -0.462 +/- 1.865 ppm DATA CS_STAT_INFO CA RMS: 2.552 ppm Count: 198 Average Difference: -0.163 +/- 2.554 ppm DATA CS_STAT_INFO CB RMS: 2.631 ppm Count: 176 Average Difference: -0.359 +/- 2.614 ppm DATA CS_STAT_INFO HN RMS: 0.693 ppm Count: 189 Average Difference: -0.106 +/- 0.687 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 2 (S): N 110.845 110.845 114.774 -3.929 RESID 2 (S): HA 4.699 4.699 4.139 0.560 RESID 2 (S): C 173.682 173.682 174.117 -0.435 RESID 2 (S): CA 58.139 58.139 59.238 -1.099 RESID 2 (S): CB 64.156 64.156 62.616 1.540 RESID 2 (S): H 8.128 8.128 8.339 -0.211 RESID 3 (I): N 121.740 121.740 122.881 -1.141 RESID 3 (I): HA 4.472 4.472 4.166 0.306 RESID 3 (I): C 175.412 175.412 175.911 -0.499 RESID 3 (I): CA 60.092 60.092 62.667 -2.575 RESID 3 (I): CB 38.674 38.674 38.589 0.085 RESID 3 (I): H 7.989 7.989 7.850 0.139 RESID 4 (E): N 125.919 125.919 118.243 7.676 RESID 4 (E): HA 4.536 4.536 4.316 0.220 RESID 4 (E): C 174.727 174.727 175.544 -0.817 RESID 4 (E): CA 55.310 55.310 56.766 -1.456 RESID 4 (E): CB 32.012 32.012 28.734 3.278 RESID 4 (E): H 8.470 8.470 8.242 0.228 RESID 5 (I): N 123.008 123.008 119.958 3.050 RESID 5 (I): HA 4.380 4.380 4.474 -0.094 RESID 5 (I): C 178.551 178.551 175.315 3.236 RESID 5 (I): CA 59.914 59.914 59.841 0.073 RESID 5 (I): CB 39.507 39.507 39.669 -0.162 RESID 5 (I): H 8.222 8.222 7.246 0.976 RESID 6 (Y): N 109.451 109.451 119.849 -10.398 RESID 6 (Y): HA 4.147 4.147 4.962 -0.815 RESID 6 (Y): CA 63.733 63.733 60.045 3.688 RESID 6 (Y): H 7.513 7.513 8.494 -0.981 RESID 7 (P): HA 4.299 4.299 4.483 -0.184 RESID 7 (P): C 174.342 174.342 175.798 -1.456 RESID 7 (P): CA 56.962 56.962 64.506 -7.544 RESID 7 (P): CB 34.507 34.507 30.238 4.269 RESID 8 (D): N 117.358 117.358 121.481 -4.123 RESID 8 (D): HA 4.704 4.704 4.533 0.171 RESID 8 (D): C 176.579 176.579 175.078 1.501 RESID 8 (D): CA 53.354 53.354 55.359 -2.005 RESID 8 (D): CB 40.121 40.121 41.337 -1.216 RESID 8 (D): H 7.904 7.904 8.441 -0.537 RESID 9 (D): N 121.829 121.829 119.034 2.795 RESID 9 (D): HA 4.323 4.323 4.622 -0.299 RESID 9 (D): C 177.323 177.323 176.155 1.168 RESID 9 (D): CA 56.284 56.284 54.393 1.891 RESID 9 (D): CB 40.717 40.717 41.728 -1.011 RESID 9 (D): H 8.196 8.196 8.331 -0.135 RESID 10 (G): N 107.549 107.549 107.494 0.055 RESID 10 (G): C 174.186 174.186 172.544 1.642 RESID 10 (G): CA 45.278 45.278 44.947 0.331 RESID 10 (G): H 8.569 8.569 8.334 0.235 RESID 11 (N): N 118.906 118.906 117.741 1.165 RESID 11 (N): HA 4.500 4.500 4.824 -0.324 RESID 11 (N): C 174.569 174.569 173.026 1.543 RESID 11 (N): CA 53.962 53.962 53.507 0.455 RESID 11 (N): CB 37.494 37.494 40.123 -2.629 RESID 11 (N): H 8.401 8.401 7.925 0.476 RESID 12 (T): N 123.337 123.337 116.922 6.415 RESID 12 (T): HA 5.372 5.372 4.358 1.014 RESID 12 (T): C 169.440 169.440 172.797 -3.357 RESID 12 (T): CA 57.228 57.228 62.851 -5.623 RESID 12 (T): CB 72.050 72.050 69.152 2.898 RESID 12 (T): H 8.924 8.924 8.463 0.461 RESID 13 (L): N 113.368 113.368 124.491 -11.123 RESID 13 (L): HA 4.728 4.728 4.675 0.053 RESID 13 (L): CA 58.007 58.007 52.447 5.560 RESID 13 (L): H 7.287 7.287 7.818 -0.531 RESID 14 (P): HA 4.007 4.007 4.270 -0.263 RESID 14 (P): C 174.250 174.250 176.165 -1.915 RESID 14 (P): CA 59.901 59.901 64.578 -4.677 RESID 14 (P): CB 35.910 35.910 31.612 4.298 RESID 15 (Y): N 113.244 113.244 115.878 -2.634 RESID 15 (Y): HA 5.086 5.086 4.774 0.312 RESID 15 (Y): C 173.670 173.670 175.325 -1.655 RESID 15 (Y): CA 57.443 57.443 58.382 -0.939 RESID 15 (Y): CB 39.710 39.710 39.705 0.005 RESID 15 (Y): H 7.966 7.966 7.543 0.423 RESID 16 (Q): N 126.124 126.124 116.228 9.896 RESID 16 (Q): HA 5.531 5.531 4.066 1.465 RESID 16 (Q): C 174.055 174.055 174.243 -0.188 RESID 16 (Q): CA 60.083 60.083 56.210 3.873 RESID 16 (Q): CB 27.234 27.234 27.497 -0.263 RESID 16 (Q): H 7.339 7.339 7.786 -0.447 RESID 17 (V): N 119.464 119.464 117.590 1.874 RESID 17 (V): HA 3.766 3.766 4.401 -0.635 RESID 17 (V): C 173.940 173.940 174.952 -1.012 RESID 17 (V): CA 62.021 62.021 60.326 1.695 RESID 17 (V): CB 32.639 32.639 33.470 -0.831 RESID 17 (V): H 7.821 7.821 7.634 0.187 RESID 18 (F): N 125.732 125.732 126.419 -0.687 RESID 18 (F): HA 4.767 4.767 4.638 0.129 RESID 18 (F): C 176.303 176.303 173.683 2.620 RESID 18 (F): CA 57.023 57.023 58.919 -1.896 RESID 18 (F): CB 42.114 42.114 40.405 1.709 RESID 18 (F): H 9.038 9.038 8.746 0.292 RESID 19 (L): N 119.111 119.111 116.748 2.363 RESID 19 (L): HA 4.463 4.463 4.818 -0.355 RESID 19 (L): C 177.889 177.889 176.275 1.614 RESID 19 (L): CA 58.199 58.199 55.110 3.089 RESID 19 (L): CB 42.003 42.003 41.577 0.426 RESID 19 (L): H 8.067 8.067 7.811 0.256 RESID 20 (N): N 128.285 128.285 119.437 8.848 RESID 20 (N): HA 4.522 4.522 4.686 -0.164 RESID 20 (N): C 173.317 173.317 174.463 -1.146 RESID 20 (N): CA 55.265 55.265 54.034 1.231 RESID 20 (N): CB 38.344 38.344 39.178 -0.834 RESID 20 (N): H 8.604 8.604 8.425 0.179 RESID 21 (L): N 120.695 120.695 114.807 5.888 RESID 21 (L): HA 4.998 4.998 4.735 0.263 RESID 21 (L): C 176.515 176.515 175.109 1.406 RESID 21 (L): CA 53.286 53.286 53.157 0.129 RESID 21 (L): CB 42.472 42.472 44.373 -1.901 RESID 21 (L): H 8.460 8.460 7.326 1.134 RESID 22 (E): N 125.375 125.375 118.424 6.951 RESID 22 (E): HA 4.184 4.184 4.136 0.048 RESID 22 (E): C 176.500 176.500 175.244 1.256 RESID 22 (E): CA 58.476 58.476 56.562 1.914 RESID 22 (E): CB 30.698 30.698 29.736 0.962 RESID 22 (E): H 8.137 8.137 8.560 -0.423 RESID 23 (N): N 117.223 117.223 122.350 -5.127 RESID 23 (N): HA 4.891 4.891 4.894 -0.003 RESID 23 (N): C 175.483 175.483 174.804 0.679 RESID 23 (N): CA 51.654 51.654 52.429 -0.775 RESID 23 (N): CB 39.569 39.569 41.844 -2.275 RESID 23 (N): H 8.826 8.826 8.546 0.280 RESID 24 (E): N 123.855 123.855 123.548 0.307 RESID 24 (E): HA 4.008 4.008 4.580 -0.572 RESID 24 (E): C 177.677 177.677 175.980 1.697 RESID 24 (E): CA 58.284 58.284 56.868 1.415 RESID 24 (E): CB 28.833 28.833 30.728 -1.895 RESID 24 (E): H 8.969 8.969 9.227 -0.258 RESID 25 (H): N 119.645 119.645 115.465 4.180 RESID 25 (H): HA 4.290 4.290 4.742 -0.452 RESID 25 (H): C 176.282 176.282 174.799 1.483 RESID 25 (H): CA 58.186 58.186 55.414 2.772 RESID 25 (H): CB 28.265 28.265 30.788 -2.523 RESID 25 (H): H 8.657 8.657 7.983 0.674 RESID 26 (Y): N 115.549 115.549 119.459 -3.910 RESID 26 (Y): HA 4.723 4.723 4.389 0.334 RESID 26 (Y): C 174.012 174.012 175.086 -1.074 RESID 26 (Y): CA 58.845 58.845 57.621 1.224 RESID 26 (Y): CB 37.452 37.452 36.352 1.100 RESID 26 (Y): H 7.534 7.534 8.321 -0.787 RESID 27 (Y): N 122.147 122.147 119.684 2.463 RESID 27 (Y): HA 3.722 3.722 3.823 -0.101 RESID 27 (Y): C 176.238 176.238 175.013 1.225 RESID 27 (Y): CA 62.593 62.593 59.310 3.283 RESID 27 (Y): CB 38.998 38.998 38.393 0.605 RESID 27 (Y): H 7.640 7.640 7.458 0.182 RESID 28 (A): N 119.007 119.007 115.647 3.360 RESID 28 (A): HA 3.900 3.900 4.297 -0.397 RESID 28 (A): C 180.657 180.657 177.758 2.899 RESID 28 (A): CA 55.707 55.707 52.293 3.414 RESID 28 (A): CB 17.476 17.476 20.143 -2.667 RESID 28 (A): H 8.448 8.448 7.490 0.958 RESID 29 (Q): N 119.820 119.820 119.069 0.751 RESID 29 (Q): HA 3.893 3.893 4.178 -0.285 RESID 29 (Q): C 177.636 177.636 177.410 0.226 RESID 29 (Q): CA 59.005 59.005 57.576 1.429 RESID 29 (Q): CB 27.765 27.765 28.473 -0.708 RESID 29 (Q): H 8.079 8.079 8.048 0.031 RESID 30 (A): N 121.467 121.467 119.120 2.347 RESID 30 (A): HA 4.057 4.057 4.165 -0.108 RESID 30 (A): C 178.910 178.910 177.610 1.300 RESID 30 (A): CA 55.336 55.336 53.585 1.751 RESID 30 (A): CB 20.049 20.049 18.310 1.739 RESID 30 (A): H 7.941 7.941 8.243 -0.302 RESID 31 (I): N 115.706 115.706 117.726 -2.020 RESID 31 (I): HA 3.388 3.388 3.781 -0.393 RESID 31 (I): C 178.574 178.574 177.699 0.875 RESID 31 (I): CA 61.960 61.960 63.569 -1.609 RESID 31 (I): CB 35.538 35.538 37.957 -2.419 RESID 31 (I): H 7.924 7.924 7.216 0.708 RESID 32 (Q): N 120.527 120.527 117.709 2.818 RESID 32 (Q): HA 3.897 3.897 4.048 -0.151 RESID 32 (Q): C 179.467 179.467 177.732 1.735 RESID 32 (Q): CA 59.283 59.283 58.329 0.954 RESID 32 (Q): CB 28.110 28.110 28.777 -0.667 RESID 32 (Q): H 7.831 7.831 7.737 0.094 RESID 33 (L): N 121.489 121.489 111.871 9.618 RESID 33 (L): HA 4.024 4.024 4.715 -0.691 RESID 33 (L): C 177.698 177.698 177.460 0.238 RESID 33 (L): CA 57.997 57.997 52.938 5.059 RESID 33 (L): CB 41.831 41.831 40.075 1.756 RESID 33 (L): H 7.766 7.766 7.505 0.261 RESID 34 (A): N 118.091 118.091 125.452 -7.361 RESID 34 (A): HA 3.020 3.020 4.014 -0.994 RESID 34 (A): C 180.768 180.768 179.612 1.156 RESID 34 (A): CA 53.998 53.998 55.544 -1.546 RESID 34 (A): CB 17.510 17.510 18.445 -0.935 RESID 34 (A): H 7.556 7.556 7.782 -0.226 RESID 35 (Q): N 116.676 116.676 116.491 0.185 RESID 35 (Q): HA 3.796 3.796 4.154 -0.358 RESID 35 (Q): C 178.097 178.097 177.533 0.564 RESID 35 (Q): CA 57.865 57.865 57.849 0.016 RESID 35 (Q): CB 28.009 28.009 27.794 0.215 RESID 35 (Q): H 8.334 8.334 8.554 -0.220 RESID 36 (L): N 121.639 121.639 118.521 3.118 RESID 36 (L): HA 3.839 3.839 4.279 -0.440 RESID 36 (L): C 177.917 177.917 178.835 -0.918 RESID 36 (L): CA 57.894 57.894 56.820 1.074 RESID 36 (L): CB 42.007 42.007 42.174 -0.167 RESID 36 (L): H 7.494 7.494 7.581 -0.087 RESID 37 (F): N 110.907 110.907 120.324 -9.417 RESID 37 (F): HA 4.607 4.607 4.162 0.445 RESID 37 (F): C 175.657 175.657 176.400 -0.743 RESID 37 (F): CA 57.789 57.789 59.986 -2.196 RESID 37 (F): CB 38.606 38.606 39.736 -1.130 RESID 37 (F): H 6.188 6.188 8.645 -2.457 RESID 38 (A): N 117.990 117.990 117.887 0.103 RESID 38 (A): HA 3.407 3.407 3.768 -0.361 RESID 38 (A): C 176.798 176.798 176.723 0.075 RESID 38 (A): CA 55.121 55.121 52.989 2.132 RESID 38 (A): CB 20.249 20.249 18.455 1.794 RESID 38 (A): H 6.927 6.927 8.312 -1.385 RESID 39 (H): N 109.894 109.894 116.869 -6.975 RESID 39 (H): HA 4.732 4.732 4.618 0.114 RESID 39 (H): C 175.839 175.839 176.171 -0.332 RESID 39 (H): CA 54.276 54.276 58.140 -3.864 RESID 39 (H): CB 27.930 27.930 32.287 -4.357 RESID 39 (H): H 8.714 8.714 7.565 1.149 RESID 40 (E): N 123.721 123.721 118.420 5.301 RESID 40 (E): HA 4.700 4.700 4.487 0.213 RESID 40 (E): C 174.477 174.477 175.454 -0.977 RESID 40 (E): CA 53.657 53.657 55.592 -1.935 RESID 40 (E): CB 25.235 25.235 29.299 -4.064 RESID 40 (E): H 7.704 7.704 7.673 0.030 RESID 41 (V): N 109.801 109.801 113.503 -3.702 RESID 41 (V): HA 5.044 5.044 4.286 0.758 RESID 41 (V): C 175.170 175.170 175.551 -0.381 RESID 41 (V): CA 58.201 58.201 59.542 -1.341 RESID 41 (V): CB 35.753 35.753 32.763 2.990 RESID 41 (V): H 7.288 7.288 7.056 0.232 RESID 42 (D): N 119.336 119.336 120.448 -1.112 RESID 42 (D): HA 4.316 4.316 4.699 -0.383 RESID 42 (D): C 177.063 177.063 177.266 -0.203 RESID 42 (D): CA 55.380 55.380 53.104 2.276 RESID 42 (D): CB 41.324 41.324 43.185 -1.861 RESID 42 (D): H 8.665 8.665 7.806 0.859 RESID 43 (D): N 121.828 121.828 121.046 0.782 RESID 43 (D): HA 4.316 4.316 4.162 0.154 RESID 43 (D): C 178.148 178.148 177.498 0.650 RESID 43 (D): CA 53.939 53.939 57.743 -3.804 RESID 43 (D): CB 41.732 41.732 41.149 0.583 RESID 43 (D): H 8.511 8.511 8.767 -0.256 RESID 44 (N): N 116.193 116.193 116.282 -0.089 RESID 44 (N): HA 4.850 4.850 4.422 0.428 RESID 44 (N): C 175.670 175.670 175.797 -0.127 RESID 44 (N): CA 52.699 52.699 54.952 -2.253 RESID 44 (N): CB 39.578 39.578 39.358 0.220 RESID 44 (N): H 8.286 8.286 8.379 -0.093 RESID 45 (G): N 108.325 108.325 105.541 2.784 RESID 45 (G): C 173.600 173.600 172.364 1.236 RESID 45 (G): CA 45.470 45.470 44.420 1.050 RESID 45 (G): H 8.010 8.010 7.934 0.076 RESID 46 (Q): N 120.227 120.227 117.867 2.360 RESID 46 (Q): HA 4.300 4.300 4.030 0.270 RESID 46 (Q): C 175.878 175.878 174.731 1.147 RESID 46 (Q): CA 54.075 54.075 53.176 0.899 RESID 46 (Q): CB 29.715 29.715 29.673 0.042 RESID 46 (Q): H 8.056 8.056 7.454 0.602 RESID 47 (L): N 115.545 115.545 123.048 -7.503 RESID 47 (L): HA 4.695 4.695 4.085 0.610 RESID 47 (L): C 174.340 174.340 175.768 -1.428 RESID 47 (L): CA 56.682 56.682 56.168 0.514 RESID 47 (L): CB 42.708 42.708 42.558 0.150 RESID 47 (L): H 8.714 8.714 8.401 0.313 RESID 48 (D): N 128.549 128.549 127.833 0.716 RESID 48 (D): HA 4.832 4.832 4.777 0.055 RESID 48 (D): C 176.187 176.187 176.366 -0.179 RESID 48 (D): CA 52.023 52.023 52.478 -0.455 RESID 48 (D): CB 42.129 42.129 42.010 0.120 RESID 48 (D): H 8.954 8.954 8.177 0.777 RESID 49 (L): N 125.216 125.216 126.509 -1.293 RESID 49 (L): HA 3.931 3.931 4.222 -0.291 RESID 49 (L): C 178.573 178.573 177.576 0.997 RESID 49 (L): CA 58.097 58.097 56.513 1.584 RESID 49 (L): CB 42.064 42.064 40.645 1.419 RESID 49 (L): H 8.964 8.964 8.862 0.102 RESID 50 (A): N 121.199 121.199 122.646 -1.447 RESID 50 (A): HA 4.081 4.081 4.166 -0.085 RESID 50 (A): C 181.434 181.434 178.477 2.957 RESID 50 (A): CA 55.341 55.341 54.481 0.860 RESID 50 (A): CB 17.839 17.839 19.291 -1.452 RESID 50 (A): H 8.108 8.108 8.299 -0.191 RESID 51 (K): N 120.307 120.307 118.091 2.216 RESID 51 (K): HA 3.924 3.924 4.465 -0.541 RESID 51 (K): C 180.089 180.089 178.525 1.564 RESID 51 (K): CA 59.879 59.879 57.540 2.339 RESID 51 (K): CB 33.168 33.168 33.216 -0.048 RESID 51 (K): H 7.833 7.833 7.653 0.180 RESID 52 (A): N 123.136 123.136 123.394 -0.258 RESID 52 (A): HA 4.254 4.254 4.272 -0.018 RESID 52 (A): C 177.962 177.962 178.503 -0.541 RESID 52 (A): CA 55.948 55.948 54.035 1.913 RESID 52 (A): CB 17.214 17.214 18.170 -0.956 RESID 52 (A): H 9.070 9.070 8.706 0.364 RESID 53 (L): N 120.525 120.525 118.856 1.669 RESID 53 (L): HA 4.331 4.331 4.136 0.195 RESID 53 (L): C 178.745 178.745 177.287 1.458 RESID 53 (L): CA 58.017 58.017 57.262 0.755 RESID 53 (L): CB 41.701 41.701 42.011 -0.310 RESID 53 (L): H 8.614 8.614 7.685 0.929 RESID 54 (K): N 118.646 118.646 117.923 0.723 RESID 54 (K): HA 4.019 4.019 4.171 -0.152 RESID 54 (K): C 179.576 179.576 179.021 0.555 RESID 54 (K): CA 59.384 59.384 58.404 0.980 RESID 54 (K): CB 32.324 32.324 32.565 -0.241 RESID 54 (K): H 7.415 7.415 7.881 -0.466 RESID 55 (K): N 120.303 120.303 120.891 -0.588 RESID 55 (K): HA 4.119 4.119 4.092 0.027 RESID 55 (K): C 179.095 179.095 178.747 0.348 RESID 55 (K): CA 58.222 58.222 59.302 -1.080 RESID 55 (K): CB 31.692 31.692 32.302 -0.610 RESID 55 (K): H 7.968 7.968 7.808 0.160 RESID 56 (A): N 121.141 121.141 121.295 -0.154 RESID 56 (A): HA 4.103 4.103 4.462 -0.359 RESID 56 (A): C 179.853 179.853 179.695 0.158 RESID 56 (A): CA 55.389 55.389 54.703 0.686 RESID 56 (A): CB 18.272 18.272 18.431 -0.159 RESID 56 (A): H 8.459 8.459 8.306 0.153 RESID 57 (Q): N 115.455 115.455 117.758 -2.303 RESID 57 (Q): HA 3.947 3.947 4.217 -0.270 RESID 57 (Q): C 176.579 176.579 176.603 -0.024 RESID 57 (Q): CA 57.942 57.942 57.286 0.656 RESID 57 (Q): CB 28.596 28.596 28.302 0.294 RESID 57 (Q): H 8.324 8.324 7.868 0.456 RESID 58 (A): N 118.966 118.966 120.418 -1.452 RESID 58 (A): HA 4.336 4.336 4.493 -0.157 RESID 58 (A): C 177.280 177.280 176.923 0.357 RESID 58 (A): CA 52.056 52.056 51.285 0.771 RESID 58 (A): CB 19.187 19.187 19.539 -0.352 RESID 58 (A): H 7.305 7.305 7.421 -0.116 RESID 59 (Q): N 119.797 119.797 119.761 0.036 RESID 59 (Q): HA 4.668 4.668 4.314 0.354 RESID 59 (Q): CA 52.192 52.192 54.897 -2.705 RESID 59 (Q): CB 28.427 28.427 28.656 -0.229 RESID 59 (Q): H 7.470 7.470 7.302 0.168 RESID 60 (P): HA 4.431 4.431 4.204 0.227 RESID 60 (P): C 177.027 177.027 176.444 0.583 RESID 60 (P): CA 64.286 64.286 65.091 -0.804 RESID 60 (P): CB 