For BMRB entry 18466: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 502 (M): C 175.880 175.880 176.825 -0.945 RESID 502 (M): CA 55.950 55.950 55.999 -0.049 RESID 502 (M): CB 34.203 34.203 33.558 0.645 RESID 503 (G): N 111.090 111.090 105.485 5.605 RESID 503 (G): C 174.009 174.009 172.668 1.341 RESID 503 (G): CA 44.477 44.477 45.414 -0.937 RESID 503 (G): H 8.375 8.375 7.807 0.568 RESID 504 (T): N 111.543 111.543 114.226 -2.683 RESID 504 (T): HA 4.437 4.437 4.576 -0.139 RESID 504 (T): C 176.361 176.361 176.468 -0.107 RESID 504 (T): CA 61.972 61.972 61.089 0.883 RESID 504 (T): CB 73.041 73.041 70.246 2.795 RESID 504 (T): H 9.227 9.227 7.999 1.228 RESID 505 (V): N 118.236 118.236 117.532 0.704 RESID 505 (V): HA 3.253 3.253 3.753 -0.500 RESID 505 (V): C 177.287 177.287 177.496 -0.209 RESID 505 (V): CA 67.124 67.124 65.981 1.143 RESID 505 (V): CB 31.497 31.497 31.289 0.208 RESID 505 (V): H 9.896 9.896 8.684 1.212 RESID 506 (M): N 114.146 114.146 118.024 -3.878 RESID 506 (M): HA 4.358 4.358 4.115 0.243 RESID 506 (M): C 178.126 178.126 178.357 -0.231 RESID 506 (M): CA 56.050 56.050 57.151 -1.101 RESID 506 (M): CB 30.608 30.608 30.827 -0.219 RESID 506 (M): H 6.970 6.970 8.161 -1.191 RESID 507 (D): N 120.413 120.413 120.113 0.300 RESID 507 (D): HA 4.253 4.253 4.456 -0.203 RESID 507 (D): C 179.824 179.824 178.842 0.982 RESID 507 (D): CA 58.147 58.147 57.244 0.903 RESID 507 (D): CB 40.478 40.478 40.925 -0.447 RESID 507 (D): H 7.433 7.433 7.623 -0.190 RESID 508 (V): N 121.366 121.366 119.862 1.504 RESID 508 (V): HA 3.565 3.565 3.698 -0.133 RESID 508 (V): C 179.112 179.112 178.022 1.090 RESID 508 (V): CA 66.149 66.149 65.965 0.185 RESID 508 (V): CB 31.570 31.570 31.984 -0.414 RESID 508 (V): H 8.157 8.157 7.344 0.813 RESID 509 (L): N 117.252 117.252 118.335 -1.083 RESID 509 (L): HA 4.022 4.022 4.412 -0.390 RESID 509 (L): C 179.092 179.092 178.235 0.857 RESID 509 (L): CA 57.344 57.344 57.879 -0.535 RESID 509 (L): CB 41.922 41.922 41.625 0.297 RESID 509 (L): H 7.859 7.859 8.024 -0.165 RESID 510 (K): N 114.815 114.815 114.322 0.493 RESID 510 (K): HA 3.954 3.954 4.316 -0.362 RESID 510 (K): C 178.026 178.026 177.947 0.079 RESID 510 (K): CA 59.144 59.144 57.345 1.799 RESID 510 (K): CB 32.697 32.697 32.478 0.219 RESID 510 (K): H 8.376 8.376 7.526 0.850 RESID 511 (G): N 104.635 104.635 107.537 -2.902 RESID 511 (G): C 172.558 172.558 173.823 -1.265 RESID 511 (G): CA 45.505 45.505 44.747 0.758 RESID 511 (G): H 7.593 7.593 7.508 0.085 RESID 512 (D): N 120.111 120.111 119.349 0.762 RESID 512 (D): HA 4.995 4.995 4.601 0.394 RESID 512 (D): CA 52.583 52.583 53.072 -0.489 RESID 512 (D): CB 43.957 43.957 42.538 1.419 RESID 512 (D): H 7.065 7.065 7.194 -0.129 RESID 513 (N): HA 4.448 4.448 4.498 -0.050 RESID 513 (N): C 176.736 176.736 176.567 0.169 RESID 513 (N): CA 55.892 55.892 55.575 0.317 RESID 513 (N): CB 38.085 38.085 38.671 -0.586 RESID 514 (R): N 118.917 118.917 118.059 0.858 RESID 514 (R): HA 4.169 4.169 4.494 -0.325 RESID 514 (R): C 176.145 176.145 177.024 -0.879 RESID 514 (R): CA 58.062 58.062 57.959 0.103 RESID 514 (R): CB 30.666 30.666 30.570 0.097 RESID 514 (R): H 8.581 8.581 8.444 0.137 RESID 515 (F): N 113.226 113.226 116.276 -3.050 RESID 515 (F): HA 5.779 5.779 4.779 1.000 RESID 515 (F): C 176.587 176.587 177.645 -1.058 RESID 515 (F): CA 56.064 56.064 56.160 -0.096 RESID 515 (F): CB 38.571 38.571 38.204 0.367 RESID 515 (F): H 7.600 7.600 7.507 0.093 RESID 516 (S): N 116.620 116.620 116.796 -0.176 RESID 516 (S): HA 4.049 4.049 4.211 -0.162 RESID 516 (S): C 178.564 178.564 176.443 2.121 RESID 516 (S): CA 62.683 62.683 61.825 0.858 RESID 516 (S): CB 62.150 62.150 62.881 -0.731 RESID 516 (S): H 7.532 7.532 7.899 -0.367 RESID 517 (M): N 124.356 124.356 119.481 4.875 RESID 517 (M): HA 3.991 3.991 4.093 -0.102 RESID 517 (M): C 178.066 178.066 177.969 0.097 RESID 517 (M): CA 59.462 59.462 57.837 1.625 RESID 517 (M): CB 31.596 31.596 31.656 -0.060 RESID 517 (M): H 9.291 9.291 7.776 1.515 RESID 518 (L): N 123.835 123.835 120.738 3.097 RESID 518 (L): HA 3.921 3.921 4.173 -0.252 RESID 518 (L): C 178.217 178.217 178.323 -0.106 RESID 518 (L): CA 58.140 58.140 58.140 -0.000 RESID 518 (L): CB 41.332 41.332 41.507 -0.175 RESID 518 (L): H 8.615 8.615 7.634 0.981 RESID 519 (V): N 118.876 118.876 119.765 -0.889 RESID 519 (V): HA 3.305 3.305 3.583 -0.278 RESID 519 (V): C 178.174 178.174 177.853 0.321 RESID 519 (V): CA 67.850 67.850 67.260 0.590 RESID 519 (V): CB 31.701 31.701 30.951 0.750 RESID 519 (V): H 9.059 9.059 8.284 0.775 RESID 520 (A): N 122.184 122.184 121.575 0.609 RESID 520 (A): HA 4.156 4.156 4.034 0.122 RESID 520 (A): C 180.310 180.310 179.298 1.012 RESID 520 (A): CA 55.066 55.066 55.109 -0.043 RESID 520 (A): CB 17.806 17.806 17.824 -0.018 RESID 520 (A): H 7.482 7.482 7.634 -0.152 RESID 521 (A): N 123.379 123.379 122.252 1.127 RESID 521 (A): HA 4.102 4.102 4.023 0.079 RESID 521 (A): C 178.705 178.705 179.584 -0.879 RESID 521 (A): CA 54.908 54.908 54.928 -0.020 RESID 521 (A): CB 17.871 17.871 18.322 -0.451 RESID 521 (A): H 8.286 8.286 7.748 0.538 RESID 522 (I): N 120.263 120.263 119.061 1.202 RESID 522 (I): HA 3.304 3.304 3.473 -0.169 RESID 522 (I): C 178.025 178.025 178.346 -0.321 RESID 522 (I): CA 65.979 65.979 65.629 0.350 RESID 522 (I): CB 38.367 38.367 37.685 0.682 RESID 522 (I): H 8.900 8.900 8.674 0.226 RESID 523 (Q): N 118.959 118.959 118.547 0.412 RESID 523 (Q): HA 4.188 4.188 4.052 0.136 RESID 523 (Q): C 180.253 180.253 179.047 1.206 RESID 523 (Q): CA 58.593 58.593 58.543 0.050 RESID 523 (Q): CB 27.632 27.632 28.712 -1.081 RESID 523 (Q): H 7.898 7.898 8.291 -0.393 RESID 524 (S): N 118.150 118.150 114.980 3.170 RESID 524 (S): HA 4.188 4.188 4.254 -0.066 RESID 524 (S): C 175.635 175.635 175.717 -0.082 RESID 524 (S): CA 61.732 61.732 60.612 1.120 RESID 524 (S): CB 63.140 63.140 63.224 -0.084 RESID 524 (S): H 8.405 8.405 8.088 0.317 RESID 525 (A): N 119.360 119.360 119.937 -0.577 RESID 525 (A): HA 4.368 4.368 4.599 -0.232 RESID 525 (A): C 176.960 176.960 177.472 -0.512 RESID 525 (A): CA 52.156 52.156 52.681 -0.525 RESID 525 (A): CB 19.947 19.947 20.153 -0.206 RESID 525 (A): H 8.277 8.277 7.912 0.365 RESID 526 (G): N 105.968 105.968 105.860 0.108 RESID 526 (G): C 176.602 176.602 175.250 1.352 RESID 526 (G): CA 46.475 46.475 45.060 1.415 RESID 526 (G): H 7.789 7.789 7.843 -0.054 RESID 527 (L): N 118.466 118.466 118.609 -0.143 RESID 527 (L): HA 4.453 4.453 4.584 -0.131 RESID 527 (L): C 175.805 175.805 178.238 -2.433 RESID 527 (L): CA 54.816 54.816 54.753 0.063 RESID 527 (L): CB 45.181 45.181 40.834 4.348 RESID 527 (L): H 8.088 8.088 8.287 -0.199 RESID 528 (T): N 118.037 118.037 115.505 2.532 RESID 528 (T): HA 3.539 3.539 3.906 -0.367 RESID 528 (T): C 175.526 175.526 175.683 -0.157 RESID 528 (T): CA 66.828 66.828 66.516 0.312 RESID 528 (T): CB 68.754 68.754 68.376 0.378 RESID 528 (T): H 7.593 7.593 7.851 -0.258 RESID 529 (E): N 117.711 117.711 119.302 -1.591 RESID 529 (E): HA 3.972 3.972 4.123 -0.151 RESID 529 (E): C 179.395 179.395 177.705 1.690 RESID 529 (E): CA 59.788 59.788 58.632 1.156 RESID 529 (E): CB 28.458 28.458 28.964 -0.506 RESID 529 (E): H 8.304 8.304 8.433 -0.129 RESID 530 (T): N 116.155 116.155 114.857 1.298 RESID 530 (T): HA 3.756 3.756 4.044 -0.288 RESID 530 (T): C 175.838 175.838 175.967 -0.129 RESID 530 (T): CA 67.156 67.156 65.921 1.235 RESID 530 (T): CB 69.159 69.159 69.189 -0.031 RESID 530 (T): H 7.692 7.692 7.902 -0.210 RESID 531 (L): N 116.655 116.655 118.964 -2.309 RESID 531 (L): HA 3.921 3.921 3.963 -0.042 RESID 531 (L): C 176.177 176.177 177.787 -1.610 RESID 531 (L): CA 55.553 55.553 54.556 0.997 RESID 531 (L): CB 41.533 41.533 39.689 1.844 RESID 531 (L): H 7.103 7.103 7.402 -0.299 RESID 532 (N): N 118.711 118.711 116.840 1.871 RESID 532 (N): HA 4.976 4.976 4.551 0.425 RESID 532 (N): C 174.819 174.819 174.831 -0.012 RESID 532 (N): CA 52.121 52.121 53.698 -1.577 RESID 532 (N): CB 40.989 40.989 39.113 1.876 RESID 532 (N): H 7.735 7.735 7.673 0.062 RESID 533 (R): N 119.777 119.777 119.583 0.194 RESID 533 (R): HA 4.529 4.529 4.618 -0.089 RESID 533 (R): C 175.340 175.340 175.079 0.261 RESID 533 (R): CA 55.624 55.624 53.815 1.809 RESID 533 (R): CB 32.805 32.805 31.844 0.961 RESID 533 (R): H 7.287 7.287 7.332 -0.045 RESID 534 (E): N 120.198 120.198 120.721 -0.523 RESID 534 (E): HA 4.235 4.235 4.372 -0.137 RESID 534 (E): C 176.305 176.305 176.286 0.019 RESID 534 (E): CA 57.738 57.738 56.546 1.192 RESID 534 (E): CB 29.694 29.694 30.724 -1.030 RESID 534 (E): H 8.517 8.517 8.506 0.011 RESID 535 (G): N 111.018 111.018 108.911 2.107 RESID 535 (G): C 170.570 170.570 172.290 -1.720 RESID 535 (G): CA 44.825 44.825 44.864 -0.039 RESID 535 (G): H 7.955 7.955 8.363 -0.408 RESID 536 (V): N 114.867 114.867 119.503 -4.636 RESID 536 (V): HA 4.128 4.128 4.602 -0.474 RESID 536 (V): C 173.020 173.020 173.637 -0.617 RESID 536 (V): CA 59.407 59.407 60.406 -0.998 RESID 536 (V): CB 33.682 33.682 33.619 0.063 RESID 536 (V): H 7.198 7.198 7.833 -0.635 RESID 537 (Y): N 117.363 117.363 122.187 -4.824 RESID 537 (Y): HA 5.199 5.199 4.966 0.233 RESID 537 (Y): C 176.278 176.278 174.764 1.514 RESID 537 (Y): CA 56.770 56.770 57.218 -0.448 RESID 537 (Y): CB 42.544 42.544 42.934 -0.390 RESID 537 (Y): H 7.507 7.507 8.372 -0.865 RESID 538 (T): N 117.120 117.120 118.858 -1.738 RESID 538 (T): HA 4.781 4.781 4.746 0.035 RESID 538 (T): C 173.406 173.406 173.408 -0.002 RESID 538 (T): CA 62.197 62.197 62.001 0.196 RESID 538 (T): CB 70.922 70.922 69.445 1.477 RESID 538 (T): H 7.906 7.906 8.975 -1.069 RESID 539 (V): N 126.768 126.768 127.061 -0.293 RESID 539 (V): HA 4.603 4.603 4.444 0.159 RESID 539 (V): C 174.038 174.038 174.203 -0.165 RESID 539 (V): CA 61.168 61.168 61.343 -0.175 RESID 539 (V): CB 33.995 33.995 33.059 0.936 RESID 539 (V): H 9.154 9.154 8.911 0.243 RESID 540 (F): N 128.517 128.517 127.416 1.101 RESID 540 (F): HA 5.331 5.331 5.119 0.212 RESID 540 (F): C 173.429 173.429 175.129 -1.700 RESID 540 (F): CA 57.682 57.682 56.605 1.077 RESID 540 (F): CB 38.449 38.449 39.864 -1.415 RESID 540 (F): H 9.087 9.087 8.751 0.336 RESID 541 (A): N 125.981 125.981 129.710 -3.729 RESID 541 (A): HA 4.583 4.583 4.696 -0.113 RESID 541 (A): CA 48.996 48.996 49.059 -0.063 RESID 541 (A): CB 23.007 23.007 18.963 4.043 RESID 541 (A): H 8.666 8.666 8.349 0.317 RESID 542 (P): HA 5.017 5.017 5.326 -0.309 RESID 542 (P): C 177.809 177.809 177.242 0.567 RESID 542 (P): CA 61.079 61.079 62.254 -1.175 RESID 542 (P): CB 31.835 31.835 31.948 -0.113 RESID 543 (T): N 112.053 112.053 115.170 -3.117 RESID 543 (T): HA 4.464 4.464 4.681 -0.217 RESID 543 (T): C 176.413 176.413 176.042 0.371 RESID 543 (T): CA 60.762 60.762 59.557 1.205 RESID 543 (T): CB 71.542 71.542 70.583 0.959 RESID 543 (T): H 7.731 7.731 8.460 -0.729 RESID 544 (N): N 119.183 119.183 118.706 0.477 RESID 544 (N): HA 4.700 4.700 4.485 0.215 RESID 544 (N): C 178.324 178.324 177.609 0.715 RESID 544 (N): CA 56.306 56.306 57.384 -1.078 RESID 544 (N): CB 37.206 37.206 37.915 -0.709 RESID 544 (N): H 8.883 8.883 9.056 -0.173 RESID 545 (E): N 118.549 118.549 119.959 -1.410 RESID 545 (E): C 178.200 178.200 178.165 0.035 RESID 545 (E): CA 59.936 59.936 59.423 0.513 RESID 545 (E): CB 29.347 29.347 28.717 0.630 RESID 545 (E): H 8.283 8.283 8.865 -0.582 RESID 546 (A): N 122.120 122.120 122.008 0.112 RESID 546 (A): HA 4.044 4.044 4.142 -0.098 RESID 546 (A): C 180.432 180.432 179.429 1.003 RESID 546 (A): CA 55.069 55.069 54.556 0.513 RESID 546 (A): CB 19.593 19.593 18.371 1.222 RESID 546 (A): H 7.485 7.485 7.512 -0.027 RESID 547 (F): N 115.213 115.213 116.574 -1.361 RESID 547 (F): HA 4.046 4.046 4.326 -0.280 RESID 547 (F): C 179.098 179.098 177.164 1.934 RESID 547 (F): CA 62.105 62.105 61.450 0.655 RESID 547 (F): CB 39.759 39.759 38.828 0.931 RESID 547 (F): H 7.363 7.363 7.486 -0.123 RESID 548 (R): N 118.451 118.451 119.384 -0.933 RESID 548 (R): HA 3.989 3.989 4.131 -0.142 RESID 548 (R): C 176.382 176.382 177.594 -1.212 RESID 548 (R): CA 58.915 58.915 57.262 1.653 RESID 548 (R): CB 30.150 30.150 30.522 -0.372 RESID 548 (R): H 8.266 8.266 8.082 0.184 RESID 549 (A): N 118.978 118.978 121.227 -2.249 RESID 549 (A): HA 4.279 4.279 4.214 0.065 RESID 549 (A): C 178.745 178.745 178.074 0.671 RESID 549 (A): CA 52.652 52.652 52.742 -0.090 RESID 549 (A): CB 18.947 18.947 18.672 0.275 RESID 549 (A): H 7.416 7.416 7.797 -0.381 RESID 550 (L): N 119.842 119.842 121.782 -1.940 RESID 550 (L): HA 4.531 4.531 4.325 0.206 RESID 550 (L): CA 53.313 53.313 53.493 -0.180 RESID 550 (L): CB 42.418 42.418 42.035 0.383 RESID 550 (L): H 7.138 7.138 7.261 -0.123 RESID 551 (P): HA 4.789 4.789 4.656 0.133 RESID 551 (P): CA 61.784 61.784 62.216 -0.432 RESID 551 (P): CB 31.342 31.342 31.293 0.049 RESID 552 (P): HA 4.115 4.115 4.165 -0.050 RESID 552 (P): CA 66.346 66.346 65.990 0.356 RESID 552 (P): CB 33.383 33.383 31.905 1.478 RESID 553 (R): C 179.024 179.024 178.923 0.101 RESID 553 (R): CA 59.454 59.454 58.785 0.669 RESID 553 (R): CB 29.694 29.694 29.115 0.579 RESID 554 (E): N 119.712 119.712 119.725 -0.013 RESID 554 (E): HA 4.366 4.366 3.999 0.367 RESID 554 (E): C 178.437 178.437 178.632 -0.195 RESID 554 (E): CA 58.362 58.362 60.015 -1.653 RESID 554 (E): CB 29.727 29.727 29.367 0.360 RESID 554 (E): H 7.526 7.526 8.635 -1.109 RESID 555 (R): N 120.112 120.112 118.635 1.477 RESID 555 (R): HA 3.845 3.845 4.144 -0.299 RESID 555 (R): C 177.902 177.902 178.796 -0.894 RESID 555 (R): CA 60.362 60.362 59.144 1.218 RESID 555 (R): CB 30.295 30.295 29.955 0.340 RESID 555 (R): H 8.452 8.452 8.650 -0.198 RESID 556 (S): N 111.829 111.829 115.373 -3.544 RESID 556 (S): HA 4.138 4.138 4.287 -0.149 RESID 556 (S): C 177.151 177.151 175.690 1.461 RESID 556 (S): CA 61.661 61.661 60.651 1.010 RESID 556 (S): CB 62.874 62.874 63.047 -0.173 RESID 556 (S): H 8.200 8.200 8.008 0.192 RESID 557 (R): N 122.459 122.459 121.340 1.119 RESID 557 (R): HA 4.068 4.068 4.208 -0.140 RESID 557 (R): C 178.190 178.190 179.068 -0.878 RESID 557 (R): CA 59.121 59.121 57.937 1.184 RESID 557 (R): CB 30.508 30.508 29.670 0.838 RESID 557 (R): H 7.589 7.589 7.279 0.310 RESID 558 (L): N 117.826 117.826 121.463 -3.637 RESID 558 (L): HA 4.109 4.109 4.149 -0.040 RESID 558 (L): C 177.217 177.217 178.659 -1.442 RESID 558 (L): CA 57.778 57.778 58.053 -0.275 RESID 558 (L): CB 42.428 42.428 41.836 0.592 RESID 558 (L): H 8.034 8.034 8.659 -0.625 RESID 559 (L): N 112.187 112.187 116.783 -4.596 RESID 559 (L): HA 4.211 4.211 4.296 -0.085 RESID 559 (L): C 179.037 179.037 178.176 0.861 RESID 559 (L): CA 56.250 56.250 55.709 0.541 RESID 559 (L): CB 41.186 41.186 41.325 -0.139 RESID 559 (L): H 7.844 7.844 7.766 0.078 RESID 560 (G): N 104.550 104.550 106.472 -1.922 RESID 560 (G): C 173.292 173.292 173.502 -0.210 RESID 560 (G): CA 45.525 45.525 44.822 0.703 RESID 560 (G): H 7.565 7.565 7.664 -0.099 RESID 561 (D): N 120.720 120.720 120.159 0.561 RESID 561 (D): HA 4.896 4.896 4.853 0.043 RESID 561 (D): C 174.791 174.791 175.790 -0.999 RESID 561 (D): CA 52.557 52.557 53.103 -0.546 RESID 561 (D): CB 42.146 42.146 43.282 -1.136 RESID 561 (D): H 7.255 7.255 7.525 -0.270 RESID 562 (A): N 126.814 126.814 128.976 -2.162 RESID 562 (A): HA 4.041 4.041 4.082 -0.041 RESID 562 (A): C 180.100 180.100 178.950 1.150 RESID 562 (A): CA 55.682 55.682 54.943 0.739 RESID 562 (A): CB 18.903 18.903 18.874 0.029 RESID 562 (A): H 8.674 8.674 8.877 -0.203 RESID 563 (K): N 118.169 118.169 118.019 0.150 RESID 563 (K): HA 4.157 4.157 4.189 -0.032 RESID 563 (K): C 179.513 179.513 179.076 0.437 RESID 563 (K): CA 59.404 59.404 58.437 0.967 RESID 563 (K): CB 31.966 31.966 32.005 -0.040 RESID 563 (K): H 8.143 8.143 8.193 -0.050 RESID 564 (E): N 121.540 121.540 120.707 0.833 RESID 564 (E): HA 4.265 4.265 4.086 0.179 RESID 564 (E): C 179.400 179.400 179.222 0.178 RESID 564 (E): CA 58.381 58.381 59.226 -0.845 RESID 564 (E): CB 29.262 29.262 29.556 -0.294 RESID 564 (E): H 7.812 7.812 8.453 -0.641 RESID 565 (L): N 120.816 120.816 120.255 0.561 RESID 565 (L): HA 4.114 4.114 4.021 0.093 RESID 565 (L): C 178.632 178.632 178.764 -0.132 RESID 565 (L): CA 58.006 58.006 57.839 0.167 RESID 565 (L): CB 41.401 41.401 41.759 -0.358 RESID 565 (L): H 8.757 8.757 8.109 0.648 RESID 566 (A): N 118.909 118.909 120.871 -1.962 RESID 566 (A): HA 3.916 3.916 3.878 0.038 RESID 566 (A): C 178.874 178.874 179.218 -0.344 RESID 566 (A): CA 55.967 55.967 55.341 0.626 RESID 566 (A): CB 18.119 18.119 18.074 0.045 RESID 566 (A): H 8.058 8.058 8.122 -0.064 RESID 567 (N): N 115.314 115.314 117.228 -1.914 RESID 567 (N): HA 4.442 4.442 4.505 -0.063 RESID 567 (N): C 176.598 176.598 177.783 -1.185 RESID 567 (N): CA 57.146 57.146 56.263 0.883 RESID 567 (N): CB 39.032 39.032 38.839 0.193 RESID 567 (N): H 7.478 7.478 7.844 -0.366 RESID 568 (I): N 117.111 117.111 119.778 -2.667 RESID 568 (I): HA 3.996 3.996 3.964 0.032 RESID 568 (I): C 179.707 179.707 178.249 1.458 RESID 568 (I): CA 63.604 63.604 62.883 0.721 RESID 568 (I): CB 37.428 37.428 37.041 0.387 RESID 568 (I): H 8.027 8.027 7.529 0.498 RESID 569 (L): N 121.388 121.388 121.516 -0.128 RESID 569 (L): HA 4.100 4.100 4.172 -0.072 RESID 569 (L): C 179.729 179.729 180.059 -0.330 RESID 569 (L): CA 58.592 58.592 57.862 0.730 RESID 569 (L): CB 41.914 41.914 41.298 0.616 RESID 569 (L): H 8.985 8.985 8.203 0.782 RESID 570 (K): N 116.226 116.226 118.647 -2.421 RESID 570 (K): HA 3.938 3.938 4.081 -0.143 RESID 570 (K): C 177.620 177.620 178.286 -0.666 RESID 570 (K): CA 60.800 60.800 59.096 1.704 RESID 570 (K): CB 32.441 32.441 32.180 0.261 RESID 570 (K): H 8.525 8.525 7.950 0.575 RESID 571 (Y): N 120.076 120.076 118.389 1.687 RESID 571 (Y): HA 4.624 4.624 4.442 0.182 RESID 571 (Y): C 171.915 171.915 176.600 -4.685 RESID 571 (Y): CA 58.886 58.886 59.302 -0.416 RESID 571 (Y): CB 38.763 38.763 38.560 0.203 RESID 571 (Y): H 7.624 7.624 7.774 -0.150 RESID 572 (H): N 108.895 108.895 116.459 -7.564 RESID 572 (H): HA 4.191 4.191 4.568 -0.377 RESID 572 (H): C 173.852 173.852 174.071 -0.219 RESID 572 (H): CA 58.870 58.870 58.642 0.228 RESID 572 (H): CB 28.158 28.158 30.825 -2.667 RESID 572 (H): H 7.532 7.532 7.714 -0.182 RESID 573 (I): N 117.580 117.580 119.721 -2.141 RESID 573 (I): HA 5.209 5.209 4.741 0.468 RESID 573 (I): C 175.691 175.691 174.897 0.794 RESID 573 (I): CA 59.627 59.627 60.327 -0.700 RESID 573 (I): CB 40.690 40.690 39.492 1.198 RESID 573 (I): H 7.310 7.310 7.397 -0.087 RESID 574 (G): N 111.704 111.704 113.777 -2.073 RESID 574 (G): C 173.963 173.963 173.203 0.760 RESID 574 (G): CA 43.935 43.935 43.938 -0.003 RESID 574 (G): H 10.187 10.187 9.334 0.853 RESID 575 (D): N 120.565 120.565 121.197 -0.632 RESID 575 (D): HA 4.768 4.768 4.734 0.034 RESID 575 (D): C 174.774 174.774 175.477 -0.703 RESID 575 (D): CA 53.727 53.727 54.129 -0.402 RESID 575 (D): CB 40.836 40.836 41.910 -1.073 RESID 575 (D): H 8.356 8.356 8.875 -0.519 RESID 576 (E): N 114.303 114.303 116.664 -2.361 RESID 576 (E): HA 4.471 4.471 4.515 -0.044 RESID 576 (E): C 175.374 175.374 175.881 -0.507 RESID 576 (E): CA 54.487 54.487 54.315 0.172 RESID 576 (E): CB 33.319 33.319 33.666 -0.347 RESID 576 (E): H 7.271 7.271 8.115 -0.844 RESID 577 (I): N 120.967 120.967 126.297 -5.330 RESID 577 (I): HA 3.577 3.577 4.432 -0.855 RESID 577 (I): C 174.824 174.824 175.664 -0.840 RESID 577 (I): CA 62.328 62.328 61.370 0.959 RESID 577 (I): CB 38.410 38.410 37.858 0.551 RESID 577 (I): H 8.498 8.498 8.626 -0.128 RESID 578 (L): N 132.772 132.772 131.468 1.304 RESID 578 (L): HA 4.772 4.772 4.752 0.020 RESID 578 (L): C 174.159 174.159 175.721 -1.562 RESID 578 (L): CA 53.897 53.897 53.351 0.546 RESID 578 (L): CB 44.049 44.049 42.012 2.037 RESID 578 (L): H 7.992 7.992 8.097 -0.105 RESID 579 (V): N 118.382 118.382 120.962 -2.580 RESID 579 (V): HA 4.771 4.771 4.606 0.165 RESID 579 (V): C 178.418 178.418 176.704 1.714 RESID 579 (V): CA 59.503 59.503 60.493 -0.990 RESID 579 (V): CB 33.434 33.434 32.919 0.515 RESID 579 (V): H 7.954 7.954 8.446 -0.492 RESID 580 (S): N 121.875 121.875 118.384 3.491 RESID 580 (S): HA 3.838 3.838 4.127 -0.289 RESID 580 (S): C 177.145 177.145 176.412 0.733 RESID 580 (S): CA 62.909 62.909 62.700 0.209 RESID 580 (S): CB 62.215 62.215 63.084 -0.869 RESID 580 (S): H 11.083 11.083 9.767 1.316 RESID 581 (G): N 107.458 107.458 105.168 2.290 RESID 581 (G): C 174.750 174.750 175.012 -0.262 RESID 581 (G): CA 45.939 45.939 45.535 0.404 RESID 581 (G): H 8.277 8.277 7.739 0.538 RESID 582 (G): N 107.852 107.852 108.702 -0.850 RESID 582 (G): C 174.378 174.378 175.401 -1.023 RESID 582 (G): CA 44.526 44.526 44.447 0.079 RESID 582 (G): H 8.246 8.246 7.638 0.608 RESID 583 (I): N 120.968 120.968 120.933 0.035 RESID 583 (I): HA 3.817 3.817 3.614 0.203 RESID 583 (I): C 175.640 175.640 177.297 -1.657 RESID 583 (I): CA 62.947 62.947 64.318 -1.371 RESID 583 (I): CB 39.088 39.088 38.280 0.808 RESID 583 (I): H 7.306 7.306 7.881 -0.575 RESID 584 (G): N 112.093 112.093 105.746 6.347 RESID 584 (G): C 173.086 173.086 173.548 -0.462 RESID 584 (G): CA 45.544 45.544 45.874 -0.330 RESID 584 (G): H 7.947 7.947 8.009 -0.062 RESID 585 (A): N 125.044 125.044 124.097 0.947 RESID 585 (A): HA 4.314 4.314 5.005 -0.691 RESID 585 (A): C 177.355 177.355 175.497 1.858 RESID 585 (A): CA 54.149 54.149 51.634 2.515 RESID 585 (A): CB 19.671 19.671 21.622 -1.951 RESID 585 (A): H 8.295 8.295 7.810 0.485 RESID 586 (L): N 118.525 118.525 118.469 0.056 RESID 586 (L): HA 4.713 4.713 5.182 -0.469 RESID 586 (L): C 175.568 175.568 175.105 0.463 RESID 586 (L): CA 56.164 56.164 54.737 1.427 RESID 586 (L): CB 43.695 43.695 45.749 -2.054 RESID 586 (L): H 7.804 7.804 7.902 -0.098 RESID 587 (V): N 128.017 128.017 123.487 4.530 RESID 587 (V): HA 4.303 4.303 4.476 -0.173 RESID 587 (V): C 174.137 174.137 173.552 0.585 RESID 587 (V): CA 61.394 61.394 60.350 1.044 RESID 587 (V): CB 35.715 35.715 35.809 -0.094 RESID 587 (V): H 9.514 9.514 9.095 0.419 RESID 588 (R): N 125.361 125.361 128.590 -3.229 RESID 588 (R): HA 5.264 5.264 4.339 0.925 RESID 588 (R): C 174.993 174.993 175.038 -0.045 RESID 588 (R): CA 54.767 54.767 56.005 -1.238 RESID 588 (R): CB 30.134 30.134 29.618 0.516 RESID 588 (R): H 8.616 8.616 8.586 0.030 RESID 589 (L): N 128.011 128.011 129.848 -1.837 RESID 589 (L): HA 4.568 4.568 4.900 -0.332 RESID 589 (L): C 174.937 174.937 175.407 -0.470 RESID 589 (L): CA 53.169 53.169 53.529 -0.360 RESID 589 (L): CB 46.013 46.013 45.088 0.925 RESID 589 (L): H 8.814 8.814 8.646 0.168 RESID 590 (K): N 129.467 129.467 125.685 3.782 RESID 590 (K): HA 4.028 4.028 4.837 -0.809 RESID 590 (K): C 174.523 174.523 176.269 -1.746 RESID 590 (K): CA 58.450 58.450 55.361 3.089 RESID 590 (K): CB 32.398 32.398 33.554 -1.156 RESID 590 (K): H 9.414 9.414 9.450 -0.036 RESID 591 (S): N 121.877 121.877 117.501 4.376 RESID 591 (S): HA 5.622 5.622 5.019 0.603 RESID 591 (S): C 178.072 178.072 176.067 2.005 RESID 591 (S): CA 58.281 58.281 56.524 1.757 RESID 591 (S): CB 67.446 67.446 66.381 1.065 RESID 591 (S): H 7.965 7.965 8.970 -1.005 RESID 592 (L): N 121.378 121.378 120.515 0.863 RESID 592 (L): HA 4.303 4.303 4.318 -0.015 RESID 592 (L): C 178.509 178.509 178.590 -0.081 RESID 592 (L): CA 57.264 57.264 56.671 0.593 RESID 592 (L): CB 41.391 41.391 40.477 0.914 RESID 592 (L): H 9.327 9.327 9.115 0.212 RESID 593 (Q): N 119.354 119.354 118.002 1.352 RESID 593 (Q): C 176.197 176.197 177.101 -0.904 RESID 593 (Q): CA 56.498 56.498 57.582 -1.084 RESID 593 (Q): CB 27.279 27.279 29.727 -2.448 RESID 593 (Q): H 7.526 7.526 7.923 -0.397 RESID 594 (G): N 109.497 109.497 108.045 1.452 RESID 594 (G): C 174.379 174.379 174.260 0.119 RESID 594 (G): CA 45.468 45.468 44.812 0.656 RESID 594 (G): H 7.632 7.632 7.799 -0.167 RESID 595 (D): N 121.403 121.403 121.511 -0.108 RESID 595 (D): HA 4.900 4.900 4.724 0.176 RESID 595 (D): C 177.399 177.399 175.292 2.107 RESID 595 (D): CA 54.569 54.569 53.394 1.175 RESID 595 (D): CB 41.291 41.291 41.960 -0.669 RESID 595 (D): H 8.835 8.835 8.100 0.735 RESID 596 (K): N 119.362 119.362 119.780 -0.418 RESID 596 (K): HA 5.044 5.044 4.810 0.234 RESID 596 (K): C 176.620 176.620 175.324 1.296 RESID 596 (K): CA 56.128 56.128 54.696 1.432 RESID 596 (K): CB 33.880 33.880 34.362 -0.482 RESID 596 (K): H 9.018 9.018 8.404 0.614 RESID 597 (L): N 125.543 125.543 125.000 0.543 RESID 597 (L): HA 4.354 4.354 4.504 -0.150 RESID 597 (L): C 176.218 176.218 175.810 0.408 RESID 597 (L): CA 53.937 53.937 53.911 0.026 RESID 597 (L): CB 45.114 45.114 42.787 2.327 RESID 597 (L): H 9.304 9.304 9.289 0.015 RESID 598 (E): N 121.122 121.122 126.033 -4.911 RESID 598 (E): HA 4.638 4.638 4.383 0.255 RESID 598 (E): C 175.099 175.099 175.577 -0.478 RESID 598 (E): CA 55.729 55.729 55.836 -0.107 RESID 598 (E): CB 30.554 30.554 28.724 1.829 RESID 598 (E): H 8.314 8.314 9.245 -0.931 RESID 599 (V): N 130.705 130.705 126.715 3.990 RESID 599 (V): HA 5.043 5.043 4.894 0.149 RESID 599 (V): C 173.758 173.758 175.376 -1.618 RESID 599 (V): CA 61.106 61.106 61.496 -0.390 RESID 599 (V): CB 32.772 32.772 32.107 0.665 RESID 599 (V): H 9.330 9.330 7.911 1.419 RESID 600 (S): N 119.932 119.932 122.495 -2.563 RESID 600 (S): HA 4.942 4.942 4.919 0.023 RESID 600 (S): C 171.934 171.934 171.944 -0.010 RESID 600 (S): CA 56.624 56.624 56.605 0.019 RESID 600 (S): CB 67.420 67.420 66.868 0.552 RESID 600 (S): H 9.016 9.016 9.242 -0.226 RESID 601 (L): N 122.984 122.984 123.284 -0.300 RESID 601 (L): HA 5.047 5.047 5.151 -0.104 RESID 601 (L): C 175.753 175.753 174.435 1.318 RESID 601 (L): CA 54.293 54.293 54.366 -0.073 RESID 601 (L): CB 45.099 45.099 45.044 0.055 RESID 601 (L): H 7.919 7.919 9.140 -1.221 RESID 602 (K): N 126.471 126.471 124.858 1.613 RESID 602 (K): HA 4.455 4.455 4.805 -0.350 RESID 602 (K): CA 55.698 55.698 55.217 0.481 RESID 602 (K): CB 35.012 35.012 34.769 0.243 RESID 602 (K): H 8.335 8.335 8.911 -0.576 RESID 603 (N): HA 4.293 4.293 4.384 -0.091 RESID 603 (N): C 174.155 174.155 174.998 -0.843 RESID 603 (N): CA 54.747 54.747 54.079 0.668 RESID 603 (N): CB 37.176 37.176 37.167 0.009 RESID 604 (N): N 108.810 108.810 112.762 -3.952 RESID 604 (N): HA 4.167 4.167 4.337 -0.170 RESID 604 (N): C 173.758 173.758 173.519 0.239 RESID 604 (N): CA 55.175 55.175 54.791 0.384 RESID 604 (N): CB 38.207 38.207 38.386 -0.179 RESID 604 (N): H 8.680 8.680 8.524 0.156 RESID 605 (V): N 121.572 121.572 120.496 1.076 RESID 605 (V): HA 4.288 4.288 4.188 0.100 RESID 605 (V): C 176.336 176.336 174.677 1.659 RESID 605 (V): CA 62.139 62.139 61.685 0.454 RESID 605 (V): CB 34.436 34.436 32.816 1.620 RESID 605 (V): H 7.908 7.908 7.782 0.126 RESID 606 (V): N 133.223 133.223 129.066 4.157 RESID 606 (V): HA 4.627 4.627 5.062 -0.435 RESID 606 (V): C 174.704 174.704 174.910 -0.206 RESID 606 (V): CA 61.787 61.787 60.645 1.142 RESID 606 (V): CB 32.211 32.211 33.326 -1.115 RESID 606 (V): H 9.418 9.418 8.638 0.780 RESID 607 (S): N 120.743 120.743 124.565 -3.822 RESID 607 (S): HA 5.365 5.365 5.127 0.238 RESID 607 (S): C 171.934 171.934 172.108 -0.174 RESID 607 (S): CA 56.958 56.958 57.263 -0.305 RESID 607 (S): CB 66.469 66.469 66.753 -0.284 