32.110 32.110 32.228 -0.118 RESID 61 (D): N 114.032 114.032 114.618 -0.586 RESID 61 (D): HA 4.568 4.568 4.573 -0.005 RESID 61 (D): C 175.235 175.235 175.473 -0.238 RESID 61 (D): CA 53.786 53.786 55.239 -1.453 RESID 61 (D): CB 39.617 39.617 41.699 -2.082 RESID 61 (D): H 8.579 8.579 8.230 0.349 RESID 62 (L): N 119.064 119.064 119.768 -0.704 RESID 62 (L): HA 5.154 5.154 4.465 0.689 RESID 62 (L): C 175.857 175.857 175.073 0.784 RESID 62 (L): CA 53.730 53.730 54.285 -0.555 RESID 62 (L): CB 44.617 44.617 44.200 0.417 RESID 62 (L): H 7.494 7.494 7.729 -0.235 RESID 63 (A): N 123.325 123.325 117.856 5.469 RESID 63 (A): HA 4.772 4.772 4.976 -0.204 RESID 63 (A): C 176.609 176.609 175.722 0.887 RESID 63 (A): CA 50.875 50.875 50.044 0.831 RESID 63 (A): CB 21.136 21.136 21.188 -0.052 RESID 63 (A): H 8.317 8.317 7.559 0.758 RESID 64 (I): N 123.630 123.630 116.713 6.917 RESID 64 (I): HA 4.377 4.377 3.896 0.481 RESID 64 (I): C 176.955 176.955 175.557 1.398 RESID 64 (I): CA 62.104 62.104 63.285 -1.181 RESID 64 (I): CB 37.784 37.784 36.678 1.106 RESID 64 (I): H 8.935 8.935 8.376 0.559 RESID 65 (I): N 123.488 123.488 126.287 -2.799 RESID 65 (I): HA 4.580 4.580 4.335 0.245 RESID 65 (I): C 175.289 175.289 176.191 -0.902 RESID 65 (I): CA 60.217 60.217 61.424 -1.207 RESID 65 (I): CB 40.686 40.686 39.134 1.552 RESID 65 (I): H 8.739 8.739 8.115 0.624 RESID 66 (A): N 122.210 122.210 124.097 -1.887 RESID 66 (A): HA 4.679 4.679 4.795 -0.116 RESID 66 (A): C 175.132 175.132 175.268 -0.136 RESID 66 (A): CA 52.492 52.492 51.603 0.889 RESID 66 (A): CB 22.181 22.181 21.109 1.072 RESID 66 (A): H 7.653 7.653 7.980 -0.327 RESID 67 (T): N 124.268 124.268 115.593 8.675 RESID 67 (T): HA 4.170 4.170 4.797 -0.627 RESID 67 (T): C 177.029 177.029 173.626 3.403 RESID 67 (T): CA 60.565 60.565 60.658 -0.093 RESID 67 (T): CB 62.330 62.330 67.991 -5.661 RESID 67 (T): H 8.351 8.351 8.627 -0.276 RESID 68 (N): N 125.730 125.730 120.348 5.382 RESID 68 (N): HA 4.084 4.084 4.982 -0.898 RESID 68 (N): C 176.256 176.256 173.637 2.619 RESID 68 (N): CA 55.266 55.266 51.791 3.475 RESID 68 (N): CB 43.850 43.850 41.260 2.590 RESID 68 (N): H 7.953 7.953 8.437 -0.484 RESID 69 (N): N 117.824 117.824 117.891 -0.067 RESID 69 (N): HA 5.144 5.144 4.964 0.180 RESID 69 (N): C 173.049 173.049 174.474 -1.425 RESID 69 (N): CA 53.574 53.574 52.304 1.270 RESID 69 (N): CB 38.978 38.978 42.458 -3.479 RESID 69 (N): H 7.794 7.794 8.408 -0.614 RESID 70 (M): N 122.784 122.784 116.490 6.294 RESID 70 (M): HA 4.836 4.836 4.854 -0.018 RESID 70 (M): C 175.372 175.372 174.128 1.244 RESID 70 (M): CA 55.018 55.018 54.851 0.167 RESID 70 (M): CB 36.276 36.276 36.783 -0.507 RESID 70 (M): H 8.859 8.859 8.828 0.031 RESID 71 (T): N 120.043 120.043 115.096 4.947 RESID 71 (T): HA 5.166 5.166 4.638 0.528 RESID 71 (T): C 172.842 172.842 172.557 0.285 RESID 71 (T): CA 62.301 62.301 61.590 0.711 RESID 71 (T): CB 71.265 71.265 69.734 1.531 RESID 71 (T): H 8.601 8.601 8.719 -0.118 RESID 72 (L): N 127.863 127.863 126.680 1.183 RESID 72 (L): HA 4.694 4.694 4.745 -0.051 RESID 72 (L): C 174.078 174.078 174.141 -0.063 RESID 72 (L): CA 54.032 54.032 53.828 0.204 RESID 72 (L): CB 45.528 45.528 45.014 0.514 RESID 72 (L): H 9.352 9.352 8.644 0.708 RESID 73 (K): N 125.476 125.476 123.761 1.715 RESID 73 (K): HA 5.349 5.349 4.544 0.805 RESID 73 (K): C 172.921 172.921 174.295 -1.374 RESID 73 (K): CA 55.520 55.520 54.790 0.730 RESID 73 (K): CB 41.942 41.942 35.410 6.532 RESID 73 (K): H 8.518 8.518 8.456 0.062 RESID 74 (K): N 124.268 124.268 122.042 2.226 RESID 74 (K): HA 4.357 4.357 4.764 -0.407 RESID 74 (K): C 174.009 174.009 174.898 -0.889 RESID 74 (K): CA 55.197 55.197 54.214 0.983 RESID 74 (K): CB 35.994 35.994 35.593 0.401 RESID 74 (K): H 8.363 8.363 8.752 -0.389 RESID 75 (S): N 115.492 115.492 113.496 1.996 RESID 75 (S): HA 4.728 4.728 4.520 0.208 RESID 75 (S): C 174.256 174.256 172.834 1.422 RESID 75 (S): CA 56.819 56.819 57.903 -1.083 RESID 75 (S): CB 63.812 63.812 64.957 -1.145 RESID 75 (S): H 7.890 7.890 8.197 -0.307 RESID 76 (F): N 114.848 114.848 122.428 -7.580 RESID 76 (F): HA 4.724 4.724 4.481 0.243 RESID 76 (F): C 178.601 178.601 174.742 3.859 RESID 76 (F): CA 57.448 57.448 58.587 -1.139 RESID 76 (F): CB 40.963 40.963 39.076 1.887 RESID 76 (F): H 7.298 7.298 8.560 -1.262 RESID 77 (S): N 112.940 112.940 114.263 -1.323 RESID 77 (S): HA 4.700 4.700 4.467 0.233 RESID 77 (S): C 174.549 174.549 173.632 0.917 RESID 77 (S): CA 60.663 60.663 58.365 2.298 RESID 77 (S): CB 63.636 63.636 64.074 -0.438 RESID 77 (S): H 8.187 8.187 7.607 0.580 RESID 78 (T): N 107.509 107.509 115.994 -8.485 RESID 78 (T): HA 4.526 4.526 4.446 0.080 RESID 78 (T): C 174.395 174.395 175.015 -0.620 RESID 78 (T): CA 58.984 58.984 61.705 -2.721 RESID 78 (T): CB 73.039 73.039 69.927 3.111 RESID 78 (T): H 7.367 7.367 8.059 -0.692 RESID 79 (L): N 123.239 123.239 124.478 -1.239 RESID 79 (L): HA 4.737 4.737 4.112 0.625 RESID 79 (L): C 178.430 178.430 178.155 0.275 RESID 79 (L): CA 57.381 57.381 56.182 1.199 RESID 79 (L): CB 41.984 41.984 41.840 0.144 RESID 79 (L): H 8.698 8.698 8.680 0.018 RESID 80 (S): N 111.862 111.862 114.424 -2.562 RESID 80 (S): HA 4.103 4.103 4.085 0.018 RESID 80 (S): C 174.109 174.109 175.645 -1.536 RESID 80 (S): CA 57.264 57.264 60.969 -3.705 RESID 80 (S): CB 62.146 62.146 62.846 -0.700 RESID 80 (S): H 7.910 7.910 8.197 -0.287 RESID 81 (A): N 121.743 121.743 123.211 -1.468 RESID 81 (A): HA 4.742 4.742 4.477 0.265 RESID 81 (A): C 175.519 175.519 179.008 -3.489 RESID 81 (A): CA 53.691 53.691 53.804 -0.113 RESID 81 (A): CB 21.785 21.785 18.944 2.841 RESID 81 (A): H 8.963 8.963 7.642 1.321 RESID 82 (L): N 125.158 125.158 120.120 5.038 RESID 82 (L): HA 5.011 5.011 4.162 0.849 RESID 82 (L): C 172.592 172.592 179.130 -6.538 RESID 82 (L): CA 51.661 51.661 57.957 -6.296 RESID 82 (L): CB 43.174 43.174 41.304 1.870 RESID 82 (L): H 9.094 9.094 7.685 1.409 RESID 83 (T): N 120.865 120.865 109.963 10.902 RESID 83 (T): HA 4.068 4.068 4.120 -0.052 RESID 83 (T): C 177.889 177.889 176.744 1.145 RESID 83 (T): CA 56.557 56.557 65.727 -9.170 RESID 83 (T): H 8.413 8.413 7.679 0.734 RESID 84 (T): N 117.148 117.148 120.050 -2.902 RESID 84 (T): HA 3.875 3.875 4.036 -0.161 RESID 84 (T): C 175.847 175.847 176.178 -0.331 RESID 84 (T): CA 67.025 67.025 67.725 -0.700 RESID 84 (T): CB 68.474 68.474 68.376 0.098 RESID 84 (T): H 7.643 7.643 7.598 0.045 RESID 85 (T): N 119.316 119.316 117.286 2.030 RESID 85 (T): HA 3.941 3.941 4.169 -0.228 RESID 85 (T): C 175.909 175.909 176.015 -0.106 RESID 85 (T): CA 67.303 67.303 65.520 1.783 RESID 85 (T): CB 68.646 68.646 68.847 -0.201 RESID 85 (T): H 7.636 7.636 7.657 -0.021 RESID 86 (L): N 118.332 118.332 122.036 -3.704 RESID 86 (L): HA 4.128 4.128 4.081 0.047 RESID 86 (L): C 177.863 177.863 177.457 0.406 RESID 86 (L): CA 58.635 58.635 57.711 0.924 RESID 86 (L): H 7.665 7.665 7.604 0.061 RESID 87 (S): N 112.919 112.919 113.100 -0.181 RESID 87 (S): HA 4.513 4.513 4.181 0.332 RESID 87 (S): C 177.902 177.902 177.254 0.648 RESID 87 (S): CA 58.120 58.120 60.903 -2.783 RESID 87 (S): CB 64.117 64.117 62.966 1.151 RESID 87 (S): H 8.335 8.335 8.032 0.303 RESID 88 (E): N 114.548 114.548 122.943 -8.395 RESID 88 (E): HA 4.348 4.348 4.055 0.293 RESID 88 (E): C 176.080 176.080 177.797 -1.717 RESID 88 (E): CA 58.155 58.155 59.311 -1.156 RESID 88 (E): CB 28.284 28.284 29.729 -1.445 RESID 88 (E): H 8.342 8.342 7.741 0.601 RESID 89 (Q): N 120.634 120.634 114.922 5.712 RESID 89 (Q): HA 4.854 4.854 4.391 0.463 RESID 89 (Q): C 176.008 176.008 177.848 -1.840 RESID 89 (Q): CA 54.171 54.171 56.623 -2.452 RESID 89 (Q): CB 29.738 29.738 28.455 1.283 RESID 89 (Q): H 8.051 8.051 8.389 -0.338 RESID 90 (L): N 120.656 120.656 122.938 -2.282 RESID 90 (L): HA 4.493 4.493 4.311 0.182 RESID 90 (L): C 177.095 177.095 177.745 -0.650 RESID 90 (L): CA 55.444 55.444 55.770 -0.326 RESID 90 (L): CB 41.449 41.449 41.238 0.211 RESID 90 (L): H 8.183 8.183 8.094 0.089 RESID 91 (K): N 121.389 121.389 120.582 0.807 RESID 91 (K): HA 4.572 4.572 4.094 0.478 RESID 91 (K): C 174.205 174.205 177.452 -3.247 RESID 91 (K): CA 57.404 57.404 59.516 -2.112 RESID 91 (K): CB 34.423 34.423 32.438 1.985 RESID 91 (K): H 8.301 8.301 7.514 0.787 RESID 92 (I): N 118.304 118.304 115.950 2.354 RESID 92 (I): HA 4.182 4.182 4.055 0.127 RESID 92 (I): C 175.952 175.952 175.811 0.141 RESID 92 (I): CA 63.586 63.586 61.032 2.554 RESID 92 (I): CB 48.652 48.652 36.559 12.093 RESID 92 (I): H 7.352 7.352 7.401 -0.049 RESID 93 (E): N 110.376 110.376 122.008 -11.632 RESID 93 (E): HA 4.724 4.724 4.258 0.466 RESID 93 (E): C 177.619 177.619 176.726 0.893 RESID 93 (E): CA 55.655 55.655 55.434 0.221 RESID 93 (E): CB 24.953 24.953 28.946 -3.993 RESID 93 (E): H 5.915 5.915 7.426 -1.511 RESID 94 (G): N 110.446 110.446 107.379 3.067 RESID 94 (G): C 173.984 173.984 175.528 -1.544 RESID 94 (G): CA 45.405 45.405 45.013 0.392 RESID 94 (G): H 8.528 8.528 7.900 0.628 RESID 95 (V): N 113.666 113.666 118.332 -4.666 RESID 95 (V): HA 4.399 4.399 4.077 0.322 RESID 95 (V): C 177.063 177.063 174.561 2.502 RESID 95 (V): CA 63.307 63.307 61.958 1.349 RESID 95 (V): CB 32.404 32.404 28.989 3.415 RESID 95 (V): H 8.079 8.079 8.161 -0.082 RESID 96 (L): N 121.818 121.818 120.061 1.757 RESID 96 (L): HA 4.718 4.718 4.585 0.133 RESID 96 (L): C 177.782 177.782 177.785 -0.003 RESID 96 (L): CA 55.470 55.470 55.703 -0.233 RESID 96 (L): CB 42.155 42.155 42.417 -0.263 RESID 96 (L): H 8.522 8.522 7.870 0.652 RESID 97 (G): N 109.906 109.906 105.003 4.903 RESID 97 (G): C 173.960 173.960 174.372 -0.412 RESID 97 (G): CA 45.365 45.365 44.283 1.082 RESID 97 (G): H 8.332 8.332 8.207 0.125 RESID 98 (I): N 115.387 115.387 120.189 -4.802 RESID 98 (I): HA 3.771 3.771 3.940 -0.169 RESID 98 (I): C 173.960 173.960 175.707 -1.747 RESID 98 (I): CA 58.168 58.168 61.965 -3.797 RESID 98 (I): CB 37.123 37.123 39.230 -2.107 RESID 98 (I): H 8.106 8.106 7.618 0.488 RESID 99 (S): N 115.354 115.354 116.897 -1.543 RESID 99 (S): HA 4.513 4.513 4.570 -0.057 RESID 99 (S): C 174.340 174.340 174.974 -0.634 RESID 99 (S): CA 58.145 58.145 57.671 0.474 RESID 99 (S): CB 64.216 64.216 63.797 0.419 RESID 99 (S): H 8.101 8.101 8.011 0.090 RESID 100 (Q): N 117.326 117.326 119.552 -2.226 RESID 100 (Q): HA 4.715 4.715 4.196 0.519 RESID 100 (Q): C 177.025 177.025 176.348 0.677 RESID 100 (Q): CA 56.421 56.421 57.978 -1.557 RESID 100 (Q): CB 31.486 31.486 28.779 2.707 RESID 100 (Q): H 8.347 8.347 8.601 -0.254 RESID 101 (D): N 110.865 110.865 118.027 -7.162 RESID 101 (D): HA 3.964 3.964 4.650 -0.686 RESID 101 (D): C 178.542 178.542 175.426 3.116 RESID 101 (D): CA 56.794 56.794 54.347 2.447 RESID 101 (D): CB 39.730 39.730 41.400 -1.670 RESID 101 (D): H 8.178 8.178 7.956 0.222 RESID 102 (T): N 120.656 120.656 112.820 7.836 RESID 102 (T): HA 4.281 4.281 3.966 0.315 RESID 102 (T): C 174.660 174.660 172.499 2.161 RESID 102 (T): CA 59.948 59.948 63.019 -3.071 RESID 102 (T): CB 63.704 63.704 67.734 -4.030 RESID 102 (T): H 7.770 7.770 8.203 -0.433 RESID 103 (Y): N 120.555 120.555 117.169 3.386 RESID 103 (Y): HA 4.636 4.636 4.773 -0.137 RESID 103 (Y): C 174.610 174.610 175.789 -1.179 RESID 103 (Y): CA 53.965 53.965 56.432 -2.467 RESID 103 (Y): CB 40.974 40.974 40.225 0.749 RESID 103 (Y): H 8.046 8.046 7.429 0.617 RESID 104 (I): N 122.702 122.702 117.472 5.230 RESID 104 (I): HA 4.005 4.005 3.940 0.065 RESID 104 (I): C 173.933 173.933 177.166 -3.233 RESID 104 (I): CA 59.196 59.196 61.541 -2.345 RESID 104 (I): CB 42.021 42.021 38.013 4.008 RESID 104 (I): H 8.875 8.875 8.168 0.707 RESID 105 (Q): N 124.233 124.233 118.989 5.244 RESID 105 (Q): C 179.244 179.244 176.652 2.592 RESID 105 (Q): CA 57.444 57.444 58.910 -1.466 RESID 105 (Q): CB 28.201 28.201 26.587 1.613 RESID 105 (Q): H 7.928 7.928 9.133 -1.205 RESID 106 (N): N 117.989 117.989 118.096 -0.107 RESID 106 (N): HA 4.277 4.277 4.633 -0.356 RESID 106 (N): C 178.180 178.180 176.332 1.848 RESID 106 (N): CA 58.259 58.259 55.193 3.066 RESID 106 (N): CB 42.393 42.393 38.970 3.423 RESID 106 (N): H 7.672 7.672 8.318 -0.646 RESID 107 (I): N 113.665 113.665 117.542 -3.877 RESID 107 (I): HA 3.739 3.739 4.262 -0.523 RESID 107 (I): C 176.202 176.202 176.703 -0.501 RESID 107 (I): CA 62.684 62.684 61.647 1.037 RESID 107 (I): CB 34.701 34.701 39.326 -4.625 RESID 107 (I): H 8.069 8.069 7.439 0.630 RESID 108 (L): N 122.825 122.825 120.049 2.776 RESID 108 (L): HA 4.370 4.370 4.118 0.252 RESID 108 (L): C 174.388 174.388 177.798 -3.410 RESID 108 (L): CA 55.495 55.495 55.549 -0.054 RESID 108 (L): CB 42.102 42.102 41.457 0.645 RESID 108 (L): H 8.551 8.551 8.195 0.356 RESID 109 (S): N 129.904 129.904 116.035 13.869 RESID 109 (S): HA 4.725 4.725 4.273 0.452 RESID 109 (S): C 177.957 177.957 176.543 1.414 RESID 109 (S): CA 58.139 58.139 61.692 -3.553 RESID 109 (S): CB 64.256 64.256 63.043 1.213 RESID 109 (S): H 8.363 8.363 8.097 0.266 RESID 110 (H): N 121.851 121.851 119.208 2.643 RESID 110 (H): HA 4.280 4.280 4.847 -0.567 RESID 110 (H): C 173.751 173.751 176.666 -2.915 RESID 110 (H): H 8.345 8.345 7.766 0.579 RESID 111 (A): N 123.270 123.270 123.092 0.178 RESID 111 (A): HA 4.056 4.056 4.117 -0.061 RESID 111 (A): C 175.343 175.343 178.262 -2.919 RESID 111 (A): CA 55.249 55.249 54.121 1.128 RESID 111 (A): CB 18.410 18.410 18.198 0.212 RESID 111 (A): H 8.474 8.474 7.609 0.865 RESID 112 (F): N 121.679 121.679 115.880 5.799 RESID 112 (F): C 177.887 177.887 175.495 2.392 RESID 112 (F): CA 61.288 61.288 60.032 1.256 RESID 112 (F): CB 41.992 41.992 39.889 2.103 RESID 112 (F): H 8.197 8.197 7.493 0.704 RESID 113 (C): N 120.597 120.597 118.761 1.836 RESID 113 (C): HA 4.539 4.539 4.661 -0.122 RESID 113 (C): C 177.574 177.574 173.078 4.496 RESID 113 (C): CA 52.218 52.218 57.342 -5.124 RESID 113 (C): CB 32.583 32.583 29.444 3.139 RESID 113 (C): H 8.362 8.362 7.633 0.729 RESID 114 (D): N 119.326 119.326 122.672 -3.346 RESID 114 (D): HA 4.547 4.547 4.267 0.280 RESID 114 (D): C 177.845 177.845 175.602 2.243 RESID 114 (D): CA 53.612 53.612 55.434 -1.822 RESID 114 (D): H 8.056 8.056 8.919 -0.863 RESID 115 (L): N 116.185 116.185 124.073 -7.888 RESID 115 (L): HA 4.769 4.769 4.253 0.516 RESID 115 (L): CA 57.168 57.168 55.581 1.587 RESID 115 (L): CB 37.653 37.653 41.161 -3.508 RESID 115 (L): H 8.159 8.159 8.430 -0.271 RESID 116 (E): HA 4.138 4.138 4.372 -0.234 RESID 116 (E): C 178.351 178.351 177.084 1.267 RESID 116 (E): CA 58.583 58.583 56.444 2.139 RESID 116 (E): CB 24.444 24.444 29.873 -5.429 RESID 117 (T): N 110.523 110.523 110.931 -0.408 RESID 117 (T): HA 3.498 3.498 3.827 -0.329 RESID 117 (T): CA 66.592 66.592 63.583 3.009 RESID 117 (T): CB 68.087 68.087 66.975 1.113 RESID 117 (T): H 8.648 8.648 8.434 0.214 RESID 119 (K): C 175.105 175.105 174.903 0.202 RESID 119 (K): CA 55.405 55.405 56.943 -1.538 RESID 120 (D): N 115.506 115.506 120.611 -5.105 RESID 120 (D): HA 4.710 4.710 4.329 0.381 RESID 120 (D): C 173.734 173.734 175.594 -1.860 RESID 120 (D): CA 51.734 51.734 54.980 -3.246 RESID 120 (D): H 7.839 7.839 7.638 0.201 RESID 121 (K): N 129.440 129.440 120.537 8.903 RESID 121 (K): HA 5.117 5.117 3.772 1.345 RESID 121 (K): CA 61.704 61.704 55.849 5.855 RESID 121 (K): H 8.999 8.999 8.259 0.740 RESID 122 (P): C 173.529 173.529 175.081 -1.552 RESID 122 (P): CA 66.331 66.331 61.767 4.564 RESID 122 (P): CB 26.701 26.701 30.165 -3.464 RESID 123 (W): N 123.828 123.828 120.126 3.702 RESID 123 (W): HA 4.775 4.775 4.015 0.760 RESID 123 (W): CA 54.518 54.518 55.852 -1.334 RESID 123 (W): CB 31.636 31.636 28.553 3.083 RESID 123 (W): H 8.458 8.458 6.512 1.946 RESID 124 (F): C 174.675 174.675 175.300 -0.625 RESID 124 (F): CA 60.860 60.860 57.305 3.555 RESID 124 (F): CB 40.688 40.688 40.474 0.214 RESID 125 (H): N 117.297 117.297 118.607 -1.310 RESID 125 (H): HA 4.851 4.851 5.118 -0.267 RESID 125 (H): C 174.989 174.989 172.984 2.005 RESID 125 (H): CA 54.578 54.578 55.355 -0.777 RESID 125 (H): CB 31.082 31.082 30.640 0.442 RESID 125 (H): H 8.598 8.598 8.122 0.476 RESID 126 (I): N 120.850 120.850 122.324 -1.474 RESID 126 (I): HA 4.838 4.838 4.397 0.441 RESID 126 (I): C 174.838 174.838 174.210 0.628 RESID 126 (I): CA 60.996 60.996 60.068 0.928 RESID 126 (I): CB 40.081 40.081 37.975 2.106 RESID 126 (I): H 9.339 9.339 8.174 1.165 RESID 127 (N): N 124.975 124.975 121.012 3.963 RESID 127 (N): HA 4.818 4.818 4.994 -0.176 RESID 127 (N): C 173.256 173.256 174.218 -0.962 RESID 127 (N): CA 52.804 52.804 52.451 0.353 RESID 127 (N): CB 39.159 39.159 42.267 -3.108 RESID 127 (N): H 8.564 8.564 8.235 0.329 RESID 128 (A): N 125.752 125.752 125.385 0.367 RESID 128 (A): HA 4.855 4.855 4.531 0.324 RESID 128 (A): C 177.248 177.248 176.321 0.927 RESID 128 (A): CA 51.014 51.014 51.720 -0.706 RESID 128 (A): CB 21.108 21.108 20.062 1.046 RESID 128 (A): H 8.348 8.348 8.503 -0.155 RESID 129 (Q): N 121.367 121.367 117.499 3.868 RESID 129 (Q): HA 4.585 4.585 4.633 -0.048 RESID 129 (Q): CA 53.596 53.596 52.922 0.674 RESID 129 (Q): CB 29.324 29.324 30.813 -1.489 RESID 129 (Q): H 8.632 8.632 8.267 0.365 RESID 130 (P): C 176.450 176.450 175.547 0.903 RESID 130 (P): CA 63.676 63.676 63.895 -0.219 RESID 130 (P): CB 31.280 31.280 31.384 -0.104 RESID 131 (D): N 118.874 118.874 123.282 -4.408 RESID 131 (D): HA 4.506 4.506 4.693 -0.187 RESID 131 (D): C 175.795 175.795 175.559 0.236 RESID 131 (D): CA 53.556 53.556 54.431 -0.875 RESID 131 (D): CB 40.984 40.984 42.617 -1.633 RESID 131 (D): H 8.176 8.176 8.139 0.037 RESID 132 (A): N 122.171 122.171 122.254 -0.083 RESID 132 (A): HA 4.104 4.104 4.021 0.083 RESID 132 (A): C 178.243 178.243 176.136 2.107 RESID 132 (A): CA 53.363 53.363 52.983 0.380 RESID 132 (A): CB 18.569 18.569 17.017 1.552 RESID 132 (A): H 8.150 8.150 8.019 0.131 RESID 133 (G): N 106.780 106.780 105.116 1.664 RESID 133 (G): C 174.330 174.330 173.651 0.679 RESID 133 (G): CA 45.644 45.644 45.344 0.300 RESID 133 (G): H 8.243 8.243 8.224 0.019 RESID 134 (H): N 117.527 117.527 119.001 -1.474 RESID 134 (H): HA 4.694 4.694 4.816 -0.122 RESID 134 (H): C 174.270 174.270 173.242 1.028 RESID 134 (H): CA 55.526 55.526 55.439 0.087 RESID 134 (H): CB 28.324 28.324 30.281 -1.957 RESID 134 (H): H 8.054 8.054 8.112 -0.058 RESID 135 (S): N 116.029 116.029 119.019 -2.990 RESID 135 (S): HA 4.695 4.695 4.612 0.083 RESID 135 (S): C 173.834 173.834 172.698 1.136 RESID 135 (S): CA 58.958 58.958 56.771 2.187 RESID 135 (S): CB 63.600 63.600 66.506 -2.906 RESID 135 (S): H 8.523 8.523 8.155 0.368 RESID 136 (V): N 122.838 122.838 119.841 2.997 RESID 136 (V): HA 4.403 4.403 4.271 0.132 RESID 136 (V): C 175.835 175.835 174.399 1.436 RESID 136 (V): CA 62.700 62.700 61.603 1.097 RESID 136 (V): H 8.487 8.487 8.304 0.183 RESID 137 (T): N 119.927 119.927 119.824 0.103 RESID 137 (T): HA 4.250 4.250 5.072 -0.822 RESID 137 (T): C 172.599 172.599 173.887 -1.288 RESID 137 (T): CA 62.759 62.759 60.643 2.116 RESID 137 (T): CB 68.346 68.346 69.697 -1.351 RESID 137 (T): H 8.644 8.644 8.058 0.586 RESID 138 (S): N 114.617 114.617 123.574 -8.957 RESID 138 (S): HA 5.876 5.876 5.293 0.583 RESID 138 (S): C 172.271 172.271 173.011 -0.740 RESID 138 (S): CA 56.547 56.547 56.731 -0.184 RESID 138 (S): CB 67.405 67.405 65.663 1.742 RESID 138 (S): H 9.298 9.298 8.520 0.778 RESID 139 (Y): N 127.677 127.677 126.264 1.413 RESID 139 (Y): HA 5.625 5.625 4.845 0.780 RESID 139 (Y): C 176.627 176.627 173.649 2.978 RESID 139 (Y): CA 56.492 56.492 56.713 -0.221 RESID 139 (Y): CB 40.290 40.290 43.094 -2.804 RESID 139 (Y): H 9.650 9.650 8.300 1.350 RESID 140 (S): N 116.201 116.201 117.776 -1.575 RESID 140 (S): HA 4.508 4.508 4.920 -0.412 RESID 140 (S): C 179.521 179.521 173.349 6.172 RESID 140 (S): CA 57.788 57.788 57.425 0.363 RESID 140 (S): CB 65.851 65.851 63.384 2.467 RESID 140 (S): H 8.291 8.291 7.483 0.808 RESID 141 (Y): N 128.182 128.182 129.717 -1.535 RESID 141 (Y): HA 3.912 3.912 4.594 -0.682 RESID 141 (Y): C 176.426 176.426 175.311 1.115 RESID 141 (Y): CA 55.361 55.361 59.893 -4.532 RESID 141 (Y): CB 42.188 42.188 39.764 2.424 RESID 141 (Y): H 9.767 9.767 9.004 0.763 RESID 142 (S): N 119.214 119.214 113.459 5.755 RESID 142 (S): HA 3.768 3.768 4.097 -0.329 RESID 142 (S): C 177.070 177.070 172.443 4.627 RESID 142 (S): CA 63.344 63.344 59.413 3.931 RESID 142 (S): CB 64.262 64.262 62.950 1.312 RESID 142 (S): H 8.321 8.321 7.880 0.441 RESID 143 (L): N 120.299 120.299 120.448 -0.149 RESID 143 (L): HA 4.669 4.669 4.801 -0.132 RESID 143 (L): C 178.159 178.159 175.159 3.000 RESID 143 (L): CA 55.502 55.502 53.176 2.326 RESID 143 (L): CB 42.191 42.191 44.835 -2.644 RESID 143 (L): H 8.511 8.511 7.603 0.908 RESID 144 (F): N 112.517 112.517 117.406 -4.889 RESID 144 (F): HA 4.125 4.125 4.802 -0.677 RESID 144 (F): C 176.452 176.452 174.560 1.892 RESID 144 (F): CA 57.910 57.910 57.069 0.841 RESID 144 (F): CB 45.427 45.427 42.003 3.424 RESID 144 (F): H 8.313 8.313 8.376 -0.063 RESID 145 (I): N 105.765 105.765 121.568 -15.803 RESID 145 (I): HA 3.546 3.546 4.859 -1.313 RESID 145 (I): C 183.316 183.316 173.246 10.070 RESID 145 (I): CA 63.144 63.144 58.693 4.451 RESID 145 (I): CB 37.249 37.249 41.931 -4.681 RESID 145 (I): H 7.602 7.602 9.062 -1.460 RESID 146 (V): N 119.305 119.305 123.164 -3.859 RESID 146 (V): HA 5.904 5.904 5.406 0.498 RESID 146 (V): C 176.556 176.556 175.225 1.331 RESID 146 (V): CA 57.787 57.787 59.917 -2.130 RESID 146 (V): CB 34.782 34.782 35.691 -0.909 RESID 146 (V): H 9.580 9.580 8.397 1.183 RESID 147 (S): N 120.007 120.007 115.462 4.545 RESID 147 (S): HA 5.158 5.158 4.978 0.180 RESID 147 (S): C 177.083 177.083 172.386 4.697 RESID 147 (S): CA 58.183 58.183 56.712 1.471 RESID 147 (S): CB 66.286 66.286 66.454 -0.168 RESID 147 (S): H 7.968 7.968 8.142 -0.174 RESID 148 (Q): N 116.765 116.765 120.788 -4.023 RESID 148 (Q): HA 5.398 5.398 4.622 0.776 RESID 148 (Q): C 174.159 174.159 174.355 -0.196 RESID 148 (Q): CA 55.549 55.549 54.181 1.368 RESID 148 (Q): CB 30.976 30.976 32.455 -1.479 RESID 148 (Q): H 8.535 8.535 8.226 0.309 RESID 149 (G): N 115.599 115.599 114.199 1.400 RESID 149 (G): C 174.134 174.134 173.979 0.155 RESID 149 (G): CA 45.768 45.768 44.074 1.694 RESID 149 (G): H 8.608 8.608 8.995 -0.387 RESID 150 (E): N 124.732 124.732 125.981 -1.249 RESID 150 (E): HA 4.721 4.721 4.173 0.547 RESID 150 (E): C 179.384 179.384 177.055 2.329 RESID 150 (E): CA 59.995 59.995 57.515 2.480 RESID 150 (E): CB 29.760 29.760 30.004 -0.244 RESID 150 (E): H 9.024 9.024 8.079 0.945 RESID 151 (E): N 115.633 115.633 120.767 -5.134 RESID 151 (E): HA 4.043 4.043 4.053 -0.010 RESID 151 (E): C 177.697 177.697 177.510 0.187 RESID 151 (E): CA 58.404 58.404 59.037 -0.633 RESID 151 (E): CB 29.827 29.827 29.543 0.284 RESID 151 (E): H 8.902 8.902 7.803 1.099 RESID 152 (T): N 106.824 106.824 111.071 -4.247 RESID 152 (T): HA 4.184 4.184 4.414 -0.230 RESID 152 (T): C 176.317 176.317 174.011 2.306 RESID 152 (T): CA 62.133 62.133 62.026 0.107 RESID 152 (T): CB 68.241 68.241 68.932 -0.691 RESID 152 (T): H 7.669 7.669 7.924 -0.255 RESID 153 (G): N 110.862 110.862 108.665 2.197 RESID 153 (G): C 174.396 174.396 173.616 0.780 RESID 153 (G): CA 47.597 47.597 44.952 2.645 RESID 153 (G): H 7.539 7.539 7.815 -0.276 RESID 154 (A): N 130.486 130.486 122.990 7.496 RESID 154 (A): HA 4.467 4.467 4.563 -0.096 RESID 154 (A): C 176.228 176.228 175.854 0.374 RESID 154 (A): CA 52.091 52.091 50.936 1.155 RESID 154 (A): CB 18.354 18.354 21.026 -2.672 RESID 154 (A): H 8.915 8.915 7.948 0.967 RESID 155 (M): N 116.154 116.154 111.833 4.321 RESID 155 (M): HA 5.019 5.019 5.161 -0.142 RESID 155 (M): C 174.578 174.578 174.269 0.309 RESID 155 (M): CA 53.488 53.488 55.199 -1.711 RESID 155 (M): CB 35.188 35.188 36.868 -1.680 RESID 155 (M): H 7.793 7.793 8.506 -0.713 RESID 156 (M): N 119.574 119.574 118.724 0.850 RESID 156 (M): HA 4.528 4.528 4.821 -0.293 RESID 156 (M): C 173.509 173.509 173.322 0.187 RESID 156 (M): CA 54.727 54.727 55.808 -1.081 RESID 156 (M): CB 36.039 36.039 37.156 -1.117 RESID 156 (M): H 8.991 8.991 8.086 0.905 RESID 157 (A): N 127.350 127.350 128.554 -1.204 RESID 157 (A): HA 5.711 5.711 4.622 1.089 RESID 157 (A): C 175.971 175.971 175.143 0.828 RESID 157 (A): CA 49.602 49.602 51.112 -1.510 RESID 157 (A): CB 22.267 22.267 19.513 2.754 RESID 157 (A): H 8.609 8.609 8.601 0.008 RESID 158 (A): N 121.831 121.831 126.484 -4.653 RESID 158 (A): HA 5.568 5.568 4.715 0.853 RESID 158 (A): C 174.008 174.008 176.148 -2.140 RESID 158 (A): CA 50.330 50.330 50.134 0.196 RESID 158 (A): CB 25.748 25.748 22.202 3.546 RESID 158 (A): H 9.146 9.146 9.019 0.127 RESID 159 (G): N 116.463 116.463 107.653 8.810 RESID 159 (G): CA 43.460 43.460 43.555 -0.095 RESID 159 (G): H 7.337 7.337 8.452 -1.115 RESID 160 (P): HA 4.418 4.418 4.370 0.048 RESID 160 (P): C 173.574 173.574 175.539 -1.965 RESID 160 (P): CA 63.134 63.134 62.426 0.708 RESID 160 (P): CB 35.776 35.776 32.563 3.213 RESID 161 (L): N 113.660 113.660 122.693 -9.033 RESID 161 (L): HA 4.724 4.724 4.598 0.126 RESID 161 (L): CA 52.278 52.278 53.974 -1.696 RESID 161 (L): CB 40.273 40.273 45.649 -5.376 RESID 161 (L): H 6.743 6.743 8.150 -1.407 RESID 162 (I): N 119.348 119.348 122.917 -3.569 RESID 162 (I): HA 4.512 4.512 4.530 -0.018 RESID 162 (I): C 176.631 176.631 174.426 2.205 RESID 162 (I): CA 61.178 61.178 60.745 0.433 RESID 162 (I): CB 42.176 42.176 40.761 1.415 RESID 162 (I): H 7.631 7.631 8.366 -0.735 RESID 163 (I): N 131.372 131.372 126.221 5.151 RESID 163 (I): HA 4.968 4.968 4.819 0.149 RESID 163 (I): C 175.136 175.136 174.621 0.515 RESID 163 (I): CA 60.075 60.075 59.552 0.523 RESID 163 (I): CB 39.666 39.666 40.379 -0.713 RESID 163 (I): H 9.319 9.319 8.099 1.220 RESID 164 (T): N 124.446 124.446 120.006 4.440 RESID 164 (T): HA 5.149 5.149 4.352 0.797 RESID 164 (T): CA 61.885 61.885 60.175 1.710 RESID 164 (T): CB 70.159 70.159 69.595 0.564 RESID 164 (T): H 9.732 9.732 8.131 1.601 RESID 165 (V): N 121.295 121.295 130.930 -9.635 RESID 165 (V): HA 4.830 4.830 4.095 0.735 RESID 165 (V): C 174.200 174.200 173.982 0.218 RESID 165 (V): CA 61.008 61.008 61.675 -0.667 RESID 165 (V): CB 33.635 33.635 31.354 2.281 RESID 165 (V): H 8.629 8.629 8.249 0.380 RESID 166 (T): N 121.980 121.980 123.271 -1.291 RESID 166 (T): HA 5.381 5.381 4.702 0.679 RESID 166 (T): CA 57.194 57.194 59.568 -2.374 RESID 166 (T): CB 66.403 66.403 69.335 -2.932 RESID 166 (T): H 9.533 9.533 8.690 0.843 RESID 167 (P): HA 4.276 4.276 4.432 -0.156 RESID 167 (P): C 176.397 176.397 176.408 -0.011 RESID 167 (P): CA 57.079 57.079 62.782 -5.703 RESID 167 (P): CB 33.883 33.883 32.975 0.908 RESID 168 (N): N 118.434 118.434 114.969 3.465 RESID 168 (N): HA 4.524 4.524 4.676 -0.152 RESID 168 (N): C 175.354 175.354 175.402 -0.048 RESID 168 (N): CA 55.236 55.236 52.969 2.267 RESID 168 (N): CB 38.576 38.576 39.457 -0.881 RESID 168 (N): H 7.939 7.939 8.364 -0.425 RESID 169 (T): N 111.639 111.639 114.187 -2.548 RESID 169 (T): HA 4.347 4.347 4.252 0.095 RESID 169 (T): C 173.008 173.008 174.772 -1.764 RESID 169 (T): CA 60.692 60.692 62.382 -1.690 RESID 169 (T): CB 70.435 70.435 70.345 0.090 RESID 169 (T): H 7.781 7.781 7.490 0.291 RESID 170 (A): N 124.543 124.543 127.247 -2.704 RESID 170 (A): HA 4.294 4.294 4.165 0.129 RESID 170 (A): C 178.037 178.037 177.305 0.732 RESID 170 (A): CA 52.970 52.970 53.789 -0.819 RESID 170 (A): CB 19.011 19.011 19.419 -0.408 RESID 170 (A): H 8.194 8.194 8.305 -0.111 RESID 171 (I): N 120.451 120.451 115.651 4.800 RESID 171 (I): HA 4.712 4.712 4.194 0.518 RESID 171 (I): C 174.085 174.085 174.463 -0.378 RESID 171 (I): CA 63.949 63.949 59.836 4.113 RESID 171 (I): CB 45.525 45.525 41.478 4.047 RESID 171 (I): H 8.266 8.266 7.214 1.052 RESID 172 (S): N 117.420 117.420 116.250 1.170 RESID 172 (S): HA 5.480 5.480 4.423 1.057 RESID 172 (S): C 176.221 176.221 173.125 3.096 RESID 172 (S): CA 58.100 58.100 57.301 0.798 RESID 172 (S): CB 65.095 65.095 63.168 1.927 RESID 172 (S): H 8.027 8.027 8.417 -0.390 RESID 173 (D): N 121.622 121.622 122.470 -0.848 RESID 173 (D): HA 4.787 4.787 4.727 0.060 RESID 173 (D): C 178.117 178.117 177.016 1.101 RESID 173 (D): CA 52.061 52.061 53.402 -1.341 RESID 173 (D): CB 41.583 41.583 42.042 -0.459 RESID 173 (D): H 8.842 8.842 7.540 1.302 RESID 174 (I): N 116.648 116.648 116.579 0.069 RESID 174 (I): HA 4.340 4.340 4.109 0.231 RESID 174 (I): C 177.125 177.125 175.662 1.463 RESID 174 (I): CA 63.363 63.363 63.406 -0.043 RESID 174 (I): CB 39.312 39.312 37.997 1.315 RESID 174 (I): H 8.319 8.319 7.778 0.541 RESID 175 (F): N 119.189 119.189 116.396 2.793 RESID 175 (F): C 179.928 179.928 173.059 6.869 RESID 175 (F): CA 55.478 55.478 55.503 -0.025 RESID 175 (F): CB 42.168 42.168 39.996 2.172 RESID 175 (F): H 8.502 8.502 7.522 0.980 RESID 176 (N): N 121.281 121.281 121.030 0.251 RESID 176 (N): C 178.224 178.224 175.025 3.199 RESID 176 (N): CA 55.110 55.110 51.502 3.608 RESID 176 (N): H 7.144 7.144 8.269 -1.125 RESID 177 (T): N 121.163 121.163 117.622 3.541 RESID 177 (T): HA 5.213 5.213 4.182 1.031 RESID 177 (T): CA 66.827 66.827 64.059 2.768 RESID 177 (T): CB 73.361 73.361 68.917 4.444 RESID 177 (T): H 8.365 8.365 8.337 0.028 RESID 178 (K): N 123.684 123.684 116.170 7.514 RESID 178 (K): HA 5.585 5.585 3.947 1.638 RESID 178 (K): C 177.062 177.062 175.518 1.544 RESID 178 (K): CA 62.518 62.518 56.828 5.690 RESID 178 (K): CB 32.334 32.334 30.616 1.718 RESID 178 (K): H 8.835 8.835 7.583 1.252 RESID 179 (D): N 123.297 123.297 119.659 3.638 RESID 179 (D): HA 4.717 4.717 4.604 0.113 RESID 179 (D): C 177.961 177.961 176.336 1.625 RESID 179 (D): CA 55.496 55.496 54.495 1.001 RESID 179 (D): CB 42.182 42.182 41.053 1.129 RESID 179 (D): H 8.516 8.516 8.425 0.091 RESID 180 (W): N 106.653 106.653 118.212 -11.559 RESID 180 (W): HA 4.410 4.410 4.830 -0.420 RESID 180 (W): CA 58.139 58.139 54.613 3.526 RESID 180 (W): CB 42.171 42.171 28.048 14.123 RESID 180 (W): H 8.328 8.328 7.502 0.826 RESID 181 (R): N 110.386 110.386 121.073 -10.687 RESID 181 (R): HA 4.540 4.540 4.510 0.030 RESID 181 (R): CA 62.958 62.958 55.605 7.353 RESID 181 (R): H 8.524 8.524 7.564 0.960 RESID 182 (L): N 118.093 118.093 120.856 -2.763 RESID 182 (L): C 173.981 173.981 176.000 -2.019 RESID 182 (L): CA 59.285 59.285 52.614 6.670 RESID 182 (L): CB 45.424 45.424 45.459 -0.035 RESID 182 (L): H 7.671 7.671 8.377 -0.706 RESID 183 (T): N 106.754 106.754 115.265 -8.511 RESID 183 (T): HA 4.241 4.241 4.499 -0.258 RESID 183 (T): C 172.066 172.066 172.054 0.012 RESID 183 (T): CA 58.065 58.065 62.666 -4.601 RESID 183 (T): CB 70.063 70.063 71.499 -1.436 RESID 183 (T): H 8.113 8.113 8.131 -0.018 RESID 184 (L): N 123.057 123.057 126.296 -3.239 RESID 184 (L): HA 5.413 5.413 4.696 0.717 RESID 184 (L): C 174.350 174.350 173.688 0.662 RESID 184 (L): CA 53.992 53.992 53.911 0.081 RESID 184 (L): CB 39.265 39.265 45.271 -6.006 RESID 184 (L): H 9.398 9.398 9.047 0.351 RESID 185 (Q): N 117.632 117.632 121.572 -3.940 RESID 185 (Q): HA 4.717 4.717 4.706 0.011 RESID 185 (Q): CA 55.483 55.483 53.962 1.521 RESID 185 (Q): CB 30.669 30.669 32.945 -2.276 RESID 185 (Q): H 8.167 8.167 8.037 0.130 RESID 186 (K): HA 5.090 5.090 4.463 0.627 RESID 186 (K): C 175.550 175.550 173.818 1.732 RESID 186 (K): CA 63.594 63.594 55.998 7.596 RESID 186 (K): CB 34.457 34.457 34.824 -0.367 RESID 186 (K): H 8.417 8.417 8.234 0.183 RESID 187 (E): N 118.780 118.780 118.914 -0.134 RESID 187 (E): HA 4.460 4.460 4.561 -0.101 RESID 187 (E): CA 58.148 58.148 55.649 2.499 RESID 187 (E): CB 34.281 34.281 32.830 1.451 RESID 187 (E): H 7.519 7.519 8.310 -0.791 RESID 188 (E): N 111.844 111.844 125.982 -14.138 RESID 188 (E): H 7.408 7.408 8.853 -1.445 RESID 189 (I): N 118.535 118.535 122.828 -4.293 RESID 189 (I): HA 4.534 4.534 4.899 -0.365 RESID 189 (I): C 176.173 176.173 175.345 0.828 RESID 189 (I): CA 57.599 57.599 59.904 -2.304 RESID 189 (I): CB 45.492 45.492 38.120 7.372 RESID 189 (I): H 7.324 7.324 7.937 -0.613 RESID 190 (T): N 104.686 104.686 123.459 -18.773 RESID 190 (T): HA 4.034 4.034 4.855 -0.821 RESID 190 (T): C 173.997 173.997 173.155 0.842 RESID 190 (T): CA 62.277 62.277 61.911 0.366 RESID 190 (T): CB 72.017 72.017 71.375 0.642 RESID 190 (T): H 6.776 6.776 9.327 -2.551 RESID 191 (I): N 128.396 128.396 128.181 0.215 RESID 191 (I): HA 5.032 5.032 4.256 0.776 RESID 191 (I): C 174.411 174.411 174.955 -0.544 RESID 191 (I): CA 59.216 59.216 59.413 -0.197 RESID 191 (I): CB 40.566 40.566 37.918 2.648 RESID 191 (I): H 9.473 9.473 9.073 0.400 RESID 192 (G): N 115.274 115.274 115.448 -0.174 RESID 192 (G): C 172.887 172.887 172.763 0.124 RESID 192 (G): CA 44.080 44.080 44.861 -0.781 RESID 192 (G): H 9.523 9.523 8.372 1.151 RESID 193 (V): N 122.189 122.189 117.969 4.220 RESID 193 (V): HA 5.010 5.010 4.634 0.376 RESID 193 (V): C 174.625 174.625 173.920 0.705 RESID 193 (V): CA 61.249 61.249 60.066 1.183 RESID 193 (V): CB 34.874 34.874 31.108 3.766 RESID 193 (V): H 8.716 8.716 7.678 1.038 RESID 194 (K): N 124.417 124.417 123.021 1.396 RESID 194 (K): HA 5.139 5.139 4.734 0.405 RESID 194 (K): C 174.921 174.921 174.570 0.351 RESID 194 (K): CA 53.674 53.674 55.472 -1.798 RESID 194 (K): CB 37.630 37.630 33.871 3.759 RESID 194 (K): H 8.227 8.227 7.748 0.479 RESID 195 (G): N 106.816 106.816 107.877 -1.061 RESID 195 (G): C 172.517 172.517 173.456 -0.939 RESID 195 (G): CA 46.547 46.547 44.296 2.251 RESID 195 (G): H 8.113 8.113 8.215 -0.102 RESID 196 (F): N 113.526 113.526 121.276 -7.750 RESID 196 (F): HA 4.777 4.777 4.272 0.505 RESID 196 (F): C 175.137 175.137 174.941 0.196 RESID 196 (F): CA 57.137 57.137 58.800 -1.663 RESID 196 (F): CB 41.190 41.190 39.394 1.796 RESID 196 (F): H 7.657 7.657 8.146 -0.489 RESID 197 (Q): N 122.439 122.439 126.062 -3.623 RESID 197 (Q): HA 4.164 4.164 4.087 0.077 RESID 197 (Q): C 178.144 178.144 174.252 3.892 RESID 197 (Q): CA 58.311 58.311 56.041 2.270 RESID 197 (Q): CB 29.233 29.233 29.023 0.210 RESID 197 (Q): H 8.346 8.346 8.522 -0.176 RESID 198 (V): N 118.821 118.821 118.016 0.805 RESID 198 (V): HA 3.867 3.867 3.915 -0.048 RESID 198 (V): C 175.200 175.200 174.446 0.754 RESID 198 (V): CA 57.801 57.801 58.884 -1.083 RESID 198 (V): H 8.009 8.009 6.992 1.017 RESID 199 (V): N 109.916 109.916 123.671 -13.755 RESID 199 (V): HA 5.777 5.777 4.239 1.538 RESID 199 (V): C 175.785 175.785 175.308 0.477 RESID 199 (V): CA 58.674 58.674 63.810 -5.136 RESID 199 (V): CB 36.651 36.651 30.474 6.177 RESID 199 (V): H 8.739 8.739 8.758 -0.019 RESID 200 (T): N 116.695 116.695 120.875 -4.180 RESID 200 (T): HA 5.221 5.221 4.648 0.573 RESID 200 (T): CA 58.077 58.077 60.534 -2.457 RESID 200 (T): CB 72.487 72.487 70.777 1.710 RESID 200 (T): H 8.426 8.426 7.813 0.613 RESID 201 (P): HA 4.159 4.159 4.881 -0.722 RESID 201 (P): C 177.755 177.755 177.256 0.499 RESID 201 (P): CA 63.880 63.880 63.053 0.827 RESID 201 (P): CB 32.499 32.499 30.873 1.625 RESID 202 (L): N 123.134 123.134 122.024 1.110 RESID 202 (L): HA 4.720 4.720 4.433 0.287 RESID 202 (L): C 177.622 177.622 176.954 0.668 RESID 202 (L): CA 55.446 55.446 54.388 1.058 RESID 202 (L): CB 41.032 41.032 39.424 1.608 RESID 202 (L): H 8.149 8.149 8.304 -0.155 N HA C CA CB H RESID 3 (I): -1.141 0.306 -0.499 -2.575 0.085 0.139 RESID 4 (E): 7.676 0.220 -0.817 -1.456 3.278 0.228 RESID 5 (I): 3.050 -0.094 3.236 0.073 -0.162 0.976 RESID 6 (Y): -10.398 -0.815 ----- 3.688 ----- -0.981 RESID 7 (P): ----- -0.184 -1.456 -7.544 4.269 ----- RESID 8 (D): -4.123 0.171 1.501 -2.005 -1.216 -0.537 RESID 9 (D): 2.795 -0.299 1.168 1.891 -1.011 -0.135 RESID 10 (G): 0.055 ----- 1.642 0.331 ----- 0.235 RESID 11 (N): 1.165 -0.324 1.543 0.455 -2.629 0.476 RESID 12 (T): 6.415 1.014 -3.357 -5.623 2.898 0.461 RESID 13 (L): -11.123 0.053 ----- 5.560 ----- -0.531 RESID 14 (P): ----- -0.263 -1.915 -4.677 4.298 ----- RESID 15 (Y): -2.634 0.312 -1.655 -0.939 0.005 0.423 RESID 16 (Q): 9.896 1.465 -0.188 3.873 -0.263 -0.447 RESID 17 (V): 1.874 -0.635 -1.012 1.695 -0.831 0.187 RESID 18 (F): -0.687 0.129 2.620 -1.896 1.709 0.292 RESID 19 (L): 2.363 -0.355 1.614 3.089 0.426 0.256 RESID 20 (N): 8.848 -0.164 -1.146 1.231 -0.834 0.179 RESID 21 (L): 5.888 0.263 1.406 0.129 -1.901 1.134 RESID 22 (E): 6.951 0.048 1.256 1.914 0.962 -0.423 RESID 23 (N): -5.127 -0.003 0.679 -0.775 -2.275 0.280 RESID 24 (E): 0.307 -0.572 1.697 1.415 -1.895 -0.258 RESID 25 (H): 4.180 -0.452 1.483 2.772 -2.523 0.674 RESID 26 (Y): -3.910 0.334 -1.074 1.224 1.100 -0.787 RESID 27 (Y): 2.463 -0.101 1.225 3.283 0.605 0.182 RESID 28 (A): 3.360 -0.397 2.899 3.414 -2.667 0.958 RESID 29 (Q): 0.751 -0.285 0.226 1.429 -0.708 0.031 RESID 30 (A): 2.347 -0.108 1.300 1.751 1.739 -0.302 RESID 31 (I): -2.020 -0.393 0.875 -1.609 -2.419 0.708 RESID 32 (Q): 2.818 -0.151 1.735 0.954 -0.667 0.094 RESID 33 (L): 9.618 -0.691 0.238 5.059 1.756 0.261 RESID 34 (A): -7.361 -0.994 1.156 -1.546 -0.935 -0.226 RESID 35 (Q): 0.185 -0.358 0.564 0.016 0.215 -0.220 RESID 36 (L): 3.118 -0.440 -0.918 1.074 -0.167 -0.087 RESID 37 (F): -9.417 0.445 -0.743 -2.196 -1.130 -2.457 RESID 38 (A): 0.103 -0.361 0.075 2.132 1.794 -1.385 RESID 39 (H): -6.975 0.114 -0.332 -3.864 -4.357 1.149 RESID 40 (E): 5.301 0.213 -0.977 -1.935 -4.064 0.030 RESID 41 (V): -3.702 0.758 -0.381 -1.341 2.990 0.232 RESID 42 (D): -1.112 -0.383 -0.203 2.276 -1.861 0.859 RESID 43 (D): 0.782 0.154 0.650 -3.804 0.583 -0.256 RESID 44 (N): -0.089 0.428 -0.127 -2.253 0.220 -0.093 RESID 45 (G): 2.784 ----- 1.236 1.050 ----- 0.076 RESID 46 (Q): 2.360 0.270 1.147 0.899 0.042 0.602 RESID 47 (L): -7.503 0.610 -1.428 0.514 0.150 0.313 RESID 48 (D): 0.716 0.055 -0.179 -0.455 0.120 0.777 RESID 49 (L): -1.293 -0.291 0.997 1.584 1.419 0.102 RESID 50 (A): -1.447 -0.085 2.957 0.860 -1.452 -0.191 RESID 51 (K): 2.216 -0.541 1.564 2.339 -0.048 0.180 RESID 52 (A): -0.258 -0.018 -0.541 1.913 -0.956 0.364 RESID 53 (L): 1.669 0.195 1.458 0.755 -0.310 0.929 RESID 54 (K): 0.723 -0.152 0.555 0.980 -0.241 -0.466 RESID 55 (K): -0.588 0.027 0.348 -1.080 -0.610 0.160 RESID 56 (A): -0.154 -0.359 0.158 0.686 -0.159 0.153 RESID 57 (Q): -2.303 -0.270 -0.024 0.656 0.294 0.456 RESID 58 (A): -1.452 -0.157 0.357 0.771 -0.352 -0.116 RESID 59 (Q): 0.036 0.354 ----- -2.705 -0.229 0.168 RESID 60 (P): ----- 0.227 0.583 -0.804 -0.118 ----- RESID 61 (D): -0.586 -0.005 -0.238 -1.453 -2.082 0.349 RESID 62 (L): -0.704 0.689 0.784 -0.555 0.417 -0.235 RESID 63 (A): 5.469 -0.204 0.887 0.831 -0.052 0.758 RESID 64 (I): 6.917 0.481 1.398 -1.181 1.106 0.559 RESID 65 (I): -2.799 0.245 -0.902 -1.207 1.552 0.624 RESID 66 (A): -1.887 -0.116 -0.136 0.889 1.072 -0.327 RESID 67 (T): 8.675 -0.627 3.403 -0.093 -5.661 -0.276 RESID 68 (N): 5.382 -0.898 2.619 3.475 2.590 -0.484 RESID 69 (N): -0.067 0.180 -1.425 1.270 -3.479 -0.614 RESID 70 (M): 6.294 -0.018 1.244 0.167 -0.507 0.031 RESID 71 (T): 4.947 0.528 0.285 0.711 1.531 -0.118 RESID 72 (L): 1.183 -0.051 -0.063 0.204 0.514 0.708 RESID 73 (K): 1.715 0.805 -1.374 0.730 6.532 0.062 RESID 74 (K): 2.226 -0.407 -0.889 0.983 0.401 -0.389 RESID 75 (S): 1.996 0.208 1.422 -1.083 -1.145 -0.307 RESID 76 (F): -7.580 0.243 3.859 -1.139 1.887 -1.262 RESID 77 (S): -1.323 0.233 0.917 2.298 -0.438 0.580 RESID 78 (T): -8.485 0.080 -0.620 -2.721 3.111 -0.692 RESID 79 (L): -1.239 0.625 0.275 1.199 0.144 0.018 RESID 80 (S): -2.562 0.018 -1.536 -3.705 -0.700 -0.287 RESID 81 (A): -1.468 0.265 -3.489 -0.113 2.841 1.321 RESID 82 (L): 5.038 0.849 -6.538 -6.296 1.870 1.409 RESID 83 (T): 10.902 -0.052 1.145 -9.170 ----- 0.734 RESID 84 (T): -2.902 -0.161 -0.331 -0.700 0.098 0.045 RESID 85 (T): 2.030 -0.228 -0.106 1.783 -0.201 -0.021 RESID 86 (L): -3.704 0.047 0.406 0.924 ----- 0.061 RESID 87 (S): -0.181 0.332 0.648 -2.783 1.151 0.303 RESID 88 (E): -8.395 0.293 -1.717 -1.156 -1.445 0.601 RESID 89 (Q): 5.712 0.463 -1.840 -2.452 1.283 -0.338 RESID 90 (L): -2.282 0.182 -0.650 -0.326 0.211 0.089 RESID 91 (K): 0.807 0.478 -3.247 -2.112 1.985 0.787 RESID 92 (I): 2.354 0.127 0.141 2.554 12.093 -0.049 RESID 93 (E): -11.632 0.466 0.893 0.221 -3.993 -1.511 RESID 94 (G): 3.067 ----- -1.544 0.392 ----- 0.628 RESID 95 (V): -4.666 0.322 2.502 1.349 3.415 -0.082 RESID 96 (L): 1.757 0.133 -0.003 -0.233 -0.263 0.652 RESID 97 (G): 4.903 ----- -0.412 1.082 ----- 0.125 RESID 98 (I): -4.802 -0.169 -1.747 -3.797 -2.107 0.488 RESID 99 (S): -1.543 -0.057 -0.634 0.474 0.419 0.090 RESID 100 (Q): -2.226 0.519 0.677 -1.557 2.707 -0.254 RESID 101 (D): -7.162 -0.686 3.116 2.447 -1.670 0.222 RESID 102 (T): 7.836 0.315 2.161 -3.071 -4.030 -0.433 RESID 103 (Y): 3.386 -0.137 -1.179 -2.467 0.749 0.617 RESID 104 (I): 5.230 0.065 -3.233 -2.345 4.008 0.707 RESID 105 (Q): 5.244 ----- 2.592 -1.466 1.613 -1.205 RESID 106 (N): -0.107 -0.356 1.848 3.066 3.423 -0.646 RESID 107 (I): -3.877 -0.523 -0.501 1.037 -4.625 0.630 RESID 108 (L): 2.776 0.252 -3.410 -0.054 0.645 0.356 RESID 109 (S): 13.869 0.452 1.414 -3.553 1.213 0.266 RESID 110 (H): 2.643 -0.567 -2.915 ----- ----- 0.579 RESID 111 (A): 0.178 -0.061 -2.919 1.128 0.212 0.865 RESID 112 (F): 5.799 ----- 2.392 1.256 2.103 0.704 RESID 113 (C): 1.836 -0.122 4.496 -5.124 3.139 0.729 RESID 114 (D): -3.346 0.280 2.243 -1.822 ----- -0.863 RESID 115 (L): -7.888 0.516 ----- 1.587 -3.508 -0.271 RESID 116 (E): ----- -0.234 1.267 2.139 -5.429 ----- RESID 117 (T): -0.408 -0.329 ----- 3.009 1.113 0.214 RESID 119 (K): ----- ----- 0.202 -1.538 ----- ----- RESID 120 (D): -5.105 0.381 -1.860 -3.246 ----- 0.201 RESID 121 (K): 8.903 1.345 ----- 5.855 ----- 0.740 RESID 122 (P): ----- ----- -1.552 4.564 -3.464 ----- RESID 123 (W): 3.702 0.760 ----- -1.334 3.083 1.946 RESID 124 (F): ----- ----- -0.625 3.555 0.214 ----- RESID 125 (H): -1.310 -0.267 2.005 -0.777 0.442 0.476 RESID 126 (I): -1.474 0.441 0.628 0.928 2.106 1.165 RESID 127 (N): 3.963 -0.176 -0.962 0.353 -3.108 0.329 RESID 128 (A): 0.367 0.324 0.927 -0.706 1.046 -0.155 RESID 129 (Q): 3.868 -0.048 ----- 0.674 -1.489 0.365 RESID 130 (P): ----- ----- 0.903 -0.219 -0.104 ----- RESID 131 (D): -4.408 -0.187 0.236 -0.875 -1.633 0.037 RESID 132 (A): -0.083 0.083 2.107 0.380 1.552 0.131 RESID 133 (G): 1.664 ----- 0.679 0.300 ----- 0.019 RESID 134 (H): -1.474 -0.122 1.028 0.087 -1.957 -0.058 RESID 135 (S): -2.990 0.083 1.136 2.187 -2.906 0.368 RESID 136 (V): 2.997 0.132 1.436 1.097 ----- 0.183 RESID 137 (T): 0.103 -0.822 -1.288 2.116 -1.351 0.586 RESID 138 (S): -8.957 0.583 -0.740 -0.184 1.742 0.778 RESID 139 (Y): 1.413 0.780 2.978 -0.221 -2.804 1.350 RESID 140 (S): -1.575 -0.412 6.172 0.363 2.467 0.808 RESID 141 (Y): -1.535 -0.682 1.115 -4.532 2.424 0.763 RESID 142 (S): 5.755 -0.329 4.627 3.931 1.312 0.441 RESID 143 (L): -0.149 -0.132 3.000 2.326 -2.644 0.908 RESID 144 (F): -4.889 -0.677 1.892 0.841 3.424 -0.063 RESID 145 (I): -15.803 -1.313 10.070 4.451 -4.681 -1.460 RESID 146 (V): -3.859 0.498 1.331 -2.130 -0.909 1.183 RESID 147 (S): 4.545 0.180 4.697 1.471 -0.168 -0.174 RESID 148 (Q): -4.023 0.776 -0.196 1.368 -1.479 0.309 RESID 149 (G): 1.400 ----- 0.155 1.694 ----- -0.387 RESID 150 (E): -1.249 0.547 2.329 2.480 -0.244 0.945 RESID 151 (E): -5.134 -0.010 0.187 -0.633 0.284 1.099 RESID 152 (T): -4.247 -0.230 2.306 0.107 -0.691 -0.255 RESID 153 (G): 2.197 ----- 0.780 2.645 ----- -0.276 RESID 154 (A): 7.496 -0.096 0.374 1.155 -2.672 0.967 RESID 155 (M): 4.321 -0.142 0.309 -1.711 -1.680 -0.713 RESID 156 (M): 0.850 -0.293 0.187 -1.081 -1.117 0.905 RESID 157 (A): -1.204 1.089 0.828 -1.510 2.754 0.008 RESID 158 (A): -4.653 0.853 -2.140 0.196 3.546 0.127 RESID 159 (G): 8.810 ----- ----- -0.095 ----- -1.115 RESID 160 (P): ----- 0.048 -1.965 0.708 3.213 ----- RESID 161 (L): -9.033 0.126 ----- -1.696 -5.376 -1.407 RESID 162 (I): -3.569 -0.018 2.205 0.433 1.415 -0.735 RESID 163 (I): 5.151 0.149 0.515 0.523 -0.713 1.220 RESID 164 (T): 4.440 0.797 ----- 1.710 0.564 1.601 RESID 165 (V): -9.635 0.735 0.218 -0.667 2.281 0.380 RESID 166 (T): -1.291 0.679 ----- -2.374 -2.932 0.843 RESID 167 (P): ----- -0.156 -0.011 -5.703 0.908 ----- RESID 168 (N): 3.465 -0.152 -0.048 2.267 -0.881 -0.425 RESID 169 (T): -2.548 0.095 -1.764 -1.690 0.090 0.291 RESID 170 (A): -2.704 0.129 0.732 -0.819 -0.408 -0.111 RESID 171 (I): 4.800 0.518 -0.378 4.113 4.047 1.052 RESID 172 (S): 1.170 1.057 3.096 0.798 1.927 -0.390 RESID 173 (D): -0.848 0.060 1.101 -1.341 -0.459 1.302 RESID 174 (I): 0.069 0.231 1.463 -0.043 1.315 0.541 RESID 175 (F): 2.793 ----- 6.869 -0.025 2.172 0.980 RESID 176 (N): 0.251 ----- 3.199 3.608 ----- -1.125 RESID 177 (T): 3.541 1.031 ----- 2.768 4.444 0.028 RESID 178 (K): 7.514 1.638 1.544 5.690 1.718 1.252 RESID 179 (D): 3.638 0.113 1.625 1.001 1.129 0.091 RESID 180 (W): -11.559 -0.420 ----- 3.526 14.123 0.826 RESID 181 (R): -10.687 0.030 ----- 7.353 ----- 0.960 RESID 182 (L): -2.763 ----- -2.019 6.670 -0.035 -0.706 RESID 183 (T): -8.511 -0.258 0.012 -4.601 -1.436 -0.018 RESID 184 (L): -3.239 0.717 0.662 0.081 -6.006 0.351 RESID 185 (Q): -3.940 0.011 ----- 1.521 -2.276 0.130 RESID 186 (K): ----- 0.627 1.732 7.596 -0.367 0.183 RESID 187 (E): -0.134 -0.101 ----- 2.499 1.451 -0.791 RESID 188 (E): -14.138 ----- ----- ----- ----- -1.445 RESID 189 (I): -4.293 -0.365 0.828 -2.304 7.372 -0.613 RESID 190 (T): -18.773 -0.821 0.842 0.366 0.642 -2.551 RESID 191 (I): 0.215 0.776 -0.544 -0.197 2.648 0.400 RESID 192 (G): -0.174 ----- 0.124 -0.781 ----- 1.151 RESID 193 (V): 4.220 0.376 0.705 1.183 3.766 1.038 RESID 194 (K): 1.396 0.405 0.351 -1.798 3.759 0.479 RESID 195 (G): -1.061 ----- -0.939 2.251 ----- -0.102 RESID 196 (F): -7.750 0.505 0.196 -1.663 1.796 -0.489 RESID 197 (Q): -3.623 0.077 3.892 2.270 0.210 -0.176 RESID 198 (V): 0.805 -0.048 0.754 -1.083 ----- 1.017 RESID 199 (V): -13.755 1.538 0.477 -5.136 6.177 -0.019 RESID 200 (T): -4.180 0.573 ----- -2.457 1.710 0.613 RESID 201 (P): ----- -0.722 0.499 0.827 1.625 ----- RESID 202 (L): 1.110 0.287 0.668 1.058 1.608 -0.155 DATA CS_STAT_INFO N RMS: 5.203 ppm Count: 188 Average Difference: 0.292 +/- 5.209 ppm DATA CS_STAT_INFO HA RMS: 0.492 ppm Count: 200 Average Difference: -0.086 +/- 0.486 ppm DATA CS_STAT_INFO C RMS: 1.973 ppm Count: 181 Average Difference: -0.531 +/- 1.906 ppm DATA CS_STAT_INFO CA RMS: 2.531 ppm Count: 198 Average Difference: -0.181 +/- 2.531 ppm DATA CS_STAT_INFO CB RMS: 2.700 ppm