RESID 607 (S): H 9.123 9.123 9.111 0.012 RESID 608 (V): N 121.138 121.138 123.989 -2.851 RESID 608 (V): HA 4.780 4.780 4.514 0.266 RESID 608 (V): C 173.903 173.903 174.910 -1.007 RESID 608 (V): CA 57.399 57.399 60.074 -2.675 RESID 608 (V): CB 33.962 33.962 32.968 0.994 RESID 608 (V): H 9.144 9.144 8.874 0.270 RESID 609 (N): N 128.266 128.266 128.067 0.199 RESID 609 (N): HA 4.265 4.265 4.311 -0.046 RESID 609 (N): C 175.296 175.296 174.754 0.542 RESID 609 (N): CA 54.008 54.008 54.547 -0.539 RESID 609 (N): CB 35.921 35.921 36.365 -0.444 RESID 609 (N): H 9.783 9.783 9.275 0.508 RESID 610 (K): N 107.513 107.513 110.731 -3.218 RESID 610 (K): HA 3.648 3.648 3.916 -0.268 RESID 610 (K): C 175.617 175.617 175.715 -0.098 RESID 610 (K): CA 58.403 58.403 58.327 0.076 RESID 610 (K): CB 30.521 30.521 31.742 -1.221 RESID 610 (K): H 8.302 8.302 8.379 -0.077 RESID 611 (E): N 125.401 125.401 121.292 4.109 RESID 611 (E): HA 4.799 4.799 4.705 0.094 RESID 611 (E): CA 52.906 52.906 53.347 -0.441 RESID 611 (E): H 8.565 8.565 7.515 1.050 RESID 612 (P): HA 4.686 4.686 4.661 0.025 RESID 612 (P): C 177.464 177.464 176.268 1.196 RESID 612 (P): CA 62.663 62.663 62.599 0.064 RESID 612 (P): CB 32.151 32.151 32.415 -0.264 RESID 613 (V): N 124.842 124.842 121.155 3.687 RESID 613 (V): HA 4.284 4.284 4.095 0.189 RESID 613 (V): C 176.520 176.520 176.114 0.406 RESID 613 (V): CA 62.290 62.290 61.336 0.954 RESID 613 (V): CB 32.203 32.203 32.041 0.162 RESID 613 (V): H 9.226 9.226 8.136 1.090 RESID 614 (A): N 132.511 132.511 131.405 1.106 RESID 614 (A): HA 4.337 4.337 4.392 -0.055 RESID 614 (A): C 178.395 178.395 177.450 0.945 RESID 614 (A): CA 54.022 54.022 53.593 0.429 RESID 614 (A): CB 19.663 19.663 20.150 -0.487 RESID 614 (A): H 8.910 8.910 9.002 -0.092 RESID 615 (E): N 115.091 115.091 117.066 -1.975 RESID 615 (E): HA 4.873 4.873 4.792 0.081 RESID 615 (E): CA 53.488 53.488 53.768 -0.280 RESID 615 (E): H 6.869 6.869 7.851 -0.982 RESID 616 (P): HA 5.644 5.644 5.251 0.393 RESID 616 (P): C 177.124 177.124 176.412 0.712 RESID 616 (P): CA 62.038 62.038 62.334 -0.296 RESID 616 (P): CB 33.662 33.662 33.097 0.565 RESID 617 (D): N 114.361 114.361 115.958 -1.597 RESID 617 (D): HA 3.885 3.885 4.268 -0.383 RESID 617 (D): C 174.982 174.982 175.342 -0.360 RESID 617 (D): CA 54.875 54.875 55.602 -0.727 RESID 617 (D): CB 37.661 37.661 39.742 -2.081 RESID 617 (D): H 9.745 9.745 8.669 1.076 RESID 618 (I): N 121.057 121.057 121.041 0.016 RESID 618 (I): HA 4.039 4.039 4.033 0.006 RESID 618 (I): C 175.857 175.857 175.484 0.373 RESID 618 (I): CA 62.841 62.841 61.778 1.063 RESID 618 (I): CB 36.496 36.496 37.944 -1.448 RESID 618 (I): H 8.754 8.754 7.745 1.009 RESID 619 (M): N 125.664 125.664 127.750 -2.086 RESID 619 (M): HA 4.604 4.604 4.522 0.082 RESID 619 (M): C 174.825 174.825 175.219 -0.394 RESID 619 (M): CA 55.006 55.006 54.486 0.520 RESID 619 (M): CB 31.457 31.457 31.485 -0.028 RESID 619 (M): H 8.077 8.077 8.585 -0.508 RESID 620 (A): N 122.929 122.929 126.027 -3.098 RESID 620 (A): HA 4.895 4.895 4.835 0.060 RESID 620 (A): C 177.945 177.945 177.755 0.190 RESID 620 (A): CA 50.023 50.023 50.901 -0.878 RESID 620 (A): CB 23.030 23.030 22.136 0.894 RESID 620 (A): H 8.386 8.386 8.284 0.102 RESID 621 (T): N 111.051 111.051 114.795 -3.744 RESID 621 (T): HA 4.046 4.046 4.139 -0.093 RESID 621 (T): C 176.366 176.366 175.042 1.324 RESID 621 (T): CA 64.526 64.526 64.605 -0.079 RESID 621 (T): CB 68.423 68.423 69.099 -0.676 RESID 621 (T): H 9.176 9.176 8.455 0.721 RESID 622 (N): N 117.402 117.402 116.439 0.963 RESID 622 (N): HA 5.034 5.034 4.986 0.048 RESID 622 (N): C 173.258 173.258 174.491 -1.233 RESID 622 (N): CA 51.163 51.163 51.916 -0.753 RESID 622 (N): CB 37.038 37.038 38.562 -1.524 RESID 622 (N): H 7.970 7.970 8.273 -0.303 RESID 623 (G): N 102.697 102.697 106.946 -4.249 RESID 623 (G): C 169.960 169.960 171.660 -1.700 RESID 623 (G): CA 46.700 46.700 44.941 1.759 RESID 623 (G): H 6.916 6.916 7.391 -0.475 RESID 624 (V): N 120.074 120.074 119.068 1.006 RESID 624 (V): HA 4.882 4.882 5.199 -0.317 RESID 624 (V): C 170.860 170.860 173.516 -2.656 RESID 624 (V): CA 58.597 58.597 58.360 0.237 RESID 624 (V): CB 34.915 34.915 35.585 -0.670 RESID 624 (V): H 8.474 8.474 8.525 -0.051 RESID 625 (V): N 127.537 127.537 123.703 3.834 RESID 625 (V): HA 4.641 4.641 4.635 0.006 RESID 625 (V): C 172.913 172.913 173.981 -1.068 RESID 625 (V): CA 60.474 60.474 60.299 0.175 RESID 625 (V): CB 34.138 34.138 34.640 -0.502 RESID 625 (V): H 9.093 9.093 8.330 0.763 RESID 626 (H): N 124.236 124.236 125.451 -1.215 RESID 626 (H): HA 5.499 5.499 5.052 0.447 RESID 626 (H): C 175.690 175.690 175.359 0.331 RESID 626 (H): CA 53.204 53.204 53.573 -0.369 RESID 626 (H): CB 34.315 34.315 30.847 3.468 RESID 626 (H): H 8.732 8.732 8.830 -0.098 RESID 627 (V): N 124.683 124.683 126.767 -2.084 RESID 627 (V): HA 4.493 4.493 4.178 0.315 RESID 627 (V): C 176.380 176.380 175.695 0.685 RESID 627 (V): CA 64.757 64.757 64.146 0.611 RESID 627 (V): CB 32.888 32.888 31.892 0.996 RESID 627 (V): H 8.827 8.827 8.704 0.123 RESID 628 (I): N 121.094 121.094 120.862 0.232 RESID 628 (I): HA 5.143 5.143 4.810 0.333 RESID 628 (I): C 175.099 175.099 175.320 -0.221 RESID 628 (I): CA 60.255 60.255 59.308 0.947 RESID 628 (I): CB 42.613 42.613 41.515 1.098 RESID 628 (I): H 8.650 8.650 9.014 -0.364 RESID 629 (T): N 108.406 108.406 117.041 -8.635 RESID 629 (T): HA 4.666 4.666 4.509 0.157 RESID 629 (T): C 173.079 173.079 173.724 -0.645 RESID 629 (T): CA 61.373 61.373 61.406 -0.033 RESID 629 (T): CB 68.776 68.776 69.183 -0.407 RESID 629 (T): H 9.359 9.359 8.687 0.672 RESID 630 (N): N 117.726 117.726 117.346 0.380 RESID 630 (N): HA 4.820 4.820 4.957 -0.137 RESID 630 (N): C 172.152 172.152 173.656 -1.504 RESID 630 (N): CA 52.538 52.538 51.929 0.609 RESID 630 (N): CB 43.071 43.071 42.268 0.803 RESID 630 (N): H 7.404 7.404 7.708 -0.304 RESID 631 (V): N 118.213 118.213 115.508 2.705 RESID 631 (V): HA 3.988 3.988 4.314 -0.326 RESID 631 (V): C 176.686 176.686 175.318 1.368 RESID 631 (V): CA 62.358 62.358 61.001 1.357 RESID 631 (V): CB 32.611 32.611 33.228 -0.617 RESID 631 (V): H 8.137 8.137 8.220 -0.083 RESID 632 (L): N 132.179 132.179 125.248 6.931 RESID 632 (L): HA 4.209 4.209 4.518 -0.309 RESID 632 (L): C 175.569 175.569 175.930 -0.361 RESID 632 (L): CA 55.215 55.215 53.846 1.369 RESID 632 (L): CB 41.473 41.473 41.659 -0.186 RESID 632 (L): H 10.917 10.917 8.482 2.435 RESID 633 (Q): N 115.538 115.538 123.646 -8.108 RESID 633 (Q): HA 4.781 4.781 4.766 0.015 RESID 633 (Q): CA 52.392 52.392 52.928 -0.537 RESID 633 (Q): H 7.765 7.765 8.461 -0.696 N HA C CA CB H RESID 503 (G): 5.605 ----- 1.341 -0.937 ----- 0.568 RESID 504 (T): -2.683 -0.139 -0.107 0.883 2.795 1.228 RESID 505 (V): 0.704 -0.500 -0.209 1.143 0.208 1.212 RESID 506 (M): -3.878 0.243 -0.231 -1.101 -0.219 -1.191 RESID 507 (D): 0.300 -0.203 0.982 0.903 -0.447 -0.190 RESID 508 (V): 1.504 -0.133 1.090 0.185 -0.414 0.813 RESID 509 (L): -1.083 -0.390 0.857 -0.535 0.297 -0.165 RESID 510 (K): 0.493 -0.362 0.079 1.799 0.219 0.850 RESID 511 (G): -2.902 ----- -1.265 0.758 ----- 0.085 RESID 512 (D): 0.762 0.394 ----- -0.489 1.419 -0.129 RESID 513 (N): ----- -0.050 0.169 0.317 -0.586 ----- RESID 514 (R): 0.858 -0.325 -0.879 0.103 0.097 0.137 RESID 515 (F): -3.050 1.000 -1.058 -0.096 0.367 0.093 RESID 516 (S): -0.176 -0.162 2.121 0.858 -0.731 -0.367 RESID 517 (M): 4.875 -0.102 0.097 1.625 -0.060 1.515 RESID 518 (L): 3.097 -0.252 -0.106 -0.000 -0.175 0.981 RESID 519 (V): -0.889 -0.278 0.321 0.590 0.750 0.775 RESID 520 (A): 0.609 0.122 1.012 -0.043 -0.018 -0.152 RESID 521 (A): 1.127 0.079 -0.879 -0.020 -0.451 0.538 RESID 522 (I): 1.202 -0.169 -0.321 0.350 0.682 0.226 RESID 523 (Q): 0.412 0.136 1.206 0.050 -1.081 -0.393 RESID 524 (S): 3.170 -0.066 -0.082 1.120 -0.084 0.317 RESID 525 (A): -0.577 -0.232 -0.512 -0.525 -0.206 0.365 RESID 526 (G): 0.108 ----- 1.352 1.415 ----- -0.054 RESID 527 (L): -0.143 -0.131 -2.433 0.063 4.348 -0.199 RESID 528 (T): 2.532 -0.367 -0.157 0.312 0.378 -0.258 RESID 529 (E): -1.591 -0.151 1.690 1.156 -0.506 -0.129 RESID 530 (T): 1.298 -0.288 -0.129 1.235 -0.031 -0.210 RESID 531 (L): -2.309 -0.042 -1.610 0.997 1.844 -0.299 RESID 532 (N): 1.871 0.425 -0.012 -1.577 1.876 0.062 RESID 533 (R): 0.194 -0.089 0.261 1.809 0.961 -0.045 RESID 534 (E): -0.523 -0.137 0.019 1.192 -1.030 0.011 RESID 535 (G): 2.107 ----- -1.720 -0.039 ----- -0.408 RESID 536 (V): -4.636 -0.474 -0.617 -0.998 0.063 -0.635 RESID 537 (Y): -4.824 0.233 1.514 -0.448 -0.390 -0.865 RESID 538 (T): -1.738 0.035 -0.002 0.196 1.477 -1.069 RESID 539 (V): -0.293 0.159 -0.165 -0.175 0.936 0.243 RESID 540 (F): 1.101 0.212 -1.700 1.077 -1.415 0.336 RESID 541 (A): -3.729 -0.113 ----- -0.063 4.043 0.317 RESID 542 (P): ----- -0.309 0.567 -1.175 -0.113 ----- RESID 543 (T): -3.117 -0.217 0.371 1.205 0.959 -0.729 RESID 544 (N): 0.477 0.215 0.715 -1.078 -0.709 -0.173 RESID 545 (E): -1.410 ----- 0.035 0.513 0.630 -0.582 RESID 546 (A): 0.112 -0.098 1.003 0.513 1.222 -0.027 RESID 547 (F): -1.361 -0.280 1.934 0.655 0.931 -0.123 RESID 548 (R): -0.933 -0.142 -1.212 1.653 -0.372 0.184 RESID 549 (A): -2.249 0.065 0.671 -0.090 0.275 -0.381 RESID 550 (L): -1.940 0.206 ----- -0.180 0.383 -0.123 RESID 551 (P): ----- 0.133 ----- -0.432 0.049 ----- RESID 552 (P): ----- -0.050 ----- 0.356 1.478 ----- RESID 553 (R): ----- ----- 0.101 0.669 0.579 ----- RESID 554 (E): -0.013 0.367 -0.195 -1.653 0.360 -1.109 RESID 555 (R): 1.477 -0.299 -0.894 1.218 0.340 -0.198 RESID 556 (S): -3.544 -0.149 1.461 1.010 -0.173 0.192 RESID 557 (R): 1.119 -0.140 -0.878 1.184 0.838 0.310 RESID 558 (L): -3.637 -0.040 -1.442 -0.275 0.592 -0.625 RESID 559 (L): -4.596 -0.085 0.861 0.541 -0.139 0.078 RESID 560 (G): -1.922 ----- -0.210 0.703 ----- -0.099 RESID 561 (D): 0.561 0.043 -0.999 -0.546 -1.136 -0.270 RESID 562 (A): -2.162 -0.041 1.150 0.739 0.029 -0.203 RESID 563 (K): 0.150 -0.032 0.437 0.967 -0.040 -0.050 RESID 564 (E): 0.833 0.179 0.178 -0.845 -0.294 -0.641 RESID 565 (L): 0.561 0.093 -0.132 0.167 -0.358 0.648 RESID 566 (A): -1.962 0.038 -0.344 0.626 0.045 -0.064 RESID 567 (N): -1.914 -0.063 -1.185 0.883 0.193 -0.366 RESID 568 (I): -2.667 0.032 1.458 0.721 0.387 0.498 RESID 569 (L): -0.128 -0.072 -0.330 0.730 0.616 0.782 RESID 570 (K): -2.421 -0.143 -0.666 1.704 0.261 0.575 RESID 571 (Y): 1.687 0.182 -4.685 -0.416 0.203 -0.150 RESID 572 (H): -7.564 -0.377 -0.219 0.228 -2.667 -0.182 RESID 573 (I): -2.141 0.468 0.794 -0.700 1.198 -0.087 RESID 574 (G): -2.073 ----- 0.760 -0.003 ----- 0.853 RESID 575 (D): -0.632 0.034 -0.703 -0.402 -1.073 -0.519 RESID 576 (E): -2.361 -0.044 -0.507 0.172 -0.347 -0.844 RESID 577 (I): -5.330 -0.855 -0.840 0.959 0.551 -0.128 RESID 578 (L): 1.304 0.020 -1.562 0.546 2.037 -0.105 RESID 579 (V): -2.580 0.165 1.714 -0.990 0.515 -0.492 RESID 580 (S): 3.491 -0.289 0.733 0.209 -0.869 1.316 RESID 581 (G): 2.290 ----- -0.262 0.404 ----- 0.538 RESID 582 (G): -0.850 ----- -1.023 0.079 ----- 0.608 RESID 583 (I): 0.035 0.203 -1.657 -1.371 0.808 -0.575 RESID 584 (G): 6.347 ----- -0.462 -0.330 ----- -0.062 RESID 585 (A): 0.947 -0.691 1.858 2.515 -1.951 0.485 RESID 586 (L): 0.056 -0.469 0.463 1.427 -2.054 -0.098 RESID 587 (V): 4.530 -0.173 0.585 1.044 -0.094 0.419 RESID 588 (R): -3.229 0.925 -0.045 -1.238 0.516 0.030 RESID 589 (L): -1.837 -0.332 -0.470 -0.360 0.925 0.168 RESID 590 (K): 3.782 -0.809 -1.746 3.089 -1.156 -0.036 RESID 591 (S): 4.376 0.603 2.005 1.757 1.065 -1.005 RESID 592 (L): 0.863 -0.015 -0.081 0.593 0.914 0.212 RESID 593 (Q): 1.352 ----- -0.904 -1.084 -2.448 -0.397 RESID 594 (G): 1.452 ----- 0.119 0.656 ----- -0.167 RESID 595 (D): -0.108 0.176 2.107 1.175 -0.669 0.735 RESID 596 (K): -0.418 0.234 1.296 1.432 -0.482 0.614 RESID 597 (L): 0.543 -0.150 0.408 0.026 2.327 0.015 RESID 598 (E): -4.911 0.255 -0.478 -0.107 1.829 -0.931 RESID 599 (V): 3.990 0.149 -1.618 -0.390 0.665 1.419 RESID 600 (S): -2.563 0.023 -0.010 0.019 0.552 -0.226 RESID 601 (L): -0.300 -0.104 1.318 -0.073 0.055 -1.221 RESID 602 (K): 1.613 -0.350 ----- 0.481 0.243 -0.576 RESID 603 (N): ----- -0.091 -0.843 0.668 0.009 ----- RESID 604 (N): -3.952 -0.170 0.239 0.384 -0.179 0.156 RESID 605 (V): 1.076 0.100 1.659 0.454 1.620 0.126 RESID 606 (V): 4.157 -0.435 -0.206 1.142 -1.115 0.780 RESID 607 (S): -3.822 0.238 -0.174 -0.305 -0.284 0.012 RESID 608 (V): -2.851 0.266 -1.007 -2.675 0.994 0.270 RESID 609 (N): 0.199 -0.046 0.542 -0.539 -0.444 0.508 RESID 610 (K): -3.218 -0.268 -0.098 0.076 -1.221 -0.077 RESID 611 (E): 4.109 0.094 ----- -0.441 ----- 1.050 RESID 612 (P): ----- 0.025 1.196 0.064 -0.264 ----- RESID 613 (V): 3.687 0.189 0.406 0.954 0.162 1.090 RESID 614 (A): 1.106 -0.055 0.945 0.429 -0.487 -0.092 RESID 615 (E): -1.975 0.081 ----- -0.280 ----- -0.982 RESID 616 (P): ----- 0.393 0.712 -0.296 0.565 ----- RESID 617 (D): -1.597 -0.383 -0.360 -0.727 -2.081 1.076 RESID 618 (I): 0.016 0.006 0.373 1.063 -1.448 1.009 RESID 619 (M): -2.086 0.082 -0.394 0.520 -0.028 -0.508 RESID 620 (A): -3.098 0.060 0.190 -0.878 0.894 0.102 RESID 621 (T): -3.744 -0.093 1.324 -0.079 -0.676 0.721 RESID 622 (N): 0.963 0.048 -1.233 -0.753 -1.524 -0.303 RESID 623 (G): -4.249 ----- -1.700 1.759 ----- -0.475 RESID 624 (V): 1.006 -0.317 -2.656 0.237 -0.670 -0.051 RESID 625 (V): 3.834 0.006 -1.068 0.175 -0.502 0.763 RESID 626 (H): -1.215 0.447 0.331 -0.369 3.468 -0.098 RESID 627 (V): -2.084 0.315 0.685 0.611 0.996 0.123 RESID 628 (I): 0.232 0.333 -0.221 0.947 1.098 -0.364 RESID 629 (T): -8.635 0.157 -0.645 -0.033 -0.407 0.672 RESID 630 (N): 0.380 -0.137 -1.504 0.609 0.803 -0.304 RESID 631 (V): 2.705 -0.326 1.368 1.357 -0.617 -0.083 RESID 632 (L): 6.931 -0.309 -0.361 1.369 -0.186 2.435 RESID 633 (Q): -8.108 0.015 ----- -0.537 ----- -0.696 DATA CS_STAT_INFO N RMS: 2.821 ppm Count: 123 Average Difference: 0.409 +/- 2.803 ppm DATA CS_STAT_INFO HA RMS: 0.317 ppm Count: 136 Average Difference: 0.022 +/- 0.318 ppm DATA CS_STAT_INFO C RMS: 1.090 ppm Count: 123 Average Difference: 0.034 +/- 1.093 ppm DATA CS_STAT_INFO CA RMS: 0.922 ppm Count: 132 Average Difference: -0.286 +/- 0.880 ppm DATA CS_STAT_INFO CB RMS: 1.138 ppm Count: 118 Average Difference: -0.182 +/- 1.128 ppm DATA CS_STAT_INFO HN RMS: 0.615 ppm Count: 123 Average Difference: -0.064 +/- 0.614 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 502 (M): C 175.880 175.880 175.807 0.073 RESID 502 (M): CA 55.950 55.950 55.609 0.341 RESID 502 (M): CB 34.203 34.203 31.927 2.276 RESID 503 (G): N 111.090 111.090 113.152 -2.062 RESID 503 (G): C 174.009 174.009 172.553 1.456 RESID 503 (G): CA 44.477 44.477 44.538 -0.061 RESID 503 (G): H 8.375 8.375 7.879 0.496 RESID 504 (T): N 111.543 111.543 112.233 -0.690 RESID 504 (T): HA 4.437 4.437 4.732 -0.295 RESID 504 (T): C 176.361 176.361 176.229 0.132 RESID 504 (T): CA 61.972 61.972 60.165 1.807 RESID 504 (T): CB 73.041 73.041 70.766 2.276 RESID 504 (T): H 9.227 9.227 8.059 1.168 RESID 505 (V): N 118.236 118.236 119.896 -1.660 RESID 505 (V): HA 3.253 3.253 3.520 -0.267 RESID 505 (V): C 177.287 177.287 177.731 -0.444 RESID 505 (V): CA 67.124 67.124 66.804 0.320 RESID 505 (V): CB 31.497 31.497 31.455 0.042 RESID 505 (V): H 9.896 9.896 8.257 1.639 RESID 506 (M): N 114.146 114.146 115.602 -1.456 RESID 506 (M): HA 4.358 4.358 4.137 0.221 RESID 506 (M): C 178.126 178.126 178.651 -0.525 RESID 506 (M): CA 56.050 56.050 56.851 -0.801 RESID 506 (M): CB 30.608 30.608 30.871 -0.263 RESID 506 (M): H 6.970 6.970 7.842 -0.872 RESID 507 (D): N 120.413 120.413 120.733 -0.320 RESID 507 (D): HA 4.253 4.253 4.544 -0.291 RESID 507 (D): C 179.824 179.824 178.442 1.382 RESID 507 (D): CA 58.147 58.147 56.975 1.172 RESID 507 (D): CB 40.478 40.478 41.193 -0.715 RESID 507 (D): H 7.433 7.433 7.693 -0.260 RESID 508 (V): N 121.366 121.366 120.136 1.230 RESID 508 (V): HA 3.565 3.565 3.714 -0.149 RESID 508 (V): C 179.112 179.112 178.596 0.516 RESID 508 (V): CA 66.149 66.149 66.158 -0.009 RESID 508 (V): CB 31.570 31.570 31.910 -0.340 RESID 508 (V): H 8.157 8.157 7.566 0.591 RESID 509 (L): N 117.252 117.252 118.261 -1.009 RESID 509 (L): HA 4.022 4.022 4.391 -0.369 RESID 509 (L): C 179.092 179.092 178.099 0.993 RESID 509 (L): CA 57.344 57.344 57.270 0.074 RESID 509 (L): CB 41.922 41.922 41.058 0.864 RESID 509 (L): H 7.859 7.859 8.234 -0.375 RESID 510 (K): N 114.815 114.815 116.142 -1.327 RESID 510 (K): HA 3.954 3.954 4.225 -0.271 RESID 510 (K): C 178.026 178.026 178.026 0.000 RESID 510 (K): CA 59.144 59.144 57.890 1.254 RESID 510 (K): CB 32.697 32.697 32.482 0.215 RESID 510 (K): H 8.376 8.376 7.336 1.040 RESID 511 (G): N 104.635 104.635 106.441 -1.806 RESID 511 (G): C 172.558 172.558 173.702 -1.144 RESID 511 (G): CA 45.505 45.505 44.908 0.597 RESID 511 (G): H 7.593 7.593 7.613 -0.020 RESID 512 (D): N 120.111 120.111 118.393 1.718 RESID 512 (D): HA 4.995 4.995 4.647 0.348 RESID 512 (D): CA 52.583 52.583 52.621 -0.038 RESID 512 (D): CB 43.957 43.957 43.399 0.558 RESID 512 (D): H 7.065 7.065 7.188 -0.123 RESID 513 (N): HA 4.448 4.448 4.544 -0.096 RESID 513 (N): C 176.736 176.736 177.250 -0.514 RESID 513 (N): CA 55.892 55.892 55.297 0.595 RESID 513 (N): CB 38.085 38.085 38.852 -0.767 RESID 514 (R): N 118.917 118.917 119.154 -0.237 RESID 514 (R): HA 4.169 4.169 4.212 -0.043 RESID 514 (R): C 176.145 176.145 178.506 -2.361 RESID 514 (R): CA 58.062 58.062 58.512 -0.450 RESID 514 (R): CB 30.666 30.666 30.124 0.542 RESID 514 (R): H 8.581 8.581 8.096 0.485 RESID 515 (F): N 113.226 113.226 118.342 -5.116 RESID 515 (F): HA 5.779 5.779 4.698 1.081 RESID 515 (F): C 176.587 176.587 177.017 -0.430 RESID 515 (F): CA 56.064 56.064 56.238 -0.174 RESID 515 (F): CB 38.571 38.571 37.603 0.968 RESID 515 (F): H 7.600 7.600 8.590 -0.990 RESID 516 (S): N 116.620 116.620 116.192 0.428 RESID 516 (S): HA 4.049 4.049 4.177 -0.128 RESID 516 (S): C 178.564 178.564 176.262 2.302 RESID 516 (S): CA 62.683 62.683 61.129 1.554 RESID 516 (S): CB 62.150 62.150 63.068 -0.918 RESID 516 (S): H 7.532 7.532 7.480 0.052 RESID 517 (M): N 124.356 124.356 119.962 4.394 RESID 517 (M): HA 3.991 3.991 4.172 -0.181 RESID 517 (M): C 178.066 178.066 177.569 0.497 RESID 517 (M): CA 59.462 59.462 57.512 1.950 RESID 517 (M): CB 31.596 31.596 32.107 -0.511 RESID 517 (M): H 9.291 9.291 7.772 1.519 RESID 518 (L): N 123.835 123.835 120.761 3.074 RESID 518 (L): HA 3.921 3.921 3.975 -0.054 RESID 518 (L): C 178.217 178.217 178.633 -0.416 RESID 518 (L): CA 58.140 58.140 58.049 0.091 RESID 518 (L): CB 41.332 41.332 41.656 -0.324 RESID 518 (L): H 8.615 8.615 7.770 0.845 RESID 519 (V): N 118.876 118.876 117.713 1.163 RESID 519 (V): HA 3.305 3.305 3.678 -0.373 RESID 519 (V): C 178.174 178.174 177.498 0.676 RESID 519 (V): CA 67.850 67.850 65.767 2.083 RESID 519 (V): CB 31.701 31.701 31.538 0.163 RESID 519 (V): H 9.059 9.059 7.632 1.427 RESID 520 (A): N 122.184 122.184 120.743 1.441 RESID 520 (A): HA 4.156 4.156 4.213 -0.057 RESID 520 (A): C 180.310 180.310 178.894 1.416 RESID 520 (A): CA 55.066 55.066 54.387 0.679 RESID 520 (A): CB 17.806 17.806 18.788 -0.982 RESID 520 (A): H 7.482 7.482 7.351 0.131 RESID 521 (A): N 123.379 123.379 122.413 0.966 RESID 521 (A): HA 4.102 4.102 3.978 0.124 RESID 521 (A): C 178.705 178.705 179.536 -0.831 RESID 521 (A): CA 54.908 54.908 55.007 -0.099 RESID 521 (A): CB 17.871 17.871 18.348 -0.477 RESID 521 (A): H 8.286 8.286 8.281 0.005 RESID 522 (I): N 120.263 120.263 118.302 1.961 RESID 522 (I): HA 3.304 3.304 3.585 -0.281 RESID 522 (I): C 178.025 178.025 177.707 0.318 RESID 522 (I): CA 65.979 65.979 64.596 1.383 RESID 522 (I): CB 38.367 38.367 37.578 0.789 RESID 522 (I): H 8.900 8.900 8.543 0.357 RESID 523 (Q): N 118.959 118.959 120.357 -1.398 RESID 523 (Q): HA 4.188 4.188 4.204 -0.016 RESID 523 (Q): C 180.253 180.253 178.445 1.808 RESID 523 (Q): CA 58.593 58.593 58.522 0.071 RESID 523 (Q): CB 27.632 27.632 28.324 -0.692 RESID 523 (Q): H 7.898 7.898 7.768 0.130 RESID 524 (S): N 118.150 118.150 114.013 4.137 RESID 524 (S): HA 4.188 4.188 4.295 -0.107 RESID 524 (S): C 175.635 175.635 175.957 -0.322 RESID 524 (S): CA 61.732 61.732 60.070 1.662 RESID 524 (S): CB 63.140 63.140 63.127 0.014 RESID 524 (S): H 8.405 8.405 8.101 0.304 RESID 525 (A): N 119.360 119.360 121.782 -2.422 RESID 525 (A): HA 4.368 4.368 4.351 0.017 RESID 525 (A): C 176.960 176.960 177.821 -0.861 RESID 525 (A): CA 52.156 52.156 52.571 -0.415 RESID 525 (A): CB 19.947 19.947 19.625 0.322 RESID 525 (A): H 8.277 8.277 7.692 0.585 RESID 526 (G): N 105.968 105.968 106.920 -0.952 RESID 526 (G): C 176.602 176.602 175.405 1.197 RESID 526 (G): CA 46.475 46.475 45.311 1.164 RESID 526 (G): H 7.789 7.789 7.470 0.319 RESID 527 (L): N 118.466 118.466 118.638 -0.172 RESID 527 (L): HA 4.453 4.453 4.651 -0.198 RESID 527 (L): C 175.805 175.805 177.478 -1.673 RESID 527 (L): CA 54.816 54.816 54.025 0.791 RESID 527 (L): CB 45.181 45.181 40.486 4.695 RESID 527 (L): H 8.088 8.088 8.011 0.077 RESID 528 (T): N 118.037 118.037 114.496 3.541 RESID 528 (T): HA 3.539 3.539 3.969 -0.430 RESID 528 (T): C 175.526 175.526 175.244 0.282 RESID 528 (T): CA 66.828 66.828 66.168 0.660 RESID 528 (T): CB 68.754 68.754 68.466 0.288 RESID 528 (T): H 7.593 7.593 7.752 -0.159 RESID 529 (E): N 117.711 117.711 118.680 -0.969 RESID 529 (E): HA 3.972 3.972 4.048 -0.076 RESID 529 (E): C 179.395 179.395 178.241 1.154 RESID 529 (E): CA 59.788 59.788 58.816 0.972 RESID 529 (E): CB 28.458 28.458 28.854 -0.396 RESID 529 (E): H 8.304 8.304 8.541 -0.237 RESID 530 (T): N 116.155 116.155 116.961 -0.806 RESID 530 (T): HA 3.756 3.756 4.074 -0.318 RESID 530 (T): C 175.838 175.838 176.212 -0.374 RESID 530 (T): CA 67.156 67.156 66.219 0.937 RESID 530 (T): CB 69.159 69.159 68.764 0.395 RESID 530 (T): H 7.692 7.692 7.436 0.256 RESID 531 (L): N 116.655 116.655 118.511 -1.856 RESID 531 (L): HA 3.921 3.921 4.058 -0.137 RESID 531 (L): C 176.177 176.177 177.271 -1.094 RESID 531 (L): CA 55.553 55.553 54.450 1.103 RESID 531 (L): CB 41.533 41.533 39.590 1.943 RESID 531 (L): H 7.103 7.103 7.460 -0.357 RESID 532 (N): N 118.711 118.711 117.235 1.476 RESID 532 (N): HA 4.976 4.976 4.598 0.378 RESID 532 (N): C 174.819 174.819 175.560 -0.741 RESID 532 (N): CA 52.121 52.121 53.836 -1.715 RESID 532 (N): CB 40.989 40.989 39.375 1.614 RESID 532 (N): H 7.735 7.735 7.238 0.497 RESID 533 (R): N 119.777 119.777 120.425 -0.648 RESID 533 (R): HA 4.529 4.529 4.524 0.005 RESID 533 (R): C 175.340 175.340 175.365 -0.025 RESID 533 (R): CA 55.624 55.624 54.992 0.632 RESID 533 (R): CB 32.805 32.805 31.569 1.236 RESID 533 (R): H 7.287 7.287 7.568 -0.281 RESID 534 (E): N 120.198 120.198 118.830 1.368 RESID 534 (E): HA 4.235 4.235 4.227 0.008 RESID 534 (E): C 176.305 176.305 176.839 -0.534 RESID 534 (E): CA 57.738 57.738 56.302 1.436 RESID 534 (E): CB 29.694 29.694 30.612 -0.918 RESID 534 (E): H 8.517 8.517 8.583 -0.066 RESID 535 (G): N 111.018 111.018 106.462 4.556 RESID 535 (G): C 170.570 170.570 172.387 -1.817 RESID 535 (G): CA 44.825 44.825 44.612 0.213 RESID 535 (G): H 7.955 7.955 8.610 -0.655 RESID 536 (V): N 114.867 114.867 119.025 -4.158 RESID 536 (V): HA 4.128 4.128 4.588 -0.460 RESID 536 (V): C 173.020 173.020 173.682 -0.662 RESID 536 (V): CA 59.407 59.407 59.721 -0.314 RESID 536 (V): CB 33.682 33.682 33.439 0.243 RESID 536 (V): H 7.198 7.198 7.921 -0.723 RESID 537 (Y): N 117.363 117.363 121.856 -4.493 RESID 537 (Y): HA 5.199 5.199 5.048 0.151 RESID 537 (Y): C 176.278 176.278 174.924 1.354 RESID 537 (Y): CA 56.770 56.770 57.191 -0.421 RESID 537 (Y): CB 42.544 42.544 42.803 -0.259 RESID 537 (Y): H 7.507 7.507 8.416 -0.909 RESID 538 (T): N 117.120 117.120 119.273 -2.153 RESID 538 (T): HA 4.781 4.781 4.843 -0.062 RESID 538 (T): C 173.406 173.406 173.152 0.254 RESID 538 (T): CA 62.197 62.197 61.932 0.265 RESID 538 (T): CB 70.922 70.922 69.556 1.366 RESID 538 (T): H 7.906 7.906 9.108 -1.202 RESID 539 (V): N 126.768 126.768 127.385 -0.617 RESID 539 (V): HA 4.603 4.603 4.698 -0.095 RESID 539 (V): C 174.038 174.038 174.363 -0.325 RESID 539 (V): CA 61.168 61.168 60.771 0.397 RESID 539 (V): CB 33.995 33.995 32.537 1.458 RESID 539 (V): H 9.154 9.154 9.008 0.146 RESID 540 (F): N 128.517 128.517 127.332 1.185 RESID 540 (F): HA 5.331 5.331 5.084 0.247 RESID 540 (F): C 173.429 173.429 175.260 -1.831 RESID 540 (F): CA 57.682 57.682 56.679 1.003 RESID 540 (F): CB 38.449 38.449 39.400 -0.951 RESID 540 (F): H 9.087 9.087 8.568 0.519 RESID 541 (A): N 125.981 125.981 130.178 -4.197 RESID 541 (A): HA 4.583 4.583 4.820 -0.237 RESID 541 (A): CA 48.996 48.996 48.788 0.207 RESID 541 (A): CB 23.007 23.007 19.246 3.761 RESID 541 (A): H 8.666 8.666 8.613 0.053 RESID 542 (P): HA 5.017 5.017 5.200 -0.183 RESID 542 (P): C 177.809 177.809 177.242 0.567 RESID 542 (P): CA 61.079 61.079 62.011 -0.932 RESID 542 (P): CB 31.835 31.835 31.781 0.054 RESID 543 (T): N 112.053 112.053 115.039 -2.986 RESID 543 (T): HA 4.464 4.464 4.418 0.046 RESID 543 (T): C 176.413 176.413 175.986 0.427 RESID 543 (T): CA 60.762 60.762 59.757 1.005 RESID 543 (T): CB 71.542 71.542 70.403 1.139 RESID 543 (T): H 7.731 7.731 8.224 -0.493 RESID 544 (N): N 119.183 119.183 119.563 -0.380 RESID 544 (N): HA 4.700 4.700 4.532 0.168 RESID 544 (N): C 178.324 178.324 177.353 0.971 RESID 544 (N): CA 56.306 56.306 57.202 -0.896 RESID 544 (N): CB 37.206 37.206 38.355 -1.149 RESID 544 (N): H 8.883 8.883 8.950 -0.067 RESID 545 (E): N 118.549 118.549 118.668 -0.119 RESID 545 (E): C 178.200 178.200 178.223 -0.023 RESID 545 (E): CA 59.936 59.936 59.825 0.111 RESID 545 (E): CB 29.347 29.347 28.956 0.391 RESID 545 (E): H 8.283 8.283 8.833 -0.550 RESID 546 (A): N 122.120 122.120 121.868 0.252 RESID 546 (A): HA 4.044 4.044 4.087 -0.043 RESID 546 (A): C 180.432 180.432 179.386 1.046 RESID 546 (A): CA 55.069 55.069 54.580 0.489 RESID 546 (A): CB 19.593 19.593 18.441 1.152 RESID 546 (A): H 7.485 7.485 7.327 0.158 RESID 547 (F): N 115.213 115.213 117.036 -1.823 RESID 547 (F): HA 4.046 4.046 4.271 -0.225 RESID 547 (F): C 179.098 179.098 177.698 1.400 RESID 547 (F): CA 62.105 62.105 61.109 0.996 RESID 547 (F): CB 39.759 39.759 38.523 1.236 RESID 547 (F): H 7.363 7.363 7.577 -0.214 RESID 548 (R): N 118.451 118.451 119.485 -1.034 RESID 548 (R): HA 3.989 3.989 4.177 -0.188 RESID 548 (R): C 176.382 176.382 177.250 -0.868 RESID 548 (R): CA 58.915 58.915 58.007 0.908 RESID 548 (R): CB 30.150 30.150 30.534 -0.384 RESID 548 (R): H 8.266 8.266 8.188 0.078 RESID 549 (A): N 118.978 118.978 121.236 -2.258 RESID 549 (A): HA 4.279 4.279 4.328 -0.049 RESID 549 (A): C 178.745 178.745 178.327 0.418 RESID 549 (A): CA 52.652 52.652 52.405 0.247 RESID 549 (A): CB 18.947 18.947 19.161 -0.214 RESID 549 (A): H 7.416 7.416 7.599 -0.183 RESID 550 (L): N 119.842 119.842 121.339 -1.497 RESID 550 (L): HA 4.531 4.531 4.241 0.290 RESID 550 (L): CA 53.313 53.313 54.074 -0.761 RESID 550 (L): CB 42.418 42.418 41.618 0.800 RESID 550 (L): H 7.138 7.138 7.351 -0.213 RESID 551 (P): HA 4.789 4.789 4.869 -0.080 RESID 551 (P): CA 61.784 61.784 60.863 0.921 RESID 551 (P): CB 31.342 31.342 31.427 -0.085 RESID 552 (P): HA 4.115 4.115 4.125 -0.010 RESID 552 (P): CA 66.346 66.346 66.022 0.324 RESID 552 (P): CB 33.383 33.383 31.961 1.422 RESID 553 (R): C 179.024 179.024 178.935 0.089 RESID 553 (R): CA 59.454 59.454 59.923 -0.469 RESID 553 (R): CB 29.694 29.694 29.889 -0.195 RESID 554 (E): N 119.712 119.712 118.804 0.908 RESID 554 (E): HA 4.366 4.366 4.239 0.127 RESID 554 (E): C 178.437 178.437 178.733 -0.296 RESID 554 (E): CA 58.362 58.362 58.379 -0.017 RESID 554 (E): CB 29.727 29.727 29.296 0.431 RESID 554 (E): H 7.526 7.526 7.771 -0.245 RESID 555 (R): N 120.112 120.112 121.110 -0.998 RESID 555 (R): HA 3.845 3.845 3.956 -0.111 RESID 555 (R): C 177.902 177.902 178.593 -0.691 RESID 555 (R): CA 60.362 60.362 60.148 0.214 RESID 555 (R): CB 30.295 30.295 30.295 -0.000 RESID 555 (R): H 8.452 8.452 8.829 -0.377 RESID 556 (S): N 111.829 111.829 113.856 -2.027 RESID 556 (S): HA 4.138 4.138 4.115 0.023 RESID 556 (S): C 177.151 177.151 175.837 1.314 RESID 556 (S): CA 61.661 61.661 61.998 -0.338 RESID 556 (S): CB 62.874 62.874 62.812 0.062 RESID 556 (S): H 8.200 8.200 7.851 0.349 RESID 557 (R): N 122.459 122.459 122.002 0.457 RESID 557 (R): HA 4.068 4.068 4.139 -0.071 RESID 557 (R): C 178.190 178.190 178.902 -0.712 RESID 557 (R): CA 59.121 59.121 59.012 0.109 RESID 557 (R): CB 30.508 30.508 30.264 0.244 RESID 557 (R): H 7.589 7.589 7.268 0.321 RESID 558 (L): N 117.826 117.826 121.307 -3.481 RESID 558 (L): HA 4.109 4.109 4.180 -0.071 RESID 558 (L): C 177.217 177.217 178.718 -1.501 RESID 558 (L): CA 57.778 57.778 57.857 -0.079 RESID 558 (L): CB 42.428 42.428 42.175 0.253 RESID 558 (L): H 8.034 8.034 8.598 -0.564 RESID 559 (L): N 112.187 112.187 116.268 -4.081 RESID 559 (L): HA 4.211 4.211 4.395 -0.184 RESID 559 (L): C 179.037 179.037 177.399 1.638 RESID 559 (L): CA 56.250 56.250 55.276 0.974 RESID 559 (L): CB 41.186 41.186 41.017 0.169 RESID 559 (L): H 7.844 7.844 8.435 -0.591 RESID 560 (G): N 104.550 104.550 107.104 -2.554 RESID 560 (G): C 173.292 173.292 173.276 0.016 RESID 560 (G): CA 45.525 45.525 44.885 0.640 RESID 560 (G): H 7.565 7.565 7.630 -0.065 RESID 561 (D): N 120.720 120.720 120.240 0.480 RESID 561 (D): HA 4.896 4.896 4.831 0.065 RESID 561 (D): C 174.791 174.791 175.730 -0.939 RESID 561 (D): CA 52.557 52.557 53.130 -0.573 RESID 561 (D): CB 42.146 42.146 43.474 -1.328 RESID 561 (D): H 7.255 7.255 7.498 -0.243 RESID 562 (A): N 126.814 126.814 128.044 -1.230 RESID 562 (A): HA 4.041 4.041 4.131 -0.090 RESID 562 (A): C 180.100 180.100 178.650 1.450 RESID 562 (A): CA 55.682 55.682 55.004 0.678 RESID 562 (A): CB 18.903 18.903 19.008 -0.105 RESID 562 (A): H 8.674 8.674 8.674 -0.000 RESID 563 (K): N 118.169 118.169 118.675 -0.506 RESID 563 (K): HA 4.157 4.157 3.986 0.171 RESID 563 (K): C 179.513 179.513 178.159 1.354 RESID 563 (K): CA 59.404 59.404 59.599 -0.195 RESID 563 (K): CB 31.966 31.966 32.446 -0.480 RESID 563 (K): H 8.143 8.143 7.925 0.218 RESID 564 (E): N 121.540 121.540 119.180 2.360 RESID 564 (E): HA 4.265 4.265 4.061 0.204 RESID 564 (E): C 179.400 179.400 179.233 0.167 RESID 564 (E): CA 58.381 58.381 59.388 -1.007 RESID 564 (E): CB 29.262 29.262 29.265 -0.003 RESID 564 (E): H 7.812 7.812 8.448 -0.636 RESID 565 (L): N 120.816 120.816 119.990 0.826 RESID 565 (L): HA 4.114 4.114 3.966 0.147 RESID 565 (L): C 178.632 178.632 178.905 -0.273 RESID 565 (L): CA 58.006 58.006 57.843 0.163 RESID 565 (L): CB 41.401 41.401 41.571 -0.170 RESID 565 (L): H 8.757 8.757 7.678 1.079 RESID 566 (A): N 118.909 118.909 120.825 -1.916 RESID 566 (A): HA 3.916 3.916 3.871 0.045 RESID 566 (A): C 178.874 178.874 179.641 -0.767 RESID 566 (A): CA 55.967 55.967 55.343 0.624 RESID 566 (A): CB 18.119 18.119 17.998 0.121 RESID 566 (A): H 8.058 8.058 8.230 -0.172 RESID 567 (N): N 115.314 115.314 117.168 -1.854 RESID 567 (N): HA 4.442 4.442 4.463 -0.021 RESID 567 (N): C 176.598 176.598 177.671 -1.073 RESID 567 (N): CA 57.146 57.146 56.152 0.994 RESID 567 (N): CB 39.032 39.032 38.583 0.449 RESID 567 (N): H 7.478 7.478 8.150 -0.672 RESID 568 (I): N 117.111 117.111 119.175 -2.064 RESID 568 (I): HA 3.996 3.996 3.992 0.004 RESID 568 (I): C 179.707 179.707 177.986 1.721 RESID 568 (I): CA 63.604 63.604 62.651 0.953 RESID 568 (I): CB 37.428 37.428 37.392 0.036 RESID 568 (I): H 8.027 8.027 7.791 0.236 RESID 569 (L): N 121.388 121.388 122.049 -0.661 RESID 569 (L): HA 4.100 4.100 4.149 -0.049 RESID 569 (L): C 179.729 179.729 179.267 0.462 RESID 569 (L): CA 58.592 58.592 57.826 0.766 RESID 569 (L): CB 41.914 41.914 41.450 0.464 RESID 569 (L): H 8.985 8.985 8.573 0.412 RESID 570 (K): N 116.226 116.226 117.936 -1.710 RESID 570 (K): HA 3.938 3.938 4.042 -0.104 RESID 570 (K): C 177.620 177.620 178.750 -1.130 RESID 570 (K): CA 60.800 60.800 59.283 1.517 RESID 570 (K): CB 32.441 32.441 32.242 0.199 RESID 570 (K): H 8.525 8.525 8.092 0.433 RESID 571 (Y): N 120.076 120.076 117.240 2.836 RESID 571 (Y): HA 4.624 4.624 4.453 0.171 RESID 571 (Y): C 171.915 171.915 175.833 -3.918 RESID 571 (Y): CA 58.886 58.886 59.124 -0.238 RESID 571 (Y): CB 38.763 38.763 38.789 -0.026 RESID 571 (Y): H 7.624 7.624 7.680 -0.056 RESID 572 (H): N 108.895 108.895 115.416 -6.521 RESID 572 (H): HA 4.191 4.191 4.587 -0.396 RESID 572 (H): C 173.852 173.852 174.850 -0.998 RESID 572 (H): CA 58.870 58.870 58.430 0.440 RESID 572 (H): CB 28.158 28.158 30.877 -2.719 RESID 572 (H): H 7.532 7.532 7.732 -0.200 RESID 573 (I): N 117.580 117.580 119.976 -2.396 RESID 573 (I): HA 5.209 5.209 4.542 0.667 RESID 573 (I): C 175.691 175.691 174.795 0.896 RESID 573 (I): CA 59.627 59.627 60.664 -1.037 RESID 573 (I): CB 40.690 40.690 38.770 1.920 RESID 573 (I): H 7.310 7.310 7.413 -0.103 RESID 574 (G): N 111.704 111.704 113.854 -2.150 RESID 574 (G): C 173.963 173.963 173.404 0.559 RESID 574 (G): CA 43.935 43.935 43.720 0.215 RESID 574 (G): H 10.187 10.187 9.129 1.058 RESID 575 (D): N 120.565 120.565 120.872 -0.307 RESID 575 (D): HA 4.768 4.768 4.658 0.110 RESID 575 (D): C 174.774 174.774 175.619 -0.845 RESID 575 (D): CA 53.727 53.727 54.306 -0.579 RESID 575 (D): CB 40.836 40.836 42.151 -1.315 RESID 575 (D): H 8.356 8.356 8.305 0.051 RESID 576 (E): N 114.303 114.303 117.779 -3.476 RESID 576 (E): HA 4.471 4.471 4.543 -0.072 RESID 576 (E): C 175.374 175.374 175.909 -0.535 RESID 576 (E): CA 54.487 54.487 54.408 0.079 RESID 576 (E): CB 33.319 33.319 32.567 0.752 RESID 576 (E): H 7.271 7.271 8.159 -0.888 RESID 577 (I): N 120.967 120.967 126.460 -5.493 RESID 577 (I): HA 3.577 3.577 4.508 -0.931 RESID 577 (I): C 174.824 174.824 175.630 -0.806 RESID 577 (I): CA 62.328 62.328 61.463 0.865 RESID 577 (I): CB 38.410 38.410 38.234 0.176 RESID 577 (I): H 8.498 8.498 8.665 -0.167 RESID 578 (L): N 132.772 132.772 130.993 1.779 RESID 578 (L): HA 4.772 4.772 4.849 -0.077 RESID 578 (L): C 174.159 174.159 174.934 -0.775 RESID 578 (L): CA 53.897 53.897 53.793 0.104 RESID 578 (L): CB 44.049 44.049 44.951 -0.902 RESID 578 (L): H 7.992 7.992 8.190 -0.198 RESID 579 (V): N 118.382 118.382 122.233 -3.851 RESID 579 (V): HA 4.771 4.771 4.774 -0.003 RESID 579 (V): C 178.418 178.418 176.622 1.796 RESID 579 (V): CA 59.503 59.503 59.741 -0.238 RESID 579 (V): CB 33.434 33.434 34.137 -0.703 RESID 579 (V): H 7.954 7.954 8.233 -0.279 RESID 580 (S): N 121.875 121.875 118.479 3.396 RESID 580 (S): HA 3.838 3.838 4.226 -0.388 RESID 580 (S): C 177.145 177.145 176.325 0.820 RESID 580 (S): CA 62.909 62.909 61.743 1.166 RESID 580 (S): CB 62.215 62.215 62.704 -0.489 RESID 580 (S): H 11.083 11.083 8.885 2.198 RESID 581 (G): N 107.458 107.458 107.391 0.067 RESID 581 (G): C 174.750 174.750 174.321 0.429 RESID 581 (G): CA 45.939 45.939 45.109 0.830 RESID 581 (G): H 8.277 8.277 8.414 -0.137 RESID 582 (G): N 107.852 107.852 107.862 -0.010 RESID 582 (G): C 174.378 174.378 174.674 -0.296 RESID 582 (G): CA 44.526 44.526 44.511 0.015 RESID 582 (G): H 8.246 8.246 7.778 0.468 RESID 583 (I): N 120.968 120.968 121.650 -0.682 RESID 583 (I): HA 3.817 3.817 4.026 -0.209 RESID 583 (I): C 175.640 175.640 176.587 -0.947 RESID 583 (I): CA 62.947 62.947 62.740 0.207 RESID 583 (I): CB 39.088 39.088 38.815 0.273 RESID 583 (I): H 7.306 7.306 7.438 -0.132 RESID 584 (G): N 112.093 112.093 107.723 4.370 RESID 584 (G): C 173.086 173.086 174.848 -1.762 RESID 584 (G): CA 45.544 45.544 44.850 0.694 RESID 584 (G): H 7.947 7.947 8.403 -0.456 RESID 585 (A): N 125.044 125.044 125.020 0.024 RESID 585 (A): HA 4.314 4.314 4.010 0.304 RESID 585 (A): C 177.355 177.355 175.570 1.785 RESID 585 (A): CA 54.149 54.149 53.616 0.533 RESID 585 (A): CB 19.671 19.671 18.443 1.228 RESID 585 (A): H 8.295 8.295 8.508 -0.213 RESID 586 (L): N 118.525 118.525 117.800 0.725 RESID 586 (L): HA 4.713 4.713 4.905 -0.192 RESID 586 (L): C 175.568 175.568 175.016 0.552 RESID 586 (L): CA 56.164 56.164 54.609 1.555 RESID 586 (L): CB 43.695 43.695 46.084 -2.389 RESID 586 (L): H 7.804 7.804 7.928 -0.124 RESID 587 (V): N 128.017 128.017 122.345 5.672 RESID 587 (V): HA 4.303 4.303 4.388 -0.085 RESID 587 (V): C 174.137 174.137 174.706 -0.569 RESID 587 (V): CA 61.394 61.394 60.204 1.190 RESID 587 (V): CB 35.715 35.715 35.599 0.116 RESID 587 (V): H 9.514 9.514 8.878 0.636 RESID 588 (R): N 125.361 125.361 124.603 0.758 RESID 588 (R): HA 5.264 5.264 4.448 0.816 RESID 588 (R): C 174.993 174.993 175.397 -0.404 RESID 588 (R): CA 54.767 54.767 54.655 0.112 RESID 588 (R): CB 30.134 30.134 29.226 0.908 RESID 588 (R): H 8.616 8.616 8.363 0.253 RESID 589 (L): N 128.011 128.011 127.749 0.262 RESID 589 (L): HA 4.568 4.568 4.600 -0.032 RESID 589 (L): C 174.937 174.937 175.476 -0.539 RESID 589 (L): CA 53.169 53.169 53.189 -0.020 RESID 589 (L): CB 46.013 46.013 43.958 2.055 RESID 589 (L): H 8.814 8.814 7.897 0.917 RESID 590 (K): N 129.467 129.467 127.217 2.250 RESID 590 (K): HA 4.028 4.028 4.919 -0.891 RESID 590 (K): C 174.523 174.523 176.355 -1.832 RESID 590 (K): CA 58.450 58.450 55.979 2.471 RESID 590 (K): CB 32.398 32.398 34.064 -1.666 RESID 590 (K): H 9.414 9.414 8.966 0.448 RESID 591 (S): N 121.877 121.877 117.886 3.991 RESID 591 (S): HA 5.622 5.622 5.122 0.500 RESID 591 (S): C 178.072 178.072 176.080 1.992 RESID 591 (S): CA 58.281 58.281 56.693 1.588 RESID 591 (S): CB 67.446 67.446 65.614 1.832 RESID 591 (S): H 7.965 7.965 8.942 -0.977 RESID 592 (L): N 121.378 121.378 121.382 -0.004 RESID 592 (L): HA 4.303 4.303 4.205 0.098 RESID 592 (L): C 178.509 178.509 178.433 0.076 RESID 592 (L): CA 57.264 57.264 57.201 0.063 RESID 592 (L): CB 41.391 41.391 41.106 0.285 RESID 592 (L): H 9.327 9.327 8.908 0.419 RESID 593 (Q): N 119.354 119.354 118.061 1.293 RESID 593 (Q): C 176.197 176.197 177.275 -1.078 RESID 593 (Q): CA 56.498 56.498 57.952 -1.454 RESID 593 (Q): CB 27.279 27.279 29.532 -2.252 RESID 593 (Q): H 7.526 7.526 7.947 -0.421 RESID 594 (G): N 109.497 109.497 108.142 1.355 RESID 594 (G): C 174.379 174.379 173.849 0.530 RESID 594 (G): CA 45.468 45.468 44.847 0.621 RESID 594 (G): H 7.632 7.632 8.140 -0.508 RESID 595 (D): N 121.403 121.403 121.928 -0.525 RESID 595 (D): HA 4.900 4.900 4.785 0.115 RESID 595 (D): C 177.399 177.399 174.781 2.618 RESID 595 (D): CA 54.569 54.569 53.218 1.351 RESID 595 (D): CB 41.291 41.291 42.697 -1.406 RESID 595 (D): H 8.835 8.835 7.999 0.836 RESID 596 (K): N 119.362 119.362 119.473 -0.111 RESID 596 (K): HA 5.044 5.044 4.945 0.099 RESID 596 (K): C 176.620 176.620 175.161 1.459 RESID 596 (K): CA 56.128 56.128 54.529 1.599 RESID 596 (K): CB 33.880 33.880 34.185 -0.305 RESID 596 (K): H 9.018 9.018 8.369 0.649 RESID 597 (L): N 125.543 125.543 122.756 2.787 RESID 597 (L): HA 4.354 4.354 4.356 -0.002 RESID 597 (L): C 176.218 176.218 176.378 -0.160 RESID 597 (L): CA 53.937 53.937 54.030 -0.093 RESID 597 (L): CB 45.114 45.114 42.896 2.218 RESID 597 (L): H 9.304 9.304 9.030 0.274 RESID 598 (E): N 121.122 121.122 124.601 -3.479 RESID 598 (E): HA 4.638 4.638 4.390 0.248 RESID 598 (E): C 175.099 175.099 175.099 0.000 RESID 598 (E): CA 55.729 55.729 54.908 0.821 RESID 598 (E): CB 30.554 30.554 28.851 1.703 RESID 598 (E): H 8.314 8.314 9.094 -0.780 RESID 599 (V): N 130.705 130.705 128.001 2.704 RESID 599 (V): HA 5.043 5.043 5.007 0.036 RESID 599 (V): C 173.758 173.758 174.942 -1.184 RESID 599 (V): CA 61.106 61.106 60.996 0.110 RESID 599 (V): CB 32.772 32.772 32.395 0.377 RESID 599 (V): H 9.330 9.330 7.756 1.574 RESID 600 (S): N 119.932 119.932 121.617 -1.685 RESID 600 (S): HA 4.942 4.942 4.929 0.013 RESID 600 (S): C 171.934 171.934 171.837 0.097 RESID 600 (S): CA 56.624 56.624 56.746 -0.122 RESID 600 (S): CB 67.420 67.420 66.357 1.063 RESID 600 (S): H 9.016 9.016 9.026 -0.010 RESID 601 (L): N 122.984 122.984 124.114 -1.130 RESID 601 (L): HA 5.047 5.047 5.096 -0.049 RESID 601 (L): C 175.753 175.753 174.377 1.376 RESID 601 (L): CA 54.293 54.293 54.849 -0.556 RESID 601 (L): CB 45.099 45.099 45.291 -0.192 RESID 601 (L): H 7.919 7.919 8.825 -0.906 RESID 602 (K): N 126.471 126.471 127.210 -0.739 RESID 602 (K): HA 4.455 4.455 4.669 -0.214 RESID 602 (K): CA 55.698 55.698 55.452 0.247 RESID 602 (K): CB 35.012 35.012 33.478 1.534 RESID 602 (K): H 8.335 8.335 8.929 -0.594 RESID 603 (N): HA 4.293 4.293 4.407 -0.114 RESID 603 (N): C 174.155 174.155 174.695 -0.540 RESID 603 (N): CA 54.747 54.747 54.139 0.608 RESID 603 (N): CB 37.176 37.176 37.214 -0.038 RESID 604 (N): N 108.810 108.810 111.690 -2.880 RESID 604 (N): HA 4.167 4.167 4.271 -0.104 RESID 604 (N): C 173.758 173.758 173.457 0.301 RESID 604 (N): CA 55.175 55.175 54.562 0.613 RESID 604 (N): CB 38.207 38.207 38.249 -0.042 RESID 604 (N): H 8.680 8.680 8.424 0.256 RESID 605 (V): N 121.572 121.572 120.499 1.073 RESID 605 (V): HA 4.288 4.288 4.311 -0.023 RESID 605 (V): C 176.336 176.336 174.746 1.590 RESID 605 (V): CA 62.139 62.139 60.474 1.665 RESID 605 (V): CB 34.436 34.436 32.354 2.082 RESID 605 (V): H 7.908 7.908 7.416 0.492 RESID 606 (V): N 133.223 133.223 129.804 3.419 RESID 606 (V): HA 4.627 4.627 4.801 -0.174 RESID 606 (V): C 174.704 174.704 175.113 -0.409 RESID 606 (V): CA 61.787 61.787 61.255 0.532 RESID 606 (V): CB 32.211 32.211 33.722 -1.511 RESID 606 (V): H 9.418 9.418 8.715 0.703 RESID 607 (S): N 120.743 120.743 123.830 -3.087 RESID 607 (S): HA 5.365 5.365 5.080 0.285 RESID 607 (S): C 171.934 171.934 172.127 -0.193 RESID 607 (S): CA 56.958 56.958 56.821 0.137 RESID 607 (S): CB 66.469 66.469 66.557 -0.088 RESID 607 (S): H 9.123 9.123 9.079 0.044 RESID 608 (V): N 121.138 121.138 120.545 0.593 RESID 608 (V): HA 4.780 4.780 4.769 0.011 RESID 608 (V): C 173.903 173.903 174.295 -0.392 RESID 608 (V): CA 57.399 57.399 60.212 -2.813 RESID 608 (V): CB 33.962 33.962 34.223 -0.261 RESID 608 (V): H 9.144 9.144 8.945 0.199 RESID 609 (N): N 128.266 128.266 127.594 0.672 RESID 609 (N): HA 4.265 4.265 4.324 -0.059 RESID 609 (N): C 175.296 175.296 174.773 0.523 RESID 609 (N): CA 54.008 54.008 54.420 -0.412 RESID 609 (N): CB 35.921 35.921 36.535 -0.614 RESID 609 (N): H 9.783 9.783 9.251 0.532 RESID 610 (K): N 107.513 107.513 110.534 -3.021 RESID 610 (K): HA 3.648 3.648 3.902 -0.254 RESID 610 (K): C 175.617 175.617 175.980 -0.363 RESID 610 (K): CA 58.403 58.403 58.539 -0.136 RESID 610 (K): CB 30.521 30.521 31.660 -1.139 RESID 610 (K): H 8.302 8.302 8.625 -0.323 RESID 611 (E): N 125.401 125.401 119.951 5.450 RESID 611 (E): HA 4.799 4.799 4.738 0.061 RESID 611 (E): CA 52.906 52.906 53.247 -0.341 RESID 611 (E): H 8.565 8.565 7.446 1.119 RESID 612 (P): HA 4.686 4.686 4.617 0.069 RESID 612 (P): C 177.464 177.464 176.144 1.320 RESID 612 (P): CA 62.663 62.663 62.312 0.351 RESID 612 (P): CB 32.151 32.151 32.646 -0.495 RESID 613 (V): N 124.842 124.842 121.688 3.154 RESID 613 (V): HA 4.284 4.284 3.870 0.414 RESID 613 (V): C 176.520 176.520 176.345 0.175 RESID 613 (V): CA 62.290 62.290 62.377 -0.086 RESID 613 (V): CB 32.203 32.203 30.825 1.378 RESID 613 (V): H 9.226 9.226 8.042 1.184 RESID 614 (A): N 132.511 132.511 132.070 0.441 RESID 614 (A): HA 4.337 4.337 4.301 0.036 RESID 614 (A): C 178.395 178.395 177.141 1.254 RESID 614 (A): CA 54.022 54.022 53.280 0.742 RESID 614 (A): CB 19.663 19.663 19.957 -0.294 RESID 614 (A): H 8.910 8.910 8.897 0.013 RESID 615 (E): N 115.091 115.091 116.523 -1.432 RESID 615 (E): HA 4.873 4.873 4.774 0.099 RESID 615 (E): CA 53.488 53.488 54.175 -0.687 RESID 615 (E): H 6.869 6.869 7.769 -0.900 RESID 616 (P): HA 5.644 5.644 5.098 0.546 RESID 616 (P): C 177.124 177.124 176.789 0.335 RESID 616 (P): CA 62.038 62.038 62.600 -0.562 RESID 616 (P): CB 33.662 33.662 32.559 1.103 RESID 617 (D): N 114.361 114.361 118.069 -3.708 RESID 617 (D): HA 3.885 3.885 4.252 -0.367 RESID 617 (D): C 174.982 174.982 174.621 0.361 RESID 617 (D): CA 54.875 54.875 55.268 -0.393 RESID 617 (D): CB 37.661 37.661 40.143 -2.482 RESID 617 (D): H 9.745 9.745 8.533 1.212 RESID 618 (I): N 121.057 121.057 121.682 -0.625 RESID 618 (I): HA 4.039 4.039 4.290 -0.251 RESID 618 (I): C 175.857 175.857 174.555 1.302 RESID 618 (I): CA 62.841 62.841 59.976 2.865 RESID 618 (I): CB 36.496 36.496 39.297 -2.801 RESID 618 (I): H 8.754 8.754 7.581 1.173 RESID 619 (M): N 125.664 125.664 128.634 -2.970 RESID 619 (M): HA 4.604 4.604 4.389 0.215 RESID 619 (M): C 174.825 174.825 174.938 -0.113 RESID 619 (M): CA 55.006 55.006 55.367 -0.361 RESID 619 (M): CB 31.457 31.457 33.474 -2.018 RESID 619 (M): H 8.077 8.077 8.704 -0.627 RESID 620 (A): N 122.929 122.929 128.152 -5.223 RESID 620 (A): HA 4.895 4.895 4.752 0.143 RESID 620 (A): C 177.945 177.945 176.724 1.221 RESID 620 (A): CA 50.023 50.023 50.781 -0.758 RESID 620 (A): CB 23.030 23.030 21.224 1.806 RESID 620 (A): H 8.386 8.386 8.311 0.075 RESID 621 (T): N 111.051 111.051 113.527 -2.476 RESID 621 (T): HA 4.046 4.046 4.258 -0.212 RESID 621 (T): C 176.366 176.366 174.832 1.534 RESID 621 (T): CA 64.526 64.526 64.030 0.496 RESID 621 (T): CB 68.423 68.423 69.089 -0.666 RESID 621 (T): H 9.176 9.176 8.313 0.863 RESID 622 (N): N 117.402 117.402 116.218 1.184 RESID 622 (N): HA 5.034 5.034 5.104 -0.070 RESID 622 (N): C 173.258 173.258 174.619 -1.361 RESID 622 (N): CA 51.163 51.163 51.571 -0.408 RESID 622 (N): CB 37.038 37.038 38.528 -1.490 RESID 622 (N): H 7.970 7.970 8.232 -0.262 RESID 623 (G): N 102.697 102.697 107.057 -4.360 RESID 623 (G): C 169.960 169.960 171.811 -1.851 RESID 623 (G): CA 46.700 46.700 44.868 1.832 RESID 623 (G): H 6.916 6.916 7.237 -0.321 RESID 624 (V): N 120.074 120.074 118.839 1.235 RESID 624 (V): HA 4.882 4.882 4.976 -0.094 RESID 624 (V): C 170.860 170.860 173.560 -2.700 RESID 624 (V): CA 58.597 58.597 59.221 -0.624 RESID 624 (V): CB 34.915 34.915 36.238 -1.323 RESID 624 (V): H 8.474 8.474 8.357 0.117 RESID 625 (V): N 127.537 127.537 123.615 3.922 RESID 625 (V): HA 4.641 4.641 4.842 -0.201 RESID 625 (V): C 172.913 172.913 174.113 -1.200 RESID 625 (V): CA 60.474 60.474 59.834 0.639 RESID 625 (V): CB 34.138 34.138 34.061 0.077 RESID 625 (V): H 9.093 9.093 8.460 0.633 RESID 626 (H): N 124.236 124.236 124.492 -0.256 RESID 626 (H): HA 5.499 5.499 4.906 0.593 RESID 626 (H): C 175.690 175.690 174.982 0.708 RESID 626 (H): CA 53.204 53.204 54.251 -1.047 RESID 626 (H): CB 34.315 34.315 32.531 1.784 RESID 626 (H): H 8.732 8.732 8.857 -0.125 RESID 627 (V): N 124.683 124.683 126.289 -1.606 RESID 627 (V): HA 4.493 4.493 4.428 0.065 RESID 627 (V): C 176.380 176.380 175.986 0.394 RESID 627 (V): CA 64.757 64.757 63.696 1.061 RESID 627 (V): CB 32.888 32.888 31.490 1.398 RESID 627 (V): H 8.827 8.827 8.768 0.059 RESID 628 (I): N 121.094 121.094 119.725 1.369 RESID 628 (I): HA 5.143 5.143 4.845 0.298 RESID 628 (I): C 175.099 175.099 176.012 -0.913 RESID 628 (I): CA 60.255 60.255 59.280 0.975 RESID 628 (I): CB 42.613 42.613 41.428 1.185 RESID 628 (I): H 8.650 8.650 8.842 -0.192 RESID 629 (T): N 108.406 108.406 112.400 -3.994 RESID 629 (T): HA 4.666 4.666 4.450 0.216 RESID 629 (T): C 173.079 173.079 173.977 -0.898 RESID 629 (T): CA 61.373 61.373 62.034 -0.661 RESID 629 (T): CB 68.776 68.776 69.624 -0.848 RESID 629 (T): H 9.359 9.359 8.826 0.533 RESID 630 (N): N 117.726 117.726 116.743 0.983 RESID 630 (N): HA 4.820 4.820 4.911 -0.091 RESID 630 (N): C 172.152 172.152 173.539 -1.387 RESID 630 (N): CA 52.538 52.538 52.135 0.403 RESID 630 (N): CB 43.071 43.071 42.308 0.763 RESID 630 (N): H 7.404 7.404 7.675 -0.271 RESID 631 (V): N 118.213 118.213 120.591 -2.378 RESID 631 (V): HA 3.988 3.988 4.205 -0.217 RESID 631 (V): C 176.686 176.686 175.940 0.746 RESID 631 (V): CA 62.358 62.358 61.827 0.531 RESID 631 (V): CB 32.611 32.611 32.665 -0.054 RESID 631 (V): H 8.137 8.137 8.285 -0.148 RESID 632 (L): N 132.179 132.179 129.558 2.621 RESID 632 (L): HA 4.209 4.209 4.216 -0.007 RESID 632 (L): C 175.569 175.569 176.199 -0.630 RESID 632 (L): CA 55.215 55.215 54.975 0.240 RESID 632 (L): CB 41.473 41.473 41.110 0.363 RESID 632 (L): H 10.917 10.917 8.608 2.309 RESID 633 (Q): N 115.538 115.538 123.559 -8.021 RESID 633 (Q): HA 4.781 4.781 4.728 0.053 RESID 633 (Q): CA 52.392 52.392 52.278 0.114 RESID 633 (Q): H 7.765 7.765 8.334 -0.569 N HA C CA CB H RESID 503 (G): -2.062 ----- 1.456 -0.061 ----- 0.496 RESID 504 (T): -0.690 -0.295 0.132 1.807 2.276 1.168 RESID 505 (V): -1.660 -0.267 -0.444 0.320 0.042 1.639 RESID 506 (M): -1.456 0.221 -0.525 -0.801 -0.263 -0.872 RESID 507 (D): -0.320 -0.291 1.382 1.172 -0.715 -0.260 RESID 508 (V): 1.230 -0.149 0.516 -0.009 -0.340 0.591 RESID 509 (L): -1.009 -0.369 0.993 0.074 0.864 -0.375 RESID 510 (K): -1.327 -0.271 0.000 1.254 0.215 1.040 RESID 511 (G): -1.806 ----- -1.144 0.597 ----- -0.020 RESID 512 (D): 1.718 0.348 ----- -0.038 0.558 -0.123 RESID 513 (N): ----- -0.096 -0.514 0.595 -0.767 ----- RESID 514 (R): -0.237 -0.043 -2.361 -0.450 0.542 0.485 RESID 515 (F): -5.116 1.081 -0.430 -0.174 0.968 -0.990 RESID 516 (S): 0.428 -0.128 2.302 1.554 -0.918 0.052 RESID 517 (M): 4.394 -0.181 0.497 1.950 -0.511 1.519 RESID 518 (L): 3.074 -0.054 -0.416 0.091 -0.324 0.845 RESID 519 (V): 1.163 -0.373 0.676 2.083 0.163 1.427 RESID 520 (A): 1.441 -0.057 1.416 0.679 -0.982 0.131 RESID 521 (A): 0.966 0.124 -0.831 -0.099 -0.477 0.005 RESID 522 (I): 1.961 -0.281 0.318 1.383 0.789 0.357 RESID 523 (Q): -1.398 -0.016 1.808 0.071 -0.692 0.130 RESID 524 (S): 4.137 -0.107 -0.322 1.662 0.014 0.304 RESID 525 (A): -2.422 0.017 -0.861 -0.415 0.322 0.585 RESID 526 (G): -0.952 ----- 1.197 1.164 ----- 0.319 RESID 527 (L): -0.172 -0.198 -1.673 0.791 4.695 0.077 RESID 528 (T): 3.541 -0.430 0.282 0.660 0.288 -0.159 RESID 529 (E): -0.969 -0.076 1.154 0.972 -0.396 -0.237 RESID 530 (T): -0.806 -0.318 -0.374 0.937 0.395 0.256 RESID 531 (L): -1.856 -0.137 -1.094 1.103 1.943 -0.357 RESID 532 (N): 1.476 0.378 -0.741 -1.715 1.614 0.497 RESID 533 (R): -0.648 0.005 -0.025 0.632 1.236 -0.281 RESID 534 (E): 1.368 0.008 -0.534 1.436 -0.918 -0.066 RESID 535 (G): 4.556 ----- -1.817 0.213 ----- -0.655 RESID 536 (V): -4.158 -0.460 -0.662 -0.314 0.243 -0.723 RESID 537 (Y): -4.493 0.151 1.354 -0.421 -0.259 -0.909 RESID 538 (T): -2.153 -0.062 0.254 0.265 1.366 -1.202 RESID 539 (V): -0.617 -0.095 -0.325 0.397 1.458 0.146 RESID 540 (F): 1.185 0.247 -1.831 1.003 -0.951 0.519 RESID 541 (A): -4.197 -0.237 ----- 0.207 3.761 0.053 RESID 542 (P): ----- -0.183 0.567 -0.932 0.054 ----- RESID 543 (T): -2.986 0.046 0.427 1.005 1.139 -0.493 RESID 544 (N): -0.380 0.168 0.971 -0.896 -1.149 -0.067 RESID 545 (E): -0.119 ----- -0.023 0.111 0.391 -0.550 RESID 546 (A): 0.252 -0.043 1.046 0.489 1.152 0.158 RESID 547 (F): -1.823 -0.225 1.400 0.996 1.236 -0.214 RESID 548 (R): -1.034 -0.188 -0.868 0.908 -0.384 0.078 RESID 549 (A): -2.258 -0.049 0.418 0.247 -0.214 -0.183 RESID 550 (L): -1.497 0.290 ----- -0.761 0.800 -0.213 RESID 551 (P): ----- -0.080 ----- 0.921 -0.085 ----- RESID 552 (P): ----- -0.010 ----- 0.324 1.422 ----- RESID 553 (R): ----- ----- 0.089 -0.469 -0.195 ----- RESID 554 (E): 0.908 0.127 -0.296 -0.017 0.431 -0.245 RESID 555 (R): -0.998 -0.111 -0.691 0.214 -0.000 -0.377 RESID 556 (S): -2.027 0.023 1.314 -0.338 0.062 0.349 RESID 557 (R): 0.457 -0.071 -0.712 0.109 0.244 0.321 RESID 558 (L): -3.481 -0.071 -1.501 -0.079 0.253 -0.564 RESID 559 (L): -4.081 -0.184 1.638 0.974 0.169 -0.591 RESID 560 (G): -2.554 ----- 0.016 0.640 ----- -0.065 RESID 561 (D): 0.480 0.065 -0.939 -0.573 -1.328 -0.243 RESID 562 (A): -1.230 -0.090 1.450 0.678 -0.105 -0.000 RESID 563 (K): -0.506 0.171 1.354 -0.195 -0.480 0.218 RESID 564 (E): 2.360 0.204 0.167 -1.007 -0.003 -0.636 RESID 565 (L): 0.826 0.147 -0.273 0.163 -0.170 1.079 RESID 566 (A): -1.916 0.045 -0.767 0.624 0.121 -0.172 RESID 567 (N): -1.854 -0.021 -1.073 0.994 0.449 -0.672 RESID 568 (I): -2.064 0.004 1.721 0.953 0.036 0.236 RESID 569 (L): -0.661 -0.049 0.462 0.766 0.464 0.412 RESID 570 (K): -1.710 -0.104 -1.130 1.517 0.199 0.433 RESID 571 (Y): 2.836 0.171 -3.918 -0.238 -0.026 -0.056 RESID 572 (H): -6.521 -0.396 -0.998 0.440 -2.719 -0.200 RESID 573 (I): -2.396 0.667 0.896 -1.037 1.920 -0.103 RESID 574 (G): -2.150 ----- 0.559 0.215 ----- 1.058 RESID 575 (D): -0.307 0.110 -0.845 -0.579 -1.315 0.051 RESID 576 (E): -3.476 -0.072 -0.535 0.079 0.752 -0.888 RESID 577 (I): -5.493 -0.931 -0.806 0.865 0.176 -0.167 RESID 578 (L): 1.779 -0.077 -0.775 0.104 -0.902 -0.198 RESID 579 (V): -3.851 -0.003 1.796 -0.238 -0.703 -0.279 RESID 580 (S): 3.396 -0.388 0.820 1.166 -0.489 2.198 RESID 581 (G): 0.067 ----- 0.429 0.830 ----- -0.137 RESID 582 (G): -0.010 ----- -0.296 0.015 ----- 0.468 RESID 583 (I): -0.682 -0.209 -0.947 0.207 0.273 -0.132 RESID 584 (G): 4.370 ----- -1.762 0.694 ----- -0.456 RESID 585 (A): 0.024 0.304 1.785 0.533 1.228 -0.213 RESID 586 (L): 0.725 -0.192 0.552 1.555 -2.389 -0.124 RESID 587 (V): 5.672 -0.085 -0.569 1.190 0.116 0.636 RESID 588 (R): 0.758 0.816 -0.404 0.112 0.908 0.253 RESID 589 (L): 0.262 -0.032 -0.539 -0.020 2.055 0.917 RESID 590 (K): 2.250 -0.891 -1.832 2.471 -1.666 0.448 RESID 591 (S): 3.991 0.500 1.992 1.588 1.832 -0.977 RESID 592 (L): -0.004 0.098 0.076 0.063 0.285 0.419 RESID 593 (Q): 1.293 ----- -1.078 -1.454 -2.252 -0.421 RESID 594 (G): 1.355 ----- 0.530 0.621 ----- -0.508 RESID 595 (D): -0.525 0.115 2.618 1.351 -1.406 0.836 RESID 596 (K): -0.111 0.099 1.459 1.599 -0.305 0.649 RESID 597 (L): 2.787 -0.002 -0.160 -0.093 2.218 0.274 RESID 598 (E): -3.479 0.248 0.000 0.821 1.703 -0.780 RESID 599 (V): 2.704 0.036 -1.184 0.110 0.377 1.574 RESID 600 (S): -1.685 0.013 0.097 -0.122 1.063 -0.010 RESID 601 (L): -1.130 -0.049 1.376 -0.556 -0.192 -0.906 RESID 602 (K): -0.739 -0.214 ----- 0.247 1.534 -0.594 RESID 603 (N): ----- -0.114 -0.540 0.608 -0.038 ----- RESID 604 (N): -2.880 -0.104 0.301 0.613 -0.042 0.256 RESID 605 (V): 1.073 -0.023 1.590 1.665 2.082 0.492 RESID 606 (V): 3.419 -0.174 -0.409 0.532 -1.511 0.703 RESID 607 (S): -3.087 0.285 -0.193 0.137 -0.088 0.044 RESID 608 (V): 0.593 0.011 -0.392 -2.813 -0.261 0.199 RESID 609 (N): 0.672 -0.059 0.523 -0.412 -0.614 0.532 RESID 610 (K): -3.021 -0.254 -0.363 -0.136 -1.139 -0.323 RESID 611 (E): 5.450 0.061 ----- -0.341 ----- 1.119 RESID 612 (P): ----- 0.069 1.320 0.351 -0.495 ----- RESID 613 (V): 3.154 0.414 0.175 -0.086 1.378 1.184 RESID 614 (A): 0.441 0.036 1.254 0.742 -0.294 0.013 RESID 615 (E): -1.432 0.099 ----- -0.687 ----- -0.900 RESID 616 (P): ----- 