Count: 176 Average Difference: -0.351 +/- 2.685 ppm DATA CS_STAT_INFO HN RMS: 0.705 ppm Count: 189 Average Difference: -0.152 +/- 0.691 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 2 (S): N 110.845 110.845 118.863 -8.018 RESID 2 (S): HA 4.699 4.699 4.658 0.041 RESID 2 (S): C 173.682 173.682 172.546 1.136 RESID 2 (S): CA 58.139 58.139 57.886 0.252 RESID 2 (S): CB 64.156 64.156 63.620 0.535 RESID 2 (S): H 8.128 8.128 8.567 -0.439 RESID 3 (I): N 121.740 121.740 121.514 0.226 RESID 3 (I): HA 4.472 4.472 4.242 0.230 RESID 3 (I): C 175.412 175.412 175.564 -0.152 RESID 3 (I): CA 60.092 60.092 62.578 -2.486 RESID 3 (I): CB 38.674 38.674 38.817 -0.143 RESID 3 (I): H 7.989 7.989 7.872 0.117 RESID 4 (E): N 125.919 125.919 119.868 6.051 RESID 4 (E): HA 4.536 4.536 4.208 0.328 RESID 4 (E): C 174.727 174.727 175.651 -0.924 RESID 4 (E): CA 55.310 55.310 56.833 -1.523 RESID 4 (E): CB 32.012 32.012 28.684 3.328 RESID 4 (E): H 8.470 8.470 8.001 0.469 RESID 5 (I): N 123.008 123.008 122.025 0.983 RESID 5 (I): HA 4.380 4.380 4.508 -0.128 RESID 5 (I): C 178.551 178.551 175.093 3.458 RESID 5 (I): CA 59.914 59.914 59.773 0.141 RESID 5 (I): CB 39.507 39.507 39.581 -0.074 RESID 5 (I): H 8.222 8.222 7.928 0.294 RESID 6 (Y): N 109.451 109.451 119.007 -9.556 RESID 6 (Y): HA 4.147 4.147 4.948 -0.801 RESID 6 (Y): CA 63.733 63.733 59.996 3.737 RESID 6 (Y): H 7.513 7.513 8.448 -0.935 RESID 7 (P): HA 4.299 4.299 4.148 0.151 RESID 7 (P): C 174.342 174.342 177.625 -3.283 RESID 7 (P): CA 56.962 56.962 65.370 -8.408 RESID 7 (P): CB 34.507 34.507 31.606 2.901 RESID 8 (D): N 117.358 117.358 117.828 -0.470 RESID 8 (D): HA 4.704 4.704 4.429 0.275 RESID 8 (D): C 176.579 176.579 177.109 -0.530 RESID 8 (D): CA 53.354 53.354 56.166 -2.812 RESID 8 (D): CB 40.121 40.121 41.168 -1.047 RESID 8 (D): H 7.904 7.904 8.217 -0.313 RESID 9 (D): N 121.829 121.829 113.114 8.715 RESID 9 (D): HA 4.323 4.323 4.507 -0.184 RESID 9 (D): C 177.323 177.323 175.612 1.711 RESID 9 (D): CA 56.284 56.284 54.282 2.002 RESID 9 (D): CB 40.717 40.717 42.452 -1.734 RESID 9 (D): H 8.196 8.196 7.909 0.287 RESID 10 (G): N 107.549 107.549 105.995 1.554 RESID 10 (G): C 174.186 174.186 173.165 1.021 RESID 10 (G): CA 45.278 45.278 45.131 0.147 RESID 10 (G): H 8.569 8.569 7.887 0.682 RESID 11 (N): N 118.906 118.906 117.787 1.119 RESID 11 (N): HA 4.500 4.500 4.928 -0.428 RESID 11 (N): C 174.569 174.569 173.588 0.981 RESID 11 (N): CA 53.962 53.962 53.144 0.818 RESID 11 (N): CB 37.494 37.494 40.409 -2.915 RESID 11 (N): H 8.401 8.401 7.892 0.509 RESID 12 (T): N 123.337 123.337 117.614 5.723 RESID 12 (T): HA 5.372 5.372 4.322 1.050 RESID 12 (T): C 169.440 169.440 173.156 -3.716 RESID 12 (T): CA 57.228 57.228 62.306 -5.078 RESID 12 (T): CB 72.050 72.050 69.451 2.599 RESID 12 (T): H 8.924 8.924 8.227 0.697 RESID 13 (L): N 113.368 113.368 125.322 -11.954 RESID 13 (L): HA 4.728 4.728 4.305 0.423 RESID 13 (L): CA 58.007 58.007 55.481 2.526 RESID 13 (L): H 7.287 7.287 7.670 -0.383 RESID 14 (P): HA 4.007 4.007 4.312 -0.305 RESID 14 (P): C 174.250 174.250 176.026 -1.776 RESID 14 (P): CA 59.901 59.901 64.453 -4.552 RESID 14 (P): CB 35.910 35.910 31.818 4.092 RESID 15 (Y): N 113.244 113.244 115.979 -2.735 RESID 15 (Y): HA 5.086 5.086 4.483 0.603 RESID 15 (Y): C 173.670 173.670 175.971 -2.301 RESID 15 (Y): CA 57.443 57.443 58.947 -1.504 RESID 15 (Y): CB 39.710 39.710 39.097 0.613 RESID 15 (Y): H 7.966 7.966 7.591 0.375 RESID 16 (Q): N 126.124 126.124 115.834 10.290 RESID 16 (Q): HA 5.531 5.531 4.029 1.502 RESID 16 (Q): C 174.055 174.055 174.487 -0.432 RESID 16 (Q): CA 60.083 60.083 56.546 3.537 RESID 16 (Q): CB 27.234 27.234 26.513 0.721 RESID 16 (Q): H 7.339 7.339 7.893 -0.554 RESID 17 (V): N 119.464 119.464 116.844 2.620 RESID 17 (V): HA 3.766 3.766 4.324 -0.558 RESID 17 (V): C 173.940 173.940 175.091 -1.151 RESID 17 (V): CA 62.021 62.021 60.558 1.463 RESID 17 (V): CB 32.639 32.639 32.770 -0.131 RESID 17 (V): H 7.821 7.821 7.617 0.204 RESID 18 (F): N 125.732 125.732 126.079 -0.347 RESID 18 (F): HA 4.767 4.767 4.669 0.098 RESID 18 (F): C 176.303 176.303 173.758 2.545 RESID 18 (F): CA 57.023 57.023 58.961 -1.938 RESID 18 (F): CB 42.114 42.114 40.011 2.103 RESID 18 (F): H 9.038 9.038 8.872 0.166 RESID 19 (L): N 119.111 119.111 122.160 -3.049 RESID 19 (L): HA 4.463 4.463 4.661 -0.198 RESID 19 (L): C 177.889 177.889 177.121 0.768 RESID 19 (L): CA 58.199 58.199 54.727 3.471 RESID 19 (L): CB 42.003 42.003 40.056 1.947 RESID 19 (L): H 8.067 8.067 8.447 -0.380 RESID 20 (N): N 128.285 128.285 118.795 9.490 RESID 20 (N): HA 4.522 4.522 4.601 -0.079 RESID 20 (N): C 173.317 173.317 174.498 -1.181 RESID 20 (N): CA 55.265 55.265 53.811 1.454 RESID 20 (N): CB 38.344 38.344 39.427 -1.083 RESID 20 (N): H 8.604 8.604 8.787 -0.183 RESID 21 (L): N 120.695 120.695 114.273 6.422 RESID 21 (L): HA 4.998 4.998 4.593 0.405 RESID 21 (L): C 176.515 176.515 175.872 0.643 RESID 21 (L): CA 53.286 53.286 53.486 -0.200 RESID 21 (L): CB 42.472 42.472 44.406 -1.934 RESID 21 (L): H 8.460 8.460 7.149 1.311 RESID 22 (E): N 125.375 125.375 119.381 5.994 RESID 22 (E): HA 4.184 4.184 4.102 0.082 RESID 22 (E): C 176.500 176.500 175.875 0.625 RESID 22 (E): CA 58.476 58.476 57.242 1.234 RESID 22 (E): CB 30.698 30.698 30.428 0.270 RESID 22 (E): H 8.137 8.137 8.636 -0.499 RESID 23 (N): N 117.223 117.223 118.812 -1.589 RESID 23 (N): HA 4.891 4.891 4.868 0.023 RESID 23 (N): C 175.483 175.483 174.542 0.941 RESID 23 (N): CA 51.654 51.654 52.667 -1.013 RESID 23 (N): CB 39.569 39.569 41.221 -1.652 RESID 23 (N): H 8.826 8.826 8.551 0.275 RESID 24 (E): N 123.855 123.855 123.184 0.671 RESID 24 (E): HA 4.008 4.008 4.472 -0.464 RESID 24 (E): C 177.677 177.677 176.170 1.507 RESID 24 (E): CA 58.284 58.284 57.159 1.125 RESID 24 (E): CB 28.833 28.833 30.713 -1.880 RESID 24 (E): H 8.969 8.969 9.187 -0.218 RESID 25 (H): N 119.645 119.645 115.830 3.815 RESID 25 (H): HA 4.290 4.290 4.658 -0.368 RESID 25 (H): C 176.282 176.282 174.557 1.725 RESID 25 (H): CA 58.186 58.186 55.422 2.764 RESID 25 (H): CB 28.265 28.265 29.715 -1.450 RESID 25 (H): H 8.657 8.657 7.905 0.752 RESID 26 (Y): N 115.549 115.549 119.570 -4.021 RESID 26 (Y): HA 4.723 4.723 4.388 0.335 RESID 26 (Y): C 174.012 174.012 175.775 -1.763 RESID 26 (Y): CA 58.845 58.845 57.847 0.998 RESID 26 (Y): CB 37.452 37.452 36.365 1.087 RESID 26 (Y): H 7.534 7.534 8.373 -0.839 RESID 27 (Y): N 122.147 122.147 121.084 1.063 RESID 27 (Y): HA 3.722 3.722 3.893 -0.171 RESID 27 (Y): C 176.238 176.238 175.030 1.208 RESID 27 (Y): CA 62.593 62.593 59.463 3.130 RESID 27 (Y): CB 38.998 38.998 38.330 0.668 RESID 27 (Y): H 7.640 7.640 7.655 -0.015 RESID 28 (A): N 119.007 119.007 114.986 4.021 RESID 28 (A): HA 3.900 3.900 4.362 -0.462 RESID 28 (A): C 180.657 180.657 177.526 3.131 RESID 28 (A): CA 55.707 55.707 52.131 3.576 RESID 28 (A): CB 17.476 17.476 20.110 -2.634 RESID 28 (A): H 8.448 8.448 7.640 0.808 RESID 29 (Q): N 119.820 119.820 119.179 0.641 RESID 29 (Q): HA 3.893 3.893 4.168 -0.275 RESID 29 (Q): C 177.636 177.636 177.256 0.380 RESID 29 (Q): CA 59.005 59.005 57.376 1.629 RESID 29 (Q): CB 27.765 27.765 28.512 -0.747 RESID 29 (Q): H 8.079 8.079 7.922 0.157 RESID 30 (A): N 121.467 121.467 119.178 2.289 RESID 30 (A): HA 4.057 4.057 4.154 -0.097 RESID 30 (A): C 178.910 178.910 177.745 1.165 RESID 30 (A): CA 55.336 55.336 53.680 1.656 RESID 30 (A): CB 20.049 20.049 18.354 1.695 RESID 30 (A): H 7.941 7.941 8.001 -0.060 RESID 31 (I): N 115.706 115.706 117.644 -1.938 RESID 31 (I): HA 3.388 3.388 3.787 -0.399 RESID 31 (I): C 178.574 178.574 177.703 0.871 RESID 31 (I): CA 61.960 61.960 63.552 -1.592 RESID 31 (I): CB 35.538 35.538 37.983 -2.445 RESID 31 (I): H 7.924 7.924 7.260 0.664 RESID 32 (Q): N 120.527 120.527 117.806 2.721 RESID 32 (Q): HA 3.897 3.897 4.057 -0.160 RESID 32 (Q): C 179.467 179.467 177.751 1.716 RESID 32 (Q): CA 59.283 59.283 58.362 0.921 RESID 32 (Q): CB 28.110 28.110 28.808 -0.699 RESID 32 (Q): H 7.831 7.831 7.731 0.100 RESID 33 (L): N 121.489 121.489 111.835 9.654 RESID 33 (L): HA 4.024 4.024 4.738 -0.714 RESID 33 (L): C 177.698 177.698 177.448 0.250 RESID 33 (L): CA 57.997 57.997 52.978 5.019 RESID 33 (L): CB 41.831 41.831 40.144 1.687 RESID 33 (L): H 7.766 7.766 7.525 0.241 RESID 34 (A): N 118.091 118.091 125.429 -7.338 RESID 34 (A): HA 3.020 3.020 3.978 -0.958 RESID 34 (A): C 180.768 180.768 179.620 1.148 RESID 34 (A): CA 53.998 53.998 55.528 -1.530 RESID 34 (A): CB 17.510 17.510 18.413 -0.903 RESID 34 (A): H 7.556 7.556 7.813 -0.257 RESID 35 (Q): N 116.676 116.676 116.459 0.217 RESID 35 (Q): HA 3.796 3.796 4.149 -0.353 RESID 35 (Q): C 178.097 178.097 177.521 0.576 RESID 35 (Q): CA 57.865 57.865 57.825 0.040 RESID 35 (Q): CB 28.009 28.009 27.793 0.216 RESID 35 (Q): H 8.334 8.334 8.550 -0.216 RESID 36 (L): N 121.639 121.639 118.699 2.940 RESID 36 (L): HA 3.839 3.839 4.256 -0.417 RESID 36 (L): C 177.917 177.917 178.832 -0.915 RESID 36 (L): CA 57.894 57.894 56.922 0.972 RESID 36 (L): CB 42.007 42.007 42.126 -0.119 RESID 36 (L): H 7.494 7.494 7.568 -0.074 RESID 37 (F): N 110.907 110.907 119.997 -9.090 RESID 37 (F): HA 4.607 4.607 4.149 0.458 RESID 37 (F): C 175.657 175.657 176.442 -0.785 RESID 37 (F): CA 57.789 57.789 60.518 -2.729 RESID 37 (F): CB 38.606 38.606 39.900 -1.294 RESID 37 (F): H 6.188 6.188 8.640 -2.452 RESID 38 (A): N 117.990 117.990 118.038 -0.048 RESID 38 (A): HA 3.407 3.407 3.931 -0.524 RESID 38 (A): C 176.798 176.798 176.913 -0.115 RESID 38 (A): CA 55.121 55.121 53.247 1.874 RESID 38 (A): CB 20.249 20.249 18.453 1.796 RESID 38 (A): H 6.927 6.927 8.461 -1.534 RESID 39 (H): N 109.894 109.894 116.944 -7.050 RESID 39 (H): HA 4.732 4.732 4.667 0.065 RESID 39 (H): C 175.839 175.839 176.182 -0.343 RESID 39 (H): CA 54.276 54.276 57.336 -3.060 RESID 39 (H): CB 27.930 27.930 32.066 -4.136 RESID 39 (H): H 8.714 8.714 7.522 1.192 RESID 40 (E): N 123.721 123.721 117.903 5.818 RESID 40 (E): HA 4.700 4.700 4.438 0.262 RESID 40 (E): C 174.477 174.477 175.588 -1.111 RESID 40 (E): CA 53.657 53.657 55.317 -1.660 RESID 40 (E): CB 25.235 25.235 29.488 -4.253 RESID 40 (E): H 7.704 7.704 7.659 0.045 RESID 41 (V): N 109.801 109.801 113.869 -4.068 RESID 41 (V): HA 5.044 5.044 4.232 0.812 RESID 41 (V): C 175.170 175.170 175.833 -0.663 RESID 41 (V): CA 58.201 58.201 59.328 -1.127 RESID 41 (V): CB 35.753 35.753 32.948 2.805 RESID 41 (V): H 7.288 7.288 6.862 0.426 RESID 42 (D): N 119.336 119.336 119.409 -0.073 RESID 42 (D): HA 4.316 4.316 4.807 -0.491 RESID 42 (D): C 177.063 177.063 177.212 -0.149 RESID 42 (D): CA 55.380 55.380 53.429 1.951 RESID 42 (D): CB 41.324 41.324 43.617 -2.293 RESID 42 (D): H 8.665 8.665 7.674 0.991 RESID 43 (D): N 121.828 121.828 120.201 1.627 RESID 43 (D): HA 4.316 4.316 4.301 0.015 RESID 43 (D): C 178.148 178.148 177.545 0.603 RESID 43 (D): CA 53.939 53.939 57.448 -3.509 RESID 43 (D): CB 41.732 41.732 41.161 0.571 RESID 43 (D): H 8.511 8.511 8.870 -0.359 RESID 44 (N): N 116.193 116.193 116.215 -0.022 RESID 44 (N): HA 4.850 4.850 4.507 0.343 RESID 44 (N): C 175.670 175.670 175.793 -0.123 RESID 44 (N): CA 52.699 52.699 54.579 -1.880 RESID 44 (N): CB 39.578 39.578 39.387 0.191 RESID 44 (N): H 8.286 8.286 7.641 0.645 RESID 45 (G): N 108.325 108.325 104.726 3.599 RESID 45 (G): C 173.600 173.600 172.585 1.015 RESID 45 (G): CA 45.470 45.470 44.626 0.844 RESID 45 (G): H 8.010 8.010 7.751 0.259 RESID 46 (Q): N 120.227 120.227 116.916 3.311 RESID 46 (Q): HA 4.300 4.300 4.134 0.166 RESID 46 (Q): C 175.878 175.878 174.774 1.104 RESID 46 (Q): CA 54.075 54.075 53.064 1.011 RESID 46 (Q): CB 29.715 29.715 30.126 -0.411 RESID 46 (Q): H 8.056 8.056 7.634 0.422 RESID 47 (L): N 115.545 115.545 123.329 -7.784 RESID 47 (L): HA 4.695 4.695 3.828 0.867 RESID 47 (L): C 174.340 174.340 175.739 -1.399 RESID 47 (L): CA 56.682 56.682 55.935 0.747 RESID 47 (L): CB 42.708 42.708 42.432 0.276 RESID 47 (L): H 8.714 8.714 8.396 0.318 RESID 48 (D): N 128.549 128.549 127.930 0.619 RESID 48 (D): HA 4.832 4.832 4.752 0.080 RESID 48 (D): C 176.187 176.187 176.317 -0.130 RESID 48 (D): CA 52.023 52.023 52.563 -0.540 RESID 48 (D): CB 42.129 42.129 41.941 0.188 RESID 48 (D): H 8.954 8.954 8.050 0.904 RESID 49 (L): N 125.216 125.216 126.668 -1.452 RESID 49 (L): HA 3.931 3.931 4.222 -0.291 RESID 49 (L): C 178.573 178.573 177.552 1.021 RESID 49 (L): CA 58.097 58.097 56.280 1.817 RESID 49 (L): CB 42.064 42.064 40.556 1.508 RESID 49 (L): H 8.964 8.964 8.837 0.127 RESID 50 (A): N 121.199 121.199 122.649 -1.450 RESID 50 (A): HA 4.081 4.081 4.164 -0.083 RESID 50 (A): C 181.434 181.434 178.439 2.995 RESID 50 (A): CA 55.341 55.341 54.431 0.910 RESID 50 (A): CB 17.839 17.839 19.308 -1.469 RESID 50 (A): H 8.108 8.108 8.508 -0.400 RESID 51 (K): N 120.307 120.307 118.116 2.191 RESID 51 (K): HA 3.924 3.924 4.448 -0.524 RESID 51 (K): C 180.089 180.089 178.488 1.601 RESID 51 (K): CA 59.879 59.879 57.541 2.337 RESID 51 (K): CB 33.168 33.168 33.205 -0.037 RESID 51 (K): H 7.833 7.833 7.629 0.204 RESID 52 (A): N 123.136 123.136 123.399 -0.263 RESID 52 (A): HA 4.254 4.254 4.224 0.030 RESID 52 (A): C 177.962 177.962 178.508 -0.546 RESID 52 (A): CA 55.948 55.948 53.967 1.982 RESID 52 (A): CB 17.214 17.214 18.048 -0.834 RESID 52 (A): H 9.070 9.070 8.661 0.409 RESID 53 (L): N 120.525 120.525 119.072 1.453 RESID 53 (L): HA 4.331 4.331 4.107 0.224 RESID 53 (L): C 178.745 178.745 177.337 1.408 RESID 53 (L): CA 58.017 58.017 57.404 0.613 RESID 53 (L): CB 41.701 41.701 41.997 -0.296 RESID 53 (L): H 8.614 8.614 7.655 0.959 RESID 54 (K): N 118.646 118.646 117.783 0.863 RESID 54 (K): HA 4.019 4.019 4.162 -0.143 RESID 54 (K): C 179.576 179.576 178.886 0.690 RESID 54 (K): CA 59.384 59.384 58.394 0.990 RESID 54 (K): CB 32.324 32.324 32.489 -0.165 RESID 54 (K): H 7.415 7.415 7.898 -0.483 RESID 55 (K): N 120.303 120.303 120.568 -0.265 RESID 55 (K): HA 4.119 4.119 4.112 0.007 RESID 55 (K): C 179.095 179.095 178.661 0.434 RESID 55 (K): CA 58.222 58.222 59.222 -1.000 RESID 55 (K): CB 31.692 31.692 32.346 -0.654 RESID 55 (K): H 7.968 7.968 7.696 0.272 RESID 56 (A): N 121.141 121.141 121.598 -0.457 RESID 56 (A): HA 4.103 4.103 4.473 -0.370 RESID 56 (A): C 179.853 179.853 179.710 0.143 RESID 56 (A): CA 55.389 55.389 54.755 0.634 RESID 56 (A): CB 18.272 18.272 18.411 -0.139 RESID 56 (A): H 8.459 8.459 8.195 0.264 RESID 57 (Q): N 115.455 115.455 117.807 -2.352 RESID 57 (Q): HA 3.947 3.947 4.210 -0.263 RESID 57 (Q): C 176.579 176.579 176.600 -0.021 RESID 57 (Q): CA 57.942 57.942 57.413 0.529 RESID 57 (Q): CB 28.596 28.596 28.180 0.416 RESID 57 (Q): H 8.324 8.324 7.771 0.553 RESID 58 (A): N 118.966 118.966 120.349 -1.383 RESID 58 (A): HA 4.336 4.336 4.500 -0.164 RESID 58 (A): C 177.280 177.280 176.950 0.330 RESID 58 (A): CA 52.056 52.056 51.285 0.771 RESID 58 (A): CB 19.187 19.187 19.563 -0.376 RESID 58 (A): H 7.305 7.305 7.403 -0.098 RESID 59 (Q): N 119.797 119.797 119.836 -0.039 RESID 59 (Q): HA 4.668 4.668 4.314 0.354 RESID 59 (Q): CA 52.192 52.192 55.070 -2.878 RESID 59 (Q): CB 28.427 28.427 28.619 -0.192 RESID 59 (Q): H 7.470 7.470 7.322 0.148 RESID 60 (P): HA 4.431 4.431 4.191 0.240 RESID 60 (P): C 177.027 177.027 176.734 0.293 RESID 60 (P): CA 64.286 64.286 65.267 -0.981 RESID 60 (P): CB 32.110 32.110 32.185 -0.075 RESID 61 (D): N 114.032 114.032 115.238 -1.206 RESID 61 (D): HA 4.568 4.568 4.578 -0.010 RESID 61 (D): C 175.235 175.235 