0.546 0.335 -0.562 1.103 ----- RESID 617 (D): -3.708 -0.367 0.361 -0.393 -2.482 1.212 RESID 618 (I): -0.625 -0.251 1.302 2.865 -2.801 1.173 RESID 619 (M): -2.970 0.215 -0.113 -0.361 -2.018 -0.627 RESID 620 (A): -5.223 0.143 1.221 -0.758 1.806 0.075 RESID 621 (T): -2.476 -0.212 1.534 0.496 -0.666 0.863 RESID 622 (N): 1.184 -0.070 -1.361 -0.408 -1.490 -0.262 RESID 623 (G): -4.360 ----- -1.851 1.832 ----- -0.321 RESID 624 (V): 1.235 -0.094 -2.700 -0.624 -1.323 0.117 RESID 625 (V): 3.922 -0.201 -1.200 0.639 0.077 0.633 RESID 626 (H): -0.256 0.593 0.708 -1.047 1.784 -0.125 RESID 627 (V): -1.606 0.065 0.394 1.061 1.398 0.059 RESID 628 (I): 1.369 0.298 -0.913 0.975 1.185 -0.192 RESID 629 (T): -3.994 0.216 -0.898 -0.661 -0.848 0.533 RESID 630 (N): 0.983 -0.091 -1.387 0.403 0.763 -0.271 RESID 631 (V): -2.378 -0.217 0.746 0.531 -0.054 -0.148 RESID 632 (L): 2.621 -0.007 -0.630 0.240 0.363 2.309 RESID 633 (Q): -8.021 0.053 ----- 0.114 ----- -0.569 DATA CS_STAT_INFO N RMS: 2.575 ppm Count: 123 Average Difference: 0.439 +/- 2.548 ppm DATA CS_STAT_INFO HA RMS: 0.310 ppm Count: 136 Average Difference: 0.013 +/- 0.311 ppm DATA CS_STAT_INFO C RMS: 1.114 ppm Count: 123 Average Difference: -0.007 +/- 1.118 ppm DATA CS_STAT_INFO CA RMS: 0.907 ppm Count: 132 Average Difference: -0.343 +/- 0.843 ppm DATA CS_STAT_INFO CB RMS: 1.225 ppm Count: 118 Average Difference: -0.168 +/- 1.218 ppm DATA CS_STAT_INFO HN RMS: 0.660 ppm Count: 123 Average Difference: -0.112 +/- 0.653 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 502 (M): C 175.880 175.880 175.367 0.513 RESID 502 (M): CA 55.950 55.950 55.472 0.478 RESID 502 (M): CB 34.203 34.203 31.462 2.741 RESID 503 (G): N 111.090 111.090 105.163 5.927 RESID 503 (G): C 174.009 174.009 173.007 1.002 RESID 503 (G): CA 44.477 44.477 44.377 0.100 RESID 503 (G): H 8.375 8.375 8.360 0.015 RESID 504 (T): N 111.543 111.543 113.164 -1.621 RESID 504 (T): HA 4.437 4.437 4.541 -0.104 RESID 504 (T): C 176.361 176.361 175.667 0.694 RESID 504 (T): CA 61.972 61.972 59.981 1.991 RESID 504 (T): CB 73.041 73.041 70.818 2.223 RESID 504 (T): H 9.227 9.227 8.160 1.067 RESID 505 (V): N 118.236 118.236 123.292 -5.056 RESID 505 (V): HA 3.253 3.253 3.712 -0.459 RESID 505 (V): C 177.287 177.287 176.708 0.579 RESID 505 (V): CA 67.124 67.124 66.256 0.868 RESID 505 (V): CB 31.497 31.497 31.878 -0.381 RESID 505 (V): H 9.896 9.896 9.475 0.421 RESID 506 (M): N 114.146 114.146 113.404 0.742 RESID 506 (M): HA 4.358 4.358 4.409 -0.051 RESID 506 (M): C 178.126 178.126 177.676 0.450 RESID 506 (M): CA 56.050 56.050 57.376 -1.326 RESID 506 (M): CB 30.608 30.608 31.927 -1.319 RESID 506 (M): H 6.970 6.970 7.967 -0.997 RESID 507 (D): N 120.413 120.413 121.011 -0.598 RESID 507 (D): HA 4.253 4.253 4.641 -0.388 RESID 507 (D): C 179.824 179.824 178.780 1.044 RESID 507 (D): CA 58.147 58.147 56.755 1.392 RESID 507 (D): CB 40.478 40.478 41.581 -1.103 RESID 507 (D): H 7.433 7.433 7.763 -0.330 RESID 508 (V): N 121.366 121.366 120.672 0.694 RESID 508 (V): HA 3.565 3.565 3.657 -0.092 RESID 508 (V): C 179.112 179.112 177.646 1.466 RESID 508 (V): CA 66.149 66.149 66.082 0.067 RESID 508 (V): CB 31.570 31.570 31.774 -0.204 RESID 508 (V): H 8.157 8.157 8.483 -0.326 RESID 509 (L): N 117.252 117.252 118.901 -1.649 RESID 509 (L): HA 4.022 4.022 4.362 -0.340 RESID 509 (L): C 179.092 179.092 178.980 0.112 RESID 509 (L): CA 57.344 57.344 57.142 0.202 RESID 509 (L): CB 41.922 41.922 41.122 0.800 RESID 509 (L): H 7.859 7.859 7.866 -0.007 RESID 510 (K): N 114.815 114.815 118.493 -3.678 RESID 510 (K): HA 3.954 3.954 4.203 -0.249 RESID 510 (K): C 178.026 178.026 178.119 -0.093 RESID 510 (K): CA 59.144 59.144 58.515 0.629 RESID 510 (K): CB 32.697 32.697 32.317 0.380 RESID 510 (K): H 8.376 8.376 7.644 0.732 RESID 511 (G): N 104.635 104.635 106.074 -1.439 RESID 511 (G): C 172.558 172.558 173.919 -1.361 RESID 511 (G): CA 45.505 45.505 44.796 0.709 RESID 511 (G): H 7.593 7.593 7.641 -0.048 RESID 512 (D): N 120.111 120.111 119.512 0.599 RESID 512 (D): HA 4.995 4.995 4.749 0.246 RESID 512 (D): CA 52.583 52.583 52.841 -0.258 RESID 512 (D): CB 43.957 43.957 43.802 0.155 RESID 512 (D): H 7.065 7.065 7.393 -0.328 RESID 513 (N): HA 4.448 4.448 4.456 -0.008 RESID 513 (N): C 176.736 176.736 176.775 -0.039 RESID 513 (N): CA 55.892 55.892 55.081 0.811 RESID 513 (N): CB 38.085 38.085 38.527 -0.442 RESID 514 (R): N 118.917 118.917 120.290 -1.373 RESID 514 (R): HA 4.169 4.169 4.283 -0.114 RESID 514 (R): C 176.145 176.145 177.225 -1.080 RESID 514 (R): CA 58.062 58.062 57.302 0.760 RESID 514 (R): CB 30.666 30.666 29.968 0.699 RESID 514 (R): H 8.581 8.581 8.393 0.188 RESID 515 (F): N 113.226 113.226 117.712 -4.486 RESID 515 (F): HA 5.779 5.779 4.942 0.837 RESID 515 (F): C 176.587 176.587 176.631 -0.044 RESID 515 (F): CA 56.064 56.064 55.194 0.870 RESID 515 (F): CB 38.571 38.571 37.741 0.830 RESID 515 (F): H 7.600 7.600 7.823 -0.223 RESID 516 (S): N 116.620 116.620 117.721 -1.101 RESID 516 (S): HA 4.049 4.049 4.132 -0.083 RESID 516 (S): C 178.564 178.564 176.115 2.449 RESID 516 (S): CA 62.683 62.683 61.969 0.714 RESID 516 (S): CB 62.150 62.150 63.153 -1.003 RESID 516 (S): H 7.532 7.532 7.562 -0.030 RESID 517 (M): N 124.356 124.356 119.934 4.422 RESID 517 (M): HA 3.991 3.991 4.144 -0.153 RESID 517 (M): C 178.066 178.066 177.945 0.121 RESID 517 (M): CA 59.462 59.462 57.617 1.845 RESID 517 (M): CB 31.596 31.596 31.454 0.142 RESID 517 (M): H 9.291 9.291 8.132 1.159 RESID 518 (L): N 123.835 123.835 120.716 3.119 RESID 518 (L): HA 3.921 3.921 4.173 -0.252 RESID 518 (L): C 178.217 178.217 178.241 -0.024 RESID 518 (L): CA 58.140 58.140 57.897 0.243 RESID 518 (L): CB 41.332 41.332 41.520 -0.188 RESID 518 (L): H 8.615 8.615 7.645 0.970 RESID 519 (V): N 118.876 118.876 119.403 -0.527 RESID 519 (V): HA 3.305 3.305 3.497 -0.192 RESID 519 (V): C 178.174 178.174 177.915 0.259 RESID 519 (V): CA 67.850 67.850 67.006 0.844 RESID 519 (V): CB 31.701 31.701 31.224 0.477 RESID 519 (V): H 9.059 9.059 7.846 1.213 RESID 520 (A): N 122.184 122.184 122.054 0.130 RESID 520 (A): HA 4.156 4.156 4.137 0.019 RESID 520 (A): C 180.310 180.310 179.263 1.047 RESID 520 (A): CA 55.066 55.066 54.659 0.407 RESID 520 (A): CB 17.806 17.806 18.311 -0.505 RESID 520 (A): H 7.482 7.482 7.546 -0.064 RESID 521 (A): N 123.379 123.379 122.395 0.984 RESID 521 (A): HA 4.102 4.102 4.002 0.100 RESID 521 (A): C 178.705 178.705 179.544 -0.839 RESID 521 (A): CA 54.908 54.908 55.127 -0.219 RESID 521 (A): CB 17.871 17.871 18.279 -0.408 RESID 521 (A): H 8.286 8.286 7.918 0.368 RESID 522 (I): N 120.263 120.263 118.938 1.325 RESID 522 (I): HA 3.304 3.304 3.554 -0.250 RESID 522 (I): C 178.025 178.025 178.039 -0.014 RESID 522 (I): CA 65.979 65.979 65.401 0.578 RESID 522 (I): CB 38.367 38.367 37.629 0.738 RESID 522 (I): H 8.900 8.900 8.401 0.499 RESID 523 (Q): N 118.959 118.959 120.162 -1.203 RESID 523 (Q): HA 4.188 4.188 3.981 0.207 RESID 523 (Q): C 180.253 180.253 178.569 1.684 RESID 523 (Q): CA 58.593 58.593 58.983 -0.390 RESID 523 (Q): CB 27.632 27.632 28.778 -1.146 RESID 523 (Q): H 7.898 7.898 8.239 -0.341 RESID 524 (S): N 118.150 118.150 115.846 2.304 RESID 524 (S): HA 4.188 4.188 4.190 -0.002 RESID 524 (S): C 175.635 175.635 176.365 -0.730 RESID 524 (S): CA 61.732 61.732 61.035 0.697 RESID 524 (S): CB 63.140 63.140 63.148 -0.008 RESID 524 (S): H 8.405 8.405 8.130 0.275 RESID 525 (A): N 119.360 119.360 121.130 -1.770 RESID 525 (A): HA 4.368 4.368 4.251 0.117 RESID 525 (A): C 176.960 176.960 178.348 -1.388 RESID 525 (A): CA 52.156 52.156 52.840 -0.684 RESID 525 (A): CB 19.947 19.947 19.235 0.712 RESID 525 (A): H 8.277 8.277 8.031 0.246 RESID 526 (G): N 105.968 105.968 106.536 -0.568 RESID 526 (G): C 176.602 176.602 175.113 1.489 RESID 526 (G): CA 46.475 46.475 44.979 1.496 RESID 526 (G): H 7.789 7.789 7.853 -0.064 RESID 527 (L): N 118.466 118.466 118.891 -0.425 RESID 527 (L): HA 4.453 4.453 4.683 -0.230 RESID 527 (L): C 175.805 175.805 177.358 -1.553 RESID 527 (L): CA 54.816 54.816 54.036 0.780 RESID 527 (L): CB 45.181 45.181 40.474 4.707 RESID 527 (L): H 8.088 8.088 8.018 0.070 RESID 528 (T): N 118.037 118.037 115.329 2.708 RESID 528 (T): HA 3.539 3.539 3.960 -0.421 RESID 528 (T): C 175.526 175.526 175.341 0.185 RESID 528 (T): CA 66.828 66.828 65.989 0.840 RESID 528 (T): CB 68.754 68.754 68.515 0.239 RESID 528 (T): H 7.593 7.593 8.137 -0.544 RESID 529 (E): N 117.711 117.711 118.786 -1.075 RESID 529 (E): HA 3.972 3.972 4.140 -0.168 RESID 529 (E): C 179.395 179.395 179.066 0.329 RESID 529 (E): CA 59.788 59.788 59.090 0.698 RESID 529 (E): CB 28.458 28.458 28.854 -0.396 RESID 529 (E): H 8.304 8.304 8.691 -0.387 RESID 530 (T): N 116.155 116.155 115.921 0.234 RESID 530 (T): HA 3.756 3.756 4.072 -0.316 RESID 530 (T): C 175.838 175.838 175.736 0.102 RESID 530 (T): CA 67.156 67.156 65.974 1.182 RESID 530 (T): CB 69.159 69.159 68.798 0.361 RESID 530 (T): H 7.692 7.692 7.607 0.085 RESID 531 (L): N 116.655 116.655 118.115 -1.460 RESID 531 (L): HA 3.921 3.921 4.015 -0.094 RESID 531 (L): C 176.177 176.177 176.518 -0.341 RESID 531 (L): CA 55.553 55.553 54.648 0.905 RESID 531 (L): CB 41.533 41.533 40.154 1.379 RESID 531 (L): H 7.103 7.103 7.412 -0.309 RESID 532 (N): N 118.711 118.711 117.816 0.895 RESID 532 (N): HA 4.976 4.976 4.598 0.378 RESID 532 (N): C 174.819 174.819 175.332 -0.513 RESID 532 (N): CA 52.121 52.121 53.983 -1.863 RESID 532 (N): CB 40.989 40.989 39.703 1.286 RESID 532 (N): H 7.735 7.735 7.424 0.311 RESID 533 (R): N 119.777 119.777 121.444 -1.667 RESID 533 (R): HA 4.529 4.529 4.403 0.126 RESID 533 (R): C 175.340 175.340 175.440 -0.100 RESID 533 (R): CA 55.624 55.624 55.429 0.195 RESID 533 (R): CB 32.805 32.805 31.268 1.536 RESID 533 (R): H 7.287 7.287 7.401 -0.114 RESID 534 (E): N 120.198 120.198 123.135 -2.937 RESID 534 (E): HA 4.235 4.235 4.344 -0.109 RESID 534 (E): C 176.305 176.305 175.816 0.489 RESID 534 (E): CA 57.738 57.738 56.547 1.192 RESID 534 (E): CB 29.694 29.694 30.323 -0.629 RESID 534 (E): H 8.517 8.517 8.508 0.009 RESID 535 (G): N 111.018 111.018 111.135 -0.117 RESID 535 (G): C 170.570 170.570 172.277 -1.707 RESID 535 (G): CA 44.825 44.825 45.056 -0.231 RESID 535 (G): H 7.955 7.955 8.506 -0.551 RESID 536 (V): N 114.867 114.867 118.784 -3.917 RESID 536 (V): HA 4.128 4.128 4.564 -0.436 RESID 536 (V): C 173.020 173.020 173.763 -0.743 RESID 536 (V): CA 59.407 59.407 59.700 -0.293 RESID 536 (V): CB 33.682 33.682 33.771 -0.089 RESID 536 (V): H 7.198 7.198 7.772 -0.574 RESID 537 (Y): N 117.363 117.363 121.506 -4.143 RESID 537 (Y): HA 5.199 5.199 5.003 0.196 RESID 537 (Y): C 176.278 176.278 174.819 1.459 RESID 537 (Y): CA 56.770 56.770 56.927 -0.157 RESID 537 (Y): CB 42.544 42.544 42.679 -0.135 RESID 537 (Y): H 7.507 7.507 8.273 -0.766 RESID 538 (T): N 117.120 117.120 119.162 -2.042 RESID 538 (T): HA 4.781 4.781 4.813 -0.032 RESID 538 (T): C 173.406 173.406 172.784 0.622 RESID 538 (T): CA 62.197 62.197 62.085 0.112 RESID 538 (T): CB 70.922 70.922 69.913 1.009 RESID 538 (T): H 7.906 7.906 8.625 -0.719 RESID 539 (V): N 126.768 126.768 127.270 -0.502 RESID 539 (V): HA 4.603 4.603 5.312 -0.709 RESID 539 (V): C 174.038 174.038 173.488 0.550 RESID 539 (V): CA 61.168 61.168 58.755 2.413 RESID 539 (V): CB 33.995 33.995 34.503 -0.508 RESID 539 (V): H 9.154 9.154 7.838 1.316 RESID 540 (F): N 128.517 128.517 128.978 -0.461 RESID 540 (F): HA 5.331 5.331 4.942 0.389 RESID 540 (F): C 173.429 173.429 175.227 -1.798 RESID 540 (F): CA 57.682 57.682 56.937 0.745 RESID 540 (F): CB 38.449 38.449 39.224 -0.775 RESID 540 (F): H 9.087 9.087 8.457 0.630 RESID 541 (A): N 125.981 125.981 129.531 -3.550 RESID 541 (A): HA 4.583 4.583 4.722 -0.139 RESID 541 (A): CA 48.996 48.996 49.419 -0.423 RESID 541 (A): CB 23.007 23.007 18.944 4.063 RESID 541 (A): H 8.666 8.666 8.280 0.386 RESID 542 (P): HA 5.017 5.017 5.167 -0.150 RESID 542 (P): C 177.809 177.809 177.467 0.342 RESID 542 (P): CA 61.079 61.079 62.167 -1.088 RESID 542 (P): CB 31.835 31.835 31.748 0.087 RESID 543 (T): N 112.053 112.053 115.104 -3.051 RESID 543 (T): HA 4.464 4.464 4.686 -0.222 RESID 543 (T): C 176.413 176.413 176.421 -0.008 RESID 543 (T): CA 60.762 60.762 60.476 0.286 RESID 543 (T): CB 71.542 71.542 70.344 1.198 RESID 543 (T): H 7.731 7.731 8.736 -1.005 RESID 544 (N): N 119.183 119.183 118.205 0.978 RESID 544 (N): HA 4.700 4.700 4.659 0.041 RESID 544 (N): C 178.324 178.324 177.571 0.753 RESID 544 (N): CA 56.306 56.306 56.282 0.024 RESID 544 (N): CB 37.206 37.206 37.702 -0.496 RESID 544 (N): H 8.883 8.883 8.967 -0.084 RESID 545 (E): N 118.549 118.549 119.974 -1.425 RESID 545 (E): C 178.200 178.200 178.155 0.045 RESID 545 (E): CA 59.936 59.936 59.781 0.155 RESID 545 (E): CB 29.347 29.347 28.692 0.655 RESID 545 (E): H 8.283 8.283 8.890 -0.607 RESID 546 (A): N 122.120 122.120 122.012 0.108 RESID 546 (A): HA 4.044 4.044 4.125 -0.081 RESID 546 (A): C 180.432 180.432 179.135 1.297 RESID 546 (A): CA 55.069 55.069 54.546 0.523 RESID 546 (A): CB 19.593 19.593 18.504 1.089 RESID 546 (A): H 7.485 7.485 7.336 0.149 RESID 547 (F): N 115.213 115.213 116.528 -1.315 RESID 547 (F): HA 4.046 4.046 4.242 -0.196 RESID 547 (F): C 179.098 179.098 177.633 1.465 RESID 547 (F): CA 62.105 62.105 61.739 0.366 RESID 547 (F): CB 39.759 39.759 38.797 0.961 RESID 547 (F): H 7.363 7.363 7.634 -0.271 RESID 548 (R): N 118.451 118.451 117.196 1.255 RESID 548 (R): HA 3.989 3.989 4.233 -0.244 RESID 548 (R): C 176.382 176.382 176.967 -0.585 RESID 548 (R): CA 58.915 58.915 57.501 1.414 RESID 548 (R): CB 30.150 30.150 30.494 -0.344 RESID 548 (R): H 8.266 8.266 8.059 0.207 RESID 549 (A): N 118.978 118.978 120.691 -1.713 RESID 549 (A): HA 4.279 4.279 4.335 -0.056 RESID 549 (A): C 178.745 178.745 177.676 1.069 RESID 549 (A): CA 52.652 52.652 52.404 0.248 RESID 549 (A): CB 18.947 18.947 19.375 -0.428 RESID 549 (A): H 7.416 7.416 7.511 -0.095 RESID 550 (L): N 119.842 119.842 121.206 -1.364 RESID 550 (L): HA 4.531 4.531 4.463 0.068 RESID 550 (L): CA 53.313 53.313 52.860 0.453 RESID 550 (L): CB 42.418 42.418 42.107 0.311 RESID 550 (L): H 7.138 7.138 7.317 -0.179 RESID 551 (P): HA 4.789 4.789 4.747 0.042 RESID 551 (P): CA 61.784 61.784 61.378 0.406 RESID 551 (P): CB 31.342 31.342 31.511 -0.169 RESID 552 (P): HA 4.115 4.115 4.190 -0.075 RESID 552 (P): CA 66.346 66.346 66.004 0.342 RESID 552 (P): CB 33.383 33.383 31.982 1.401 RESID 553 (R): C 179.024 179.024 178.452 0.572 RESID 553 (R): CA 59.454 59.454 59.325 0.129 RESID 553 (R): CB 29.694 29.694 29.644 0.050 RESID 554 (E): N 119.712 119.712 118.593 1.119 RESID 554 (E): HA 4.366 4.366 4.024 0.342 RESID 554 (E): C 178.437 178.437 179.138 -0.701 RESID 554 (E): CA 58.362 58.362 59.701 -1.339 RESID 554 (E): CB 29.727 29.727 29.421 0.306 RESID 554 (E): H 7.526 7.526 7.856 -0.330 RESID 555 (R): N 120.112 120.112 118.961 1.151 RESID 555 (R): HA 3.845 3.845 4.097 -0.252 RESID 555 (R): C 177.902 177.902 178.956 -1.054 RESID 555 (R): CA 60.362 60.362 59.263 1.099 RESID 555 (R): CB 30.295 30.295 29.917 0.378 RESID 555 (R): H 8.452 8.452 8.333 0.119 RESID 556 (S): N 111.829 111.829 116.119 -4.290 RESID 556 (S): HA 4.138 4.138 4.256 -0.118 RESID 556 (S): C 177.151 177.151 175.499 1.652 RESID 556 (S): CA 61.661 61.661 62.002 -0.341 RESID 556 (S): CB 62.874 62.874 62.896 -0.022 RESID 556 (S): H 8.200 8.200 8.347 -0.147 RESID 557 (R): N 122.459 122.459 121.688 0.771 RESID 557 (R): HA 4.068 4.068 4.135 -0.067 RESID 557 (R): C 178.190 178.190 179.084 -0.894 RESID 557 (R): CA 59.121 59.121 58.898 0.223 RESID 557 (R): CB 30.508 30.508 30.397 0.111 RESID 557 (R): H 7.589 7.589 7.509 0.080 RESID 558 (L): N 117.826 117.826 121.794 -3.968 RESID 558 (L): HA 4.109 4.109 4.129 -0.020 RESID 558 (L): C 177.217 177.217 178.391 -1.174 RESID 558 (L): CA 57.778 57.778 57.862 -0.084 RESID 558 (L): CB 42.428 42.428 42.264 0.164 RESID 558 (L): H 8.034 8.034 8.306 -0.272 RESID 559 (L): N 112.187 112.187 117.288 -5.101 RESID 559 (L): HA 4.211 4.211 4.331 -0.120 RESID 559 (L): C 179.037 179.037 178.073 0.964 RESID 559 (L): CA 56.250 56.250 55.479 0.771 RESID 559 (L): CB 41.186 41.186 41.205 -0.019 RESID 559 (L): H 7.844 7.844 7.989 -0.145 RESID 560 (G): N 104.550 104.550 106.987 -2.437 RESID 560 (G): C 173.292 173.292 173.916 -0.624 RESID 560 (G): CA 45.525 45.525 44.972 0.553 RESID 560 (G): H 7.565 7.565 7.642 -0.077 RESID 561 (D): N 120.720 120.720 120.051 0.669 RESID 561 (D): HA 4.896 4.896 4.816 0.080 RESID 561 (D): C 174.791 174.791 175.502 -0.711 RESID 561 (D): CA 52.557 52.557 53.474 -0.917 RESID 561 (D): CB 42.146 42.146 43.458 -1.312 RESID 561 (D): H 7.255 7.255 7.482 -0.227 RESID 562 (A): N 126.814 126.814 127.318 -0.504 RESID 562 (A): HA 4.041 4.041 4.113 -0.072 RESID 562 (A): C 180.100 180.100 178.662 1.438 RESID 562 (A): CA 55.682 55.682 54.639 1.043 RESID 562 (A): CB 18.903 18.903 19.344 -0.441 RESID 562 (A): H 8.674 8.674 8.725 -0.051 RESID 563 (K): N 118.169 118.169 118.847 -0.678 RESID 563 (K): HA 4.157 4.157 4.015 0.142 RESID 563 (K): C 179.513 179.513 178.137 1.376 RESID 563 (K): CA 59.404 59.404 59.547 -0.143 RESID 563 (K): CB 31.966 31.966 32.551 -0.585 RESID 563 (K): H 8.143 8.143 8.928 -0.785 RESID 564 (E): N 121.540 121.540 119.461 2.079 RESID 564 (E): HA 4.265 4.265 4.062 0.203 RESID 564 (E): C 179.400 179.400 179.122 0.278 RESID 564 (E): CA 58.381 58.381 58.920 -0.539 RESID 564 (E): CB 29.262 29.262 29.060 0.202 RESID 564 (E): H 7.812 7.812 7.836 -0.024 RESID 565 (L): N 120.816 120.816 120.245 0.571 RESID 565 (L): HA 4.114 4.114 3.981 0.133 RESID 565 (L): C 178.632 178.632 178.931 -0.299 RESID 565 (L): CA 58.006 58.006 57.926 0.080 RESID 565 (L): CB 41.401 41.401 41.459 -0.058 RESID 565 (L): H 8.757 8.757 7.606 1.151 RESID 566 (A): N 118.909 118.909 120.952 -2.043 RESID 566 (A): HA 3.916 3.916 3.892 0.024 RESID 566 (A): C 178.874 178.874 179.599 -0.725 RESID 566 (A): CA 55.967 55.967 55.320 0.647 RESID 566 (A): CB 18.119 18.119 17.982 0.137 RESID 566 (A): H 8.058 8.058 8.079 -0.021 RESID 567 (N): N 115.314 115.314 116.708 -1.394 RESID 567 (N): HA 4.442 4.442 4.570 -0.128 RESID 567 (N): C 176.598 176.598 177.596 -0.998 RESID 567 (N): CA 57.146 57.146 56.092 1.054 RESID 567 (N): CB 39.032 39.032 38.796 0.236 RESID 567 (N): H 7.478 7.478 8.231 -0.753 RESID 568 (I): N 117.111 117.111 119.682 -2.571 RESID 568 (I): HA 3.996 3.996 3.943 0.053 RESID 568 (I): C 179.707 179.707 177.943 1.764 RESID 568 (I): CA 63.604 63.604 63.266 0.338 RESID 568 (I): CB 37.428 37.428 37.449 -0.021 RESID 568 (I): H 8.027 8.027 7.932 0.095 RESID 569 (L): N 121.388 121.388 121.376 0.012 RESID 569 (L): HA 4.100 4.100 4.036 0.064 RESID 569 (L): C 179.729 179.729 179.169 0.560 RESID 569 (L): CA 58.592 58.592 58.224 0.368 RESID 569 (L): CB 41.914 41.914 41.510 0.404 RESID 569 (L): H 8.985 8.985 8.544 0.441 RESID 570 (K): N 116.226 116.226 117.329 -1.103 RESID 570 (K): HA 3.938 3.938 4.073 -0.135 RESID 570 (K): C 177.620 177.620 178.186 -0.566 RESID 570 (K): CA 60.800 60.800 58.895 1.905 RESID 570 (K): CB 32.441 32.441 31.997 0.444 RESID 570 (K): H 8.525 8.525 8.437 0.088 RESID 571 (Y): N 120.076 120.076 119.725 0.351 RESID 571 (Y): HA 4.624 4.624 4.501 0.123 RESID 571 (Y): C 171.915 171.915 176.431 -4.516 RESID 571 (Y): CA 58.886 58.886 58.969 -0.083 RESID 571 (Y): CB 38.763 38.763 38.815 -0.052 RESID 571 (Y): H 7.624 7.624 7.792 -0.168 RESID 572 (H): N 108.895 108.895 117.051 -8.156 RESID 572 (H): HA 4.191 4.191 4.582 -0.391 RESID 572 (H): C 173.852 173.852 174.563 -0.711 RESID 572 (H): CA 58.870 58.870 58.782 0.088 RESID 572 (H): CB 28.158 28.158 31.141 -2.983 RESID 572 (H): H 7.532 7.532 7.784 -0.252 RESID 573 (I): N 117.580 117.580 120.375 -2.795 RESID 573 (I): HA 5.209 5.209 4.312 0.897 RESID 573 (I): C 175.691 175.691 174.929 0.762 RESID 573 (I): CA 59.627 59.627 60.741 -1.114 RESID 573 (I): CB 40.690 40.690 38.205 2.485 RESID 573 (I): H 7.310 7.310 7.742 -0.432 RESID 574 (G): N 111.704 111.704 113.955 -2.251 RESID 574 (G): C 173.963 173.963 173.996 -0.033 RESID 574 (G): CA 43.935 43.935 43.769 0.166 RESID 574 (G): H 10.187 10.187 9.058 1.129 RESID 575 (D): N 120.565 120.565 120.309 0.256 RESID 575 (D): HA 4.768 4.768 4.601 0.167 RESID 575 (D): C 174.774 174.774 175.372 -0.598 RESID 575 (D): CA 53.727 53.727 55.014 -1.287 RESID 575 (D): CB 40.836 40.836 41.806 -0.970 RESID 575 (D): H 8.356 8.356 8.774 -0.418 RESID 576 (E): N 114.303 114.303 115.190 -0.887 RESID 576 (E): HA 4.471 4.471 4.460 0.011 RESID 576 (E): C 175.374 175.374 174.807 0.567 RESID 576 (E): CA 54.487 54.487 54.116 0.371 RESID 576 (E): CB 33.319 33.319 33.118 0.201 RESID 576 (E): H 7.271 7.271 7.805 -0.534 RESID 577 (I): N 120.967 120.967 122.824 -1.857 RESID 577 (I): HA 3.577 3.577 4.858 -1.281 RESID 577 (I): C 174.824 174.824 175.573 -0.749 RESID 577 (I): CA 62.328 62.328 60.484 1.844 RESID 577 (I): CB 38.410 38.410 38.591 -0.181 RESID 577 (I): H 8.498 8.498 8.546 -0.048 RESID 578 (L): N 132.772 132.772 131.403 1.369 RESID 578 (L): HA 4.772 4.772 4.810 -0.038 RESID 578 (L): C 174.159 174.159 175.443 -1.284 RESID 578 (L): CA 53.897 53.897 53.510 0.387 RESID 578 (L): CB 44.049 44.049 42.442 1.607 RESID 578 (L): H 7.992 7.992 8.220 -0.228 RESID 579 (V): N 118.382 118.382 120.854 -2.472 RESID 579 (V): HA 4.771 4.771 4.717 0.054 RESID 579 (V): C 178.418 178.418 176.823 1.595 RESID 579 (V): CA 59.503 59.503 59.922 -0.419 RESID 579 (V): CB 33.434 33.434 33.464 -0.030 RESID 579 (V): H 7.954 7.954 8.335 -0.381 RESID 580 (S): N 121.875 121.875 117.965 3.910 RESID 580 (S): HA 3.838 3.838 4.141 -0.303 RESID 580 (S): C 177.145 177.145 176.380 0.765 RESID 580 (S): CA 62.909 62.909 62.832 0.077 RESID 580 (S): CB 62.215 62.215 63.085 -0.870 RESID 580 (S): H 11.083 11.083 9.449 1.634 RESID 581 (G): N 107.458 107.458 105.450 2.008 RESID 581 (G): C 174.750 174.750 174.652 0.098 RESID 581 (G): CA 45.939 45.939 45.270 0.668 RESID 581 (G): H 8.277 8.277 8.234 0.043 RESID 582 (G): N 107.852 107.852 108.919 -1.067 RESID 582 (G): C 174.378 174.378 175.556 -1.178 RESID 582 (G): CA 44.526 44.526 44.600 -0.074 RESID 582 (G): H 8.246 8.246 7.817 0.429 RESID 583 (I): N 120.968 120.968 121.867 -0.899 RESID 583 (I): HA 3.817 3.817 3.604 0.213 RESID 583 (I): C 175.640 175.640 177.521 -1.881 RESID 583 (I): CA 62.947 62.947 64.763 -1.816 RESID 583 (I): CB 39.088 39.088 38.258 0.830 RESID 583 (I): H 7.306 7.306 8.193 -0.887 RESID 584 (G): N 112.093 112.093 106.503 5.590 RESID 584 (G): C 173.086 173.086 173.751 -0.665 RESID 584 (G): CA 45.544 45.544 46.444 -0.900 RESID 584 (G): H 7.947 7.947 8.145 -0.198 RESID 585 (A): N 125.044 125.044 123.313 1.731 RESID 585 (A): HA 4.314 4.314 4.993 -0.679 RESID 585 (A): C 177.355 177.355 175.347 2.008 RESID 585 (A): CA 54.149 54.149 51.704 2.445 RESID 585 (A): CB 19.671 19.671 21.993 -2.322 RESID 585 (A): H 8.295 8.295 8.068 0.227 RESID 586 (L): N 118.525 118.525 119.682 -1.157 RESID 586 (L): HA 4.713 4.713 5.152 -0.439 RESID 586 (L): C 175.568 175.568 174.875 0.693 RESID 586 (L): CA 56.164 56.164 55.058 1.106 RESID 586 (L): CB 43.695 43.695 45.878 -2.183 RESID 586 (L): H 7.804 7.804 8.118 -0.314 RESID 587 (V): N 128.017 128.017 126.551 1.466 RESID 587 (V): HA 4.303 4.303 4.420 -0.117 RESID 587 (V): C 174.137 174.137 174.389 -0.252 RESID 587 (V): CA 61.394 61.394 61.190 0.204 RESID 587 (V): CB 35.715 35.715 35.762 -0.047 RESID 587 (V): H 9.514 9.514 9.265 0.249 RESID 588 (R): N 125.361 125.361 126.741 -1.380 RESID 588 (R): HA 5.264 5.264 4.622 0.642 RESID 588 (R): C 174.993 174.993 175.539 -0.546 RESID 588 (R): CA 54.767 54.767 55.842 -1.075 RESID 588 (R): CB 30.134 30.134 30.532 -0.398 RESID 588 (R): H 8.616 8.616 8.587 0.029 RESID 589 (L): N 128.011 128.011 128.146 -0.135 RESID 589 (L): HA 4.568 4.568 4.563 0.005 RESID 589 (L): C 174.937 174.937 175.065 -0.128 RESID 589 (L): CA 53.169 53.169 53.533 -0.364 RESID 589 (L): CB 46.013 46.013 43.954 2.059 RESID 589 (L): H 8.814 8.814 9.145 -0.331 RESID 590 (K): N 129.467 129.467 127.598 1.869 RESID 590 (K): HA 4.028 4.028 4.856 -0.828 RESID 590 (K): C 174.523 174.523 176.307 -1.784 RESID 590 (K): CA 58.450 58.450 55.664 2.786 RESID 590 (K): CB 32.398 32.398 33.011 -0.613 RESID 590 (K): H 9.414 9.414 8.625 0.789 RESID 591 (S): N 121.877 121.877 118.501 3.376 RESID 591 (S): HA 5.622 5.622 4.996 0.626 RESID 591 (S): C 178.072 178.072 176.213 1.859 RESID 591 (S): CA 58.281 58.281 56.639 1.643 RESID 591 (S): CB 67.446 67.446 65.899 1.547 RESID 591 (S): H 7.965 7.965 8.938 -0.973 RESID 592 (L): N 121.378 121.378 120.902 0.476 RESID 592 (L): HA 4.303 4.303 4.202 0.101 RESID 592 (L): C 178.509 178.509 178.251 0.258 RESID 592 (L): CA 57.264 57.264 57.391 -0.127 RESID 592 (L): CB 41.391 41.391 41.374 0.017 RESID 592 (L): H 9.327 9.327 8.650 0.677 RESID 593 (Q): N 119.354 119.354 116.572 2.782 RESID 593 (Q): C 176.197 176.197 177.117 -0.920 RESID 593 (Q): CA 56.498 56.498 57.385 -0.887 RESID 593 (Q): CB 27.279 27.279 29.774 -2.495 RESID 593 (Q): H 7.526 7.526 7.807 -0.281 RESID 594 (G): N 109.497 109.497 107.999 1.498 RESID 594 (G): C 174.379 174.379 174.038 0.341 RESID 594 (G): CA 45.468 45.468 44.745 0.723 RESID 594 (G): H 7.632 7.632 8.048 -0.416 RESID 595 (D): N 121.403 121.403 121.477 -0.074 RESID 595 (D): HA 4.900 4.900 4.789 0.111 RESID 595 (D): C 177.399 177.399 174.783 2.616 RESID 595 (D): CA 54.569 54.569 53.803 0.766 RESID 595 (D): CB 41.291 41.291 43.250 -1.959 RESID 595 (D): H 8.835 8.835 7.973 0.862 RESID 596 (K): N 119.362 119.362 119.622 -0.260 RESID 596 (K): HA 5.044 5.044 4.901 0.143 RESID 596 (K): C 176.620 176.620 175.945 0.675 RESID 596 (K): CA 56.128 56.128 55.240 0.888 RESID 596 (K): CB 33.880 33.880 34.187 -0.307 RESID 596 (K): H 9.018 9.018 8.485 0.533 RESID 597 (L): N 125.543 125.543 127.098 -1.555 RESID 597 (L): HA 4.354 4.354 4.468 -0.114 RESID 597 (L): C 176.218 176.218 176.234 -0.016 RESID 597 (L): CA 53.937 53.937 54.070 -0.133 RESID 597 (L): CB 45.114 45.114 42.527 2.587 RESID 597 (L): H 9.304 9.304 9.231 0.073 RESID 598 (E): N 121.122 121.122 125.633 -4.511 RESID 598 (E): HA 4.638 4.638 4.456 0.182 RESID 598 (E): C 175.099 175.099 175.692 -0.593 RESID 598 (E): CA 55.729 55.729 55.861 -0.132 RESID 598 (E): CB 30.554 30.554 29.423 1.131 RESID 598 (E): H 8.314 8.314 9.025 -0.711 RESID 599 (V): N 130.705 130.705 128.232 2.473 RESID 599 (V): HA 5.043 5.043 4.835 0.208 RESID 599 (V): C 173.758 173.758 175.140 -1.382 RESID 599 (V): CA 61.106 61.106 61.633 -0.527 RESID 599 (V): CB 32.772 32.772 32.619 0.153 RESID 599 (V): H 9.330 9.330 8.346 0.984 RESID 600 (S): N 119.932 119.932 122.197 -2.265 RESID 600 (S): HA 4.942 4.942 5.233 -0.291 RESID 600 (S): C 171.934 171.934 172.322 -0.388 RESID 600 (S): CA 56.624 56.624 56.127 0.497 RESID 600 (S): CB 67.420 67.420 66.869 0.551 RESID 600 (S): H 9.016 9.016 9.269 -0.253 RESID 601 (L): N 122.984 122.984 123.320 -0.336 RESID 601 (L): HA 5.047 5.047 4.937 0.110 RESID 601 (L): C 175.753 175.753 174.806 0.947 RESID 601 (L): CA 54.293 54.293 54.275 0.018 RESID 601 (L): CB 45.099 45.099 44.715 0.384 RESID 601 (L): H 7.919 7.919 9.094 -1.175 RESID 602 (K): N 126.471 126.471 124.986 1.485 RESID 602 (K): HA 4.455 4.455 4.761 -0.306 RESID 602 (K): CA 55.698 55.698 55.493 0.205 RESID 602 (K): CB 35.012 35.012 34.567 0.445 RESID 602 (K): H 8.335 8.335 9.032 -0.697 RESID 603 (N): HA 4.293 4.293 4.384 -0.091 RESID 603 (N): C 174.155 174.155 174.901 -0.746 RESID 603 (N): CA 54.747 54.747 54.306 0.441 RESID 603 (N): CB 37.176 37.176 37.286 -0.110 RESID 604 (N): N 108.810 108.810 109.605 -0.795 RESID 604 (N): HA 4.167 4.167 4.338 -0.171 RESID 604 (N): C 173.758 173.758 173.733 0.025 RESID 604 (N): CA 55.175 55.175 54.696 0.479 RESID 604 (N): CB 38.207 38.207 38.229 -0.022 RESID 604 (N): H 8.680 8.680 8.574 0.106 RESID 605 (V): N 121.572 121.572 120.544 1.028 RESID 605 (V): HA 4.288 4.288 4.294 -0.006 RESID 605 (V): C 176.336 176.336 174.940 1.396 RESID 605 (V): CA 62.139 62.139 60.709 1.430 RESID 605 (V): CB 34.436 34.436 32.478 1.958 RESID 605 (V): H 7.908 7.908 7.954 -0.046 RESID 606 (V): N 133.223 133.223 129.338 3.885 RESID 606 (V): HA 4.627 4.627 4.892 -0.265 RESID 606 (V): C 174.704 174.704 174.955 -0.251 RESID 606 (V): CA 61.787 61.787 60.871 0.916 RESID 606 (V): CB 32.211 32.211 33.377 -1.166 RESID 606 (V): H 9.418 9.418 8.721 0.697 RESID 607 (S): N 120.743 120.743 124.554 -3.811 RESID 607 (S): HA 5.365 5.365 5.248 0.117 RESID 607 (S): C 171.934 171.934 172.217 -0.283 RESID 607 (S): CA 56.958 56.958 57.278 -0.320 RESID 607 (S): CB 66.469 66.469 66.482 -0.013 RESID 607 (S): H 9.123 9.123 9.175 -0.052 RESID 608 (V): N 121.138 121.138 124.468 -3.330 RESID 608 (V): HA 4.780 4.780 4.525 0.255 RESID 608 (V): C 173.903 173.903 174.970 -1.067 RESID 608 (V): CA 57.399 57.399 59.990 -2.591 RESID 608 (V): CB 33.962 33.962 33.104 0.858 RESID 608 (V): H 9.144 9.144 8.798 0.346 RESID 609 (N): N 128.266 128.266 128.425 -0.159 RESID 609 (N): HA 4.265 4.265 4.332 -0.067 RESID 609 (N): C 175.296 175.296 174.984 0.312 RESID 609 (N): CA 54.008 54.008 54.676 -0.668 RESID 609 (N): CB 35.921 35.921 37.022 -1.101 RESID 609 (N): H 9.783 9.783 9.342 0.441 RESID 610 (K): N 107.513 107.513 109.052 -1.539 RESID 610 (K): HA 3.648 3.648 4.006 -0.358 RESID 610 (K): C 175.617 175.617 175.936 -0.319 RESID 610 (K): CA 58.403 58.403 58.016 0.387 RESID 610 (K): CB 30.521 30.521 31.253 -0.732 RESID 610 (K): H 8.302 8.302 8.558 -0.256 RESID 611 (E): N 125.401 125.401 120.626 4.775 RESID 611 (E): HA 4.799 4.799 4.686 0.113 RESID 611 (E): CA 52.906 52.906 53.639 -0.733 RESID 611 (E): H 8.565 8.565 7.577 0.988 RESID 612 (P): HA 4.686 4.686 4.555 0.131 RESID 612 (P): C 177.464 177.464 176.236 1.228 RESID 612 (P): CA 62.663 62.663 62.427 0.236 RESID 612 (P): CB 32.151 32.151 32.406 -0.255 RESID 613 (V): N 124.842 124.842 122.908 1.934 RESID 613 (V): HA 4.284 4.284 3.973 0.311 RESID 613 (V): C 176.520 176.520 176.065 0.455 RESID 613 (V): CA 62.290 62.290 62.212 0.078 RESID 613 (V): CB 32.203 32.203 32.695 -0.492 RESID 613 (V): H 9.226 9.226 8.016 1.210 RESID 614 (A): N 132.511 132.511 131.905 0.606 RESID 614 (A): HA 4.337 4.337 4.264 0.073 RESID 614 (A): C 178.395 178.395 177.196 1.199 RESID 614 (A): CA 54.022 54.022 53.872 0.150 RESID 614 (A): CB 19.663 19.663 19.920 -0.257 RESID 614 (A): H 8.910 8.910 8.928 -0.018 RESID 615 (E): N 115.091 115.091 116.247 -1.156 RESID 615 (E): HA 4.873 4.873 4.802 0.071 RESID 615 (E): CA 53.488 53.488 53.891 -0.403 RESID 615 (E): H 6.869 6.869 7.821 -0.952 RESID 616 (P): HA 5.644 5.644 5.118 0.526 RESID 616 (P): C 177.124 177.124 176.509 0.615 RESID 616 (P): CA 62.038 62.038 62.513 -0.475 RESID 616 (P): CB 33.662 33.662 32.743 0.919 RESID 617 (D): N 114.361 114.361 116.380 -2.019 RESID 617 (D): HA 3.885 3.885 4.360 -0.475 RESID 617 (D): C 174.982 174.982 175.713 -0.731 RESID 617 (D): CA 54.875 54.875 55.555 -0.680 RESID 617 (D): CB 37.661 37.661 40.069 -2.408 RESID 617 (D): H 9.745 9.745 8.752 0.993 RESID 618 (I): N 121.057 121.057 121.466 -0.409 RESID 618 (I): HA 4.039 4.039 4.033 0.006 RESID 618 (I): C 175.857 175.857 175.319 0.538 RESID 618 (I): CA 62.841 62.841 61.622 1.219 RESID 618 (I): CB 36.496 36.496 37.822 -1.326 RESID 618 (I): H 8.754 8.754 7.783 0.971 RESID 619 (M): N 125.664 125.664 129.041 -3.377 RESID 619 (M): HA 4.604 4.604 4.433 0.171 RESID 619 (M): C 174.825 174.825 174.387 0.438 RESID 619 (M): CA 55.006 55.006 55.647 -0.641 RESID 619 (M): CB 31.457 31.457 33.482 -2.025 RESID 619 (M): H 8.077 8.077 8.450 -0.373 RESID 620 (A): N 122.929 122.929 126.898 -3.969 RESID 620 (A): HA 4.895 4.895 4.753 0.142 RESID 620 (A): C 177.945 177.945 177.364 0.581 RESID 620 (A): CA 50.023 50.023 51.026 -1.003 RESID 620 (A): CB 23.030 23.030 21.418 1.612 RESID 620 (A): H 8.386 8.386 8.329 0.057 RESID 621 (T): N 111.051 111.051 114.446 -3.395 RESID 621 (T): HA 4.046 4.046 4.199 -0.153 RESID 621 (T): C 176.366 176.366 175.145 1.221 RESID 621 (T): CA 64.526 64.526 64.669 -0.143 RESID 621 (T): CB 68.423 68.423 69.129 -0.706 RESID 621 (T): H 9.176 9.176 8.242 0.934 RESID 622 (N): N 117.402 117.402 117.629 -0.227 RESID 622 (N): HA 5.034 5.034 5.014 0.020 RESID 622 (N): C 173.258 173.258 174.245 -0.987 RESID 622 (N): CA 51.163 51.163 52.020 -0.857 RESID 622 (N): CB 37.038 37.038 39.382 -2.344 RESID 622 (N): H 7.970 7.970 8.424 -0.454 RESID 623 (G): N 102.697 102.697 105.861 -3.164 RESID 623 (G): C 169.960 169.960 171.437 -1.477 RESID 623 (G): CA 46.700 46.700 45.203 1.496 RESID 623 (G): H 6.916 6.916 7.285 -0.369 RESID 624 (V): N 120.074 120.074 118.017 2.057 RESID 624 (V): HA 4.882 4.882 5.025 -0.143 RESID 624 (V): C 170.860 170.860 173.064 -2.204 RESID 624 (V): CA 58.597 58.597 58.635 -0.038 RESID 624 (V): CB 34.915 34.915 35.789 -0.874 RESID 624 (V): H 8.474 8.474 8.538 -0.064 RESID 625 (V): N 127.537 127.537 124.435 3.102 RESID 625 (V): HA 4.641 4.641 4.455 0.186 RESID 625 (V): C 172.913 172.913 174.119 -1.206 RESID 625 (V): CA 60.474 60.474 60.294 0.180 RESID 625 (V): CB 34.138 34.138 33.810 0.328 RESID 625 (V): H 9.093 9.093 8.510 0.583 RESID 626 (H): N 124.236 124.236 126.722 -2.486 RESID 626 (H): HA 5.499 5.499 4.811 0.688 RESID 626 (H): C 175.690 175.690 175.054 0.636 RESID 626 (H): CA 53.204 53.204 53.419 -0.215 RESID 626 (H): CB 34.315 34.315 30.153 4.162 RESID 626 (H): H 8.732 8.732 7.825 0.907 RESID 627 (V): N 124.683 124.683 126.890 -2.207 RESID 627 (V): HA 4.493 4.493 4.224 0.269 RESID 627 (V): C 176.380 176.380 175.851 0.529 RESID 627 (V): CA 64.757 64.757 64.259 0.498 RESID 627 (V): CB 32.888 32.888 31.588 1.300 RESID 627 (V): H 8.827 8.827 8.673 0.154 RESID 628 (I): N 121.094 121.094 120.910 0.184 RESID 628 (I): HA 5.143 5.143 4.800 0.343 RESID 628 (I): C 175.099 175.099 175.573 -0.474 RESID 628 (I): CA 60.255 60.255 59.590 0.665 RESID 628 (I): CB 42.613 42.613 41.438 1.175 RESID 628 (I): H 8.650 8.650 8.875 -0.225 RESID 629 (T): N 108.406 108.406 116.725 -8.319 RESID 629 (T): HA 4.666 4.666 4.424 0.242 RESID 629 (T): C 173.079 173.079 173.357 -0.278 RESID 629 (T): CA 61.373 61.373 61.571 -0.198 RESID 629 (T): CB 68.776 68.776 68.706 0.070 RESID 629 (T): H 9.359 9.359 8.657 0.702 RESID 630 (N): N 117.726 117.726 116.523 1.203 RESID 630 (N): HA 4.820 4.820 4.791 0.029 RESID 630 (N): C 172.152 172.152 172.667 -0.515 RESID 630 (N): CA 52.538 52.538 51.731 0.807 RESID 630 (N): CB 43.071 43.071 41.097 1.974 RESID 630 (N): H 7.404 7.404 7.605 -0.201 RESID 631 (V): N 118.213 118.213 118.571 -0.358 RESID 631 (V): HA 3.988 3.988 4.217 -0.229 RESID 631 (V): C 176.686 176.686 175.299 1.387 RESID 631 (V): CA 62.358 62.358 60.712 1.646 RESID 631 (V): CB 32.611 32.611 34.190 -1.579 RESID 631 (V): H 8.137 8.137 8.120 0.017 RESID 632 (L): N 132.179 132.179 127.202 4.977 RESID 632 (L): HA 4.209 4.209 4.450 -0.241 RESID 632 (L): C 175.569 175.569 175.985 -0.416 RESID 632 (L): CA 55.215 55.215 54.003 1.212 RESID 632 (L): CB 41.473 41.473 42.124 -0.651 RESID 632 (L): H 10.917 10.917 8.419 2.498 RESID 633 (Q): N 115.538 115.538 124.552 -9.014 RESID 633 (Q): HA 4.781 4.781 4.659 0.122 RESID 633 (Q): CA 52.392 52.392 53.512 -1.120 RESID 633 (Q): H 7.765 7.765 8.386 -0.621 N HA C CA CB H RESID 503 (G): 5.927 ----- 1.002 0.100 ----- 0.015 RESID 504 (T): -1.621 -0.104 0.694 1.991 2.223 1.067 RESID 505 (V): -5.056 -0.459 0.579 0.868 -0.381 0.421 RESID 506 (M): 0.742 -0.051 0.450 -1.326 -1.319 -0.997 RESID 507 (D): -0.598 -0.388 1.044 1.392 -1.103 -0.330 RESID 508 (V): 0.694 -0.092 1.466 0.067 -0.204 -0.326 RESID 509 (L): -1.649 -0.340 0.112 0.202 0.800 -0.007 RESID 510 (K): -3.678 -0.249 -0.093 0.629 0.380 0.732 RESID 511 (G): -1.439 ----- -1.361 0.709 ----- -0.048 RESID 512 (D): 0.599 0.246 ----- -0.258 0.155 -0.328 RESID 513 (N): ----- -0.008 -0.039 0.811 -0.442 ----- RESID 514 (R): -1.373 -0.114 -1.080 0.760 0.699 0.188 RESID 515 (F): -4.486 0.837 -0.044 0.870 0.830 -0.223 RESID 516 (S): -1.101 -0.083 2.449 0.714 -1.003 -0.030 RESID 517 (M): 4.422 -0.153 0.121 1.845 0.142 1.159 RESID 518 (L): 3.119 -0.252 -0.024 0.243 -0.188 0.970 RESID 519 (V): -0.527 -0.192 0.259 0.844 0.477 1.213 RESID 520 (A): 0.130 0.019 1.047 0.407 -0.505 -0.064 RESID 521 (A): 0.984 0.100 -0.839 -0.219 -0.408 0.368 RESID 522 (I): 1.325 -0.250 -0.014 0.578 0.738 0.499 RESID 523 (Q): -1.203 0.207 1.684 -0.390 -1.146 -0.341 RESID 524 (S): 2.304 -0.002 -0.730 0.697 -0.008 0.275 RESID 525 (A): -1.770 0.117 -1.388 -0.684 0.712 0.246 RESID 526 (G): -0.568 ----- 1.489 1.496 ----- -0.064 RESID 527 (L): -0.425 -0.230 -1.553 0.780 4.707 0.070 RESID 528 (T): 2.708 -0.421 0.185 0.840 0.239 -0.544 RESID 529 (E): -1.075 -0.168 0.329 0.698 -0.396 -0.387 RESID 530 (T): 0.234 -0.316 0.102 1.182 0.361 0.085 RESID 531 (L): -1.460 -0.094 -0.341 0.905 1.379 -0.309 RESID 532 (N): 0.895 0.378 -0.513 -1.863 1.286 0.311 RESID 533 (R): -1.667 0.126 -0.100 0.195 1.536 -0.114 RESID 534 (E): -2.937 -0.109 0.489 1.192 -0.629 0.009 RESID 535 (G): -0.117 ----- -1.707 -0.231 ----- -0.551 RESID 536 (V): -3.917 -0.436 -0.743 -0.293 -0.089 -0.574 RESID 537 (Y): -4.143 0.196 1.459 -0.157 -0.135 -0.766 RESID 538 (T): -2.042 -0.032 0.622 0.112 1.009 -0.719 RESID 539 (V): -0.502 -0.709 0.550 2.413 -0.508 1.316 RESID 540 (F): -0.461 0.389 -1.798 0.745 -0.775 0.630 RESID 541 (A): -3.550 -0.139 ----- -0.423 4.063 0.386 RESID 542 (P): ----- -0.150 0.342 -1.088 0.087 ----- RESID 543 (T): -3.051 -0.222 -0.008 0.286 1.198 -1.005 RESID 544 (N): 0.978 0.041 0.753 0.024 -0.496 -0.084 RESID 545 (E): -1.425 ----- 0.045 0.155 0.655 -0.607 RESID 546 (A): 0.108 -0.081 1.297 0.523 1.089 0.149 RESID 547 (F): -1.315 -0.196 1.465 0.366 0.961 -0.271 RESID 548 (R): 1.255 -0.244 -0.585 1.414 -0.344 0.207 RESID 549 (A): -1.713 -0.056 1.069 0.248 -0.428 -0.095 RESID 550 (L): -1.364 0.068 ----- 0.453 0.311 -0.179 RESID 551 (P): ----- 0.042 ----- 0.406 -0.169 ----- RESID 552 (P): ----- -0.075 ----- 0.342 1.401 ----- RESID 553 (R): ----- ----- 0.572 0.129 0.050 ----- RESID 554 (E): 1.119 0.342 -0.701 -1.339 0.306 -0.330 RESID 555 (R): 1.151 -0.252 -1.054 1.099 0.378 0.119 RESID 556 (S): -4.290 -0.118 1.652 -0.341 -0.022 -0.147 RESID 557 (R): 0.771 -0.067 -0.894 0.223 0.111 0.080 RESID 558 (L): -3.968 -0.020 -1.174 -0.084 0.164 -0.272 RESID 559 (L): -5.101 -0.120 0.964 0.771 -0.019 -0.145 RESID 560 (G): -2.437 ----- -0.624 0.553 ----- -0.077 RESID 561 (D): 0.669 0.080 -0.711 -0.917 -1.312 -0.227 RESID 562 (A): -0.504 -0.072 1.438 1.043 -0.441 -0.051 RESID 563 (K): -0.678 0.142 1.376 -0.143 -0.585 -0.785 RESID 564 (E): 2.079 0.203 0.278 -0.539 0.202 -0.024 RESID 565 (L): 0.571 0.133 -0.299 0.080 -0.058 1.151 RESID 566 (A): -2.043 0.024 -0.725 0.647 0.137 -0.021 RESID 567 (N): -1.394 -0.128 -0.998 1.054 0.236 -0.753 RESID 568 (I): -2.571 0.053 1.764 0.338 -0.021 0.095 RESID 569 (L): 0.012 0.064 0.560 0.368 0.404 0.441 RESID 570 (K): -1.103 -0.135 -0.566 1.905 0.444 0.088 RESID 571 (Y): 0.351 0.123 -4.516 -0.083 -0.052 -0.168 RESID 572 (H): -8.156 -0.391 -0.711 0.088 -2.983 -0.252 RESID 573 (I): -2.795 0.897 0.762 -1.114 2.485 -0.432 RESID 574 (G): -2.251 ----- -0.033 0.166 ----- 1.129 RESID 575 (D): 0.256 0.167 -0.598 -1.287 -0.970 -0.418 RESID 576 (E): -0.887 0.011 0.567 0.371 0.201 -0.534 RESID 577 (I): -1.857 -1.281 -0.749 1.844 -0.181 -0.048 RESID 578 (L): 1.369 -0.038 -1.284 0.387 1.607 -0.228 RESID 579 (V): -2.472 0.054 1.595 -0.419 -0.030 -0.381 RESID 580 (S): 3.910 -0.303 0.765 0.077 -0.870 1.634 RESID 581 (G): 2.008 ----- 0.098 0.668 ----- 0.043 RESID 582 (G): -1.067 ----- -1.178 -0.074 ----- 0.429 RESID 583 (I): -0.899 0.213 -1.881 -1.816 0.830 -0.887 RESID 584 (G): 5.590 ----- -0.665 -0.900 ----- -0.198 RESID 585 (A): 1.731 -0.679 2.008 2.445 -2.322 0.227 RESID 586 (L): -1.157 -0.439 0.693 1.106 -2.183 -0.314 RESID 587 (V): 1.466 -0.117 -0.252 0.204 -0.047 0.249 RESID 588 (R): -1.380 0.642 -0.546 -1.075 -0.398 0.029 RESID 589 (L): -0.135 0.005 -0.128 -0.364 2.059 -0.331 RESID 590 (K): 1.869 -0.828 -1.784 2.786 -0.613 0.789 RESID 591 (S): 3.376 0.626 1.859 1.643 1.547 -0.973 RESID 592 (L): 0.476 0.101 0.258 -0.127 0.017 0.677 RESID 593 (Q): 2.782 ----- -0.920 -0.887 -2.495 -0.281 RESID 594 (G): 1.498 ----- 0.341 0.723 ----- -0.416 RESID 595 (D): -0.074 0.111 2.616 0.766 -1.959 0.862 RESID 596 (K): -0.260 0.143 0.675 0.888 -0.307 0.533 RESID 597 (L): -1.555 -0.114 -0.016 -0.133 2.587 0.073 RESID 598 (E): -4.511 0.182 -0.593 -0.132 1.131 -0.711 RESID 599 (V): 2.473 0.208 -1.382 -0.527 0.153 0.984 RESID 600 (S): -2.265 -0.291 -0.388 0.497 0.551 -0.253 RESID 601 (L): -0.336 0.110 0.947 0.018 0.384 -1.175 RESID 602 (K): 1.485 -0.306 ----- 0.205 0.445 -0.697 RESID 603 (N): ----- -0.091 -0.746 0.441 -0.110 ----- RESID 604 (N): -0.795 -0.171 0.025 0.479 -0.022 0.106 RESID 605 (V): 1.028 -0.006 1.396 1.430 1.958 -0.046 RESID 606 (V): 3.885 -0.265 -0.251 0.916 -1.166 0.697 RESID 607 (S): -3.811 0.117 -0.283 -0.320 -0.013 -0.052 RESID 608 (V): -3.330 0.255 -1.067 -2.591 0.858 0.346 RESID 609 (N): -0.159 -0.067 0.312 -0.668 -1.101 0.441 RESID 610 (K): -1.539 -0.358 -0.319 0.387 -0.732 -0.256 RESID 611 (E): 4.775 0.113 ----- -0.733 ----- 0.988 RESID 612 (P): ----- 0.131 1.228 0.236 -0.255 ----- RESID 613 (V): 1.934 0.311 0.455 0.078 -0.492 1.210 RESID 614 (A): 0.606 0.073 1.199 0.150 -0.257 -0.018 RESID 615 (E): -1.156 0.071 ----- -0.403 ----- -0.952 RESID 616 (P): ----- 0.526 0.615 -0.475 0.919 ----- RESID 617 (D): -2.019 -0.475 -0.731 -0.680 -2.408 0.993 RESID 618 (I): -0.409 0.006 0.538 1.219 -1.326 0.971 RESID 619 (M): -3.377 0.171 0.438 -0.641 -2.025 -0.373 RESID 620 (A): -3.969 0.142 0.581 -1.003 1.612 0.057 RESID 621 (T): -3.395 -0.153 1.221 -0.143 -0.706 0.934 RESID 622 (N): -0.227 0.020 -0.987 -0.857 -2.344 -0.454 RESID 623 (G): -3.164 ----- -1.477 1.496 ----- -0.369 RESID 624 (V): 2.057 -0.143 -2.204 -0.038 -0.874 -0.064 RESID 625 (V): 3.102 0.186 -1.206 0.180 0.328 0.583 RESID 626 (H): -2.486 0.688 0.636 -0.215 4.162 0.907 RESID 627 (V): -2.207 0.269 0.529 0.498 1.300 0.154 RESID 628 (I): 0.184 0.343 -0.474 0.665 1.175 -0.225 RESID 629 (T): -8.319 0.242 -0.278 -0.198 0.070 0.702 RESID 630 (N): 1.203 0.029 -0.515 0.807 1.974 -0.201 RESID 631 (V): -0.358 -0.229 1.387 1.646 -1.579 0.017 RESID 632 (L): 4.977 -0.241 -0.416 1.212 -0.651 2.498 RESID 633 (Q): -9.014 0.122 ----- -1.120 ----- -0.621 DATA CS_STAT_INFO N RMS: 2.665 ppm Count: 123 Average Difference: 0.609 +/- 2.605 ppm DATA CS_STAT_INFO HA RMS: 0.332 ppm Count: 136 Average Difference: 0.008 +/- 0.333 ppm DATA CS_STAT_INFO C RMS: 1.067 ppm Count: 123 Average Difference: -0.038 +/- 1.070 ppm DATA CS_STAT_INFO CA RMS: 0.915 ppm Count: 132 Average Difference: -0.262 +/- 0.880 ppm DATA CS_STAT_INFO CB RMS: 1.276 ppm Count: 118 Average Difference: -0.139 +/- 1.274 ppm DATA CS_STAT_INFO HN RMS: 0.610 ppm Count: 123 Average Difference: -0.060 +/- 0.610 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 502 (M): C 175.880 175.880 174.557 1.323 RESID 502 (M): CA 55.950 55.950 55.360 0.590 RESID 502 (M): CB 34.203 34.203 33.762 0.441 RESID 503 (G): N 111.090 111.090 107.390 3.700 RESID 503 (G): C 174.009 174.009 173.215 0.794 RESID 503 (G): CA 44.477 44.477 44.469 0.007 RESID 503 (G): H 8.375 8.375 7.703 0.672 RESID 504 (T): N 111.543 111.543 113.798 -2.255 RESID 504 (T): HA 4.437 4.437 4.544 -0.107 RESID 504 (T): C 176.361 176.361 175.394 0.967 RESID 504 (T): CA 61.972 61.972 61.303 0.669 RESID 504 (T): CB 73.041 73.041 70.542 2.499 RESID 504 (T): H 9.227 9.227 8.136 1.091 RESID 505 (V): N 118.236 118.236 122.100 -3.864 RESID 505 (V): HA 3.253 3.253 3.759 -0.506 RESID 505 (V): C 177.287 177.287 177.109 0.178 RESID 505 (V): CA 67.124 67.124 66.022 1.102 RESID 505 (V): CB 31.497 31.497 31.953 -0.456 RESID 505 (V): H 9.896 9.896 9.339 0.557 RESID 506 (M): N 114.146 114.146 118.685 -4.539 RESID 506 (M): HA 4.358 4.358 4.150 0.208 RESID 506 (M): C 178.126 178.126 177.602 0.524 RESID 506 (M): CA 56.050 56.050 57.833 -1.783 RESID 506 (M): CB 30.608 30.608 31.901 -1.293 RESID 506 (M): H 6.970 6.970 7.609 -0.639 RESID 507 (D): N 120.413 120.413 119.787 0.626 RESID 507 (D): HA 4.253 4.253 4.433 -0.180 RESID 507 (D): C 179.824 179.824 178.758 1.066 RESID 507 (D): CA 58.147 58.147 57.452 0.695 RESID 507 (D): CB 40.478 40.478 40.810 -0.332 RESID 507 (D): H 7.433 7.433 7.601 -0.168 RESID 508 (V): N 121.366 121.366 118.741 2.625 RESID 508 (V): HA 3.565 3.565 3.738 -0.173 RESID 508 (V): C 179.112 179.112 177.458 1.654 RESID 508 (V): CA 66.149 66.149 66.290 -0.141 RESID 508 (V): CB 31.570 31.570 31.571 -0.001 RESID 508 (V): H 8.157 8.157 7.994 0.163 RESID 509 (L): N 117.252 117.252 117.141 0.111 RESID 509 (L): HA 4.022 4.022 4.524 -0.502 RESID 509 (L): C 179.092 179.092 179.079 0.013 RESID 509 (L): CA 57.344 57.344 57.517 -0.173 RESID 509 (L): CB 41.922 41.922 41.776 0.146 RESID 509 (L): H 7.859 7.859 7.236 0.623 RESID 510 (K): N 114.815 114.815 116.992 -2.177 RESID 510 (K): HA 3.954 3.954 4.393 -0.439 RESID 510 (K): C 178.026 178.026 178.317 -0.291 RESID 510 (K): CA 59.144 59.144 58.037 1.107 RESID 510 (K): CB 32.697 32.697 32.191 0.505 RESID 510 (K): H 8.376 8.376 7.863 0.513 RESID 511 (G): N 104.635 104.635 107.923 -3.288 RESID 511 (G): C 172.558 172.558 173.818 -1.260 RESID 511 (G): CA 45.505 45.505 44.815 0.690 RESID 511 (G): H 7.593 7.593 7.881 -0.288 RESID 512 (D): N 120.111 120.111 119.064 1.047 RESID 512 (D): HA 4.995 4.995 4.627 0.368 RESID 512 (D): CA 52.583 52.583 52.158 0.425 RESID 512 (D): CB 43.957 43.957 43.093 0.864 RESID 512 (D): H 7.065 7.065 7.284 -0.219 RESID 513 (N): HA 4.448 4.448 4.478 -0.030 RESID 513 (N): C 176.736 176.736 176.384 0.352 RESID 513 (N): CA 55.892 55.892 55.660 0.232 RESID 513 (N): CB 38.085 38.085 38.700 -0.615 RESID 514 (R): N 118.917 118.917 119.805 -0.888 RESID 514 (R): HA 4.169 4.169 4.298 -0.129 RESID 514 (R): C 176.145 176.145 178.885 -2.740 RESID 514 (R): CA 58.062 58.062 57.525 0.537 RESID 514 (R): CB 30.666 30.666 30.186 0.480 RESID 514 (R): H 8.581 8.581 8.312 0.269 RESID 515 (F): N 113.226 113.226 118.268 -5.042 RESID 515 (F): HA 5.779 5.779 4.658 1.121 RESID 515 (F): C 176.587 176.587 178.043 -1.456 RESID 515 (F): CA 56.064 56.064 56.731 -0.667 RESID 515 (F): CB 38.571 38.571 37.135 1.436 RESID 515 (F): H 7.600 7.600 8.810 -1.210 RESID 516 (S): N 116.620 116.620 116.160 0.460 RESID 516 (S): HA 4.049 4.049 4.242 -0.193 RESID 516 (S): C 178.564 178.564 176.129 2.435 RESID 516 (S): CA 62.683 62.683 61.980 0.703 RESID 516 (S): CB 62.150 62.150 63.087 -0.937 RESID 516 (S): H 7.532 7.532 7.890 -0.358 RESID 517 (M): N 124.356 124.356 118.600 5.756 RESID 517 (M): HA 3.991 3.991 4.357 -0.366 RESID 517 (M): C 178.066 178.066 177.741 0.325 RESID 517 (M): CA 59.462 59.462 57.411 2.051 RESID 517 (M): CB 31.596 31.596 31.860 -0.264 RESID 517 (M): H 9.291 9.291 7.552 1.739 RESID 518 (L): N 123.835 123.835 122.037 1.798 RESID 518 (L): HA 3.921 3.921 4.050 -0.129 RESID 518 (L): C 178.217 178.217 178.284 -0.067 RESID 518 (L): CA 58.140 58.140 57.755 0.385 RESID 518 (L): CB 41.332 41.332 41.623 -0.291 RESID 518 (L): H 8.615 8.615 7.573 1.042 RESID 519 (V): N 118.876 118.876 119.409 -0.533 RESID 519 (V): HA 3.305 3.305 3.488 -0.183 RESID 519 (V): C 178.174 178.174 177.711 0.463 RESID 519 (V): CA 67.850 67.850 66.939 0.911 RESID 519 (V): CB 31.701 31.701 31.138 0.563 RESID 519 (V): H 9.059 9.059 8.380 0.679 RESID 520 (A): N 122.184 122.184 121.674 0.510 RESID 520 (A): HA 4.156 4.156 3.981 0.175 RESID 520 (A): C 180.310 180.310 179.184 1.126 RESID 520 (A): CA 55.066 55.066 55.115 -0.049 RESID 520 (A): CB 17.806 17.806 17.844 -0.038 RESID 520 (A): H 7.482 7.482 7.570 -0.088 RESID 521 (A): N 123.379 123.379 121.633 1.746 RESID 521 (A): HA 4.102 4.102 3.998 0.104 RESID 521 (A): C 178.705 178.705 179.587 -0.882 RESID 521 (A): CA 54.908 54.908 54.783 0.125 RESID 521 (A): CB 17.871 17.871 18.251 -0.380 RESID 521 (A): H 8.286 8.286 7.364 0.921 RESID 522 (I): N 120.263 120.263 119.007 1.256 RESID 522 (I): HA 3.304 3.304 3.539 -0.235 RESID 522 (I): C 178.025 178.025 178.428 -0.403 RESID 522 (I): CA 65.979 65.979 65.261 0.718 RESID 522 (I): CB 38.367 38.367 37.508 0.859 RESID 522 (I): H 8.900 8.900 8.410 0.490 RESID 523 (Q): N 118.959 118.959 118.375 0.584 RESID 523 (Q): HA 4.188 4.188 4.098 0.090 RESID 523 (Q): C 180.253 180.253 178.372 1.881 RESID 523 (Q): CA 58.593 58.593 58.260 0.333 RESID 523 (Q): CB 27.632 27.632 28.242 -0.610 RESID 523 (Q): H 7.898 7.898 8.354 -0.456 RESID 524 (S): N 118.150 118.150 113.477 4.673 RESID 524 (S): HA 4.188 4.188 4.375 -0.187 RESID 524 (S): C 175.635 175.635 175.267 0.368 RESID 524 (S): CA 61.732 61.732 59.723 2.009 RESID 524 (S): CB 63.140 63.140 63.313 -0.173 RESID 524 (S): H 8.405 8.405 7.355 1.050 RESID 525 (A): N 119.360 119.360 122.372 -3.012 RESID 525 (A): HA 4.368 4.368 4.379 -0.011 RESID 525 (A): C 176.960 176.960 177.978 -1.018 RESID 525 (A): CA 52.156 52.156 52.651 -0.495 RESID 525 (A): CB 19.947 19.947 19.733 0.214 RESID 525 (A): H 8.277 8.277 7.904 0.373 RESID 526 (G): N 105.968 105.968 107.404 -1.436 RESID 526 (G): C 176.602 176.602 174.694 1.908 RESID 526 (G): CA 46.475 46.475 45.040 1.435 RESID 526 (G): H 7.789 7.789 8.152 -0.363 RESID 527 (L): N 118.466 118.466 118.154 0.312 RESID 527 (L): HA 4.453 4.453 4.756 -0.303 RESID 527 (L): C 175.805 175.805 177.554 -1.749 RESID 527 (L): CA 54.816 54.816 53.845 0.971 RESID 527 (L): CB 45.181 45.181 41.074 4.107 RESID 527 (L): H 8.088 8.088 7.776 0.312 RESID 528 (T): N 118.037 118.037 115.785 2.252 RESID 528 (T): HA 3.539 3.539 3.919 -0.380 RESID 528 (T): C 175.526 175.526 176.212 -0.686 RESID 528 (T): CA 66.828 66.828 66.610 0.218 RESID 528 (T): CB 68.754 68.754 68.491 0.263 RESID 528 (T): H 7.593 7.593 8.166 -0.573 RESID 529 (E): N 117.711 117.711 120.097 -2.386 RESID 529 (E): HA 3.972 3.972 4.094 -0.122 RESID 529 (E): C 179.395 179.395 178.263 1.132 RESID 529 (E): CA 59.788 59.788 59.944 -0.156 RESID 529 (E): CB 28.458 28.458 28.468 -0.010 RESID 529 (E): H 8.304 8.304 8.700 -0.396 RESID 530 (T): N 116.155 116.155 115.108 1.047 RESID 530 (T): HA 3.756 3.756 4.015 -0.259 RESID 530 (T): C 175.838 175.838 176.190 -0.352 RESID 530 (T): CA 67.156 67.156 66.761 0.395 RESID 530 (T): CB 69.159 69.159 68.663 0.495 RESID 530 (T): H 7.692 7.692 7.945 -0.253 RESID 531 (L): N 116.655 116.655 117.701 -1.046 RESID 531 (L): HA 3.921 3.921 3.757 0.164 RESID 531 (L): C 176.177 176.177 177.404 -1.227 RESID 531 (L): CA 55.553 55.553 55.617 -0.064 RESID 531 (L): CB 41.533 41.533 40.938 0.595 RESID 531 (L): H 7.103 7.103 7.750 -0.647 RESID 532 (N): N 118.711 118.711 116.773 1.938 RESID 532 (N): HA 4.976 4.976 4.650 0.326 RESID 532 (N): C 174.819 174.819 174.991 -0.172 RESID 532 (N): CA 52.121 52.121 53.077 -0.956 RESID 532 (N): CB 40.989 40.989 39.514 1.475 RESID 532 (N): H 7.735 7.735 7.423 0.312 RESID 533 (R): N 119.777 119.777 120.776 -0.999 RESID 533 (R): HA 4.529 4.529 4.411 0.118 RESID 533 (R): C 175.340 175.340 175.757 -0.417 RESID 533 (R): CA 55.624 55.624 55.896 -0.272 RESID 533 (R): CB 32.805 32.805 30.920 1.885 RESID 533 (R): H 7.287 7.287 7.389 -0.102 RESID 534 (E): N 120.198 120.198 122.862 -2.664 RESID 534 (E): HA 4.235 4.235 4.315 -0.080 RESID 534 (E): C 176.305 176.305 176.389 -0.084 RESID 534 (E): CA 57.738 57.738 56.542 1.196 RESID 534 (E): CB 29.694 29.694 29.965 -0.271 RESID 534 (E): H 8.517 8.517 8.401 0.116 RESID 535 (G): N 111.018 111.018 108.095 2.923 RESID 535 (G): C 170.570 170.570 172.177 -1.607 RESID 535 (G): CA 44.825 44.825 44.515 0.310 RESID 535 (G): H 7.955 7.955 8.427 -0.472 RESID 536 (V): N 114.867 114.867 117.129 -2.262 RESID 536 (V): HA 4.128 4.128 4.453 -0.325 RESID 536 (V): C 173.020 173.020 173.367 -0.347 RESID 536 (V): CA 59.407 59.407 60.711 -1.304 RESID 536 (V): CB 33.682 33.682 33.334 0.348 RESID 536 (V): H 7.198 7.198 7.737 -0.539 RESID 537 (Y): N 117.363 117.363 122.321 -4.958 RESID 537 (Y): HA 5.199 5.199 5.279 -0.080 RESID 537 (Y): C 176.278 176.278 174.975 1.303 RESID 537 (Y): CA 56.770 56.770 56.850 -0.080 RESID 537 (Y): CB 42.544 42.544 43.096 -0.552 RESID 537 (Y): H 7.507 7.507 7.749 -0.242 RESID 538 (T): N 117.120 117.120 119.055 -1.935 RESID 538 (T): HA 4.781 4.781 4.801 -0.020 RESID 538 (T): C 173.406 173.406 173.443 -0.037 RESID 538 (T): CA 62.197 62.197 62.066 0.131 RESID 538 (T): CB 70.922 70.922 69.626 1.296 RESID 538 (T): H 7.906 7.906 9.140 -1.234 RESID 539 (V): N 126.768 126.768 127.144 -0.376 RESID 539 (V): HA 4.603 4.603 4.871 -0.268 RESID 539 (V): C 174.038 174.038 174.486 -0.448 RESID 539 (V): CA 61.168 61.168 60.787 0.381 RESID 539 (V): CB 33.995 33.995 33.437 0.558 RESID 539 (V): H 9.154 9.154 8.636 0.518 RESID 540 (F): N 128.517 128.517 127.263 1.254 RESID 540 (F): HA 5.331 5.331 5.037 0.294 RESID 540 (F): C 173.429 173.429 175.198 -1.769 RESID 540 (F): CA 57.682 57.682 56.736 0.946 RESID 540 (F): CB 38.449 38.449 39.178 -0.730 RESID 540 (F): H 9.087 9.087 8.936 0.151 RESID 541 (A): N 125.981 125.981 129.374 -3.393 RESID 541 (A): HA 4.583 4.583 4.654 -0.071 RESID 541 (A): CA 48.996 48.996 49.153 -0.157 RESID 541 (A): CB 23.007 23.007 18.730 4.277 RESID 541 (A): H 8.666 8.666 8.194 0.472 RESID 542 (P): HA 5.017 5.017 5.167 -0.150 RESID 542 (P): C 177.809 177.809 177.415 0.394 RESID 542 (P): CA 61.079 61.079 62.190 -1.111 RESID 542 (P): CB 31.835 31.835 32.001 -0.166 RESID 543 (T): N 112.053 112.053 115.710 -3.657 RESID 543 (T): HA 4.464 4.464 4.489 -0.025 RESID 543 (T): C 176.413 176.413 176.313 0.100 RESID 543 (T): CA 60.762 60.762 60.499 0.263 RESID 543 (T): CB 71.542 71.542 70.093 1.449 RESID 543 (T): H 7.731 7.731 8.652 -0.921 RESID 544 (N): N 119.183 119.183 118.144 1.039 RESID 544 (N): HA 4.700 4.700 4.570 0.130 RESID 544 (N): C 178.324 178.324 177.610 0.714 RESID 544 (N): CA 56.306 56.306 56.433 -0.127 RESID 544 (N): CB 37.206 37.206 38.347 -1.141 RESID 544 (N): H 8.883 8.883 8.815 0.068 RESID 545 (E): N 118.549 118.549 119.323 -0.774 RESID 545 (E): C 178.200 178.200 177.741 0.459 RESID 545 (E): CA 59.936 59.936 59.043 0.893 RESID 545 (E): CB 29.347 29.347 28.587 0.760 RESID 545 (E): H 8.283 8.283 8.248 0.035 RESID 546 (A): N 122.120 122.120 123.190 -1.070 RESID 546 (A): HA 4.044 4.044 4.203 -0.159 RESID 546 (A): C 180.432 180.432 179.432 1.000 RESID 546 (A): CA 55.069 55.069 54.736 0.333 RESID 546 (A): CB 19.593 19.593 18.375 1.218 RESID 546 (A): H 7.485 7.485 7.514 -0.029 RESID 547 (F): N 115.213 115.213 116.752 -1.539 RESID 547 (F): HA 4.046 4.046 4.291 -0.245 RESID 547 (F): C 179.098 179.098 177.232 1.866 RESID 547 (F): CA 62.105 62.105 61.207 0.898 RESID 547 (F): CB 39.759 39.759 38.655 1.104 RESID 547 (F): H 7.363 7.363 7.468 -0.105 RESID 548 (R): N 118.451 118.451 120.445 -1.994 RESID 548 (R): HA 3.989 3.989 4.034 -0.045 RESID 548 (R): C 176.382 176.382 178.556 -2.174 RESID 548 (R): CA 58.915 58.915 58.901 0.014 RESID 548 (R): CB 30.150 30.150 30.232 -0.082 RESID 548 (R): H 8.266 8.266 8.127 0.139 RESID 549 (A): N 118.978 118.978 122.573 -3.595 RESID 549 (A): HA 4.279 4.279 4.143 0.136 RESID 549 (A): C 178.745 178.745 178.154 0.591 RESID 549 (A): CA 52.652 52.652 53.905 -1.253 RESID 549 (A): CB 18.947 18.947 18.609 0.338 RESID 549 (A): H 7.416 7.416 7.811 -0.395 RESID 550 (L): N 119.842 119.842 120.710 -0.868 RESID 550 (L): HA 4.531 4.531 4.428 0.103 RESID 550 (L): CA 53.313 53.313 53.089 0.224 RESID 550 (L): CB 42.418 42.418 41.758 0.660 RESID 550 (L): H 7.138 7.138 7.253 -0.115 RESID 551 (P): HA 4.789 4.789 4.675 0.114 RESID 551 (P): CA 61.784 61.784 62.075 -0.291 RESID 551 (P): CB 31.342 31.342 31.288 0.054 RESID 552 (P): HA 4.115 4.115 4.125 -0.010 RESID 552 (P): CA 66.346 66.346 66.100 0.246 RESID 552 (P): CB 33.383 33.383 32.031 1.352 RESID 553 (R): C 179.024 179.024 178.244 0.780 RESID 553 (R): CA 59.454 59.454 59.357 0.097 RESID 553 (R): CB 29.694 29.694 30.067 -0.373 RESID 554 (E): N 119.712 119.712 118.612 1.100 RESID 554 (E): HA 4.366 4.366 4.153 0.213 RESID 554 (E): C 178.437 178.437 179.037 -0.600 RESID 554 (E): CA 58.362 58.362 58.984 -0.622 RESID 554 (E): CB 29.727 29.727 29.079 0.648 RESID 554 (E): H 7.526 7.526 7.642 -0.116 RESID 555 (R): N 120.112 120.112 119.251 0.861 RESID 555 (R): HA 3.845 3.845 4.099 -0.254 RESID 555 (R): C 177.902 177.902 178.662 -0.760 RESID 555 (R): CA 60.362 60.362 59.466 0.896 RESID 555 (R): CB 30.295 30.295 29.661 0.634 RESID 555 (R): H 8.452 8.452 8.870 -0.418 RESID 556 (S): N 111.829 111.829 115.046 -3.217 RESID 556 (S): HA 4.138 4.138 4.264 -0.126 RESID 556 (S): C 177.151 177.151 176.516 0.635 RESID 556 (S): CA 61.661 61.661 61.080 0.581 RESID 556 (S): CB 62.874 62.874 62.985 -0.111 RESID 556 (S): H 8.200 8.200 7.756 0.444 RESID 557 (R): N 122.459 122.459 121.305 1.154 RESID 557 (R): HA 4.068 4.068 4.058 0.010 RESID 557 (R): C 178.190 178.190 179.331 -1.141 RESID 557 (R): CA 59.121 59.121 59.097 0.024 RESID 557 (R): CB 30.508 30.508 30.168 0.340 RESID 557 (R): H 7.589 7.589 7.724 -0.135 RESID 558 (L): N 117.826 117.826 121.753 -3.927 RESID 558 (L): HA 4.109 4.109 4.096 0.013 RESID 558 (L): C 177.217 177.217 178.334 -1.117 RESID 558 (L): CA 57.778 57.778 57.749 0.029 RESID 558 (L): CB 42.428 42.428 41.728 0.700 RESID 558 (L): H 8.034 8.034 8.319 -0.285 RESID 559 (L): N 112.187 112.187 114.285 -2.098 RESID 559 (L): HA 4.211 4.211 4.224 -0.013 RESID 559 (L): C 179.037 179.037 178.135 0.902 RESID 559 (L): CA 56.250 56.250 55.386 0.864 RESID 559 (L): CB 41.186 41.186 41.387 -0.201 RESID 559 (L): H 7.844 7.844 7.915 -0.071 RESID 560 (G): N 104.550 104.550 105.930 -1.380 RESID 560 (G): C 173.292 173.292 174.240 -0.948 RESID 560 (G): CA 45.525 45.525 45.081 0.444 RESID 560 (G): H 7.565 7.565 7.404 0.161 RESID 561 (D): N 120.720 120.720 120.398 0.322 RESID 561 (D): HA 4.896 4.896 4.811 0.085 RESID 561 (D): C 174.791 174.791 175.495 -0.704 RESID 561 (D): CA 52.557 52.557 53.536 -0.979 RESID 561 (D): CB 42.146 42.146 43.156 -1.010 RESID 561 (D): H 7.255 7.255 7.482 -0.227 RESID 562 (A): N 126.814 126.814 128.982 -2.168 RESID 562 (A): HA 4.041 4.041 3.984 0.057 RESID 562 (A): C 180.100 180.100 178.710 1.390 RESID 562 (A): CA 55.682 55.682 54.803 0.879 RESID 562 (A): CB 18.903 18.903 18.940 -0.037 RESID 562 (A): H 8.674 8.674 8.789 -0.115 RESID 563 (K): N 118.169 118.169 118.324 -0.155 RESID 563 (K): HA 4.157 4.157 3.951 0.206 RESID 563 (K): C 179.513 179.513 178.328 1.185 RESID 563 (K): CA 59.404 59.404 59.688 -0.284 RESID 563 (K): CB 31.966 31.966 32.433 -0.467 RESID 563 (K): H 8.143 8.143 8.751 -0.608 RESID 564 (E): N 121.540 121.540 118.994 2.546 RESID 564 (E): HA 4.265 4.265 4.111 0.154 RESID 564 (E): C 179.400 179.400 179.125 0.275 RESID 564 (E): CA 58.381 58.381 58.854 -0.473 RESID 564 (E): CB 29.262 29.262 29.143 0.119 RESID 564 (E): H 7.812 7.812 7.683 0.129 RESID 565 (L): N 120.816 120.816 120.655 0.161 RESID 565 (L): HA 4.114 4.114 4.015 0.099 RESID 565 (L): C 178.632 178.632 178.925 -0.293 RESID 565 (L): CA 58.006 58.006 58.523 -0.517 RESID 565 (L): CB 41.401 41.401 41.211 0.190 RESID 565 (L): H 8.757 8.757 7.575 1.182 RESID 566 (A): N 118.909 118.909 120.601 -1.692 RESID 566 (A): HA 3.916 3.916 3.932 -0.016 RESID 566 (A): C 178.874 178.874 179.513 -0.639 RESID 566 (A): CA 55.967 55.967 55.392 0.575 RESID 566 (A): CB 18.119 18.119 18.215 -0.096 RESID 566 (A): H 8.058 8.058 8.100 -0.042 RESID 567 (N): N 115.314 115.314 117.255 -1.941 RESID 567 (N): HA 4.442 4.442 4.590 -0.148 RESID 567 (N): C 176.598 176.598 177.815 -1.217 RESID 567 (N): CA 57.146 57.146 55.963 1.183 RESID 567 (N): CB 39.032 39.032 39.095 -0.063 RESID 567 (N): H 7.478 7.478 7.705 -0.227 RESID 568 (I): N 117.111 117.111 119.890 -2.779 RESID 568 (I): HA 3.996 3.996 3.941 0.055 RESID 568 (I): C 179.707 179.707 178.446 1.261 RESID 568 (I): CA 63.604 63.604 64.198 -0.594 RESID 568 (I): CB 37.428 37.428 37.486 -0.058 RESID 568 (I): H 8.027 8.027 8.308 -0.281 RESID 569 (L): N 121.388 121.388 118.195 3.193 RESID 569 (L): HA 4.100 4.100 4.560 -0.460 RESID 569 (L): C 179.729 179.729 179.243 0.486 RESID 569 (L): CA 58.592 58.592 57.682 0.910 RESID 569 (L): CB 41.914 41.914 41.465 0.449 RESID 569 (L): H 8.985 8.985 8.281 0.704 RESID 570 (K): N 116.226 116.226 119.960 -3.734 RESID 570 (K): HA 3.938 3.938 4.094 -0.156 RESID 570 (K): C 177.620 177.620 178.274 -0.654 RESID 570 (K): CA 60.800 60.800 58.961 1.839 RESID 570 (K): CB 32.441 32.441 32.374 0.067 RESID 570 (K): H 8.525 8.525 7.724 0.801 RESID 571 (Y): N 120.076 120.076 118.828 1.248 RESID 571 (Y): HA 4.624 4.624 4.411 0.213 RESID 571 (Y): C 171.915 171.915 176.652 -4.737 RESID 571 (Y): CA 58.886 58.886 59.235 -0.349 RESID 571 (Y): CB 38.763 38.763 38.308 0.455 RESID 571 (Y): H 7.624 7.624 7.838 -0.214 RESID 572 (H): N 108.895 108.895 116.044 -7.149 RESID 572 (H): HA 4.191 4.191 4.580 -0.389 RESID 572 (H): C 173.852 173.852 174.078 -0.226 RESID 572 (H): CA 58.870 58.870 58.148 0.722 RESID 572 (H): CB 28.158 28.158 30.519 -2.361 RESID 572 (H): H 7.532 7.532 7.825 -0.293 RESID 573 (I): N 117.580 117.580 119.803 -2.223 RESID 573 (I): HA 5.209 5.209 4.553 0.656 RESID 573 (I): C 175.691 175.691 175.135 0.556 RESID 573 (I): CA 59.627 59.627 60.744 -1.117 RESID 573 (I): CB 40.690 40.690 39.088 1.602 RESID 573 (I): H 7.310 7.310 7.128 0.182 RESID 574 (G): N 111.704 111.704 113.773 -2.069 RESID 574 (G): C 173.963 173.963 174.090 -0.127 RESID 574 (G): CA 43.935 43.935 43.627 0.308 RESID 574 (G): H 10.187 10.187 9.295 0.892 RESID 575 (D): N 120.565 120.565 118.863 1.702 RESID 575 (D): HA 4.768 4.768 4.684 0.084 RESID 575 (D): C 174.774 174.774 175.572 -0.798 RESID 575 (D): CA 53.727 53.727 53.940 -0.213 RESID 575 (D): CB 40.836 40.836 41.278 -0.442 RESID 575 (D): H 8.356 8.356 8.365 -0.009 RESID 576 (E): N 114.303 114.303 118.211 -3.908 RESID 576 (E): HA 4.471 4.471 4.528 -0.057 RESID 576 (E): C 175.374 175.374 175.571 -0.197 RESID 576 (E): CA 54.487 54.487 54.690 -0.203 RESID 576 (E): CB 33.319 33.319 33.139 0.180 RESID 576 (E): H 7.271 7.271 8.110 -0.839 RESID 577 (I): N 120.967 120.967 126.716 -5.749 RESID 577 (I): HA 3.577 3.577 4.434 -0.857 RESID 577 (I): C 174.824 174.824 175.775 -0.951 RESID 577 (I): CA 62.328 62.328 61.176 1.152 RESID 577 (I): CB 38.410 38.410 37.788 0.622 RESID 577 (I): H 8.498 8.498 8.669 -0.171 RESID 578 (L): N 132.772 132.772 130.458 2.314 RESID 578 (L): HA 4.772 4.772 4.732 0.040 RESID 578 (L): C 174.159 174.159 176.056 -1.897 RESID 578 (L): CA 53.897 53.897 53.685 0.212 RESID 578 (L): CB 44.049 44.049 42.245 1.804 RESID 578 (L): H 7.992 7.992 8.233 -0.241 RESID 579 (V): N 118.382 118.382 121.194 -2.812 RESID 579 (V): HA 4.771 4.771 4.546 0.225 RESID 579 (V): C 178.418 178.418 176.694 1.724 RESID 579 (V): CA 59.503 59.503 59.956 -0.453 RESID 579 (V): CB 33.434 33.434 32.798 0.636 RESID 579 (V): H 7.954 7.954 8.269 -0.315 RESID 580 (S): N 121.875 121.875 117.478 4.397 RESID 580 (S): HA 3.838 3.838 4.167 -0.329 RESID 580 (S): C 177.145 177.145 175.836 1.309 RESID 580 (S): CA 62.909 62.909 61.148 1.761 RESID 580 (S): CB 62.215 62.215 62.930 -0.715 RESID 580 (S): H 11.083 11.083 8.733 2.350 RESID 581 (G): N 107.458 107.458 106.565 0.893 RESID 581 (G): C 174.750 174.750 174.196 0.554 RESID 581 (G): CA 45.939 45.939 44.786 1.153 RESID 581 (G): H 8.277 8.277 8.422 -0.145 RESID 582 (G): N 107.852 107.852 108.211 -0.359 RESID 582 (G): C 174.378 174.378 174.874 -0.496 RESID 582 (G): CA 44.526 44.526 44.903 -0.376 RESID 582 (G): H 8.246 8.246 7.834 0.412 RESID 583 (I): N 120.968 120.968 120.767 0.201 RESID 583 (I): HA 3.817 3.817 3.990 -0.173 RESID 583 (I): C 175.640 175.640 177.255 -1.615 RESID 583 (I): CA 62.947 62.947 62.927 0.020 RESID 583 (I): CB 39.088 39.088 38.892 0.196 RESID 583 (I): H 7.306 7.306 7.260 0.046 RESID 584 (G): N 112.093 112.093 107.783 4.310 RESID 584 (G): C 173.086 173.086 173.937 -0.851 RESID 584 (G): CA 45.544 45.544 46.326 -0.782 RESID 584 (G): H 7.947 7.947 8.685 -0.738 RESID 585 (A): N 125.044 125.044 123.426 1.618 RESID 585 (A): HA 4.314 4.314 4.680 -0.366 RESID 585 (A): C 177.355 177.355 175.152 2.203 RESID 585 (A): CA 54.149 54.149 51.900 2.249 RESID 585 (A): CB 19.671 19.671 21.397 -1.726 RESID 585 (A): H 8.295 8.295 8.027 0.268 RESID 586 (L): N 118.525 118.525 119.638 -1.113 RESID 586 (L): HA 4.713 4.713 5.235 -0.522 RESID 586 (L): C 175.568 175.568 174.975 0.593 RESID 586 (L): CA 56.164 56.164 54.650 1.514 RESID 586 (L): CB 43.695 43.695 45.684 -1.989 RESID 586 (L): H 7.804 7.804 7.987 -0.183 RESID 587 (V): N 128.017 128.017 124.850 3.167 RESID 587 (V): HA 4.303 4.303 4.511 -0.208 RESID 587 (V): C 174.137 174.137 173.444 0.693 RESID 587 (V): CA 61.394 61.394 60.073 1.321 RESID 587 (V): CB 35.715 35.715 36.158 -0.443 RESID 587 (V): H 9.514 9.514 9.380 0.134 RESID 588 (R): N 125.361 125.361 128.297 -2.936 RESID 588 (R): HA 5.264 5.264 4.665 0.599 RESID 588 (R): C 174.993 174.993 175.219 -0.226 RESID 588 (R): CA 54.767 54.767 55.172 -0.405 RESID 588 (R): CB 30.134 30.134 29.605 0.529 RESID 588 (R): H 8.616 8.616 8.499 0.117 RESID 589 (L): N 128.011 128.011 128.529 -0.518 RESID 589 (L): HA 4.568 4.568 4.573 -0.005 RESID 589 (L): C 174.937 174.937 175.487 -0.550 RESID 589 (L): CA 53.169 53.169 53.906 -0.737 RESID 589 (L): CB 46.013 46.013 43.672 2.341 RESID 589 (L): H 8.814 8.814 9.151 -0.337 RESID 590 (K): N 129.467 129.467 127.563 1.904 RESID 590 (K): HA 4.028 4.028 4.625 -0.597 RESID 590 (K): C 174.523 174.523 176.375 -1.852 RESID 590 (K): CA 58.450 58.450 57.201 1.249 RESID 590 (K): CB 32.398 32.398 33.434 -1.036 RESID 590 (K): H 9.414 9.414 9.381 0.033 RESID 591 (S): N 121.877 121.877 116.503 5.374 RESID 591 (S): HA 5.622 5.622 5.184 0.438 RESID 591 (S): C 178.072 178.072 176.033 2.039 RESID 591 (S): CA 58.281 58.281 56.377 1.904 RESID 591 (S): CB 67.446 67.446 65.980 1.466 RESID 591 (S): H 7.965 7.965 8.896 -0.931 RESID 592 (L): N 121.378 121.378 122.594 -1.216 RESID 592 (L): HA 4.303 4.303 4.119 0.184 RESID 592 (L): C 178.509 178.509 177.542 0.967 RESID 592 (L): CA 57.264 57.264 57.607 -0.343 RESID 592 (L): CB 41.391 41.391 41.377 0.014 RESID 592 (L): H 9.327 9.327 8.832 0.495 RESID 593 (Q): N 119.354 119.354 116.815 2.539 RESID 593 (Q): C 176.197 176.197 177.336 -1.139 RESID 593 (Q): CA 56.498 56.498 57.475 -0.977 RESID 593 (Q): CB 27.279 27.279 29.622 -2.343 RESID 593 (Q): H 7.526 7.526 7.754 -0.228 RESID 594 (G): N 109.497 109.497 107.120 2.377 RESID 594 (G): C 174.379 174.379 173.934 0.445 RESID 594 (G): CA 45.468 45.468 44.778 0.690 RESID 594 (G): H 7.632 7.632 7.918 -0.286 RESID 595 (D): N 121.403 121.403 121.455 -0.052 RESID 595 (D): HA 4.900 4.900 5.027 -0.127 RESID 595 (D): C 177.399 177.399 174.487 2.912 RESID 595 (D): CA 54.569 54.569 52.641 1.928 RESID 595 (D): CB 41.291 41.291 42.615 -1.324 RESID 595 (D): H 8.835 8.835 7.840 0.995 RESID 596 (K): N 119.362 119.362 118.998 0.364 RESID 596 (K): HA 5.044 5.044 4.782 0.262 RESID 596 (K): C 176.620 176.620 175.166 1.454 RESID 596 (K): CA 56.128 56.128 54.478 1.650 RESID 596 (K): CB 33.880 33.880 34.655 -0.775 RESID 596 (K): H 9.018 9.018 8.515 0.503 RESID 597 (L): N 125.543 125.543 125.130 0.413 RESID 597 (L): HA 4.354 4.354 4.377 -0.023 RESID 597 (L): C 176.218 176.218 176.003 0.215 RESID 597 (L): CA 53.937 53.937 53.227 0.710 RESID 597 (L): CB 45.114 45.114 40.688 4.426 RESID 597 (L): H 9.304 9.304 9.238 0.066 RESID 598 (E): N 121.122 121.122 126.426 -5.304 RESID 598 (E): HA 4.638 4.638 4.504 0.134 RESID 598 (E): C 175.099 175.099 175.649 -0.550 RESID 598 (E): CA 55.729 55.729 56.258 -0.529 RESID 598 (E): CB 30.554 30.554 29.480 1.074 RESID 598 (E): H 8.314 8.314 9.539 -1.225 RESID 599 (V): N 130.705 130.705 126.991 3.714 RESID 599 (V): HA 5.043 5.043 5.229 -0.186 RESID 599 (V): C 173.758 173.758 175.258 -1.500 RESID 599 (V): CA 61.106 61.106 61.084 0.021 RESID 599 (V): CB 32.772 32.772 32.488 0.284 RESID 599 (V): H 9.330 9.330 8.489 0.841 RESID 600 (S): N 119.932 119.932 120.924 -0.992 RESID 600 (S): HA 4.942 4.942 5.171 -0.229 RESID 600 (S): C 171.934 171.934 172.078 -0.144 RESID 600 (S): CA 56.624 56.624 56.294 0.330 RESID 600 (S): CB 67.420 67.420 66.243 1.177 RESID 600 (S): H 9.016 9.016 9.019 -0.003 RESID 601 (L): N 122.984 122.984 124.215 -1.231 RESID 601 (L): HA 5.047 5.047 4.933 0.114 RESID 601 (L): C 175.753 175.753 174.298 1.455 RESID 601 (L): CA 54.293 54.293 54.586 -0.293 RESID 601 (L): CB 45.099 45.099 45.313 -0.214 RESID 601 (L): H 7.919 7.919 8.632 -0.713 RESID 602 (K): N 126.471 126.471 125.027 1.444 RESID 602 (K): HA 4.455 4.455 4.741 -0.286 RESID 602 (K): CA 55.698 55.698 55.207 0.491 RESID 602 (K): CB 35.012 35.012 34.194 0.818 RESID 602 (K): H 8.335 8.335 8.250 0.085 RESID 603 (N): HA 4.293 4.293 4.364 -0.071 RESID 603 (N): C 174.155 174.155 174.738 -0.583 RESID 603 (N): CA 54.747 54.747 53.928 0.819 RESID 603 (N): CB 37.176 37.176 38.075 -0.899 RESID 604 (N): N 108.810 108.810 110.686 -1.876 RESID 604 (N): HA 4.167 4.167 4.313 -0.146 RESID 604 (N): C 173.758 173.758 173.602 0.156 RESID 604 (N): CA 55.175 55.175 54.815 0.360 RESID 604 (N): CB 38.207 38.207 38.182 0.025 RESID 604 (N): H 8.680 8.680 8.385 0.295 RESID 605 (V): N 121.572 121.572 120.745 0.827 RESID 605 (V): HA 4.288 4.288 4.046 0.242 RESID 605 (V): C 176.336 176.336 175.156 1.180 RESID 605 (V): CA 62.139 62.139 62.248 -0.109 RESID 605 (V): CB 34.436 34.436 31.968 2.468 RESID 605 (V): H 7.908 7.908 7.566 0.342 RESID 606 (V): N 133.223 133.223 130.310 2.913 RESID 606 (V): HA 4.627 4.627 4.933 -0.306 RESID 606 (V): C 174.704 174.704 174.855 -0.151 RESID 606 (V): CA 61.787 61.787 61.379 0.408 RESID 606 (V): CB 32.211 32.211 33.669 -1.458 RESID 606 (V): H 9.418 9.418 8.416 1.002 RESID 607 (S): N 120.743 120.743 124.548 -3.805 RESID 607 (S): HA 5.365 5.365 5.062 0.303 RESID 607 (S): C 171.934 171.934 172.162 -0.228 RESID 607 (S): CA 56.958 56.958 56.617 0.341 RESID 607 (S): CB 66.469 66.469 66.415 0.054 RESID 607 (S): H 9.123 9.123 8.677 0.446 RESID 608 (V): N 121.138 121.138 122.691 -1.553 RESID 608 (V): HA 4.780 4.780 4.502 0.278 RESID 608 (V): C 173.903 173.903 174.965 -1.062 RESID 608 (V): CA 57.399 57.399 59.909 -2.510 RESID 608 (V): CB 33.962 33.962 33.814 0.148 RESID 608 (V): H 9.144 9.144 8.836 0.308 RESID 609 (N): N 128.266 128.266 128.029 0.237 RESID 609 (N): HA 4.265 4.265 4.222 0.043 RESID 609 (N): C 175.296 175.296 174.869 0.427 RESID 609 (N): CA 54.008 54.008 54.567 -0.559 RESID 609 (N): CB 35.921 35.921 36.525 -0.604 RESID 609 (N): H 9.783 9.783 9.180 0.603 RESID 610 (K): N 107.513 107.513 112.838 -5.325 RESID 610 (K): HA 3.648 3.648 3.956 -0.308 RESID 610 (K): C 175.617 175.617 175.350 0.267 RESID 610 (K): CA 58.403 58.403 58.379 0.024 RESID 610 (K): CB 30.521 30.521 32.205 -1.684 RESID 610 (K): H 8.302 8.302 8.534 -0.232 RESID 611 (E): N 125.401 125.401 120.634 4.767 RESID 611 (E): HA 4.799 4.799 4.638 0.161 RESID 611 (E): CA 52.906 52.906 53.696 -0.790 RESID 611 (E): H 8.565 8.565 7.475 1.090 RESID 612 (P): HA 4.686 4.686 4.494 0.192 RESID 612 (P): C 177.464 177.464 176.045 1.419 RESID 612 (P): CA 62.663 62.663 62.441 0.222 RESID 612 (P): CB 32.151 32.151 32.418 -0.267 RESID 613 (V): N 124.842 124.842 122.164 2.678 RESID 613 (V): HA 4.284 4.284 4.062 0.222 RESID 613 (V): C 176.520 176.520 176.106 0.414 RESID 613 (V): CA 62.290 62.290 61.739 0.551 RESID 613 (V): CB 32.203 32.203 31.513 0.690 RESID 613 (V): H 9.226 9.226 7.836 1.390 RESID 614 (A): N 132.511 132.511 132.047 0.464 RESID 614 (A): HA 4.337 4.337 4.313 0.024 RESID 614 (A): C 178.395 178.395 177.109 1.286 RESID 614 (A): CA 54.022 54.022 53.419 0.603 RESID 614 (A): CB 19.663 19.663 20.017 -0.353 RESID 614 (A): H 8.910 8.910 8.969 -0.059 RESID 615 (E): N 115.091 115.091 116.617 -1.526 RESID 615 (E): HA 4.873 4.873 4.804 0.069 RESID 615 (E): CA 53.488 53.488 54.026 -0.538 RESID 615 (E): H 6.869 6.869 7.817 -0.948 RESID 616 (P): HA 5.644 5.644 5.127 0.517 RESID 616 (P): C 177.124 177.124 176.897 0.227 RESID 616 (P): CA 62.038 62.038 62.615 -0.577 RESID 616 (P): CB 33.662 33.662 32.706 0.956 RESID 617 (D): N 114.361 114.361 117.866 -3.505 RESID 617 (D): HA 3.885 3.885 4.273 -0.388 RESID 617 (D): C 174.982 174.982 175.345 -0.363 RESID 617 (D): CA 54.875 54.875 55.179 -0.304 RESID 617 (D): CB 37.661 37.661 40.330 -2.669 RESID 617 (D): H 9.745 9.745 8.493 1.252 RESID 618 (I): N 121.057 121.057 121.079 -0.022 RESID 618 (I): HA 4.039 4.039 4.163 -0.124 RESID 618 (I): C 175.857 175.857 175.362 0.495 RESID 618 (I): CA 62.841 62.841 60.838 2.003 RESID 618 (I): CB 36.496 36.496 38.474 -1.978 RESID 618 (I): H 8.754 8.754 7.760 0.994 RESID 619 (M): N 125.664 125.664 127.133 -1.469 RESID 619 (M): HA 4.604 4.604 4.385 0.219 RESID 619 (M): C 174.825 174.825 175.549 -0.724 RESID 619 (M): CA 55.006 55.006 54.965 0.041 RESID 619 (M): CB 31.457 31.457 31.762 -0.305 RESID 619 (M): H 8.077 8.077 8.643 -0.566 RESID 620 (A): N 122.929 122.929 127.571 -4.642 RESID 620 (A): HA 4.895 4.895 4.713 0.182 RESID 620 (A): C 177.945 177.945 177.077 0.868 RESID 620 (A): CA 50.023 50.023 50.754 -0.731 RESID 620 (A): CB 23.030 23.030 22.517 0.513 RESID 620 (A): H 8.386 8.386 8.254 0.132 RESID 621 (T): N 111.051 111.051 115.227 -4.176 RESID 621 (T): HA 4.046 4.046 4.152 -0.106 RESID 621 (T): C 176.366 176.366 174.999 1.367 RESID 621 (T): CA 64.526 64.526 65.044 -0.518 RESID 621 (T): CB 68.423 68.423 69.097 -0.674 RESID 621 (T): H 9.176 9.176 8.770 0.406 RESID 622 (N): N 117.402 117.402 117.051 0.351 RESID 622 (N): HA 5.034 5.034 4.977 0.057 RESID 622 (N): C 173.258 173.258 174.246 -0.988 RESID 622 (N): CA 51.163 51.163 51.621 -0.458 RESID 622 (N): CB 37.038 37.038 39.011 -1.974 RESID 622 (N): H 7.970 7.970 8.263 -0.293 RESID 623 (G): N 102.697 102.697 105.367 -2.670 RESID 623 (G): C 169.960 169.960 171.629 -1.669 RESID 623 (G): CA 46.700 46.700 45.224 1.476 RESID 623 (G): H 6.916 6.916 7.405 -0.489 RESID 624 (V): N 120.074 120.074 118.703 1.371 RESID 624 (V): HA 4.882 4.882 4.970 -0.088 RESID 624 (V): C 170.860 170.860 173.498 -2.638 RESID 624 (V): CA 58.597 58.597 59.119 -0.522 RESID 624 (V): CB 34.915 34.915 36.340 -1.425 RESID 624 (V): H 8.474 8.474 8.349 0.125 RESID 625 (V): N 127.537 127.537 123.936 3.601 RESID 625 (V): HA 4.641 4.641 4.659 -0.018 RESID 625 (V): C 172.913 172.913 173.907 -0.994 RESID 625 (V): CA 60.474 60.474 60.115 0.359 RESID 625 (V): CB 34.138 34.138 34.451 -0.313 RESID 625 (V): H 9.093 9.093 8.594 0.499 RESID 626 (H): N 124.236 124.236 125.378 -1.142 RESID 626 (H): HA 5.499 5.499 5.053 0.446 RESID 626 (H): C 175.690 175.690 175.188 0.502 RESID 626 (H): CA 53.204 53.204 53.970 -0.766 RESID 626 (H): CB 34.315 34.315 31.198 3.117 RESID 626 (H): H 8.732 8.732 8.526 0.206 RESID 627 (V): N 124.683 124.683 126.658 -1.975 RESID 627 (V): HA 4.493 4.493 4.234 0.259 RESID 627 (V): C 176.380 176.380 175.705 0.675 RESID 627 (V): CA 64.757 64.757 63.921 0.836 RESID 627 (V): CB 32.888 32.888 32.073 0.815 RESID 627 (V): H 8.827 8.827 8.791 0.036 RESID 628 (I): N 121.094 121.094 120.438 0.656 RESID 628 (I): HA 5.143 5.143 4.885 0.258 RESID 628 (I): C 175.099 175.099 176.209 -1.110 RESID 628 (I): CA 60.255 60.255 59.183 1.072 RESID 628 (I): CB 42.613 42.613 41.871 0.742 RESID 628 (I): H 8.650 8.650 8.896 -0.246 RESID 629 (T): N 108.406 108.406 113.018 -4.612 RESID 629 (T): HA 4.666 4.666 4.511 0.155 RESID 629 (T): C 173.079 173.079 174.295 -1.216 RESID 629 (T): CA 61.373 61.373 61.852 -0.479 RESID 629 (T): CB 68.776 68.776 69.639 -0.863 RESID 629 (T): H 9.359 9.359 8.629 0.730 RESID 630 (N): N 117.726 117.726 118.803 -1.077 RESID 630 (N): HA 4.820 4.820 4.927 -0.107 RESID 630 (N): C 172.152 172.152 173.912 -1.760 RESID 630 (N): CA 52.538 52.538 52.031 0.507 RESID 630 (N): CB 43.071 43.071 41.801 1.270 RESID 630 (N): H 7.404 7.404 7.823 -0.419 RESID 631 (V): N 118.213 118.213 120.125 -1.912 RESID 631 (V): HA 3.988 3.988 4.116 -0.128 RESID 631 (V): C 176.686 176.686 175.749 0.937 RESID 631 (V): CA 62.358 62.358 61.827 0.531 RESID 631 (V): CB 32.611 32.611 32.123 0.488 RESID 631 (V): H 8.137 8.137 8.272 -0.135 RESID 632 (L): N 132.179 132.179 129.409 2.770 RESID 632 (L): HA 4.209 4.209 4.187 0.022 RESID 632 (L): C 175.569 175.569 175.791 -0.222 RESID 632 (L): CA 55.215 55.215 54.675 0.540 RESID 632 (L): CB 41.473 41.473 41.002 0.471 RESID 632 (L): H 10.917 10.917 8.463 2.454 RESID 633 (Q): N 115.538 115.538 125.391 -9.853 RESID 633 (Q): HA 4.781 4.781 4.689 0.092 RESID 633 (Q): CA 52.392 52.392 52.496 -0.104 RESID 633 (Q): H 7.765 7.765 8.158 -0.393 N HA C CA CB H RESID 503 (G): 3.700 ----- 0.794 0.007 ----- 0.672 RESID 504 (T): -2.255 -0.107 0.967 0.669 2.499 1.091 RESID 505 (V): -3.864 -0.506 0.178 1.102 -0.456 0.557 RESID 506 (M): -4.539 0.208 0.524 -1.783 -1.293 -0.639 RESID 507 (D): 0.626 -0.180 1.066 0.695 -0.332 -0.168 RESID 508 (V): 2.625 -0.173 1.654 -0.141 -0.001 0.163 RESID 509 (L): 0.111 -0.502 0.013 -0.173 0.146 0.623 RESID 510 (K): -2.177 -0.439 -0.291 1.107 0.505 0.513 RESID 511 (G): -3.288 ----- -1.260 0.690 ----- -0.288 RESID 512 (D): 1.047 0.368 ----- 0.425 0.864 -0.219 RESID 513 (N): ----- -0.030 0.352 0.232 -0.615 ----- RESID 514 (R): -0.888 -0.129 -2.740 0.537 0.480 0.269 RESID 515 (F): -5.042 1.121 -1.456 -0.667 1.436 -1.210 RESID 516 (S): 0.460 -0.193 2.435 0.703 -0.937 -0.358 RESID 517 (M): 5.756 -0.366 0.325 2.051 -0.264 1.739 RESID 518 (L): 1.798 -0.129 -0.067 0.385 -0.291 1.042 RESID 519 (V): -0.533 -0.183 0.463 0.911 0.563 0.679 RESID 520 (A): 0.510 0.175 1.126 -0.049 -0.038 -0.088 RESID 521 (A): 1.746 0.104 -0.882 0.125 -0.380 0.921 RESID 522 (I): 1.256 -0.235 -0.403 0.718 0.859 0.490 RESID 523 (Q): 0.584 0.090 1.881 0.333 -0.610 -0.456 RESID 524 (S): 4.673 -0.187 0.368 2.009 -0.173 1.050 RESID 525 (A): -3.012 -0.011 -1.018 -0.495 0.214 0.373 RESID 526 (G): -1.436 ----- 1.908 1.435 ----- -0.363 RESID 527 (L): 0.312 -0.303 -1.749 0.971 4.107 0.312 RESID 528 (T): 2.252 -0.380 -0.686 0.218 0.263 -0.573 RESID 529 (E): -2.386 -0.122 1.132 -0.156 -0.010 -0.396 RESID 530 (T): 1.047 -0.259 -0.352 0.395 0.495 -0.253 RESID 531 (L): -1.046 0.164 -1.227 -0.064 0.595 -0.647 RESID 532 (N): 1.938 0.326 -0.172 -0.956 1.475 0.312 RESID 533 (R): -0.999 0.118 -0.417 -0.272 1.885 -0.102 RESID 534 (E): -2.664 -0.080 -0.084 1.196 -0.271 0.116 RESID 535 (G): 2.923 ----- -1.607 0.310 ----- -0.472 RESID 536 (V): -2.262 -0.325 -0.347 -1.304 0.348 -0.539 RESID 537 (Y): -4.958 -0.080 1.303 -0.080 -0.552 -0.242 RESID 538 (T): -1.935 -0.020 -0.037 0.131 1.296 -1.234 RESID 539 (V): -0.376 -0.268 -0.448 0.381 0.558 0.518 RESID 540 (F): 1.254 0.294 -1.769 0.946 -0.730 0.151 RESID 541 (A): -3.393 -0.071 ----- -0.157 4.277 0.472 RESID 542 (P): ----- -0.150 0.394 -1.111 -0.166 ----- RESID 543 (T): -3.657 -0.025 0.100 0.263 1.449 -0.921 RESID 544 (N): 1.039 0.130 0.714 -0.127 -1.141 0.068 RESID 545 (E): -0.774 ----- 0.459 0.893 0.760 0.035 RESID 546 (A): -1.070 -0.159 1.000 0.333 1.218 -0.029 RESID 547 (F): -1.539 -0.245 1.866 0.898 1.104 -0.105 RESID 548 (R): -1.994 -0.045 -2.174 0.014 -0.082 0.139 RESID 549 (A): -3.595 0.136 0.591 -1.253 0.338 -0.395 RESID 550 (L): -0.868 0.103 ----- 0.224 0.660 -0.115 RESID 551 (P): ----- 0.114 ----- -0.291 0.054 ----- RESID 552 (P): ----- -0.010 ----- 0.246 1.352 ----- RESID 553 (R): ----- ----- 0.780 0.097 -0.373 ----- RESID 554 (E): 1.100 0.213 -0.600 -0.622 0.648 -0.116 RESID 555 (R): 0.861 -0.254 -0.760 0.896 0.634 -0.418 RESID 556 (S): -3.217 -0.126 0.635 0.581 -0.111 0.444 RESID 557 (R): 1.154 0.010 -1.141 0.024 0.340 -0.135 RESID 558 (L): -3.927 0.013 -1.117 0.029 0.700 -0.285 RESID 559 (L): -2.098 -0.013 0.902 0.864 -0.201 -0.071 RESID 560 (G): -1.380 ----- -0.948 0.444 ----- 0.161 RESID 561 (D): 0.322 0.085 -0.704 -0.979 -1.010 -0.227 RESID 562 (A): -2.168 0.057 1.390 0.879 -0.037 -0.115 RESID 563 (K): -0.155 0.206 1.185 -0.284 -0.467 -0.608 RESID 564 (E): 2.546 0.154 0.275 -0.473 0.119 0.129 RESID 565 (L): 0.161 0.099 -0.293 -0.517 0.190 1.182 RESID 566 (A): -1.692 -0.016 -0.639 0.575 -0.096 -0.042 RESID 567 (N): -1.941 -0.148 -1.217 1.183 -0.063 -0.227 RESID 568 (I): -2.779 0.055 1.261 -0.594 -0.058 -0.281 RESID 569 (L): 3.193 -0.460 0.486 0.910 0.449 0.704 RESID 570 (K): -3.734 -0.156 -0.654 1.839 0.067 0.801 RESID 571 (Y): 1.248 0.213 -4.737 -0.349 0.455 -0.214 RESID 572 (H): -7.149 -0.389 -0.226 0.722 -2.361 -0.293 RESID 573 (I): -2.223 0.656 0.556 -1.117 1.602 0.182 RESID 574 (G): -2.069 ----- -0.127 0.308 ----- 0.892 RESID 575 (D): 1.702 0.084 -0.798 -0.213 -0.442 -0.009 RESID 576 (E): -3.908 -0.057 -0.197 -0.203 0.180 -0.839 RESID 577 (I): -5.749 -0.857 -0.951 1.152 0.622 -0.171 RESID 578 (L): 2.314 0.040 -1.897 0.212 1.804 -0.241 RESID 579 (V): -2.812 0.225 1.724 -0.453 0.636 -0.315 RESID 580 (S): 4.397 -0.329 1.309 1.761 -0.715 2.350 RESID 581 (G): 0.893 ----- 0.554 1.153 ----- -0.145 RESID 582 (G): -0.359 ----- -0.496 -0.376 ----- 0.412 RESID 583 (I): 0.201 -0.173 -1.615 0.020 0.196 0.046 RESID 584 (G): 4.310 ----- -0.851 -0.782 ----- -0.738 RESID 585 (A): 1.618 -0.366 2.203 2.249 -1.726 0.268 RESID 586 (L): -1.113 -0.522 0.593 1.514 -1.989 -0.183 RESID 587 (V): 3.167 -0.208 0.693 1.321 -0.443 0.134 RESID 588 (R): -2.936 0.599 -0.226 -0.405 0.529 0.117 RESID 