175.801 -0.566 RESID 61 (D): CA 53.786 53.786 55.250 -1.464 RESID 61 (D): CB 39.617 39.617 41.728 -2.111 RESID 61 (D): H 8.579 8.579 8.493 0.086 RESID 62 (L): N 119.064 119.064 119.782 -0.718 RESID 62 (L): HA 5.154 5.154 4.469 0.685 RESID 62 (L): C 175.857 175.857 175.149 0.708 RESID 62 (L): CA 53.730 53.730 54.386 -0.656 RESID 62 (L): CB 44.617 44.617 44.248 0.369 RESID 62 (L): H 7.494 7.494 7.748 -0.254 RESID 63 (A): N 123.325 123.325 117.769 5.556 RESID 63 (A): HA 4.772 4.772 5.003 -0.231 RESID 63 (A): C 176.609 176.609 175.811 0.798 RESID 63 (A): CA 50.875 50.875 50.075 0.800 RESID 63 (A): CB 21.136 21.136 21.192 -0.056 RESID 63 (A): H 8.317 8.317 7.586 0.731 RESID 64 (I): N 123.630 123.630 116.644 6.986 RESID 64 (I): HA 4.377 4.377 3.849 0.528 RESID 64 (I): C 176.955 176.955 175.747 1.208 RESID 64 (I): CA 62.104 62.104 63.327 -1.223 RESID 64 (I): CB 37.784 37.784 36.934 0.850 RESID 64 (I): H 8.935 8.935 8.383 0.552 RESID 65 (I): N 123.488 123.488 125.785 -2.297 RESID 65 (I): HA 4.580 4.580 4.352 0.228 RESID 65 (I): C 175.289 175.289 176.066 -0.777 RESID 65 (I): CA 60.217 60.217 61.229 -1.012 RESID 65 (I): CB 40.686 40.686 39.244 1.442 RESID 65 (I): H 8.739 8.739 8.151 0.588 RESID 66 (A): N 122.210 122.210 123.275 -1.065 RESID 66 (A): HA 4.679 4.679 4.772 -0.093 RESID 66 (A): C 175.132 175.132 175.345 -0.213 RESID 66 (A): CA 52.492 52.492 51.591 0.901 RESID 66 (A): CB 22.181 22.181 21.155 1.026 RESID 66 (A): H 7.653 7.653 7.912 -0.259 RESID 67 (T): N 124.268 124.268 115.607 8.661 RESID 67 (T): HA 4.170 4.170 4.548 -0.378 RESID 67 (T): C 177.029 177.029 173.510 3.519 RESID 67 (T): CA 60.565 60.565 60.795 -0.230 RESID 67 (T): CB 62.330 62.330 68.192 -5.862 RESID 67 (T): H 8.351 8.351 8.632 -0.281 RESID 68 (N): N 125.730 125.730 120.942 4.788 RESID 68 (N): HA 4.084 4.084 5.047 -0.963 RESID 68 (N): C 176.256 176.256 173.462 2.794 RESID 68 (N): CA 55.266 55.266 51.970 3.296 RESID 68 (N): CB 43.850 43.850 41.271 2.579 RESID 68 (N): H 7.953 7.953 8.094 -0.141 RESID 69 (N): N 117.824 117.824 118.181 -0.357 RESID 69 (N): HA 5.144 5.144 4.956 0.188 RESID 69 (N): C 173.049 173.049 174.033 -0.984 RESID 69 (N): CA 53.574 53.574 52.359 1.215 RESID 69 (N): CB 38.978 38.978 41.859 -2.881 RESID 69 (N): H 7.794 7.794 8.442 -0.648 RESID 70 (M): N 122.784 122.784 117.250 5.534 RESID 70 (M): HA 4.836 4.836 4.908 -0.072 RESID 70 (M): C 175.372 175.372 174.082 1.290 RESID 70 (M): CA 55.018 55.018 54.861 0.157 RESID 70 (M): CB 36.276 36.276 36.714 -0.438 RESID 70 (M): H 8.859 8.859 8.617 0.242 RESID 71 (T): N 120.043 120.043 116.637 3.406 RESID 71 (T): HA 5.166 5.166 4.646 0.520 RESID 71 (T): C 172.842 172.842 172.518 0.324 RESID 71 (T): CA 62.301 62.301 61.399 0.902 RESID 71 (T): CB 71.265 71.265 69.405 1.860 RESID 71 (T): H 8.601 8.601 9.285 -0.684 RESID 72 (L): N 127.863 127.863 127.296 0.567 RESID 72 (L): HA 4.694 4.694 4.792 -0.098 RESID 72 (L): C 174.078 174.078 174.357 -0.279 RESID 72 (L): CA 54.032 54.032 53.639 0.393 RESID 72 (L): CB 45.528 45.528 45.600 -0.072 RESID 72 (L): H 9.352 9.352 8.691 0.661 RESID 73 (K): N 125.476 125.476 123.820 1.656 RESID 73 (K): HA 5.349 5.349 4.562 0.787 RESID 73 (K): C 172.921 172.921 174.312 -1.391 RESID 73 (K): CA 55.520 55.520 54.463 1.057 RESID 73 (K): CB 41.942 41.942 35.605 6.337 RESID 73 (K): H 8.518 8.518 8.396 0.122 RESID 74 (K): N 124.268 124.268 121.715 2.553 RESID 74 (K): HA 4.357 4.357 4.643 -0.286 RESID 74 (K): C 174.009 174.009 174.679 -0.670 RESID 74 (K): CA 55.197 55.197 54.240 0.956 RESID 74 (K): CB 35.994 35.994 35.118 0.876 RESID 74 (K): H 8.363 8.363 8.892 -0.529 RESID 75 (S): N 115.492 115.492 114.133 1.359 RESID 75 (S): HA 4.728 4.728 4.290 0.438 RESID 75 (S): C 174.256 174.256 173.049 1.207 RESID 75 (S): CA 56.819 56.819 57.617 -0.798 RESID 75 (S): CB 63.812 63.812 65.750 -1.938 RESID 75 (S): H 7.890 7.890 8.126 -0.236 RESID 76 (F): N 114.848 114.848 121.033 -6.185 RESID 76 (F): HA 4.724 4.724 4.678 0.046 RESID 76 (F): C 178.601 178.601 174.945 3.656 RESID 76 (F): CA 57.448 57.448 58.201 -0.753 RESID 76 (F): CB 40.963 40.963 39.247 1.716 RESID 76 (F): H 7.298 7.298 8.339 -1.041 RESID 77 (S): N 112.940 112.940 115.235 -2.295 RESID 77 (S): HA 4.700 4.700 4.581 0.119 RESID 77 (S): C 174.549 174.549 173.902 0.647 RESID 77 (S): CA 60.663 60.663 57.928 2.735 RESID 77 (S): CB 63.636 63.636 63.544 0.092 RESID 77 (S): H 8.187 8.187 7.699 0.488 RESID 78 (T): N 107.509 107.509 111.775 -4.266 RESID 78 (T): HA 4.526 4.526 4.517 0.009 RESID 78 (T): C 174.395 174.395 175.483 -1.088 RESID 78 (T): CA 58.984 58.984 60.723 -1.739 RESID 78 (T): CB 73.039 73.039 70.431 2.608 RESID 78 (T): H 7.367 7.367 7.872 -0.505 RESID 79 (L): N 123.239 123.239 122.943 0.296 RESID 79 (L): HA 4.737 4.737 4.128 0.609 RESID 79 (L): C 178.430 178.430 178.335 0.095 RESID 79 (L): CA 57.381 57.381 56.493 0.888 RESID 79 (L): CB 41.984 41.984 41.276 0.708 RESID 79 (L): H 8.698 8.698 8.868 -0.170 RESID 80 (S): N 111.862 111.862 115.944 -4.082 RESID 80 (S): HA 4.103 4.103 4.169 -0.066 RESID 80 (S): C 174.109 174.109 175.888 -1.779 RESID 80 (S): CA 57.264 57.264 61.735 -4.471 RESID 80 (S): CB 62.146 62.146 62.322 -0.176 RESID 80 (S): H 7.910 7.910 8.523 -0.613 RESID 81 (A): N 121.743 121.743 122.891 -1.148 RESID 81 (A): HA 4.742 4.742 4.523 0.219 RESID 81 (A): C 175.519 175.519 179.001 -3.482 RESID 81 (A): CA 53.691 53.691 53.889 -0.198 RESID 81 (A): CB 21.785 21.785 18.830 2.955 RESID 81 (A): H 8.963 8.963 7.805 1.158 RESID 82 (L): N 125.158 125.158 120.243 4.915 RESID 82 (L): HA 5.011 5.011 4.087 0.924 RESID 82 (L): C 172.592 172.592 179.255 -6.663 RESID 82 (L): CA 51.661 51.661 58.056 -6.395 RESID 82 (L): CB 43.174 43.174 41.491 1.683 RESID 82 (L): H 9.094 9.094 7.578 1.516 RESID 83 (T): N 120.865 120.865 109.744 11.121 RESID 83 (T): HA 4.068 4.068 4.012 0.056 RESID 83 (T): C 177.889 177.889 176.886 1.003 RESID 83 (T): CA 56.557 56.557 65.963 -9.405 RESID 83 (T): H 8.413 8.413 8.054 0.359 RESID 84 (T): N 117.148 117.148 119.461 -2.313 RESID 84 (T): HA 3.875 3.875 3.984 -0.109 RESID 84 (T): C 175.847 175.847 176.227 -0.380 RESID 84 (T): CA 67.025 67.025 67.097 -0.072 RESID 84 (T): CB 68.474 68.474 68.728 -0.254 RESID 84 (T): H 7.643 7.643 7.643 -0.000 RESID 85 (T): N 119.316 119.316 116.655 2.661 RESID 85 (T): HA 3.941 3.941 4.111 -0.170 RESID 85 (T): C 175.909 175.909 176.149 -0.240 RESID 85 (T): CA 67.303 67.303 65.481 1.823 RESID 85 (T): CB 68.646 68.646 68.885 -0.239 RESID 85 (T): H 7.636 7.636 7.989 -0.353 RESID 86 (L): N 118.332 118.332 120.853 -2.521 RESID 86 (L): HA 4.128 4.128 4.082 0.046 RESID 86 (L): C 177.863 177.863 177.459 0.404 RESID 86 (L): CA 58.635 58.635 57.292 1.343 RESID 86 (L): H 7.665 7.665 7.456 0.209 RESID 87 (S): N 112.919 112.919 113.214 -0.295 RESID 87 (S): HA 4.513 4.513 4.186 0.327 RESID 87 (S): C 177.902 177.902 177.103 0.799 RESID 87 (S): CA 58.120 58.120 60.833 -2.713 RESID 87 (S): CB 64.117 64.117 63.129 0.988 RESID 87 (S): H 8.335 8.335 8.027 0.308 RESID 88 (E): N 114.548 114.548 122.700 -8.152 RESID 88 (E): HA 4.348 4.348 4.079 0.269 RESID 88 (E): C 176.080 176.080 177.559 -1.479 RESID 88 (E): CA 58.155 58.155 59.008 -0.853 RESID 88 (E): CB 28.284 28.284 29.378 -1.094 RESID 88 (E): H 8.342 8.342 7.757 0.585 RESID 89 (Q): N 120.634 120.634 115.981 4.653 RESID 89 (Q): HA 4.854 4.854 4.396 0.458 RESID 89 (Q): C 176.008 176.008 177.455 -1.447 RESID 89 (Q): CA 54.171 54.171 56.182 -2.011 RESID 89 (Q): CB 29.738 29.738 28.535 1.203 RESID 89 (Q): H 8.051 8.051 7.688 0.363 RESID 90 (L): N 120.656 120.656 123.183 -2.527 RESID 90 (L): HA 4.493 4.493 4.293 0.200 RESID 90 (L): C 177.095 177.095 177.371 -0.276 RESID 90 (L): CA 55.444 55.444 55.639 -0.195 RESID 90 (L): CB 41.449 41.449 41.940 -0.491 RESID 90 (L): H 8.183 8.183 8.128 0.055 RESID 91 (K): N 121.389 121.389 117.878 3.511 RESID 91 (K): HA 4.572 4.572 4.198 0.374 RESID 91 (K): C 174.205 174.205 177.364 -3.159 RESID 91 (K): CA 57.404 57.404 58.782 -1.378 RESID 91 (K): CB 34.423 34.423 32.070 2.353 RESID 91 (K): H 8.301 8.301 7.762 0.539 RESID 92 (I): N 118.304 118.304 118.740 -0.436 RESID 92 (I): HA 4.182 4.182 3.982 0.200 RESID 92 (I): C 175.952 175.952 175.701 0.251 RESID 92 (I): CA 63.586 63.586 61.350 2.236 RESID 92 (I): CB 48.652 48.652 36.359 12.293 RESID 92 (I): H 7.352 7.352 7.634 -0.282 RESID 93 (E): N 110.376 110.376 121.320 -10.944 RESID 93 (E): HA 4.724 4.724 4.133 0.591 RESID 93 (E): C 177.619 177.619 177.117 0.502 RESID 93 (E): CA 55.655 55.655 56.999 -1.344 RESID 93 (E): CB 24.953 24.953 29.356 -4.403 RESID 93 (E): H 5.915 5.915 7.390 -1.475 RESID 94 (G): N 110.446 110.446 106.940 3.506 RESID 94 (G): C 173.984 173.984 174.938 -0.954 RESID 94 (G): CA 45.405 45.405 44.903 0.502 RESID 94 (G): H 8.528 8.528 7.844 0.684 RESID 95 (V): N 113.666 113.666 116.289 -2.623 RESID 95 (V): HA 4.399 4.399 4.103 0.296 RESID 95 (V): C 177.063 177.063 175.476 1.587 RESID 95 (V): CA 63.307 63.307 61.904 1.403 RESID 95 (V): CB 32.404 32.404 30.166 2.238 RESID 95 (V): H 8.079 8.079 7.790 0.289 RESID 96 (L): N 121.818 121.818 125.203 -3.385 RESID 96 (L): HA 4.718 4.718 4.445 0.273 RESID 96 (L): C 177.782 177.782 177.853 -0.071 RESID 96 (L): CA 55.470 55.470 56.187 -0.717 RESID 96 (L): CB 42.155 42.155 42.359 -0.205 RESID 96 (L): H 8.522 8.522 7.898 0.624 RESID 97 (G): N 109.906 109.906 104.371 5.535 RESID 97 (G): C 173.960 173.960 174.499 -0.539 RESID 97 (G): CA 45.365 45.365 44.231 1.134 RESID 97 (G): H 8.332 8.332 8.052 0.280 RESID 98 (I): N 115.387 115.387 120.108 -4.721 RESID 98 (I): HA 3.771 3.771 3.651 0.120 RESID 98 (I): C 173.960 173.960 174.232 -0.272 RESID 98 (I): CA 58.168 58.168 62.578 -4.410 RESID 98 (I): CB 37.123 37.123 38.690 -1.567 RESID 98 (I): H 8.106 8.106 7.703 0.403 RESID 99 (S): N 115.354 115.354 120.229 -4.875 RESID 99 (S): HA 4.513 4.513 4.741 -0.228 RESID 99 (S): C 174.340 174.340 175.177 -0.837 RESID 99 (S): CA 58.145 58.145 57.431 0.714 RESID 99 (S): CB 64.216 64.216 64.408 -0.192 RESID 99 (S): H 8.101 8.101 7.767 0.334 RESID 100 (Q): N 117.326 117.326 120.281 -2.955 RESID 100 (Q): HA 4.715 4.715 4.688 0.027 RESID 100 (Q): C 177.025 177.025 176.635 0.390 RESID 100 (Q): CA 56.421 56.421 58.548 -2.127 RESID 100 (Q): CB 31.486 31.486 29.326 2.160 RESID 100 (Q): H 8.347 8.347 8.441 -0.094 RESID 101 (D): N 110.865 110.865 118.097 -7.232 RESID 101 (D): HA 3.964 3.964 4.819 -0.855 RESID 101 (D): C 178.542 178.542 174.953 3.589 RESID 101 (D): CA 56.794 56.794 54.988 1.806 RESID 101 (D): CB 39.730 39.730 42.140 -2.410 RESID 101 (D): H 8.178 8.178 8.235 -0.057 RESID 102 (T): N 120.656 120.656 113.957 6.699 RESID 102 (T): HA 4.281 4.281 3.819 0.462 RESID 102 (T): C 174.660 174.660 173.082 1.578 RESID 102 (T): CA 59.948 59.948 63.227 -3.279 RESID 102 (T): CB 63.704 63.704 67.066 -3.362 RESID 102 (T): H 7.770 7.770 8.423 -0.653 RESID 103 (Y): N 120.555 120.555 117.647 2.908 RESID 103 (Y): HA 4.636 4.636 4.800 -0.164 RESID 103 (Y): C 174.610 174.610 175.685 -1.075 RESID 103 (Y): CA 53.965 53.965 56.715 -2.751 RESID 103 (Y): CB 40.974 40.974 40.892 0.083 RESID 103 (Y): H 8.046 8.046 7.613 0.433 RESID 104 (I): N 122.702 122.702 117.123 5.579 RESID 104 (I): HA 4.005 4.005 3.913 0.092 RESID 104 (I): C 173.933 173.933 177.519 -3.586 RESID 104 (I): CA 59.196 59.196 61.333 -2.137 RESID 104 (I): CB 42.021 42.021 37.975 4.046 RESID 104 (I): H 8.875 8.875 8.308 0.567 RESID 105 (Q): N 124.233 124.233 120.990 3.243 RESID 105 (Q): C 179.244 179.244 175.705 3.539 RESID 105 (Q): CA 57.444 57.444 58.686 -1.242 RESID 105 (Q): CB 28.201 28.201 27.508 0.693 RESID 105 (Q): H 7.928 7.928 9.162 -1.234 RESID 106 (N): N 117.989 117.989 117.158 0.831 RESID 106 (N): HA 4.277 4.277 4.673 -0.396 RESID 106 (N): C 178.180 178.180 176.609 1.571 RESID 106 (N): CA 58.259 58.259 55.292 2.967 RESID 106 (N): CB 42.393 42.393 39.048 3.345 RESID 106 (N): H 7.672 7.672 8.426 -0.754 RESID 107 (I): N 113.665 113.665 117.387 -3.722 RESID 107 (I): HA 3.739 3.739 4.182 -0.443 RESID 107 (I): C 176.202 176.202 176.639 -0.437 RESID 107 (I): CA 62.684 62.684 61.810 0.874 RESID 107 (I): CB 34.701 34.701 39.424 -4.723 RESID 107 (I): H 8.069 8.069 7.433 0.636 RESID 108 (L): N 122.825 122.825 121.282 1.543 RESID 108 (L): HA 4.370 4.370 4.016 0.354 RESID 108 (L): C 174.388 174.388 177.260 -2.872 RESID 108 (L): CA 55.495 55.495 55.688 -0.193 RESID 108 (L): CB 42.102 42.102 41.476 0.626 RESID 108 (L): H 8.551 8.551 8.526 0.025 RESID 109 (S): N 129.904 129.904 115.217 14.687 RESID 109 (S): HA 4.725 4.725 4.354 0.371 RESID 109 (S): C 177.957 177.957 176.473 1.484 RESID 109 (S): CA 58.139 58.139 61.670 -3.531 RESID 109 (S): CB 64.256 64.256 62.711 1.545 RESID 109 (S): H 8.363 8.363 8.067 0.296 RESID 110 (H): N 121.851 121.851 121.643 0.208 RESID 110 (H): HA 4.280 4.280 4.471 -0.191 RESID 110 (H): C 173.751 173.751 177.272 -3.521 RESID 110 (H): H 8.345 8.345 7.617 0.728 RESID 111 (A): N 123.270 123.270 122.475 0.795 RESID 111 (A): HA 4.056 4.056 4.126 -0.070 RESID 111 (A): C 175.343 175.343 178.843 -3.500 RESID 111 (A): CA 55.249 55.249 54.178 1.071 RESID 111 (A): CB 18.410 18.410 18.214 0.196 RESID 111 (A): H 8.474 8.474 7.884 0.590 RESID 112 (F): N 121.679 121.679 115.311 6.368 RESID 112 (F): C 177.887 177.887 175.574 2.313 RESID 112 (F): CA 61.288 61.288 60.150 1.138 RESID 112 (F): CB 41.992 41.992 39.305 2.687 RESID 112 (F): H 8.197 8.197 7.506 0.691 RESID 113 (C): N 120.597 120.597 118.861 1.736 RESID 113 (C): HA 4.539 4.539 4.677 -0.138 RESID 113 (C): C 177.574 177.574 173.094 4.480 RESID 113 (C): CA 52.218 52.218 57.280 -5.062 RESID 113 (C): CB 32.583 32.583 29.468 3.115 RESID 113 (C): H 8.362 8.362 7.580 0.782 RESID 114 (D): N 119.326 119.326 122.632 -3.306 RESID 114 (D): HA 4.547 4.547 4.418 0.129 RESID 114 (D): C 177.845 177.845 175.149 2.696 RESID 114 (D): CA 53.612 53.612 55.396 -1.784 RESID 114 (D): H 8.056 8.056 8.651 -0.595 RESID 115 (L): N 116.185 116.185 118.550 -2.365 RESID 115 (L): HA 4.769 4.769 4.736 0.033 RESID 115 (L): CA 57.168 57.168 55.674 1.494 RESID 115 (L): CB 37.653 37.653 42.250 -4.597 RESID 115 (L): H 8.159 8.159 8.288 -0.129 RESID 116 (E): HA 4.138 4.138 4.246 -0.108 RESID 116 (E): C 178.351 178.351 176.823 1.528 RESID 116 (E): CA 58.583 58.583 56.515 2.068 RESID 116 (E): CB 24.444 24.444 29.845 -5.401 RESID 117 (T): N 110.523 110.523 108.576 1.947 RESID 117 (T): HA 3.498 3.498 3.816 -0.318 RESID 117 (T): CA 66.592 66.592 62.278 4.314 RESID 117 (T): CB 68.087 68.087 67.770 0.317 RESID 117 (T): H 8.648 8.648 8.132 0.516 RESID 119 (K): C 175.105 175.105 175.090 0.015 RESID 119 (K): CA 55.405 55.405 56.866 -1.461 RESID 120 (D): N 115.506 115.506 120.243 -4.737 RESID 120 (D): HA 4.710 4.710 4.176 0.534 RESID 120 (D): C 173.734 173.734 175.428 -1.694 RESID 120 (D): CA 51.734 51.734 55.089 -3.355 RESID 120 (D): H 7.839 7.839 7.521 0.318 RESID 121 (K): N 129.440 129.440 122.534 6.906 RESID 121 (K): HA 5.117 5.117 3.841 1.276 RESID 121 (K): CA 61.704 61.704 56.159 5.545 RESID 121 (K): H 8.999 8.999 7.565 1.434 RESID 122 (P): C 173.529 173.529 175.322 -1.793 RESID 122 (P): CA 66.331 66.331 62.534 3.797 RESID 122 (P): CB 26.701 26.701 30.699 -3.998 RESID 123 (W): N 123.828 123.828 122.244 1.584 RESID 123 (W): HA 4.775 4.775 4.366 0.409 RESID 123 (W): CA 54.518 54.518 57.296 -2.778 RESID 123 (W): CB 31.636 