589 (L): -0.518 -0.005 -0.550 -0.737 2.341 -0.337 RESID 590 (K): 1.904 -0.597 -1.852 1.249 -1.036 0.033 RESID 591 (S): 5.374 0.438 2.039 1.904 1.466 -0.931 RESID 592 (L): -1.216 0.184 0.967 -0.343 0.014 0.495 RESID 593 (Q): 2.539 ----- -1.139 -0.977 -2.343 -0.228 RESID 594 (G): 2.377 ----- 0.445 0.690 ----- -0.286 RESID 595 (D): -0.052 -0.127 2.912 1.928 -1.324 0.995 RESID 596 (K): 0.364 0.262 1.454 1.650 -0.775 0.503 RESID 597 (L): 0.413 -0.023 0.215 0.710 4.426 0.066 RESID 598 (E): -5.304 0.134 -0.550 -0.529 1.074 -1.225 RESID 599 (V): 3.714 -0.186 -1.500 0.021 0.284 0.841 RESID 600 (S): -0.992 -0.229 -0.144 0.330 1.177 -0.003 RESID 601 (L): -1.231 0.114 1.455 -0.293 -0.214 -0.713 RESID 602 (K): 1.444 -0.286 ----- 0.491 0.818 0.085 RESID 603 (N): ----- -0.071 -0.583 0.819 -0.899 ----- RESID 604 (N): -1.876 -0.146 0.156 0.360 0.025 0.295 RESID 605 (V): 0.827 0.242 1.180 -0.109 2.468 0.342 RESID 606 (V): 2.913 -0.306 -0.151 0.408 -1.458 1.002 RESID 607 (S): -3.805 0.303 -0.228 0.341 0.054 0.446 RESID 608 (V): -1.553 0.278 -1.062 -2.510 0.148 0.308 RESID 609 (N): 0.237 0.043 0.427 -0.559 -0.604 0.603 RESID 610 (K): -5.325 -0.308 0.267 0.024 -1.684 -0.232 RESID 611 (E): 4.767 0.161 ----- -0.790 ----- 1.090 RESID 612 (P): ----- 0.192 1.419 0.222 -0.267 ----- RESID 613 (V): 2.678 0.222 0.414 0.551 0.690 1.390 RESID 614 (A): 0.464 0.024 1.286 0.603 -0.353 -0.059 RESID 615 (E): -1.526 0.069 ----- -0.538 ----- -0.948 RESID 616 (P): ----- 0.517 0.227 -0.577 0.956 ----- RESID 617 (D): -3.505 -0.388 -0.363 -0.304 -2.669 1.252 RESID 618 (I): -0.022 -0.124 0.495 2.003 -1.978 0.994 RESID 619 (M): -1.469 0.219 -0.724 0.041 -0.305 -0.566 RESID 620 (A): -4.642 0.182 0.868 -0.731 0.513 0.132 RESID 621 (T): -4.176 -0.106 1.367 -0.518 -0.674 0.406 RESID 622 (N): 0.351 0.057 -0.988 -0.458 -1.974 -0.293 RESID 623 (G): -2.670 ----- -1.669 1.476 ----- -0.489 RESID 624 (V): 1.371 -0.088 -2.638 -0.522 -1.425 0.125 RESID 625 (V): 3.601 -0.018 -0.994 0.359 -0.313 0.499 RESID 626 (H): -1.142 0.446 0.502 -0.766 3.117 0.206 RESID 627 (V): -1.975 0.259 0.675 0.836 0.815 0.036 RESID 628 (I): 0.656 0.258 -1.110 1.072 0.742 -0.246 RESID 629 (T): -4.612 0.155 -1.216 -0.479 -0.863 0.730 RESID 630 (N): -1.077 -0.107 -1.760 0.507 1.270 -0.419 RESID 631 (V): -1.912 -0.128 0.937 0.531 0.488 -0.135 RESID 632 (L): 2.770 0.022 -0.222 0.540 0.471 2.454 RESID 633 (Q): -9.853 0.092 ----- -0.104 ----- -0.393 DATA CS_STAT_INFO N RMS: 2.800 ppm Count: 123 Average Difference: 0.559 +/- 2.755 ppm DATA CS_STAT_INFO HA RMS: 0.310 ppm Count: 136 Average Difference: 0.008 +/- 0.311 ppm DATA CS_STAT_INFO C RMS: 1.185 ppm Count: 123 Average Difference: 0.013 +/- 1.189 ppm DATA CS_STAT_INFO CA RMS: 0.859 ppm Count: 132 Average Difference: -0.244 +/- 0.826 ppm DATA CS_STAT_INFO CB RMS: 1.225 ppm Count: 118 Average Difference: -0.196 +/- 1.214 ppm DATA CS_STAT_INFO HN RMS: 0.642 ppm Count: 123 Average Difference: -0.101 +/- 0.637 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 502 (M): C 175.880 175.880 175.394 0.486 RESID 502 (M): CA 55.950 55.950 54.113 1.837 RESID 502 (M): CB 34.203 34.203 31.695 2.508 RESID 503 (G): N 111.090 111.090 110.636 0.454 RESID 503 (G): C 174.009 174.009 173.476 0.533 RESID 503 (G): CA 44.477 44.477 44.353 0.124 RESID 503 (G): H 8.375 8.375 8.302 0.073 RESID 504 (T): N 111.543 111.543 112.723 -1.180 RESID 504 (T): HA 4.437 4.437 4.494 -0.057 RESID 504 (T): C 176.361 176.361 176.764 -0.403 RESID 504 (T): CA 61.972 61.972 61.758 0.214 RESID 504 (T): CB 73.041 73.041 71.016 2.025 RESID 504 (T): H 9.227 9.227 8.163 1.064 RESID 505 (V): N 118.236 118.236 119.844 -1.608 RESID 505 (V): HA 3.253 3.253 3.624 -0.371 RESID 505 (V): C 177.287 177.287 178.040 -0.753 RESID 505 (V): CA 67.124 67.124 66.168 0.955 RESID 505 (V): CB 31.497 31.497 31.539 -0.042 RESID 505 (V): H 9.896 9.896 8.454 1.442 RESID 506 (M): N 114.146 114.146 116.841 -2.695 RESID 506 (M): HA 4.358 4.358 4.177 0.181 RESID 506 (M): C 178.126 178.126 178.250 -0.124 RESID 506 (M): CA 56.050 56.050 57.104 -1.054 RESID 506 (M): CB 30.608 30.608 31.040 -0.432 RESID 506 (M): H 6.970 6.970 8.143 -1.173 RESID 507 (D): N 120.413 120.413 118.568 1.845 RESID 507 (D): HA 4.253 4.253 4.410 -0.157 RESID 507 (D): C 179.824 179.824 177.590 2.234 RESID 507 (D): CA 58.147 58.147 57.112 1.034 RESID 507 (D): CB 40.478 40.478 40.868 -0.390 RESID 507 (D): H 7.433 7.433 7.816 -0.383 RESID 508 (V): N 121.366 121.366 118.094 3.272 RESID 508 (V): HA 3.565 3.565 3.943 -0.378 RESID 508 (V): C 179.112 179.112 178.256 0.856 RESID 508 (V): CA 66.149 66.149 65.266 0.883 RESID 508 (V): CB 31.570 31.570 32.243 -0.673 RESID 508 (V): H 8.157 8.157 7.305 0.852 RESID 509 (L): N 117.252 117.252 120.423 -3.171 RESID 509 (L): HA 4.022 4.022 4.420 -0.398 RESID 509 (L): C 179.092 179.092 178.899 0.193 RESID 509 (L): CA 57.344 57.344 57.891 -0.547 RESID 509 (L): CB 41.922 41.922 41.172 0.750 RESID 509 (L): H 7.859 7.859 8.206 -0.347 RESID 510 (K): N 114.815 114.815 116.219 -1.404 RESID 510 (K): HA 3.954 3.954 4.332 -0.378 RESID 510 (K): C 178.026 178.026 178.049 -0.023 RESID 510 (K): CA 59.144 59.144 57.868 1.276 RESID 510 (K): CB 32.697 32.697 32.774 -0.077 RESID 510 (K): H 8.376 8.376 7.753 0.623 RESID 511 (G): N 104.635 104.635 106.484 -1.849 RESID 511 (G): C 172.558 172.558 173.717 -1.159 RESID 511 (G): CA 45.505 45.505 44.848 0.657 RESID 511 (G): H 7.593 7.593 7.548 0.045 RESID 512 (D): N 120.111 120.111 118.763 1.348 RESID 512 (D): HA 4.995 4.995 4.714 0.281 RESID 512 (D): CA 52.583 52.583 52.499 0.084 RESID 512 (D): CB 43.957 43.957 43.188 0.770 RESID 512 (D): H 7.065 7.065 7.240 -0.175 RESID 513 (N): HA 4.448 4.448 4.593 -0.145 RESID 513 (N): C 176.736 176.736 176.170 0.566 RESID 513 (N): CA 55.892 55.892 55.398 0.494 RESID 513 (N): CB 38.085 38.085 38.708 -0.623 RESID 514 (R): N 118.917 118.917 119.411 -0.494 RESID 514 (R): HA 4.169 4.169 4.345 -0.176 RESID 514 (R): C 176.145 176.145 178.236 -2.091 RESID 514 (R): CA 58.062 58.062 57.093 0.969 RESID 514 (R): CB 30.666 30.666 29.929 0.737 RESID 514 (R): H 8.581 8.581 8.283 0.298 RESID 515 (F): N 113.226 113.226 119.789 -6.563 RESID 515 (F): HA 5.779 5.779 4.543 1.236 RESID 515 (F): C 176.587 176.587 177.812 -1.225 RESID 515 (F): CA 56.064 56.064 57.819 -1.755 RESID 515 (F): CB 38.571 38.571 37.586 0.985 RESID 515 (F): H 7.600 7.600 8.897 -1.297 RESID 516 (S): N 116.620 116.620 115.229 1.391 RESID 516 (S): HA 4.049 4.049 4.166 -0.117 RESID 516 (S): C 178.564 178.564 176.249 2.315 RESID 516 (S): CA 62.683 62.683 61.567 1.116 RESID 516 (S): CB 62.150 62.150 62.740 -0.591 RESID 516 (S): H 7.532 7.532 7.931 -0.399 RESID 517 (M): N 124.356 124.356 121.981 2.375 RESID 517 (M): HA 3.991 3.991 4.290 -0.299 RESID 517 (M): C 178.066 178.066 177.608 0.458 RESID 517 (M): CA 59.462 59.462 58.060 1.402 RESID 517 (M): CB 31.596 31.596 32.707 -1.111 RESID 517 (M): H 9.291 9.291 7.527 1.764 RESID 518 (L): N 123.835 123.835 121.435 2.400 RESID 518 (L): HA 3.921 3.921 3.978 -0.057 RESID 518 (L): C 178.217 178.217 178.384 -0.167 RESID 518 (L): CA 58.140 58.140 57.995 0.145 RESID 518 (L): CB 41.332 41.332 41.494 -0.162 RESID 518 (L): H 8.615 8.615 7.482 1.133 RESID 519 (V): N 118.876 118.876 119.137 -0.261 RESID 519 (V): HA 3.305 3.305 3.607 -0.302 RESID 519 (V): C 178.174 178.174 177.936 0.238 RESID 519 (V): CA 67.850 67.850 67.120 0.730 RESID 519 (V): CB 31.701 31.701 31.005 0.696 RESID 519 (V): H 9.059 9.059 8.459 0.600 RESID 520 (A): N 122.184 122.184 121.381 0.803 RESID 520 (A): HA 4.156 4.156 4.087 0.069 RESID 520 (A): C 180.310 180.310 179.101 1.209 RESID 520 (A): CA 55.066 55.066 54.933 0.133 RESID 520 (A): CB 17.806 17.806 17.839 -0.033 RESID 520 (A): H 7.482 7.482 7.295 0.187 RESID 521 (A): N 123.379 123.379 122.369 1.010 RESID 521 (A): HA 4.102 4.102 4.021 0.081 RESID 521 (A): C 178.705 178.705 179.614 -0.909 RESID 521 (A): CA 54.908 54.908 54.975 -0.067 RESID 521 (A): CB 17.871 17.871 18.290 -0.419 RESID 521 (A): H 8.286 8.286 7.542 0.744 RESID 522 (I): N 120.263 120.263 119.064 1.199 RESID 522 (I): HA 3.304 3.304 3.576 -0.272 RESID 522 (I): C 178.025 178.025 177.858 0.167 RESID 522 (I): CA 65.979 65.979 65.262 0.717 RESID 522 (I): CB 38.367 38.367 37.446 0.922 RESID 522 (I): H 8.900 8.900 8.600 0.300 RESID 523 (Q): N 118.959 118.959 120.833 -1.874 RESID 523 (Q): HA 4.188 4.188 4.125 0.063 RESID 523 (Q): C 180.253 180.253 179.337 0.916 RESID 523 (Q): CA 58.593 58.593 58.940 -0.347 RESID 523 (Q): CB 27.632 27.632 28.328 -0.695 RESID 523 (Q): H 7.898 7.898 8.230 -0.332 RESID 524 (S): N 118.150 118.150 116.988 1.162 RESID 524 (S): HA 4.188 4.188 4.203 -0.015 RESID 524 (S): C 175.635 175.635 176.107 -0.472 RESID 524 (S): CA 61.732 61.732 61.074 0.658 RESID 524 (S): CB 63.140 63.140 63.064 0.076 RESID 524 (S): H 8.405 8.405 8.042 0.363 RESID 525 (A): N 119.360 119.360 120.999 -1.639 RESID 525 (A): HA 4.368 4.368 4.350 0.018 RESID 525 (A): C 176.960 176.960 177.427 -0.467 RESID 525 (A): CA 52.156 52.156 51.902 0.254 RESID 525 (A): CB 19.947 19.947 19.099 0.848 RESID 525 (A): H 8.277 8.277 7.701 0.576 RESID 526 (G): N 105.968 105.968 106.419 -0.451 RESID 526 (G): C 176.602 176.602 175.310 1.292 RESID 526 (G): CA 46.475 46.475 45.584 0.891 RESID 526 (G): H 7.789 7.789 7.539 0.250 RESID 527 (L): N 118.466 118.466 117.632 0.834 RESID 527 (L): HA 4.453 4.453 4.616 -0.163 RESID 527 (L): C 175.805 175.805 177.953 -2.148 RESID 527 (L): CA 54.816 54.816 53.797 1.019 RESID 527 (L): CB 45.181 45.181 41.764 3.417 RESID 527 (L): H 8.088 8.088 8.100 -0.012 RESID 528 (T): N 118.037 118.037 115.927 2.110 RESID 528 (T): HA 3.539 3.539 3.908 -0.369 RESID 528 (T): C 175.526 175.526 175.665 -0.139 RESID 528 (T): CA 66.828 66.828 67.065 -0.237 RESID 528 (T): CB 68.754 68.754 68.323 0.431 RESID 528 (T): H 7.593 7.593 8.295 -0.702 RESID 529 (E): N 117.711 117.711 119.398 -1.687 RESID 529 (E): HA 3.972 3.972 4.106 -0.134 RESID 529 (E): C 179.395 179.395 178.230 1.165 RESID 529 (E): CA 59.788 59.788 58.658 1.129 RESID 529 (E): CB 28.458 28.458 28.517 -0.059 RESID 529 (E): H 8.304 8.304 8.633 -0.329 RESID 530 (T): N 116.155 116.155 116.851 -0.696 RESID 530 (T): HA 3.756 3.756 4.029 -0.273 RESID 530 (T): C 175.838 175.838 175.825 0.013 RESID 530 (T): CA 67.156 67.156 66.659 0.497 RESID 530 (T): CB 69.159 69.159 68.598 0.561 RESID 530 (T): H 7.692 7.692 7.613 0.079 RESID 531 (L): N 116.655 116.655 118.585 -1.930 RESID 531 (L): HA 3.921 3.921 4.000 -0.079 RESID 531 (L): C 176.177 176.177 177.704 -1.527 RESID 531 (L): CA 55.553 55.553 55.831 -0.278 RESID 531 (L): CB 41.533 41.533 39.954 1.579 RESID 531 (L): H 7.103 7.103 7.472 -0.369 RESID 532 (N): N 118.711 118.711 118.266 0.445 RESID 532 (N): HA 4.976 4.976 4.536 0.440 RESID 532 (N): C 174.819 174.819 175.868 -1.049 RESID 532 (N): CA 52.121 52.121 54.410 -2.289 RESID 532 (N): CB 40.989 40.989 39.233 1.756 RESID 532 (N): H 7.735 7.735 7.325 0.410 RESID 533 (R): N 119.777 119.777 120.554 -0.777 RESID 533 (R): HA 4.529 4.529 4.293 0.236 RESID 533 (R): C 175.340 175.340 176.127 -0.787 RESID 533 (R): CA 55.624 55.624 54.954 0.670 RESID 533 (R): CB 32.805 32.805 29.595 3.210 RESID 533 (R): H 7.287 7.287 7.731 -0.444 RESID 534 (E): N 120.198 120.198 123.857 -3.659 RESID 534 (E): HA 4.235 4.235 4.252 -0.017 RESID 534 (E): C 176.305 176.305 175.677 0.628 RESID 534 (E): CA 57.738 57.738 56.605 1.133 RESID 534 (E): CB 29.694 29.694 28.481 1.213 RESID 534 (E): H 8.517 8.517 8.726 -0.209 RESID 535 (G): N 111.018 111.018 110.654 0.364 RESID 535 (G): C 170.570 170.570 172.480 -1.910 RESID 535 (G): CA 44.825 44.825 44.633 0.192 RESID 535 (G): H 7.955 7.955 8.044 -0.089 RESID 536 (V): N 114.867 114.867 116.761 -1.894 RESID 536 (V): HA 4.128 4.128 4.878 -0.750 RESID 536 (V): C 173.020 173.020 174.376 -1.356 RESID 536 (V): CA 59.407 59.407 59.680 -0.273 RESID 536 (V): CB 33.682 33.682 32.148 1.534 RESID 536 (V): H 7.198 7.198 7.893 -0.695 RESID 537 (Y): N 117.363 117.363 123.535 -6.172 RESID 537 (Y): HA 5.199 5.199 4.947 0.252 RESID 537 (Y): C 176.278 176.278 174.977 1.301 RESID 537 (Y): CA 56.770 56.770 56.798 -0.028 RESID 537 (Y): CB 42.544 42.544 42.678 -0.134 RESID 537 (Y): H 7.507 7.507 7.910 -0.403 RESID 538 (T): N 117.120 117.120 120.284 -3.164 RESID 538 (T): HA 4.781 4.781 4.629 0.152 RESID 538 (T): C 173.406 173.406 173.616 -0.210 RESID 538 (T): CA 62.197 62.197 62.325 -0.128 RESID 538 (T): CB 70.922 70.922 69.050 1.872 RESID 538 (T): H 7.906 7.906 8.504 -0.598 RESID 539 (V): N 126.768 126.768 127.601 -0.833 RESID 539 (V): HA 4.603 4.603 4.658 -0.055 RESID 539 (V): C 174.038 174.038 174.234 -0.196 RESID 539 (V): CA 61.168 61.168 61.219 -0.052 RESID 539 (V): CB 33.995 33.995 32.386 1.609 RESID 539 (V): H 9.154 9.154 8.940 0.214 RESID 540 (F): N 128.517 128.517 127.355 1.162 RESID 540 (F): HA 5.331 5.331 5.112 0.219 RESID 540 (F): C 173.429 173.429 175.044 -1.615 RESID 540 (F): CA 57.682 57.682 56.405 1.277 RESID 540 (F): CB 38.449 38.449 39.796 -1.347 RESID 540 (F): H 9.087 9.087 9.136 -0.049 RESID 541 (A): N 125.981 125.981 129.500 -3.519 RESID 541 (A): HA 4.583 4.583 4.764 -0.181 RESID 541 (A): CA 48.996 48.996 49.173 -0.178 RESID 541 (A): CB 23.007 23.007 19.088 3.918 RESID 541 (A): H 8.666 8.666 8.447 0.219 RESID 542 (P): HA 5.017 5.017 5.422 -0.405 RESID 542 (P): C 177.809 177.809 177.485 0.324 RESID 542 (P): CA 61.079 61.079 62.148 -1.069 RESID 542 (P): CB 31.835 31.835 32.125 -0.290 RESID 543 (T): N 112.053 112.053 115.140 -3.087 RESID 543 (T): HA 4.464 4.464 4.511 -0.047 RESID 543 (T): C 176.413 176.413 176.227 0.186 RESID 543 (T): CA 60.762 60.762 60.476 0.286 RESID 543 (T): CB 71.542 71.542 70.352 1.190 RESID 543 (T): H 7.731 7.731 8.496 -0.765 RESID 544 (N): N 119.183 119.183 117.853 1.330 RESID 544 (N): HA 4.700 4.700 4.720 -0.020 RESID 544 (N): C 178.324 178.324 177.155 1.169 RESID 544 (N): CA 56.306 56.306 56.321 -0.015 RESID 544 (N): CB 37.206 37.206 37.918 -0.712 RESID 544 (N): H 8.883 8.883 8.897 -0.014 RESID 545 (E): N 118.549 118.549 120.082 -1.533 RESID 545 (E): C 178.200 178.200 177.896 0.304 RESID 545 (E): CA 59.936 59.936 59.273 0.664 RESID 545 (E): CB 29.347 29.347 28.592 0.755 RESID 545 (E): H 8.283 8.283 8.813 -0.530 RESID 546 (A): N 122.120 122.120 122.124 -0.004 RESID 546 (A): HA 4.044 4.044 4.120 -0.076 RESID 546 (A): C 180.432 180.432 179.830 0.602 RESID 546 (A): CA 55.069 55.069 54.548 0.521 RESID 546 (A): CB 19.593 19.593 18.325 1.268 RESID 546 (A): H 7.485 7.485 7.472 0.013 RESID 547 (F): N 115.213 115.213 116.827 -1.614 RESID 547 (F): HA 4.046 4.046 4.328 -0.282 RESID 547 (F): C 179.098 179.098 176.818 2.280 RESID 547 (F): CA 62.105 62.105 61.193 0.912 RESID 547 (F): CB 39.759 39.759 38.604 1.155 RESID 547 (F): H 7.363 7.363 7.459 -0.096 RESID 548 (R): N 118.451 118.451 119.273 -0.822 RESID 548 (R): HA 3.989 3.989 4.144 -0.155 RESID 548 (R): C 176.382 176.382 176.559 -0.177 RESID 548 (R): CA 58.915 58.915 57.898 1.017 RESID 548 (R): CB 30.150 30.150 30.720 -0.570 RESID 548 (R): H 8.266 8.266 7.762 0.504 RESID 549 (A): N 118.978 118.978 119.709 -0.731 RESID 549 (A): HA 4.279 4.279 4.393 -0.114 RESID 549 (A): C 178.745 178.745 177.707 1.038 RESID 549 (A): CA 52.652 52.652 51.857 0.795 RESID 549 (A): CB 18.947 18.947 19.342 -0.395 RESID 549 (A): H 7.416 7.416 7.444 -0.028 RESID 550 (L): N 119.842 119.842 121.875 -2.033 RESID 550 (L): HA 4.531 4.531 4.364 0.167 RESID 550 (L): CA 53.313 53.313 53.049 0.264 RESID 550 (L): CB 42.418 42.418 41.691 0.727 RESID 550 (L): H 7.138 7.138 7.280 -0.142 RESID 551 (P): HA 4.789 4.789 4.699 0.090 RESID 551 (P): CA 61.784 61.784 61.938 -0.154 RESID 551 (P): CB 31.342 31.342 31.073 0.269 RESID 552 (P): HA 4.115 4.115 4.083 0.032 RESID 552 (P): CA 66.346 66.346 66.326 0.020 RESID 552 (P): CB 33.383 33.383 31.744 1.639 RESID 553 (R): C 179.024 179.024 178.546 0.478 RESID 553 (R): CA 59.454 59.454 59.202 0.252 RESID 553 (R): CB 29.694 29.694 29.354 0.340 RESID 554 (E): N 119.712 119.712 120.102 -0.390 RESID 554 (E): HA 4.366 4.366 4.190 0.176 RESID 554 (E): C 178.437 178.437 178.899 -0.462 RESID 554 (E): CA 58.362 58.362 58.896 -0.534 RESID 554 (E): CB 29.727 29.727 29.209 0.517 RESID 554 (E): H 7.526 7.526 7.728 -0.202 RESID 555 (R): N 120.112 120.112 119.086 1.026 RESID 555 (R): HA 3.845 3.845 4.198 -0.353 RESID 555 (R): C 177.902 177.902 179.028 -1.126 RESID 555 (R): CA 60.362 60.362 59.144 1.218 RESID 555 (R): CB 30.295 30.295 29.794 0.501 RESID 555 (R): H 8.452 8.452 8.717 -0.266 RESID 556 (S): N 111.829 111.829 115.530 -3.701 RESID 556 (S): HA 4.138 4.138 4.323 -0.185 RESID 556 (S): C 177.151 177.151 175.992 1.159 RESID 556 (S): CA 61.661 61.661 60.668 0.993 RESID 556 (S): CB 62.874 62.874 62.912 -0.038 RESID 556 (S): H 8.200 8.200 8.149 0.051 RESID 557 (R): N 122.459 122.459 120.943 1.516 RESID 557 (R): HA 4.068 4.068 4.204 -0.136 RESID 557 (R): C 178.190 178.190 178.757 -0.567 RESID 557 (R): CA 59.121 59.121 59.127 -0.006 RESID 557 (R): CB 30.508 30.508 30.345 0.163 RESID 557 (R): H 7.589 7.589 7.434 0.155 RESID 558 (L): N 117.826 117.826 121.265 -3.439 RESID 558 (L): HA 4.109 4.109 4.185 -0.076 RESID 558 (L): C 177.217 177.217 177.331 -0.114 RESID 558 (L): CA 57.778 57.778 57.791 -0.013 RESID 558 (L): CB 42.428 42.428 42.328 0.100 RESID 558 (L): H 8.034 8.034 8.316 -0.282 RESID 559 (L): N 112.187 112.187 116.602 -4.415 RESID 559 (L): HA 4.211 4.211 4.408 -0.197 RESID 559 (L): C 179.037 179.037 177.381 1.656 RESID 559 (L): CA 56.250 56.250 54.863 1.387 RESID 559 (L): CB 41.186 41.186 41.695 -0.509 RESID 559 (L): H 7.844 7.844 7.606 0.238 RESID 560 (G): N 104.550 104.550 107.815 -3.265 RESID 560 (G): C 173.292 173.292 173.645 -0.353 RESID 560 (G): CA 45.525 45.525 45.298 0.227 RESID 560 (G): H 7.565 7.565 7.700 -0.135 RESID 561 (D): N 120.720 120.720 122.875 -2.155 RESID 561 (D): HA 4.896 4.896 4.746 0.150 RESID 561 (D): C 174.791 174.791 176.254 -1.463 RESID 561 (D): CA 52.557 52.557 53.642 -1.085 RESID 561 (D): CB 42.146 42.146 42.301 -0.155 RESID 561 (D): H 7.255 7.255 8.420 -1.165 RESID 562 (A): N 126.814 126.814 130.139 -3.325 RESID 562 (A): HA 4.041 4.041 4.030 0.011 RESID 562 (A): C 180.100 180.100 178.679 1.421 RESID 562 (A): CA 55.682 55.682 54.708 0.974 RESID 562 (A): CB 18.903 18.903 18.899 0.004 RESID 562 (A): H 8.674 8.674 8.883 -0.209 RESID 563 (K): N 118.169 118.169 119.163 -0.994 RESID 563 (K): HA 4.157 4.157 4.080 0.077 RESID 563 (K): C 179.513 179.513 178.419 1.094 RESID 563 (K): CA 59.404 59.404 59.174 0.230 RESID 563 (K): CB 31.966 31.966 32.759 -0.793 RESID 563 (K): H 8.143 8.143 8.425 -0.282 RESID 564 (E): N 121.540 121.540 120.481 1.059 RESID 564 (E): HA 4.265 4.265 4.082 0.183 RESID 564 (E): C 179.400 179.400 178.933 0.467 RESID 564 (E): CA 58.381 58.381 59.012 -0.631 RESID 564 (E): CB 29.262 29.262 29.614 -0.352 RESID 564 (E): H 7.812 7.812 8.626 -0.814 RESID 565 (L): N 120.816 120.816 121.240 -0.424 RESID 565 (L): HA 4.114 4.114 3.990 0.124 RESID 565 (L): C 178.632 178.632 178.642 -0.010 RESID 565 (L): CA 58.006 58.006 58.316 -0.310 RESID 565 (L): CB 41.401 41.401 41.908 -0.507 RESID 565 (L): H 8.757 8.757 8.473 0.284 RESID 566 (A): N 118.909 118.909 119.605 -0.696 RESID 566 (A): HA 3.916 3.916 3.974 -0.058 RESID 566 (A): C 178.874 178.874 179.870 -0.996 RESID 566 (A): CA 55.967 55.967 54.925 1.042 RESID 566 (A): CB 18.119 18.119 17.960 0.159 RESID 566 (A): H 8.058 8.058 7.779 0.279 RESID 567 (N): N 115.314 115.314 118.087 -2.773 RESID 567 (N): HA 4.442 4.442 4.597 -0.155 RESID 567 (N): C 176.598 176.598 178.134 -1.536 RESID 567 (N): CA 57.146 57.146 56.127 1.019 RESID 567 (N): CB 39.032 39.032 38.907 0.126 RESID 567 (N): H 7.478 7.478 7.897 -0.419 RESID 568 (I): N 117.111 117.111 120.820 -3.709 RESID 568 (I): HA 3.996 3.996 3.921 0.075 RESID 568 (I): C 179.707 179.707 178.101 1.606 RESID 568 (I): CA 63.604 63.604 63.406 0.198 RESID 568 (I): CB 37.428 37.428 37.044 0.384 RESID 568 (I): H 8.027 8.027 8.600 -0.573 RESID 569 (L): N 121.388 121.388 119.844 1.544 RESID 569 (L): HA 4.100 4.100 4.273 -0.173 RESID 569 (L): C 179.729 179.729 179.581 0.148 RESID 569 (L): CA 58.592 58.592 57.494 1.098 RESID 569 (L): CB 41.914 41.914 41.059 0.855 RESID 569 (L): H 8.985 8.985 8.403 0.582 RESID 570 (K): N 116.226 116.226 119.179 -2.953 RESID 570 (K): HA 3.938 3.938 4.117 -0.179 RESID 570 (K): C 177.620 177.620 178.363 -0.743 RESID 570 (K): CA 60.800 60.800 58.813 1.987 RESID 570 (K): CB 32.441 32.441 32.260 0.181 RESID 570 (K): H 8.525 8.525 7.652 0.873 RESID 571 (Y): N 120.076 120.076 117.738 2.338 RESID 571 (Y): HA 4.624 4.624 4.389 0.235 RESID 571 (Y): C 171.915 171.915 175.533 -3.618 RESID 571 (Y): CA 58.886 58.886 58.320 0.566 RESID 571 (Y): CB 38.763 38.763 38.550 0.213 RESID 571 (Y): H 7.624 7.624 7.971 -0.347 RESID 572 (H): N 108.895 108.895 115.459 -6.564 RESID 572 (H): HA 4.191 4.191 4.608 -0.417 RESID 572 (H): C 173.852 173.852 174.458 -0.606 RESID 572 (H): CA 58.870 58.870 57.677 1.193 RESID 572 (H): CB 28.158 28.158 31.202 -3.044 RESID 572 (H): H 7.532 7.532 7.706 -0.174 RESID 573 (I): N 117.580 117.580 119.650 -2.070 RESID 573 (I): HA 5.209 5.209 4.774 0.435 RESID 573 (I): C 175.691 175.691 174.865 0.826 RESID 573 (I): CA 59.627 59.627 60.270 -0.643 RESID 573 (I): CB 40.690 40.690 39.825 0.865 RESID 573 (I): H 7.310 7.310 7.390 -0.080 RESID 574 (G): N 111.704 111.704 112.856 -1.152 RESID 574 (G): C 173.963 173.963 174.962 -0.999 RESID 574 (G): CA 43.935 43.935 43.619 0.316 RESID 574 (G): H 10.187 10.187 9.092 1.095 RESID 575 (D): N 120.565 120.565 117.627 2.938 RESID 575 (D): HA 4.768 4.768 4.652 0.116 RESID 575 (D): C 174.774 174.774 175.560 -0.786 RESID 575 (D): CA 53.727 53.727 54.724 -0.997 RESID 575 (D): CB 40.836 40.836 41.615 -0.779 RESID 575 (D): H 8.356 8.356 8.377 -0.021 RESID 576 (E): N 114.303 114.303 117.973 -3.670 RESID 576 (E): HA 4.471 4.471 4.578 -0.107 RESID 576 (E): C 175.374 175.374 175.111 0.263 RESID 576 (E): CA 54.487 54.487 53.934 0.553 RESID 576 (E): CB 33.319 33.319 33.361 -0.042 RESID 576 (E): H 7.271 7.271 8.104 -0.833 RESID 577 (I): N 120.967 120.967 121.538 -0.571 RESID 577 (I): HA 3.577 3.577 4.346 -0.769 RESID 577 (I): C 174.824 174.824 175.030 -0.206 RESID 577 (I): CA 62.328 62.328 60.510 1.819 RESID 577 (I): CB 38.410 38.410 38.566 -0.156 RESID 577 (I): H 8.498 8.498 8.504 -0.006 RESID 578 (L): N 132.772 132.772 131.030 1.742 RESID 578 (L): HA 4.772 4.772 4.807 -0.035 RESID 578 (L): C 174.159 174.159 175.042 -0.883 RESID 578 (L): CA 53.897 53.897 53.443 0.454 RESID 578 (L): CB 44.049 44.049 42.754 1.295 RESID 578 (L): H 7.992 7.992 8.658 -0.666 RESID 579 (V): N 118.382 118.382 120.079 -1.697 RESID 579 (V): HA 4.771 4.771 4.773 -0.002 RESID 579 (V): C 178.418 178.418 176.605 1.813 RESID 579 (V): CA 59.503 59.503 59.645 -0.142 RESID 579 (V): CB 33.434 33.434 34.786 -1.353 RESID 579 (V): H 7.954 7.954 8.232 -0.278 RESID 580 (S): N 121.875 121.875 117.843 4.032 RESID 580 (S): HA 3.838 3.838 4.263 -0.425 RESID 580 (S): C 177.145 177.145 176.350 0.795 RESID 580 (S): CA 62.909 62.909 61.841 1.068 RESID 580 (S): CB 62.215 62.215 63.015 -0.800 RESID 580 (S): H 11.083 11.083 9.437 1.646 RESID 581 (G): N 107.458 107.458 108.180 -0.722 RESID 581 (G): C 174.750 174.750 174.215 0.535 RESID 581 (G): CA 45.939 45.939 45.110 0.829 RESID 581 (G): H 8.277 8.277 8.433 -0.156 RESID 582 (G): N 107.852 107.852 108.905 -1.053 RESID 582 (G): C 174.378 174.378 173.567 0.811 RESID 582 (G): CA 44.526 44.526 45.104 -0.578 RESID 582 (G): H 8.246 8.246 7.665 0.581 RESID 583 (I): N 120.968 120.968 121.800 -0.832 RESID 583 (I): HA 3.817 3.817 4.395 -0.578 RESID 583 (I): C 175.640 175.640 175.248 0.392 RESID 583 (I): CA 62.947 62.947 60.427 2.520 RESID 583 (I): CB 39.088 39.088 37.630 1.458 RESID 583 (I): H 7.306 7.306 7.436 -0.130 RESID 584 (G): N 112.093 112.093 112.700 -0.607 RESID 584 (G): C 173.086 173.086 173.910 -0.824 RESID 584 (G): CA 45.544 45.544 45.682 -0.138 RESID 584 (G): H 7.947 7.947 8.818 -0.871 RESID 585 (A): N 125.044 125.044 120.380 4.664 RESID 585 (A): HA 4.314 4.314 4.491 -0.177 RESID 585 (A): C 177.355 177.355 175.209 2.146 RESID 585 (A): CA 54.149 54.149 51.775 2.374 RESID 585 (A): CB 19.671 19.671 19.892 -0.221 RESID 585 (A): H 8.295 8.295 7.811 0.484 RESID 586 (L): N 118.525 118.525 120.173 -1.648 RESID 586 (L): HA 4.713 4.713 4.971 -0.258 RESID 586 (L): C 175.568 175.568 175.049 0.519 RESID 586 (L): CA 56.164 56.164 54.456 1.708 RESID 586 (L): CB 43.695 43.695 45.907 -2.212 RESID 586 (L): H 7.804 7.804 7.928 -0.124 RESID 587 (V): N 128.017 128.017 127.107 0.910 RESID 587 (V): HA 4.303 4.303 4.375 -0.072 RESID 587 (V): C 174.137 174.137 174.361 -0.224 RESID 587 (V): CA 61.394 61.394 61.181 0.214 RESID 587 (V): CB 35.715 35.715 34.419 1.296 RESID 587 (V): H 9.514 9.514 9.155 0.359 RESID 588 (R): N 125.361 125.361 127.265 -1.904 RESID 588 (R): HA 5.264 5.264 4.619 0.645 RESID 588 (R): C 174.993 174.993 175.098 -0.105 RESID 588 (R): CA 54.767 54.767 55.683 -0.916 RESID 588 (R): CB 30.134 30.134 30.295 -0.161 RESID 588 (R): H 8.616 8.616 8.622 -0.006 RESID 589 (L): N 128.011 128.011 127.916 0.095 RESID 589 (L): HA 4.568 4.568 4.669 -0.101 RESID 589 (L): C 174.937 174.937 175.654 -0.717 RESID 589 (L): CA 53.169 53.169 52.665 0.504 RESID 589 (L): CB 46.013 46.013 44.176 1.837 RESID 589 (L): H 8.814 8.814 9.062 -0.248 RESID 590 (K): N 129.467 129.467 126.532 2.935 RESID 590 (K): HA 4.028 4.028 4.503 -0.475 RESID 590 (K): C 174.523 174.523 176.755 -2.232 RESID 590 (K): CA 58.450 58.450 56.520 1.930 RESID 590 (K): CB 32.398 32.398 33.023 -0.625 RESID 590 (K): H 9.414 9.414 8.565 0.849 RESID 591 (S): N 121.877 121.877 116.483 5.394 RESID 591 (S): HA 5.622 5.622 5.284 0.338 RESID 591 (S): C 178.072 178.072 176.104 1.968 RESID 591 (S): CA 58.281 58.281 56.303 1.978 RESID 591 (S): CB 67.446 67.446 66.229 1.217 RESID 591 (S): H 7.965 7.965 8.756 -0.791 RESID 592 (L): N 121.378 121.378 122.529 -1.151 RESID 592 (L): HA 4.303 4.303 4.198 0.105 RESID 592 (L): C 178.509 178.509 178.476 0.033 RESID 592 (L): CA 57.264 57.264 57.503 -0.239 RESID 592 (L): CB 41.391 41.391 40.723 0.668 RESID 592 (L): H 9.327 9.327 8.983 0.344 RESID 593 (Q): N 119.354 119.354 117.878 1.476 RESID 593 (Q): C 176.197 176.197 177.161 -0.964 RESID 593 (Q): CA 56.498 56.498 57.321 -0.823 RESID 593 (Q): CB 27.279 27.279 29.797 -2.518 RESID 593 (Q): H 7.526 7.526 8.202 -0.676 RESID 594 (G): N 109.497 109.497 106.421 3.076 RESID 594 (G): C 174.379 174.379 174.216 0.163 RESID 594 (G): CA 45.468 45.468 44.809 0.659 RESID 594 (G): H 7.632 7.632 8.128 -0.496 RESID 595 (D): N 121.403 121.403 121.132 0.271 RESID 595 (D): HA 4.900 4.900 4.821 0.079 RESID 595 (D): C 177.399 177.399 175.224 2.175 RESID 595 (D): CA 54.569 54.569 52.934 1.635 RESID 595 (D): CB 41.291 41.291 42.162 -0.871 RESID 595 (D): H 8.835 8.835 7.890 0.945 RESID 596 (K): N 119.362 119.362 119.614 -0.252 RESID 596 (K): HA 5.044 5.044 4.504 0.540 RESID 596 (K): C 176.620 176.620 175.154 1.466 RESID 596 (K): CA 