31.636 27.476 4.160 RESID 123 (W): H 8.458 8.458 7.732 0.726 RESID 124 (F): C 174.675 174.675 174.979 -0.304 RESID 124 (F): CA 60.860 60.860 57.725 3.135 RESID 124 (F): CB 40.688 40.688 40.478 0.210 RESID 125 (H): N 117.297 117.297 119.264 -1.967 RESID 125 (H): HA 4.851 4.851 5.084 -0.233 RESID 125 (H): C 174.989 174.989 172.863 2.126 RESID 125 (H): CA 54.578 54.578 55.372 -0.794 RESID 125 (H): CB 31.082 31.082 30.523 0.559 RESID 125 (H): H 8.598 8.598 8.266 0.332 RESID 126 (I): N 120.850 120.850 123.094 -2.244 RESID 126 (I): HA 4.838 4.838 4.477 0.361 RESID 126 (I): C 174.838 174.838 174.534 0.304 RESID 126 (I): CA 60.996 60.996 59.875 1.121 RESID 126 (I): CB 40.081 40.081 38.026 2.055 RESID 126 (I): H 9.339 9.339 8.032 1.307 RESID 127 (N): N 124.975 124.975 119.471 5.504 RESID 127 (N): HA 4.818 4.818 4.931 -0.113 RESID 127 (N): C 173.256 173.256 173.952 -0.696 RESID 127 (N): CA 52.804 52.804 51.675 1.129 RESID 127 (N): CB 39.159 39.159 41.491 -2.332 RESID 127 (N): H 8.564 8.564 8.008 0.556 RESID 128 (A): N 125.752 125.752 124.288 1.464 RESID 128 (A): HA 4.855 4.855 4.455 0.400 RESID 128 (A): C 177.248 177.248 176.877 0.371 RESID 128 (A): CA 51.014 51.014 51.482 -0.468 RESID 128 (A): CB 21.108 21.108 20.087 1.021 RESID 128 (A): H 8.348 8.348 8.412 -0.064 RESID 129 (Q): N 121.367 121.367 116.628 4.739 RESID 129 (Q): HA 4.585 4.585 4.632 -0.047 RESID 129 (Q): CA 53.596 53.596 53.053 0.543 RESID 129 (Q): CB 29.324 29.324 30.854 -1.530 RESID 129 (Q): H 8.632 8.632 8.035 0.597 RESID 130 (P): C 176.450 176.450 175.504 0.946 RESID 130 (P): CA 63.676 63.676 64.045 -0.369 RESID 130 (P): CB 31.280 31.280 31.322 -0.042 RESID 131 (D): N 118.874 118.874 123.431 -4.557 RESID 131 (D): HA 4.506 4.506 4.508 -0.002 RESID 131 (D): C 175.795 175.795 175.473 0.322 RESID 131 (D): CA 53.556 53.556 54.130 -0.574 RESID 131 (D): CB 40.984 40.984 42.190 -1.206 RESID 131 (D): H 8.176 8.176 8.160 0.016 RESID 132 (A): N 122.171 122.171 121.585 0.586 RESID 132 (A): HA 4.104 4.104 4.029 0.075 RESID 132 (A): C 178.243 178.243 176.638 1.605 RESID 132 (A): CA 53.363 53.363 53.135 0.228 RESID 132 (A): CB 18.569 18.569 17.315 1.254 RESID 132 (A): H 8.150 8.150 8.340 -0.190 RESID 133 (G): N 106.780 106.780 105.371 1.409 RESID 133 (G): C 174.330 174.330 172.658 1.672 RESID 133 (G): CA 45.644 45.644 46.192 -0.548 RESID 133 (G): H 8.243 8.243 8.390 -0.147 RESID 134 (H): N 117.527 117.527 115.240 2.287 RESID 134 (H): HA 4.694 4.694 4.876 -0.182 RESID 134 (H): C 174.270 174.270 172.504 1.766 RESID 134 (H): CA 55.526 55.526 54.327 1.199 RESID 134 (H): CB 28.324 28.324 29.740 -1.416 RESID 134 (H): H 8.054 8.054 7.794 0.260 RESID 135 (S): N 116.029 116.029 116.790 -0.761 RESID 135 (S): HA 4.695 4.695 4.508 0.187 RESID 135 (S): C 173.834 173.834 172.297 1.537 RESID 135 (S): CA 58.958 58.958 55.895 3.063 RESID 135 (S): CB 63.600 63.600 65.348 -1.748 RESID 135 (S): H 8.523 8.523 7.881 0.642 RESID 136 (V): N 122.838 122.838 119.547 3.291 RESID 136 (V): HA 4.403 4.403 4.391 0.012 RESID 136 (V): C 175.835 175.835 174.448 1.387 RESID 136 (V): CA 62.700 62.700 61.839 0.862 RESID 136 (V): H 8.487 8.487 8.382 0.105 RESID 137 (T): N 119.927 119.927 117.364 2.563 RESID 137 (T): HA 4.250 4.250 5.257 -1.007 RESID 137 (T): C 172.599 172.599 174.090 -1.491 RESID 137 (T): CA 62.759 62.759 60.170 2.589 RESID 137 (T): CB 68.346 68.346 71.109 -2.763 RESID 137 (T): H 8.644 8.644 7.624 1.020 RESID 138 (S): N 114.617 114.617 121.883 -7.266 RESID 138 (S): HA 5.876 5.876 5.301 0.575 RESID 138 (S): C 172.271 172.271 172.663 -0.392 RESID 138 (S): CA 56.547 56.547 57.189 -0.642 RESID 138 (S): CB 67.405 67.405 65.775 1.629 RESID 138 (S): H 9.298 9.298 8.567 0.731 RESID 139 (Y): N 127.677 127.677 126.086 1.591 RESID 139 (Y): HA 5.625 5.625 4.864 0.761 RESID 139 (Y): C 176.627 176.627 173.747 2.880 RESID 139 (Y): CA 56.492 56.492 56.373 0.119 RESID 139 (Y): CB 40.290 40.290 42.795 -2.505 RESID 139 (Y): H 9.650 9.650 8.317 1.333 RESID 140 (S): N 116.201 116.201 122.373 -6.172 RESID 140 (S): HA 4.508 4.508 4.775 -0.267 RESID 140 (S): C 179.521 179.521 173.216 6.305 RESID 140 (S): CA 57.788 57.788 56.575 1.213 RESID 140 (S): CB 65.851 65.851 63.704 2.147 RESID 140 (S): H 8.291 8.291 7.945 0.346 RESID 141 (Y): N 128.182 128.182 125.255 2.927 RESID 141 (Y): HA 3.912 3.912 4.600 -0.688 RESID 141 (Y): C 176.426 176.426 175.088 1.338 RESID 141 (Y): CA 55.361 55.361 57.103 -1.742 RESID 141 (Y): CB 42.188 42.188 38.488 3.700 RESID 141 (Y): H 9.767 9.767 8.116 1.651 RESID 142 (S): N 119.214 119.214 114.041 5.173 RESID 142 (S): HA 3.768 3.768 4.268 -0.500 RESID 142 (S): C 177.070 177.070 173.238 3.832 RESID 142 (S): CA 63.344 63.344 59.112 4.232 RESID 142 (S): CB 64.262 64.262 63.000 1.262 RESID 142 (S): H 8.321 8.321 8.679 -0.358 RESID 143 (L): N 120.299 120.299 121.614 -1.315 RESID 143 (L): HA 4.669 4.669 4.972 -0.303 RESID 143 (L): C 178.159 178.159 175.512 2.647 RESID 143 (L): CA 55.502 55.502 53.647 1.855 RESID 143 (L): CB 42.191 42.191 44.727 -2.536 RESID 143 (L): H 8.511 8.511 8.139 0.372 RESID 144 (F): N 112.517 112.517 117.736 -5.219 RESID 144 (F): HA 4.125 4.125 4.765 -0.640 RESID 144 (F): C 176.452 176.452 174.850 1.602 RESID 144 (F): CA 57.910 57.910 56.391 1.519 RESID 144 (F): CB 45.427 45.427 41.515 3.912 RESID 144 (F): H 8.313 8.313 8.496 -0.183 RESID 145 (I): N 105.765 105.765 113.447 -7.682 RESID 145 (I): HA 3.546 3.546 4.897 -1.351 RESID 145 (I): C 183.316 183.316 173.405 9.911 RESID 145 (I): CA 63.144 63.144 59.072 4.072 RESID 145 (I): CB 37.249 37.249 41.002 -3.753 RESID 145 (I): H 7.602 7.602 8.888 -1.286 RESID 146 (V): N 119.305 119.305 118.017 1.288 RESID 146 (V): HA 5.904 5.904 5.394 0.510 RESID 146 (V): C 176.556 176.556 175.048 1.508 RESID 146 (V): CA 57.787 57.787 59.675 -1.888 RESID 146 (V): CB 34.782 34.782 35.981 -1.199 RESID 146 (V): H 9.580 9.580 8.276 1.304 RESID 147 (S): N 120.007 120.007 115.434 4.573 RESID 147 (S): HA 5.158 5.158 5.122 0.036 RESID 147 (S): C 177.083 177.083 172.488 4.595 RESID 147 (S): CA 58.183 58.183 55.436 2.747 RESID 147 (S): CB 66.286 66.286 64.992 1.294 RESID 147 (S): H 7.968 7.968 8.276 -0.308 RESID 148 (Q): N 116.765 116.765 120.110 -3.345 RESID 148 (Q): HA 5.398 5.398 4.871 0.527 RESID 148 (Q): C 174.159 174.159 174.726 -0.567 RESID 148 (Q): CA 55.549 55.549 54.017 1.532 RESID 148 (Q): CB 30.976 30.976 32.156 -1.180 RESID 148 (Q): H 8.535 8.535 7.841 0.694 RESID 149 (G): N 115.599 115.599 111.585 4.014 RESID 149 (G): C 174.134 174.134 174.116 0.018 RESID 149 (G): CA 45.768 45.768 43.514 2.254 RESID 149 (G): H 8.608 8.608 9.003 -0.395 RESID 150 (E): N 124.732 124.732 125.743 -1.011 RESID 150 (E): HA 4.721 4.721 4.148 0.573 RESID 150 (E): C 179.384 179.384 176.943 2.441 RESID 150 (E): CA 59.995 59.995 57.723 2.272 RESID 150 (E): CB 29.760 29.760 29.974 -0.213 RESID 150 (E): H 9.024 9.024 8.147 0.877 RESID 151 (E): N 115.633 115.633 120.626 -4.993 RESID 151 (E): HA 4.043 4.043 4.054 -0.011 RESID 151 (E): C 177.697 177.697 177.420 0.277 RESID 151 (E): CA 58.404 58.404 59.018 -0.614 RESID 151 (E): CB 29.827 29.827 29.465 0.362 RESID 151 (E): H 8.902 8.902 8.087 0.815 RESID 152 (T): N 106.824 106.824 111.120 -4.296 RESID 152 (T): HA 4.184 4.184 4.394 -0.210 RESID 152 (T): C 176.317 176.317 174.476 1.841 RESID 152 (T): CA 62.133 62.133 62.190 -0.057 RESID 152 (T): CB 68.241 68.241 69.346 -1.105 RESID 152 (T): H 7.669 7.669 7.638 0.031 RESID 153 (G): N 110.862 110.862 108.794 2.068 RESID 153 (G): C 174.396 174.396 173.585 0.811 RESID 153 (G): CA 47.597 47.597 44.948 2.649 RESID 153 (G): H 7.539 7.539 7.522 0.017 RESID 154 (A): N 130.486 130.486 122.576 7.910 RESID 154 (A): HA 4.467 4.467 4.534 -0.067 RESID 154 (A): C 176.228 176.228 175.881 0.347 RESID 154 (A): CA 52.091 52.091 51.144 0.947 RESID 154 (A): CB 18.354 18.354 20.906 -2.552 RESID 154 (A): H 8.915 8.915 7.934 0.981 RESID 155 (M): N 116.154 116.154 111.580 4.574 RESID 155 (M): HA 5.019 5.019 5.104 -0.085 RESID 155 (M): C 174.578 174.578 174.242 0.336 RESID 155 (M): CA 53.488 53.488 55.209 -1.721 RESID 155 (M): CB 35.188 35.188 36.726 -1.538 RESID 155 (M): H 7.793 7.793 8.470 -0.677 RESID 156 (M): N 119.574 119.574 118.488 1.086 RESID 156 (M): HA 4.528 4.528 4.858 -0.330 RESID 156 (M): C 173.509 173.509 173.296 0.213 RESID 156 (M): CA 54.727 54.727 55.810 -1.083 RESID 156 (M): CB 36.039 36.039 37.252 -1.213 RESID 156 (M): H 8.991 8.991 8.083 0.908 RESID 157 (A): N 127.350 127.350 128.344 -0.994 RESID 157 (A): HA 5.711 5.711 4.725 0.986 RESID 157 (A): C 175.971 175.971 175.199 0.772 RESID 157 (A): CA 49.602 49.602 51.116 -1.514 RESID 157 (A): CB 22.267 22.267 19.644 2.623 RESID 157 (A): H 8.609 8.609 8.579 0.030 RESID 158 (A): N 121.831 121.831 126.354 -4.523 RESID 158 (A): HA 5.568 5.568 4.712 0.856 RESID 158 (A): C 174.008 174.008 176.149 -2.141 RESID 158 (A): CA 50.330 50.330 50.215 0.115 RESID 158 (A): CB 25.748 25.748 22.195 3.554 RESID 158 (A): H 9.146 9.146 9.079 0.067 RESID 159 (G): N 116.463 116.463 107.465 8.998 RESID 159 (G): CA 43.460 43.460 43.571 -0.111 RESID 159 (G): H 7.337 7.337 8.133 -0.796 RESID 160 (P): HA 4.418 4.418 4.704 -0.286 RESID 160 (P): C 173.574 173.574 175.393 -1.819 RESID 160 (P): CA 63.134 63.134 61.519 1.615 RESID 160 (P): CB 35.776 35.776 33.336 2.440 RESID 161 (L): N 113.660 113.660 122.692 -9.032 RESID 161 (L): HA 4.724 4.724 4.531 0.193 RESID 161 (L): CA 52.278 52.278 53.753 -1.475 RESID 161 (L): CB 40.273 40.273 45.078 -4.806 RESID 161 (L): H 6.743 6.743 8.543 -1.800 RESID 162 (I): N 119.348 119.348 121.081 -1.733 RESID 162 (I): HA 4.512 4.512 4.193 0.319 RESID 162 (I): C 176.631 176.631 173.457 3.174 RESID 162 (I): CA 61.178 61.178 59.969 1.209 RESID 162 (I): CB 42.176 42.176 41.751 0.425 RESID 162 (I): H 7.631 7.631 7.857 -0.226 RESID 163 (I): N 131.372 131.372 128.683 2.689 RESID 163 (I): HA 4.968 4.968 4.307 0.661 RESID 163 (I): C 175.136 175.136 174.479 0.657 RESID 163 (I): CA 60.075 60.075 59.029 1.046 RESID 163 (I): CB 39.666 39.666 39.333 0.333 RESID 163 (I): H 9.319 9.319 7.823 1.496 RESID 164 (T): N 124.446 124.446 122.543 1.903 RESID 164 (T): HA 5.149 5.149 4.231 0.918 RESID 164 (T): CA 61.885 61.885 61.515 0.370 RESID 164 (T): CB 70.159 70.159 69.173 0.986 RESID 164 (T): H 9.732 9.732 8.008 1.724 RESID 165 (V): N 121.295 121.295 129.129 -7.834 RESID 165 (V): HA 4.830 4.830 4.084 0.746 RESID 165 (V): C 174.200 174.200 174.373 -0.173 RESID 165 (V): CA 61.008 61.008 60.975 0.033 RESID 165 (V): CB 33.635 33.635 30.685 2.950 RESID 165 (V): H 8.629 8.629 8.018 0.611 RESID 166 (T): N 121.980 121.980 123.731 -1.751 RESID 166 (T): HA 5.381 5.381 4.737 0.644 RESID 166 (T): CA 57.194 57.194 59.553 -2.359 RESID 166 (T): CB 66.403 66.403 70.015 -3.612 RESID 166 (T): H 9.533 9.533 8.962 0.571 RESID 167 (P): HA 4.276 4.276 4.434 -0.158 RESID 167 (P): C 176.397 176.397 175.910 0.487 RESID 167 (P): CA 57.079 57.079 62.778 -5.699 RESID 167 (P): CB 33.883 33.883 32.833 1.050 RESID 168 (N): N 118.434 118.434 115.663 2.771 RESID 168 (N): HA 4.524 4.524 4.701 -0.177 RESID 168 (N): C 175.354 175.354 175.545 -0.191 RESID 168 (N): CA 55.236 55.236 52.854 2.382 RESID 168 (N): CB 38.576 38.576 39.630 -1.054 RESID 168 (N): H 7.939 7.939 8.349 -0.410 RESID 169 (T): N 111.639 111.639 113.733 -2.094 RESID 169 (T): HA 4.347 4.347 4.316 0.030 RESID 169 (T): C 173.008 173.008 174.123 -1.115 RESID 169 (T): CA 60.692 60.692 63.193 -2.501 RESID 169 (T): CB 70.435 70.435 69.770 0.665 RESID 169 (T): H 7.781 7.781 7.717 0.064 RESID 170 (A): N 124.543 124.543 128.711 -4.168 RESID 170 (A): HA 4.294 4.294 4.202 0.092 RESID 170 (A): C 178.037 178.037 177.280 0.757 RESID 170 (A): CA 52.970 52.970 53.819 -0.848 RESID 170 (A): CB 19.011 19.011 19.785 -0.774 RESID 170 (A): H 8.194 8.194 8.428 -0.234 RESID 171 (I): N 120.451 120.451 116.791 3.660 RESID 171 (I): HA 4.712 4.712 4.372 0.340 RESID 171 (I): C 174.085 174.085 174.114 -0.029 RESID 171 (I): CA 63.949 63.949 60.381 3.568 RESID 171 (I): CB 45.525 45.525 39.293 6.232 RESID 171 (I): H 8.266 8.266 8.000 0.266 RESID 172 (S): N 117.420 117.420 123.272 -5.852 RESID 172 (S): HA 5.480 5.480 4.590 0.890 RESID 172 (S): C 176.221 176.221 173.301 2.920 RESID 172 (S): CA 58.100 58.100 57.564 0.536 RESID 172 (S): CB 65.095 65.095 63.179 1.916 RESID 172 (S): H 8.027 8.027 8.855 -0.828 RESID 173 (D): N 121.622 121.622 123.235 -1.613 RESID 173 (D): HA 4.787 4.787 4.699 0.088 RESID 173 (D): C 178.117 178.117 177.200 0.917 RESID 173 (D): CA 52.061 52.061 53.241 -1.180 RESID 173 (D): CB 41.583 41.583 42.074 -0.491 RESID 173 (D): H 8.842 8.842 7.773 1.069 RESID 174 (I): N 116.648 116.648 119.462 -2.814 RESID 174 (I): HA 4.340 4.340 4.011 0.329 RESID 174 (I): C 177.125 177.125 175.540 1.585 RESID 174 (I): CA 63.363 63.363 62.931 0.432 RESID 174 (I): CB 39.312 39.312 38.551 0.761 RESID 174 (I): H 8.319 8.319 7.810 0.509 RESID 175 (F): N 119.189 119.189 118.513 0.676 RESID 175 (F): C 179.928 179.928 173.551 6.377 RESID 175 (F): CA 55.478 55.478 57.076 -1.598 RESID 175 (F): CB 42.168 42.168 40.746 1.422 RESID 175 (F): H 8.502 8.502 7.561 0.941 RESID 176 (N): N 121.281 121.281 123.234 -1.953 RESID 176 (N): C 178.224 178.224 175.400 2.824 RESID 176 (N): CA 55.110 55.110 52.007 3.103 RESID 176 (N): H 7.144 7.144 7.872 -0.728 RESID 177 (T): N 121.163 121.163 120.623 0.540 RESID 177 (T): HA 5.213 5.213 4.192 1.021 RESID 177 (T): CA 66.827 66.827 62.441 4.386 RESID 177 (T): CB 73.361 73.361 69.225 4.136 RESID 177 (T): H 8.365 8.365 8.519 -0.154 RESID 178 (K): N 123.684 123.684 116.622 7.062 RESID 178 (K): HA 5.585 5.585 4.305 1.280 RESID 178 (K): C 177.062 177.062 175.273 1.789 RESID 178 (K): CA 62.518 62.518 57.087 5.431 RESID 178 (K): CB 32.334 32.334 30.287 2.047 RESID 178 (K): H 8.835 8.835 7.715 1.120 RESID 179 (D): N 123.297 123.297 120.843 2.454 RESID 179 (D): HA 4.717 4.717 4.509 0.208 RESID 179 (D): C 177.961 177.961 176.372 1.589 RESID 179 (D): CA 55.496 55.496 55.678 -0.182 RESID 179 (D): CB 42.182 42.182 40.833 1.349 RESID 179 (D): H 8.516 8.516 8.922 -0.406 RESID 180 (W): N 106.653 106.653 119.019 -12.366 RESID 180 (W): HA 4.410 4.410 4.718 -0.308 RESID 180 (W): CA 58.139 58.139 56.295 1.844 RESID 180 (W): CB 42.171 42.171 30.137 12.034 RESID 180 (W): H 8.328 8.328 7.791 0.537 RESID 181 (R): N 110.386 110.386 120.903 -10.517 RESID 181 (R): HA 4.540 4.540 3.790 0.750 RESID 181 (R): CA 62.958 62.958 55.601 7.357 RESID 181 (R): H 8.524 8.524 7.110 1.414 RESID 182 (L): N 118.093 118.093 122.331 -4.238 RESID 182 (L): C 173.981 173.981 175.604 -1.623 RESID 182 (L): CA 59.285 59.285 53.297 5.988 RESID 182 (L): CB 45.424 45.424 45.818 -0.394 RESID 182 (L): H 7.671 7.671 7.542 0.129 RESID 183 (T): N 106.754 106.754 114.813 -8.059 RESID 183 (T): HA 4.241 4.241 4.580 -0.339 RESID 183 (T): C 172.066 172.066 172.202 -0.136 RESID 183 (T): CA 58.065 58.065 62.080 -4.014 RESID 183 (T): CB 70.063 70.063 71.041 -0.978 RESID 183 (T): H 8.113 8.113 8.225 -0.112 RESID 184 (L): N 123.057 123.057 126.205 -3.148 RESID 184 (L): HA 5.413 5.413 4.684 0.729 RESID 184 (L): C 174.350 174.350 173.699 0.651 RESID 184 (L): CA 53.992 53.992 53.877 0.115 RESID 184 (L): CB 39.265 39.265 45.200 -5.935 RESID 184 (L): H 9.398 9.398 9.134 0.264 RESID 185 (Q): N 117.632 117.632 121.908 -4.276 RESID 185 (Q): HA 4.717 4.717 4.811 -0.094 RESID 185 (Q): CA 55.483 55.483 53.802 1.681 RESID 185 (Q): CB 30.669 30.669 32.967 -2.298 RESID 185 (Q): H 8.167 8.167 7.969 0.198 RESID 186 (K): HA 5.090 5.090 4.399 0.691 RESID 186 (K): C 175.550 175.550 173.774 1.776 RESID 186 (K): CA 63.594 63.594 55.959 7.635 RESID 186 (K): CB 34.457 34.457 34.393 0.064 RESID 186 (K): H 8.417 8.417 8.202 0.215 RESID 187 (E): N 118.780 118.780 119.483 -0.703 RESID 187 (E): HA 4.460 4.460 4.527 -0.067 RESID 187 (E): CA 58.148 58.148 55.893 2.255 RESID 187 (E): CB 34.281 34.281 32.158 2.123 RESID 187 (E): H 7.519 7.519 8.341 -0.822 RESID 188 (E): N 111.844 111.844 126.446 -14.602 RESID 188 (E): H 7.408 7.408 8.469 -1.061 RESID 189 (I): N 118.535 118.535 123.309 -4.774 RESID 189 (I): HA 4.534 4.534 4.700 -0.166 RESID 189 (I): C 176.173 176.173 174.973 1.200 RESID 189 (I): CA 57.599 57.599 59.906 -2.307 RESID 189 (I): CB 45.492 45.492 38.591 6.901 RESID 189 (I): H 7.324 7.324 7.870 -0.546 RESID 190 (T): N 104.686 104.686 122.787 -18.101 RESID 190 (T): HA 4.034 4.034 4.790 -0.756 RESID 190 (T): C 173.997 173.997 172.855 1.142 RESID 190 (T): CA 62.277 62.277 61.688 0.589 RESID 190 (T): CB 72.017 72.017 71.715 0.302 RESID 190 (T): H 6.776 6.776 9.121 -2.345 RESID 191 (I): N 128.396 128.396 127.143 1.253 RESID 191 (I): HA 5.032 5.032 4.226 0.806 RESID 191 (I): C 174.411 174.411 174.799 -0.388 RESID 191 (I): CA 59.216 59.216 59.754 -0.538 RESID 191 (I): CB 40.566 40.566 38.124 2.442 RESID 191 (I): H 9.473 9.473 9.158 0.315 RESID 192 (G): N 115.274 115.274 115.812 -0.538 RESID 192 (G): C 172.887 172.887 172.446 0.441 RESID 192 (G): CA 44.080 44.080 44.484 -0.404 RESID 192 (G): H 9.523 9.523 8.325 1.198 RESID 193 (V): N 122.189 122.189 117.137 5.052 RESID 193 (V): HA 5.010 5.010 4.659 0.351 RESID 193 (V): C 174.625 174.625 173.890 0.735 RESID 193 (V): CA 61.249 61.249 60.275 0.974 RESID 193 (V): CB 34.874 34.874 31.285 3.588 RESID 193 (V): H 8.716 8.716 7.749 0.967 RESID 194 (K): N 124.417 124.417 122.633 1.784 RESID 194 (K): HA 5.139 5.139 4.755 0.384 RESID 194 (K): C 174.921 174.921 174.710 0.211 RESID 194 (K): CA 53.674 53.674 55.569 -1.895 RESID 194 (K): CB 37.630 37.630 33.886 3.744 RESID 194 (K): H 8.227 8.227 7.868 0.359 RESID 195 (G): N 106.816 106.816 108.051 -1.235 RESID 195 (G): C 172.517 172.517 173.712 -1.195 RESID 195 (G): CA 46.547 46.547 44.205 2.342 RESID 195 (G): H 8.113 8.113 8.152 -0.039 RESID 196 (F): N 113.526 113.526 117.549 -4.023 RESID 196 (F): HA 4.777 4.777 4.212 0.565 RESID 196 (F): C 175.137 175.137 174.498 0.639 RESID 196 (F): CA 57.137 57.137 57.733 -0.596 RESID 196 (F): CB 41.190 41.190 37.867 3.323 RESID 196 (F): H 7.657 7.657 7.911 -0.254 RESID 197 (Q): N 122.439 122.439 122.918 -0.479 RESID 197 (Q): HA 4.164 4.164 4.409 -0.245 RESID 197 (Q): C 178.144 178.144 174.701 3.443 RESID 197 (Q): CA 58.311 58.311 57.102 1.209 RESID 197 (Q): CB 29.233 29.233 31.317 -2.084 RESID 197 (Q): H 8.346 8.346 8.925 -0.579 RESID 198 (V): N 118.821 118.821 116.285 2.536 RESID 198 (V): HA 3.867 3.867 4.409 -0.542 RESID 198 (V): C 175.200 175.200 175.419 -0.219 RESID 198 (V): CA 57.801 57.801 59.408 -1.607 RESID 198 (V): H 8.009 8.009 7.864 0.144 RESID 199 (V): N 109.916 109.916 121.582 -11.666 RESID 199 (V): HA 5.777 5.777 4.441 1.336 RESID 199 (V): C 175.785 175.785 176.218 -0.433 RESID 199 (V): CA 58.674 58.674 63.282 -4.608 RESID 199 (V): CB 36.651 36.651 31.034 5.617 RESID 199 (V): H 8.739 8.739 8.308 0.431 RESID 200 (T): N 116.695 116.695 122.459 -5.764 RESID 200 (T): HA 5.221 5.221 4.534 0.687 RESID 200 (T): CA 58.077 58.077 59.469 -1.392 RESID 200 (T): CB 72.487 72.487 70.233 2.254 RESID 200 (T): H 8.426 8.426 8.586 -0.160 RESID 201 (P): HA 4.159 4.159 4.712 -0.553 RESID 201 (P): C 177.755 177.755 177.535 0.220 RESID 201 (P): CA 63.880 63.880 63.135 0.745 RESID 201 (P): CB 32.499 32.499 31.053 1.446 RESID 202 (L): N 123.134 123.134 122.441 0.693 RESID 202 (L): HA 4.720 4.720 4.471 0.249 RESID 202 (L): C 177.622 177.622 176.812 0.810 RESID 202 (L): CA 55.446 55.446 54.248 1.198 RESID 202 (L): CB 41.032 41.032 39.427 1.605 RESID 202 (L): H 8.149 8.149 8.060 0.089 N HA C CA CB H RESID 3 (I): 0.226 0.230 -0.152 -2.486 -0.143 0.117 RESID 4 (E): 6.051 0.328 -0.924 -1.523 3.328 0.469 RESID 5 (I): 0.983 -0.128 3.458 0.141 -0.074 0.294 RESID 6 (Y): -9.556 -0.801 ----- 3.737 ----- -0.935 RESID 7 (P): ----- 0.151 -3.283 -8.408 2.901 ----- RESID 8 (D): -0.470 0.275 -0.530 -2.812 -1.047 -0.313 RESID 9 (D): 8.715 -0.184 1.711 2.002 -1.734 0.287 RESID 10 (G): 1.554 ----- 1.021 0.147 ----- 0.682 RESID 11 (N): 1.119 -0.428 0.981 0.818 -2.915 0.509 RESID 12 (T): 5.723 1.050 -3.716 -5.078 2.599 0.697 RESID 13 (L): -11.954 0.423 ----- 2.526 ----- -0.383 RESID 14 (P): ----- -0.305 -1.776 -4.552 4.092 ----- RESID 15 (Y): -2.735 0.603 -2.301 -1.504 0.613 0.375 RESID 16 (Q): 10.290 1.502 -0.432 3.537 0.721 -0.554 RESID 17 (V): 2.620 -0.558 -1.151 1.463 -0.131 0.204 RESID 18 (F): -0.347 0.098 2.545 -1.938 2.103 0.166 RESID 19 (L): -3.049 -0.198 0.768 3.471 1.947 -0.380 RESID 20 (N): 9.490 -0.079 -1.181 1.454 -1.083 -0.183 RESID 21 (L): 6.422 0.405 0.643 -0.200 -1.934 1.311 RESID 22 (E): 5.994 0.082 0.625 1.234 0.270 -0.499 RESID 23 (N): -1.589 0.023 0.941 -1.013 -1.652 0.275 RESID 24 (E): 0.671 -0.464 1.507 1.125 -1.880 -0.218 RESID 25 (H): 3.815 -0.368 1.725 2.764 -1.450 0.752 RESID 26 (Y): -4.021 0.335 -1.763 0.998 1.087 -0.839 RESID 27 (Y): 1.063 -0.171 1.208 3.130 0.668 -0.015 RESID 28 (A): 4.021 -0.462 3.131 3.576 -2.634 0.808 RESID 29 (Q): 0.641 -0.275 0.380 1.629 -0.747 0.157 RESID 30 (A): 2.289 -0.097 1.165 1.656 1.695 -0.060 RESID 31 (I): -1.938 -0.399 0.871 -1.592 -2.445 0.664 RESID 32 (Q): 2.721 -0.160 1.716 0.921 -0.699 0.100 RESID 33 (L): 9.654 -0.714 0.250 5.019 1.687 0.241 RESID 34 (A): -7.338 -0.958 1.148 -1.530 -0.903 -0.257 RESID 35 (Q): 0.217 -0.353 0.576 0.040 0.216 -0.216 RESID 36 (L): 2.940 -0.417 -0.915 0.972 -0.119 -0.074 RESID 37 (F): -9.090 0.458 -0.785 -2.729 -1.294 -2.452 RESID 38 (A): -0.048 -0.524 -0.115 1.874 1.796 -1.534 RESID 39 (H): -7.050 0.065 -0.343 -3.060 -4.136 1.192 RESID 40 (E): 5.818 0.262 -1.111 -1.660 -4.253 0.045 RESID 41 (V): -4.068 0.812 -0.663 -1.127 2.805 0.426 RESID 42 (D): -0.073 -0.491 -0.149 1.951 -2.293 0.991 RESID 43 (D): 1.627 0.015 0.603 -3.509 0.571 -0.359 RESID 44 (N): -0.022 0.343 -0.123 -1.880 0.191 0.645 RESID 45 (G): 3.599 ----- 1.015 0.844 ----- 0.259 RESID 46 (Q): 3.311 0.166 1.104 1.011 -0.411 0.422 RESID 47 (L): -7.784 0.867 -1.399 0.747 0.276 0.318 RESID 48 (D): 0.619 0.080 -0.130 -0.540 0.188 0.904 RESID 49 (L): -1.452 -0.291 1.021 1.817 1.508 0.127 RESID 50 (A): -1.450 -0.083 2.995 0.910 -1.469 -0.400 RESID 51 (K): 2.191 -0.524 1.601 2.337 -0.037 0.204 RESID 52 (A): -0.263 0.030 -0.546 1.982 -0.834 0.409 RESID 53 (L): 1.453 0.224 1.408 0.613 -0.296 0.959 RESID 54 (K): 0.863 -0.143 0.690 0.990 -0.165 -0.483 RESID 55 (K): -0.265 0.007 0.434 -1.000 -0.654 0.272 RESID 56 (A): -0.457 -0.370 0.143 0.634 -0.139 0.264 RESID 57 (Q): -2.352 -0.263 -0.021 0.529 0.416 0.553 RESID 58 (A): -1.383 -0.164 0.330 0.771 -0.376 -0.098 RESID 59 (Q): -0.039 0.354 ----- -2.878 -0.192 0.148 RESID 60 (P): ----- 0.240 0.293 -0.981 -0.075 ----- RESID 61 (D): -1.206 -0.010 -0.566 -1.464 -2.111 0.086 RESID 62 (L): -0.718 0.685 0.708 -0.656 0.369 -0.254 RESID 63 (A): 5.556 -0.231 0.798 0.800 -0.056 0.731 RESID 64 (I): 6.986 0.528 1.208 -1.223 0.850 0.552 RESID 65 (I): -2.297 0.228 -0.777 -1.012 1.442 0.588 RESID 66 (A): -1.065 -0.093 -0.213 0.901 1.026 -0.259 RESID 67 (T): 8.661 -0.378 3.519 -0.230 -5.862 -0.281 RESID 68 (N): 4.788 -0.963 2.794 3.296 2.579 -0.141 RESID 69 (N): -0.357 0.188 -0.984 1.215 -2.881 -0.648 RESID 70 (M): 5.534 -0.072 1.290 0.157 -0.438 0.242 RESID 71 (T): 3.406 0.520 0.324 0.902 1.860 -0.684 RESID 72 (L): 0.567 -0.098 -0.279 0.393 -0.072 0.661 RESID 73 (K): 1.656 0.787 -1.391 1.057 6.337 0.122 RESID 74 (K): 2.553 -0.286 -0.670 0.956 0.876 -0.529 RESID 75 (S): 1.359 0.438 1.207 -0.798 -1.938 -0.236 RESID 76 (F): -6.185 0.046 3.656 -0.753 1.716 -1.041 RESID 77 (S): -2.295 0.119 0.647 2.735 0.092 0.488 RESID 78 (T): -4.266 0.009 -1.088 -1.739 2.608 -0.505 RESID 79 (L): 0.296 0.609 0.095 0.888 0.708 -0.170 RESID 80 (S): -4.082 -0.066 -1.779 -4.471 -0.176 -0.613 RESID 81 (A): -1.148 0.219 -3.482 -0.198 2.955 1.158 RESID 82 (L): 4.915 0.924 -6.663 -6.395 1.683 1.516 RESID 83 (T): 11.121 0.056 1.003 -9.405 ----- 0.359 RESID 84 (T): -2.313 -0.109 -0.380 -0.072 -0.254 -0.000 RESID 85 (T): 2.661 -0.170 -0.240 1.823 -0.239 -0.353 RESID 86 (L): -2.521 0.046 0.404 1.343 ----- 0.209 RESID 87 (S): -0.295 0.327 0.799 -2.713 0.988 0.308 RESID 88 (E): -8.152 0.269 -1.479 -0.853 -1.094 0.585 RESID 89 (Q): 4.653 0.458 -1.447 -2.011 1.203 0.363 RESID 90 (L): -2.527 0.200 -0.276 -0.195 -0.491 0.055 RESID 91 (K): 3.511 0.374 -3.159 -1.378 2.353 0.539 RESID 92 (I): -0.436 0.200 0.251 2.236 12.293 -0.282 RESID 93 (E): -10.944 0.591 0.502 -1.344 -4.403 -1.475 RESID 94 (G): 3.506 ----- -0.954 0.502 ----- 0.684 RESID 95 (V): -2.623 0.296 1.587 1.403 2.238 0.289 RESID 96 (L): -3.385 0.273 -0.071 -0.717 -0.205 0.624 RESID 97 (G): 5.535 ----- -0.539 1.134 ----- 0.280 RESID 98 (I): -4.721 0.120 -0.272 -4.410 -1.567 0.403 RESID 99 (S): -4.875 -0.228 -0.837 0.714 -0.192 0.334 RESID 100 (Q): -2.955 0.027 0.390 -2.127 2.160 -0.094 RESID 101 (D): -7.232 -0.855 3.589 1.806 -2.410 -0.057 RESID 102 (T): 6.699 0.462 1.578 -3.279 -3.362 -0.653 RESID 103 (Y): 2.908 -0.164 -1.075 -2.751 0.083 0.433 RESID 104 (I): 5.579 0.092 -3.586 -2.137 4.046 0.567 RESID 105 (Q): 3.243 ----- 3.539 -1.242 0.693 -1.234 RESID 106 (N): 0.831 -0.396 1.571 2.967 3.345 -0.754 RESID 107 (I): -3.722 -0.443 -0.437 0.874 -4.723 0.636 RESID 108 (L): 1.543 0.354 -2.872 -0.193 0.626 0.025 RESID 109 (S): 14.687 0.371 1.484 -3.531 1.545 0.296 RESID 110 (H): 0.208 -0.191 -3.521 ----- ----- 0.728 RESID 111 (A): 0.795 -0.070 -3.500 1.071 0.196 0.590 RESID 112 (F): 6.368 ----- 2.313 1.138 2.687 0.691 RESID 113 (C): 1.736 -0.138 4.480 -5.062 3.115 0.782 RESID 114 (D): -3.306 0.129 2.696 -1.784 ----- -0.595 RESID 115 (L): -2.365 0.033 ----- 1.494 -4.597 -0.129 RESID 116 (E): ----- -0.108 1.528 2.068 -5.401 ----- RESID 117 (T): 1.947 -0.318 ----- 4.314 0.317 0.516 RESID 119 (K): ----- ----- 0.015 -1.461 ----- ----- RESID 120 (D): -4.737 0.534 -1.694 -3.355 ----- 0.318 RESID 121 (K): 6.906 1.276 ----- 5.545 ----- 1.434 RESID 122 (P): ----- ----- -1.793 3.797 -3.998 ----- RESID 123 (W): 1.584 0.409 ----- -2.778 4.160 0.726 RESID 124 (F): ----- ----- -0.304 3.135 0.210 ----- RESID 125 (H): -1.967 -0.233 2.126 -0.794 0.559 0.332 RESID 126 (I): -2.244 0.361 0.304 1.121 2.055 1.307 RESID 127 (N): 5.504 -0.113 -0.696 1.129 -2.332 0.556 RESID 128 (A): 1.464 0.400 0.371 -0.468 1.021 -0.064 RESID 129 (Q): 4.739 -0.047 ----- 0.543 -1.530 0.597 RESID 130 (P): ----- ----- 0.946 -0.369 -0.042 ----- RESID 131 (D): -4.557 -0.002 0.322 -0.574 -1.206 0.016 RESID 132 (A): 0.586 0.075 1.605 0.228 1.254 -0.190 RESID 133 (G): 1.409 ----- 1.672 -0.548 ----- -0.147 RESID 134 (H): 2.287 -0.182 1.766 1.199 -1.416 0.260 RESID 135 (S): -0.761 0.187 1.537 3.063 -1.748 0.642 RESID 136 (V): 3.291 0.012 1.387 0.862 ----- 0.105 RESID 137 (T): 2.563 -1.007 -1.491 2.589 -2.763 1.020 RESID 138 (S): -7.266 0.575 -0.392 -0.642 1.629 0.731 RESID 139 (Y): 1.591 0.761 2.880 0.119 -2.505 1.333 RESID 140 (S): -6.172 -0.267 6.305 1.213 2.147 0.346 RESID 141 (Y): 2.927 -0.688 1.338 -1.742 3.700 1.651 RESID 142 (S): 5.173 -0.500 3.832 4.232 1.262 -0.358 RESID 143 (L): -1.315 -0.303 2.647 1.855 -2.536 0.372 RESID 144 (F): -5.219 -0.640 1.602 1.519 3.912 -0.183 RESID 145 (I): -7.682 -1.351 9.911 4.072 -3.753 -1.286 RESID 146 (V): 1.288 0.510 1.508 -1.888 -1.199 1.304 RESID 147 (S): 4.573 0.036 4.595 2.747 1.294 -0.308 RESID 148 (Q): -3.345 0.527 -0.567 1.532 -1.180 0.694 RESID 149 (G): 4.014 ----- 0.018 2.254 ----- -0.395 RESID 150 (E): -1.011 0.573 2.441 2.272 -0.213 0.877 RESID 151 (E): -4.993 -0.011 0.277 -0.614 0.362 0.815 RESID 152 (T): -4.296 -0.210 1.841 -0.057 -1.105 0.031 RESID 153 (G): 2.068 ----- 0.811 2.649 ----- 0.017 RESID 154 (A): 7.910 -0.067 0.347 0.947 -2.552 0.981 RESID 155 (M): 4.574 -0.085 0.336 -1.721 -1.538 -0.677 RESID 156 (M): 1.086 -0.330 0.213 -1.083 -1.213 0.908 RESID 157 (A): -0.994 0.986 0.772 -1.514 2.623 0.030 RESID 158 (A): -4.523 0.856 -2.141 0.115 3.554 0.067 RESID 159 (G): 8.998 ----- ----- -0.111 ----- -0.796 RESID 160 (P): ----- -0.286 -1.819 1.615 2.440 ----- RESID 161 (L): -9.032 0.193 ----- -1.475 -4.806 -1.800 RESID 162 (I): -1.733 0.319 3.174 1.209 0.425 -0.226 RESID 163 (I): 2.689 0.661 0.657 1.046 0.333 1.496 RESID 164 (T): 1.903 0.918 ----- 0.370 0.986 1.724 RESID 165 (V): -7.834 0.746 -0.173 0.033 2.950 0.611 RESID 166 (T): -1.751 0.644 ----- -2.359 -3.612 0.571 RESID 167 (P): ----- -0.158 0.487 -5.699 1.050 ----- RESID 168 (N): 2.771 -0.177 -0.191 2.382 -1.054 -0.410 RESID 169 (T): -2.094 0.030 -1.115 -2.501 0.665 0.064 RESID 170 (A): -4.168 0.092 0.757 -0.848 -0.774 -0.234 RESID 171 (I): 3.660 0.340 -0.029 3.568 6.232 0.266 RESID 172 (S): -5.852 0.890 2.920 0.536 1.916 -0.828 RESID 173 (D): -1.613 0.088 0.917 -1.180 -0.491 1.069 RESID 174 (I): -2.814 0.329 1.585 0.432 0.761 0.509 RESID 175 (F): 0.676 ----- 6.377 -1.598 1.422 0.941 RESID 176 (N): -1.953 ----- 2.824 3.103 ----- -0.728 RESID 177 (T): 0.540 1.021 ----- 4.386 4.136 -0.154 RESID 178 (K): 7.062 1.280 1.789 5.431 2.047 1.120 RESID 179 (D): 2.454 0.208 1.589 -0.182 1.349 -0.406 RESID 180 (W): -12.366 -0.308 ----- 1.844 12.034 0.537 RESID 181 (R): -10.517 0.750 ----- 7.357 ----- 1.414 RESID 182 (L): -4.238 ----- -1.623 5.988 -0.394 0.129 RESID 183 (T): -8.059 -0.339 -0.136 -4.014 -0.978 -0.112 RESID 184 (L): -3.148 0.729 0.651 0.115 -5.935 0.264 RESID 185 (Q): -4.276 -0.094 ----- 1.681 -2.298 0.198 RESID 186 (K): ----- 0.691 1.776 7.635 0.064 0.215 RESID 187 (E): -0.703 -0.067 ----- 2.255 2.123 -0.822 RESID 188 (E): -14.602 ----- ----- ----- ----- -1.061 RESID 189 (I): -4.774 -0.166 1.200 -2.307 6.901 -0.546 RESID 190 (T): -18.101 -0.756 1.142 0.589 0.302 -2.345 RESID 191 (I): 1.253 0.806 -0.388 -0.538 2.442 0.315 RESID 192 (G): -0.538 ----- 0.441 -0.404 ----- 1.198 RESID 193 (V): 5.052 0.351 0.735 0.974 3.588 0.967 RESID 194 (K): 1.784 0.384 0.211 -1.895 3.744 0.359 RESID 195 (G): -1.235 ----- -1.195 2.342 ----- -0.039 RESID 196 (F): -4.023 0.565 0.639 -0.596 3.323 -0.254 RESID 197 (Q): -0.479 -0.245 3.443 1.209 -2.084 -0.579 RESID 198 (V): 2.536 -0.542 -0.219 -1.607 ----- 0.144 RESID 199 (V): -11.666 1.336 -0.433 -4.608 5.617 0.431 RESID 200 (T): -5.764 0.687 ----- -1.392 2.254 -0.160 RESID 201 (P): ----- -0.553 0.220 0.745 1.446 ----- RESID 202 (L): 0.693 0.249 0.810 1.198 1.605 0.089 DATA CS_STAT_INFO N RMS: 4.994 ppm Count: 188 Average Difference: 0.208 +/- 5.003 ppm DATA CS_STAT_INFO HA RMS: 0.489 ppm Count: 200 Average Difference: -0.090 +/- 0.482 ppm DATA CS_STAT_INFO C RMS: 1.968 ppm Count: 181 Average Difference: -0.490 +/- 1.911 ppm DATA CS_STAT_INFO CA RMS: 2.483 ppm Count: 198 Average Difference: -0.179 +/- 2.483 ppm DATA CS_STAT_INFO CB RMS: 2.647 ppm Count: 176 Average Difference: -0.348 +/- 2.631 ppm DATA CS_STAT_INFO HN RMS: 0.694 ppm Count: 189 Average Difference: -0.148 +/- 0.680 ppm