56.128 56.128 54.893 1.235 RESID 596 (K): CB 33.880 33.880 34.001 -0.121 RESID 596 (K): H 9.018 9.018 8.467 0.551 RESID 597 (L): N 125.543 125.543 125.482 0.061 RESID 597 (L): HA 4.354 4.354 4.508 -0.154 RESID 597 (L): C 176.218 176.218 175.525 0.693 RESID 597 (L): CA 53.937 53.937 53.887 0.050 RESID 597 (L): CB 45.114 45.114 42.541 2.573 RESID 597 (L): H 9.304 9.304 9.170 0.134 RESID 598 (E): N 121.122 121.122 126.020 -4.898 RESID 598 (E): HA 4.638 4.638 4.536 0.102 RESID 598 (E): C 175.099 175.099 175.743 -0.644 RESID 598 (E): CA 55.729 55.729 55.832 -0.103 RESID 598 (E): CB 30.554 30.554 29.521 1.032 RESID 598 (E): H 8.314 8.314 9.411 -1.097 RESID 599 (V): N 130.705 130.705 127.623 3.082 RESID 599 (V): HA 5.043 5.043 4.718 0.325 RESID 599 (V): C 173.758 173.758 175.400 -1.642 RESID 599 (V): CA 61.106 61.106 61.794 -0.688 RESID 599 (V): CB 32.772 32.772 31.202 1.570 RESID 599 (V): H 9.330 9.330 8.546 0.784 RESID 600 (S): N 119.932 119.932 122.918 -2.986 RESID 600 (S): HA 4.942 4.942 5.240 -0.298 RESID 600 (S): C 171.934 171.934 172.385 -0.451 RESID 600 (S): CA 56.624 56.624 56.257 0.367 RESID 600 (S): CB 67.420 67.420 67.086 0.334 RESID 600 (S): H 9.016 9.016 9.275 -0.259 RESID 601 (L): N 122.984 122.984 123.345 -0.361 RESID 601 (L): HA 5.047 5.047 4.973 0.074 RESID 601 (L): C 175.753 175.753 174.586 1.167 RESID 601 (L): CA 54.293 54.293 54.435 -0.142 RESID 601 (L): CB 45.099 45.099 44.807 0.292 RESID 601 (L): H 7.919 7.919 8.557 -0.638 RESID 602 (K): N 126.471 126.471 126.132 0.339 RESID 602 (K): HA 4.455 4.455 4.679 -0.224 RESID 602 (K): CA 55.698 55.698 55.566 0.132 RESID 602 (K): CB 35.012 35.012 34.527 0.485 RESID 602 (K): H 8.335 8.335 9.004 -0.669 RESID 603 (N): HA 4.293 4.293 4.388 -0.095 RESID 603 (N): C 174.155 174.155 174.269 -0.114 RESID 603 (N): CA 54.747 54.747 54.092 0.655 RESID 603 (N): CB 37.176 37.176 36.952 0.224 RESID 604 (N): N 108.810 108.810 109.069 -0.259 RESID 604 (N): HA 4.167 4.167 4.250 -0.083 RESID 604 (N): C 173.758 173.758 173.728 0.030 RESID 604 (N): CA 55.175 55.175 54.947 0.228 RESID 604 (N): CB 38.207 38.207 38.237 -0.030 RESID 604 (N): H 8.680 8.680 8.284 0.396 RESID 605 (V): N 121.572 121.572 120.362 1.210 RESID 605 (V): HA 4.288 4.288 4.271 0.017 RESID 605 (V): C 176.336 176.336 174.937 1.399 RESID 605 (V): CA 62.139 62.139 61.606 0.533 RESID 605 (V): CB 34.436 34.436 33.339 1.097 RESID 605 (V): H 7.908 7.908 7.624 0.284 RESID 606 (V): N 133.223 133.223 129.178 4.045 RESID 606 (V): HA 4.627 4.627 5.059 -0.432 RESID 606 (V): C 174.704 174.704 174.929 -0.225 RESID 606 (V): CA 61.787 61.787 60.950 0.837 RESID 606 (V): CB 32.211 32.211 33.578 -1.367 RESID 606 (V): H 9.418 9.418 8.736 0.682 RESID 607 (S): N 120.743 120.743 124.415 -3.672 RESID 607 (S): HA 5.365 5.365 5.124 0.241 RESID 607 (S): C 171.934 171.934 172.267 -0.333 RESID 607 (S): CA 56.958 56.958 56.561 0.397 RESID 607 (S): CB 66.469 66.469 66.624 -0.155 RESID 607 (S): H 9.123 9.123 9.092 0.031 RESID 608 (V): N 121.138 121.138 121.191 -0.053 RESID 608 (V): HA 4.780 4.780 4.761 0.019 RESID 608 (V): C 173.903 173.903 174.572 -0.669 RESID 608 (V): CA 57.399 57.399 60.206 -2.808 RESID 608 (V): CB 33.962 33.962 33.460 0.502 RESID 608 (V): H 9.144 9.144 8.945 0.199 RESID 609 (N): N 128.266 128.266 127.090 1.176 RESID 609 (N): HA 4.265 4.265 4.330 -0.065 RESID 609 (N): C 175.296 175.296 175.572 -0.276 RESID 609 (N): CA 54.008 54.008 54.052 -0.044 RESID 609 (N): CB 35.921 35.921 36.883 -0.962 RESID 609 (N): H 9.783 9.783 8.917 0.866 RESID 610 (K): N 107.513 107.513 116.566 -9.053 RESID 610 (K): HA 3.648 3.648 3.852 -0.204 RESID 610 (K): C 175.617 175.617 175.469 0.148 RESID 610 (K): CA 58.403 58.403 58.286 0.117 RESID 610 (K): CB 30.521 30.521 31.693 -1.172 RESID 610 (K): H 8.302 8.302 8.668 -0.366 RESID 611 (E): N 125.401 125.401 120.887 4.514 RESID 611 (E): HA 4.799 4.799 4.698 0.101 RESID 611 (E): CA 52.906 52.906 53.498 -0.592 RESID 611 (E): H 8.565 8.565 7.748 0.817 RESID 612 (P): HA 4.686 4.686 4.734 -0.048 RESID 612 (P): C 177.464 177.464 176.250 1.214 RESID 612 (P): CA 62.663 62.663 62.471 0.192 RESID 612 (P): CB 32.151 32.151 32.632 -0.481 RESID 613 (V): N 124.842 124.842 120.142 4.700 RESID 613 (V): HA 4.284 4.284 4.000 0.284 RESID 613 (V): C 176.520 176.520 175.844 0.676 RESID 613 (V): CA 62.290 62.290 61.393 0.897 RESID 613 (V): CB 32.203 32.203 33.283 -1.080 RESID 613 (V): H 9.226 9.226 8.223 1.003 RESID 614 (A): N 132.511 132.511 131.690 0.821 RESID 614 (A): HA 4.337 4.337 4.307 0.030 RESID 614 (A): C 178.395 178.395 177.047 1.348 RESID 614 (A): CA 54.022 54.022 53.815 0.207 RESID 614 (A): CB 19.663 19.663 19.934 -0.271 RESID 614 (A): H 8.910 8.910 9.004 -0.094 RESID 615 (E): N 115.091 115.091 117.029 -1.938 RESID 615 (E): HA 4.873 4.873 4.877 -0.004 RESID 615 (E): CA 53.488 53.488 53.242 0.246 RESID 615 (E): H 6.869 6.869 7.861 -0.992 RESID 616 (P): HA 5.644 5.644 4.735 0.909 RESID 616 (P): C 177.124 177.124 176.122 1.002 RESID 616 (P): CA 62.038 62.038 62.474 -0.436 RESID 616 (P): CB 33.662 33.662 33.366 0.296 RESID 617 (D): N 114.361 114.361 114.788 -0.427 RESID 617 (D): HA 3.885 3.885 4.023 -0.138 RESID 617 (D): C 174.982 174.982 175.185 -0.203 RESID 617 (D): CA 54.875 54.875 55.220 -0.345 RESID 617 (D): CB 37.661 37.661 39.605 -1.944 RESID 617 (D): H 9.745 9.745 7.728 2.017 RESID 618 (I): N 121.057 121.057 121.699 -0.642 RESID 618 (I): HA 4.039 4.039 3.910 0.129 RESID 618 (I): C 175.857 175.857 175.378 0.479 RESID 618 (I): CA 62.841 62.841 62.025 0.816 RESID 618 (I): CB 36.496 36.496 37.652 -1.156 RESID 618 (I): H 8.754 8.754 7.617 1.137 RESID 619 (M): N 125.664 125.664 127.459 -1.795 RESID 619 (M): HA 4.604 4.604 4.493 0.111 RESID 619 (M): C 174.825 174.825 175.448 -0.623 RESID 619 (M): CA 55.006 55.006 54.416 0.590 RESID 619 (M): CB 31.457 31.457 31.331 0.126 RESID 619 (M): H 8.077 8.077 8.485 -0.408 RESID 620 (A): N 122.929 122.929 127.824 -4.895 RESID 620 (A): HA 4.895 4.895 4.651 0.244 RESID 620 (A): C 177.945 177.945 176.914 1.031 RESID 620 (A): CA 50.023 50.023 50.863 -0.840 RESID 620 (A): CB 23.030 23.030 21.906 1.124 RESID 620 (A): H 8.386 8.386 8.589 -0.203 RESID 621 (T): N 111.051 111.051 113.315 -2.264 RESID 621 (T): HA 4.046 4.046 4.234 -0.188 RESID 621 (T): C 176.366 176.366 175.328 1.038 RESID 621 (T): CA 64.526 64.526 64.210 0.316 RESID 621 (T): CB 68.423 68.423 69.091 -0.668 RESID 621 (T): H 9.176 9.176 8.798 0.378 RESID 622 (N): N 117.402 117.402 116.047 1.355 RESID 622 (N): HA 5.034 5.034 4.799 0.235 RESID 622 (N): C 173.258 173.258 173.738 -0.480 RESID 622 (N): CA 51.163 51.163 53.096 -1.933 RESID 622 (N): CB 37.038 37.038 40.491 -3.453 RESID 622 (N): H 7.970 7.970 8.115 -0.145 RESID 623 (G): N 102.697 102.697 107.110 -4.413 RESID 623 (G): C 169.960 169.960 171.218 -1.258 RESID 623 (G): CA 46.700 46.700 45.559 1.141 RESID 623 (G): H 6.916 6.916 7.454 -0.538 RESID 624 (V): N 120.074 120.074 117.955 2.119 RESID 624 (V): HA 4.882 4.882 5.207 -0.325 RESID 624 (V): C 170.860 170.860 173.602 -2.742 RESID 624 (V): CA 58.597 58.597 58.779 -0.182 RESID 624 (V): CB 34.915 34.915 35.521 -0.606 RESID 624 (V): H 8.474 8.474 8.247 0.227 RESID 625 (V): N 127.537 127.537 124.083 3.454 RESID 625 (V): HA 4.641 4.641 4.916 -0.275 RESID 625 (V): C 172.913 172.913 174.193 -1.280 RESID 625 (V): CA 60.474 60.474 59.913 0.561 RESID 625 (V): CB 34.138 34.138 34.235 -0.097 RESID 625 (V): H 9.093 9.093 8.409 0.684 RESID 626 (H): N 124.236 124.236 124.771 -0.535 RESID 626 (H): HA 5.499 5.499 5.135 0.364 RESID 626 (H): C 175.690 175.690 175.264 0.426 RESID 626 (H): CA 53.204 53.204 54.108 -0.903 RESID 626 (H): CB 34.315 34.315 32.153 2.162 RESID 626 (H): H 8.732 8.732 8.986 -0.254 RESID 627 (V): N 124.683 124.683 126.850 -2.167 RESID 627 (V): HA 4.493 4.493 4.283 0.210 RESID 627 (V): C 176.380 176.380 175.605 0.775 RESID 627 (V): CA 64.757 64.757 63.946 0.811 RESID 627 (V): CB 32.888 32.888 31.912 0.976 RESID 627 (V): H 8.827 8.827 8.842 -0.015 RESID 628 (I): N 121.094 121.094 120.991 0.103 RESID 628 (I): HA 5.143 5.143 4.878 0.265 RESID 628 (I): C 175.099 175.099 176.078 -0.979 RESID 628 (I): CA 60.255 60.255 59.108 1.147 RESID 628 (I): CB 42.613 42.613 41.066 1.546 RESID 628 (I): H 8.650 8.650 8.640 0.010 RESID 629 (T): N 108.406 108.406 113.629 -5.223 RESID 629 (T): HA 4.666 4.666 4.436 0.230 RESID 629 (T): C 173.079 173.079 174.272 -1.193 RESID 629 (T): CA 61.373 61.373 62.567 -1.194 RESID 629 (T): CB 68.776 68.776 69.676 -0.900 RESID 629 (T): H 9.359 9.359 8.885 0.474 RESID 630 (N): N 117.726 117.726 117.451 0.275 RESID 630 (N): HA 4.820 4.820 4.928 -0.108 RESID 630 (N): C 172.152 172.152 173.909 -1.757 RESID 630 (N): CA 52.538 52.538 52.059 0.479 RESID 630 (N): CB 43.071 43.071 41.935 1.136 RESID 630 (N): H 7.404 7.404 7.799 -0.395 RESID 631 (V): N 118.213 118.213 120.315 -2.102 RESID 631 (V): HA 3.988 3.988 4.119 -0.131 RESID 631 (V): C 176.686 176.686 176.012 0.674 RESID 631 (V): CA 62.358 62.358 62.181 0.177 RESID 631 (V): CB 32.611 32.611 32.397 0.214 RESID 631 (V): H 8.137 8.137 8.290 -0.153 RESID 632 (L): N 132.179 132.179 129.583 2.596 RESID 632 (L): HA 4.209 4.209 4.277 -0.068 RESID 632 (L): C 175.569 175.569 176.164 -0.595 RESID 632 (L): CA 55.215 55.215 54.481 0.734 RESID 632 (L): CB 41.473 41.473 40.923 0.550 RESID 632 (L): H 10.917 10.917 8.372 2.545 RESID 633 (Q): N 115.538 115.538 124.236 -8.698 RESID 633 (Q): HA 4.781 4.781 4.751 0.030 RESID 633 (Q): CA 52.392 52.392 52.903 -0.511 RESID 633 (Q): H 7.765 7.765 8.345 -0.580 N HA C CA CB H RESID 503 (G): 0.454 ----- 0.533 0.124 ----- 0.073 RESID 504 (T): -1.180 -0.057 -0.403 0.214 2.025 1.064 RESID 505 (V): -1.608 -0.371 -0.753 0.955 -0.042 1.442 RESID 506 (M): -2.695 0.181 -0.124 -1.054 -0.432 -1.173 RESID 507 (D): 1.845 -0.157 2.234 1.034 -0.390 -0.383 RESID 508 (V): 3.272 -0.378 0.856 0.883 -0.673 0.852 RESID 509 (L): -3.171 -0.398 0.193 -0.547 0.750 -0.347 RESID 510 (K): -1.404 -0.378 -0.023 1.276 -0.077 0.623 RESID 511 (G): -1.849 ----- -1.159 0.657 ----- 0.045 RESID 512 (D): 1.348 0.281 ----- 0.084 0.770 -0.175 RESID 513 (N): ----- -0.145 0.566 0.494 -0.623 ----- RESID 514 (R): -0.494 -0.176 -2.091 0.969 0.737 0.298 RESID 515 (F): -6.563 1.236 -1.225 -1.755 0.985 -1.297 RESID 516 (S): 1.391 -0.117 2.315 1.116 -0.591 -0.399 RESID 517 (M): 2.375 -0.299 0.458 1.402 -1.111 1.764 RESID 518 (L): 2.400 -0.057 -0.167 0.145 -0.162 1.133 RESID 519 (V): -0.261 -0.302 0.238 0.730 0.696 0.600 RESID 520 (A): 0.803 0.069 1.209 0.133 -0.033 0.187 RESID 521 (A): 1.010 0.081 -0.909 -0.067 -0.419 0.744 RESID 522 (I): 1.199 -0.272 0.167 0.717 0.922 0.300 RESID 523 (Q): -1.874 0.063 0.916 -0.347 -0.695 -0.332 RESID 524 (S): 1.162 -0.015 -0.472 0.658 0.076 0.363 RESID 525 (A): -1.639 0.018 -0.467 0.254 0.848 0.576 RESID 526 (G): -0.451 ----- 1.292 0.891 ----- 0.250 RESID 527 (L): 0.834 -0.163 -2.148 1.019 3.417 -0.012 RESID 528 (T): 2.110 -0.369 -0.139 -0.237 0.431 -0.702 RESID 529 (E): -1.687 -0.134 1.165 1.129 -0.059 -0.329 RESID 530 (T): -0.696 -0.273 0.013 0.497 0.561 0.079 RESID 531 (L): -1.930 -0.079 -1.527 -0.278 1.579 -0.369 RESID 532 (N): 0.445 0.440 -1.049 -2.289 1.756 0.410 RESID 533 (R): -0.777 0.236 -0.787 0.670 3.210 -0.444 RESID 534 (E): -3.659 -0.017 0.628 1.133 1.213 -0.209 RESID 535 (G): 0.364 ----- -1.910 0.192 ----- -0.089 RESID 536 (V): -1.894 -0.750 -1.356 -0.273 1.534 -0.695 RESID 537 (Y): -6.172 0.252 1.301 -0.028 -0.134 -0.403 RESID 538 (T): -3.164 0.152 -0.210 -0.128 1.872 -0.598 RESID 539 (V): -0.833 -0.055 -0.196 -0.052 1.609 0.214 RESID 540 (F): 1.162 0.219 -1.615 1.277 -1.347 -0.049 RESID 541 (A): -3.519 -0.181 ----- -0.178 3.918 0.219 RESID 542 (P): ----- -0.405 0.324 -1.069 -0.290 ----- RESID 543 (T): -3.087 -0.047 0.186 0.286 1.190 -0.765 RESID 544 (N): 1.330 -0.020 1.169 -0.015 -0.712 -0.014 RESID 545 (E): -1.533 ----- 0.304 0.664 0.755 -0.530 RESID 546 (A): -0.004 -0.076 0.602 0.521 1.268 0.013 RESID 547 (F): -1.614 -0.282 2.280 0.912 1.155 -0.096 RESID 548 (R): -0.822 -0.155 -0.177 1.017 -0.570 0.504 RESID 549 (A): -0.731 -0.114 1.038 0.795 -0.395 -0.028 RESID 550 (L): -2.033 0.167 ----- 0.264 0.727 -0.142 RESID 551 (P): ----- 0.090 ----- -0.154 0.269 ----- RESID 552 (P): ----- 0.032 ----- 0.020 1.639 ----- RESID 553 (R): ----- ----- 0.478 0.252 0.340 ----- RESID 554 (E): -0.390 0.176 -0.462 -0.534 0.517 -0.202 RESID 555 (R): 1.026 -0.353 -1.126 1.218 0.501 -0.266 RESID 556 (S): -3.701 -0.185 1.159 0.993 -0.038 0.051 RESID 557 (R): 1.516 -0.136 -0.567 -0.006 0.163 0.155 RESID 558 (L): -3.439 -0.076 -0.114 -0.013 0.100 -0.282 RESID 559 (L): -4.415 -0.197 1.656 1.387 -0.509 0.238 RESID 560 (G): -3.265 ----- -0.353 0.227 ----- -0.135 RESID 561 (D): -2.155 0.150 -1.463 -1.085 -0.155 -1.165 RESID 562 (A): -3.325 0.011 1.421 0.974 0.004 -0.209 RESID 563 (K): -0.994 0.077 1.094 0.230 -0.793 -0.282 RESID 564 (E): 1.059 0.183 0.467 -0.631 -0.352 -0.814 RESID 565 (L): -0.424 0.124 -0.010 -0.310 -0.507 0.284 RESID 566 (A): -0.696 -0.058 -0.996 1.042 0.159 0.279 RESID 567 (N): -2.773 -0.155 -1.536 1.019 0.126 -0.419 RESID 568 (I): -3.709 0.075 1.606 0.198 0.384 -0.573 RESID 569 (L): 1.544 -0.173 0.148 1.098 0.855 0.582 RESID 570 (K): -2.953 -0.179 -0.743 1.987 0.181 0.873 RESID 571 (Y): 2.338 0.235 -3.618 0.566 0.213 -0.347 RESID 572 (H): -6.564 -0.417 -0.606 1.193 -3.044 -0.174 RESID 573 (I): -2.070 0.435 0.826 -0.643 0.865 -0.080 RESID 574 (G): -1.152 ----- -0.999 0.316 ----- 1.095 RESID 575 (D): 2.938 0.116 -0.786 -0.997 -0.779 -0.021 RESID 576 (E): -3.670 -0.107 0.263 0.553 -0.042 -0.833 RESID 577 (I): -0.571 -0.769 -0.206 1.819 -0.156 -0.006 RESID 578 (L): 1.742 -0.035 -0.883 0.454 1.295 -0.666 RESID 579 (V): -1.697 -0.002 1.813 -0.142 -1.353 -0.278 RESID 580 (S): 4.032 -0.425 0.795 1.068 -0.800 1.646 RESID 581 (G): -0.722 ----- 0.535 0.829 ----- -0.156 RESID 582 (G): -1.053 ----- 0.811 -0.578 ----- 0.581 RESID 583 (I): -0.832 -0.578 0.392 2.520 1.458 -0.130 RESID 584 (G): -0.607 ----- -0.824 -0.138 ----- -0.871 RESID 585 (A): 4.664 -0.177 2.146 2.374 -0.221 0.484 RESID 586 (L): -1.648 -0.258 0.519 1.708 -2.212 -0.124 RESID 587 (V): 0.910 -0.072 -0.224 0.214 1.296 0.359 RESID 588 (R): -1.904 0.645 -0.105 -0.916 -0.161 -0.006 RESID 589 (L): 0.095 -0.101 -0.717 0.504 1.837 -0.248 RESID 590 (K): 2.935 -0.475 -2.232 1.930 -0.625 0.849 RESID 591 (S): 5.394 0.338 1.968 1.978 1.217 -0.791 RESID 592 (L): -1.151 0.105 0.033 -0.239 0.668 0.344 RESID 593 (Q): 1.476 ----- -0.964 -0.823 -2.518 -0.676 RESID 594 (G): 3.076 ----- 0.163 0.659 ----- -0.496 RESID 595 (D): 0.271 0.079 2.175 1.635 -0.871 0.945 RESID 596 (K): -0.252 0.540 1.466 1.235 -0.121 0.551 RESID 597 (L): 0.061 -0.154 0.693 0.050 2.573 0.134 RESID 598 (E): -4.898 0.102 -0.644 -0.103 1.032 -1.097 RESID 599 (V): 3.082 0.325 -1.642 -0.688 1.570 0.784 RESID 600 (S): -2.986 -0.298 -0.451 0.367 0.334 -0.259 RESID 601 (L): -0.361 0.074 1.167 -0.142 0.292 -0.638 RESID 602 (K): 0.339 -0.224 ----- 0.132 0.485 -0.669 RESID 603 (N): ----- -0.095 -0.114 0.655 0.224 ----- RESID 604 (N): -0.259 -0.083 0.030 0.228 -0.030 0.396 RESID 605 (V): 1.210 0.017 1.399 0.533 1.097 0.284 RESID 606 (V): 4.045 -0.432 -0.225 0.837 -1.367 0.682 RESID 607 (S): -3.672 0.241 -0.333 0.397 -0.155 0.031 RESID 608 (V): -0.053 0.019 -0.669 -2.808 0.502 0.199 RESID 609 (N): 1.176 -0.065 -0.276 -0.044 -0.962 0.866 RESID 610 (K): -9.053 -0.204 0.148 0.117 -1.172 -0.366 RESID 611 (E): 4.514 0.101 ----- -0.592 ----- 0.817 RESID 612 (P): ----- -0.048 1.214 0.192 -0.481 ----- RESID 613 (V): 4.700 0.284 0.676 0.897 -1.080 1.003 RESID 614 (A): 0.821 0.030 1.348 0.207 -0.271 -0.094 RESID 615 (E): -1.938 -0.004 ----- 0.246 ----- -0.992 RESID 616 (P): ----- 0.909 1.002 -0.436 0.296 ----- RESID 617 (D): -0.427 -0.138 -0.203 -0.345 -1.944 2.017 RESID 618 (I): -0.642 0.129 0.479 0.816 -1.156 1.137 RESID 619 (M): -1.795 0.111 -0.623 0.590 0.126 -0.408 RESID 620 (A): -4.895 0.244 1.031 -0.840 1.124 -0.203 RESID 621 (T): -2.264 -0.188 1.038 0.316 -0.668 0.378 RESID 622 (N): 1.355 0.235 -0.480 -1.933 -3.453 -0.145 RESID 623 (G): -4.413 ----- -1.258 1.141 ----- -0.538 RESID 624 (V): 2.119 -0.325 -2.742 -0.182 -0.606 0.227 RESID 625 (V): 3.454 -0.275 -1.280 0.561 -0.097 0.684 RESID 626 (H): -0.535 0.364 0.426 -0.903 2.162 -0.254 RESID 627 (V): -2.167 0.210 0.775 0.811 0.976 -0.015 RESID 628 (I): 0.103 0.265 -0.979 1.147 1.546 0.010 RESID 629 (T): -5.223 0.230 -1.193 -1.194 -0.900 0.474 RESID 630 (N): 0.275 -0.108 -1.757 0.479 1.136 -0.395 RESID 631 (V): -2.102 -0.131 0.674 0.177 0.214 -0.153 RESID 632 (L): 2.596 -0.068 -0.595 0.734 0.550 2.545 RESID 633 (Q): -8.698 0.030 ----- -0.511 ----- -0.580 DATA CS_STAT_INFO N RMS: 2.720 ppm Count: 123 Average Difference: 0.662 +/- 2.649 ppm DATA CS_STAT_INFO HA RMS: 0.319 ppm Count: 136 Average Difference: 0.032 +/- 0.318 ppm DATA CS_STAT_INFO C RMS: 1.105 ppm Count: 123 Average Difference: -0.005 +/- 1.110 ppm DATA CS_STAT_INFO CA RMS: 0.925 ppm Count: 132 Average Difference: -0.322 +/- 0.871 ppm DATA CS_STAT_INFO CB RMS: 1.200 ppm Count: 118 Average Difference: -0.241 +/- 1.180 ppm DATA CS_STAT_INFO HN RMS: 0.655 ppm Count: 123 Average Difference: -0.058 +/- 0.655 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 502 (M): C 175.880 175.880 175.418 0.462 RESID 502 (M): CA 55.950 55.950 56.157 -0.207 RESID 502 (M): CB 34.203 34.203 34.902 -0.699 RESID 503 (G): N 111.090 111.090 109.712 1.378 RESID 503 (G): C 174.009 174.009 174.345 -0.336 RESID 503 (G): CA 44.477 44.477 44.068 0.409 RESID 503 (G): H 8.375 8.375 8.361 0.014 RESID 504 (T): N 111.543 111.543 117.932 -6.389 RESID 504 (T): HA 4.437 4.437 4.336 0.101 RESID 504 (T): C 176.361 176.361 176.438 -0.077 RESID 504 (T): CA 61.972 61.972 61.410 0.562 RESID 504 (T): CB 73.041 73.041 70.108 2.933 RESID 504 (T): H 9.227 9.227 8.426 0.801 RESID 505 (V): N 118.236 118.236 115.917 2.319 RESID 505 (V): HA 3.253 3.253 3.657 -0.404 RESID 505 (V): C 177.287 177.287 177.809 -0.522 RESID 505 (V): CA 67.124 67.124 65.832 1.292 RESID 505 (V): CB 31.497 31.497 31.240 0.257 RESID 505 (V): H 9.896 9.896 8.860 1.036 RESID 506 (M): N 114.146 114.146 118.777 -4.631 RESID 506 (M): HA 4.358 4.358 4.115 0.243 RESID 506 (M): C 178.126 178.126 178.254 -0.128 RESID 506 (M): CA 56.050 56.050 57.476 -1.426 RESID 506 (M): CB 30.608 30.608 31.011 -0.403 RESID 506 (M): H 6.970 6.970 8.149 -1.179 RESID 507 (D): N 120.413 120.413 120.175 0.238 RESID 507 (D): HA 4.253 4.253 4.389 -0.136 RESID 507 (D): C 179.824 179.824 178.633 1.191 RESID 507 (D): CA 58.147 58.147 57.600 0.547 RESID 507 (D): CB 40.478 40.478 40.796 -0.318 RESID 507 (D): H 7.433 7.433 7.552 -0.119 RESID 508 (V): N 121.366 121.366 120.092 1.274 RESID 508 (V): HA 3.565 3.565 3.709 -0.144 RESID 508 (V): C 179.112 179.112 178.200 0.912 RESID 508 (V): CA 66.149 66.149 66.564 -0.415 RESID 508 (V): CB 31.570 31.570 31.802 -0.232 RESID 508 (V): H 8.157 8.157 7.724 0.433 RESID 509 (L): N 117.252 117.252 118.543 -1.291 RESID 509 (L): HA 4.022 4.022 4.324 -0.302 RESID 509 (L): C 179.092 179.092 179.813 -0.721 RESID 509 (L): CA 57.344 57.344 57.807 -0.463 RESID 509 (L): CB 41.922 41.922 41.386 0.536 RESID 509 (L): H 7.859 7.859 8.028 -0.169 RESID 510 (K): N 114.815 114.815 118.218 -3.403 RESID 510 (K): HA 3.954 3.954 4.208 -0.254 RESID 510 (K): C 178.026 178.026 178.400 -0.374 RESID 510 (K): CA 59.144 59.144 58.668 0.476 RESID 510 (K): CB 32.697 32.697 32.548 0.148 RESID 510 (K): H 8.376 8.376 8.096 0.280 RESID 511 (G): N 104.635 104.635 105.965 -1.330 RESID 511 (G): C 172.558 172.558 173.919 -1.361 RESID 511 (G): CA 45.505 45.505 45.066 0.439 RESID 511 (G): H 7.593 7.593 7.817 -0.224 RESID 512 (D): N 120.111 120.111 119.356 0.755 RESID 512 (D): HA 4.995 4.995 4.683 0.312 RESID 512 (D): CA 52.583 52.583 52.371 0.212 RESID 512 (D): CB 43.957 43.957 43.187 0.770 RESID 512 (D): H 7.065 7.065 7.368 -0.303 RESID 513 (N): HA 4.448 4.448 4.504 -0.056 RESID 513 (N): C 176.736 176.736 176.531 0.205 RESID 513 (N): CA 55.892 55.892 54.953 0.939 RESID 513 (N): CB 38.085 38.085 38.699 -0.614 RESID 514 (R): N 118.917 118.917 119.133 -0.216 RESID 514 (R): HA 4.169 4.169 4.197 -0.028 RESID 514 (R): C 176.145 176.145 178.493 -2.348 RESID 514 (R): CA 58.062 58.062 58.386 -0.324 RESID 514 (R): CB 30.666 30.666 30.088 0.578 RESID 514 (R): H 8.581 8.581 8.157 0.424 RESID 515 (F): N 113.226 113.226 119.029 -5.803 RESID 515 (F): HA 5.779 5.779 4.675 1.104 RESID 515 (F): C 176.587 176.587 177.985 -1.398 RESID 515 (F): CA 56.064 56.064 57.576 -1.512 RESID 515 (F): CB 38.571 38.571 38.003 0.568 RESID 515 (F): H 7.600 7.600 8.873 -1.273 RESID 516 (S): N 116.620 116.620 115.786 0.834 RESID 516 (S): HA 4.049 4.049 4.150 -0.101 RESID 516 (S): C 178.564 178.564 176.190 2.374 RESID 516 (S): CA 62.683 62.683 61.917 0.766 RESID 516 (S): CB 62.150 62.150 62.787 -0.637 RESID 516 (S): H 7.532 7.532 7.986 -0.454 RESID 517 (M): N 124.356 124.356 120.933 3.423 RESID 517 (M): HA 3.991 3.991 4.118 -0.127 RESID 517 (M): C 178.066 178.066 178.107 -0.041 RESID 517 (M): CA 59.462 59.462 58.187 1.275 RESID 517 (M): CB 31.596 31.596 32.185 -0.589 RESID 517 (M): H 9.291 9.291 7.485 1.806 RESID 518 (L): N 123.835 123.835 121.216 2.619 RESID 518 (L): HA 3.921 3.921 4.143 -0.222 RESID 518 (L): C 178.217 178.217 178.187 0.030 RESID 518 (L): CA 58.140 58.140 58.042 0.098 RESID 518 (L): CB 41.332 41.332 41.670 -0.339 RESID 518 (L): H 8.615 8.615 7.460 1.155 RESID 519 (V): N 118.876 118.876 119.533 -0.657 RESID 519 (V): HA 3.305 3.305 3.515 -0.210 RESID 519 (V): C 178.174 178.174 177.890 0.284 RESID 519 (V): CA 67.850 67.850 66.925 0.925 RESID 519 (V): CB 31.701 31.701 31.257 0.444 RESID 519 (V): H 9.059 9.059 8.446 0.613 RESID 520 (A): N 122.184 122.184 121.969 0.215 RESID 520 (A): HA 4.156 4.156 3.927 0.229 RESID 520 (A): C 180.310 180.310 178.807 1.503 RESID 520 (A): CA 55.066 55.066 55.194 -0.128 RESID 520 (A): CB 17.806 17.806 17.898 -0.093 RESID 520 (A): H 7.482 7.482 7.735 -0.253 RESID 521 (A): N 123.379 123.379 122.060 1.319 RESID 521 (A): HA 4.102 4.102 4.028 0.074 RESID 521 (A): C 178.705 178.705 179.671 -0.966 RESID 521 (A): CA 54.908 54.908 54.976 -0.068 RESID 521 (A): CB 17.871 17.871 18.294 -0.423 RESID 521 (A): H 8.286 8.286 7.404 0.882 RESID 522 (I): N 120.263 120.263 119.228 1.035 RESID 522 (I): HA 3.304 3.304 3.534 -0.230 RESID 522 (I): C 178.025 178.025 177.913 0.112 RESID 522 (I): CA 65.979 65.979 65.665 0.314 RESID 522 (I): CB 38.367 38.367 37.608 0.759 RESID 522 (I): H 8.900 8.900 8.347 0.553 RESID 523 (Q): N 118.959 118.959 119.969 -1.010 RESID 523 (Q): HA 4.188 4.188 4.176 0.012 RESID 523 (Q): C 180.253 180.253 178.758 1.495 RESID 523 (Q): CA 58.593 58.593 58.662 -0.069 RESID 523 (Q): CB 27.632 27.632 28.886 -1.254 RESID 523 (Q): H 7.898 7.898 8.632 -0.734 RESID 524 (S): N 118.150 118.150 115.234 2.916 RESID 524 (S): HA 4.188 4.188 4.264 -0.076 RESID 524 (S): C 175.635 175.635 175.712 -0.077 RESID 524 (S): CA 61.732 61.732 60.602 1.130 RESID 524 (S): CB 63.140 63.140 63.220 -0.080 RESID 524 (S): H 8.405 8.405 8.029 0.376 RESID 525 (A): N 119.360 119.360 121.524 -2.164 RESID 525 (A): HA 4.368 4.368 4.303 0.065 RESID 525 (A): C 176.960 176.960 177.968 -1.008 RESID 525 (A): CA 52.156 52.156 52.584 -0.428 RESID 525 (A): CB 19.947 19.947 19.470 0.477 RESID 525 (A): H 8.277 8.277 7.759 0.518 RESID 526 (G): N 105.968 105.968 106.115 -0.147 RESID 526 (G): C 176.602 176.602 175.107 1.495 RESID 526 (G): CA 46.475 46.475 45.191 1.284 RESID 526 (G): H 7.789 7.789 7.556 0.233 RESID 527 (L): N 118.466 118.466 118.546 -0.080 RESID 527 (L): HA 4.453 4.453 4.699 -0.246 RESID 527 (L): C 175.805 175.805 177.282 -1.477 RESID 527 (L): CA 54.816 54.816 53.804 1.012 RESID 527 (L): CB 45.181 45.181 41.937 3.244 RESID 527 (L): H 8.088 8.088 8.157 -0.069 RESID 528 (T): N 118.037 118.037 114.371 3.666 RESID 528 (T): HA 3.539 3.539 3.951 -0.412 RESID 528 (T): C 175.526 175.526 175.023 0.503 RESID 528 (T): CA 66.828 66.828 66.142 0.686 RESID 528 (T): CB 68.754 68.754 68.804 -0.050 RESID 528 (T): H 7.593 7.593 8.194 -0.601 RESID 529 (E): N 117.711 117.711 118.589 -0.878 RESID 529 (E): HA 3.972 3.972 4.121 -0.149 RESID 529 (E): C 179.395 179.395 178.025 1.370 RESID 529 (E): CA 59.788 59.788 58.439 1.349 RESID 529 (E): CB 28.458 28.458 28.998 -0.540 RESID 529 (E): H 8.304 8.304 8.573 -0.269 RESID 530 (T): N 116.155 116.155 116.922 -0.767 RESID 530 (T): HA 3.756 3.756 4.089 -0.333 RESID 530 (T): C 175.838 175.838 175.947 -0.109 RESID 530 (T): CA 67.156 67.156 65.707 1.449 RESID 530 (T): CB 69.159 69.159 68.960 0.199 RESID 530 (T): H 7.692 7.692 7.444 0.248 RESID 531 (L): N 116.655 116.655 117.029 -0.374 RESID 531 (L): HA 3.921 3.921 3.955 -0.034 RESID 531 (L): C 176.177 176.177 176.734 -0.557 RESID 531 (L): CA 55.553 55.553 54.386 1.167 RESID 531 (L): CB 41.533 41.533 39.214 2.320 RESID 531 (L): H 7.103 7.103 7.565 -0.462 RESID 532 (N): N 118.711 118.711 117.332 1.379 RESID 532 (N): HA 4.976 4.976 4.610 0.366 RESID 532 (N): C 174.819 174.819 175.166 -0.347 RESID 532 (N): CA 52.121 52.121 53.644 -1.523 RESID 532 (N): CB 40.989 40.989 39.803 1.186 RESID 532 (N): H 7.735 7.735 7.348 0.387 RESID 533 (R): N 119.777 119.777 121.994 -2.217 RESID 533 (R): HA 4.529 4.529 4.361 0.168 RESID 533 (R): C 175.340 175.340 175.468 -0.128 RESID 533 (R): CA 55.624 55.624 55.948 -0.324 RESID 533 (R): CB 32.805 32.805 31.008 1.797 RESID 533 (R): H 7.287 7.287 7.392 -0.105 RESID 534 (E): N 120.198 120.198 122.869 -2.671 RESID 534 (E): HA 4.235 4.235 4.336 -0.101 RESID 534 (E): C 176.305 176.305 176.044 0.261 RESID 534 (E): CA 57.738 57.738 56.875 0.863 RESID 534 (E): CB 29.694 29.694 30.232 -0.538 RESID 534 (E): H 8.517 8.517 8.509 0.008 RESID 535 (G): N 111.018 111.018 109.959 1.059 RESID 535 (G): C 170.570 170.570 172.197 -1.627 RESID 535 (G): CA 44.825 44.825 45.127 -0.302 RESID 535 (G): H 7.955 7.955 8.581 -0.626 RESID 536 (V): N 114.867 114.867 118.909 -4.042 RESID 536 (V): HA 4.128 4.128 4.471 -0.343 RESID 536 (V): C 173.020 173.020 173.641 -0.621 RESID 536 (V): CA 59.407 59.407 59.801 -0.394 RESID 536 (V): CB 33.682 33.682 33.164 0.517 RESID 536 (V): H 7.198 7.198 7.855 -0.657 RESID 537 (Y): N 117.363 117.363 121.219 -3.856 RESID 537 (Y): HA 5.199 5.199 4.875 0.324 RESID 537 (Y): C 176.278 176.278 175.026 1.252 RESID 537 (Y): CA 56.770 56.770 56.789 -0.019 RESID 537 (Y): CB 42.544 42.544 42.306 0.237 RESID 537 (Y): H 7.507 7.507 8.200 -0.693 RESID 538 (T): N 117.120 117.120 120.071 -2.951 RESID 538 (T): HA 4.781 4.781 4.371 0.410 RESID 538 (T): C 173.406 173.406 172.940 0.466 RESID 538 (T): CA 62.197 62.197 61.926 0.271 RESID 538 (T): CB 70.922 70.922 69.381 1.541 RESID 538 (T): H 7.906 7.906 8.518 -0.612 RESID 539 (V): N 126.768 126.768 127.012 -0.244 RESID 539 (V): HA 4.603 4.603 4.645 -0.042 RESID 539 (V): C 174.038 174.038 174.372 -0.334 RESID 539 (V): CA 61.168 61.168 60.762 0.406 RESID 539 (V): CB 33.995 33.995 32.728 1.267 RESID 539 (V): H 9.154 9.154 8.650 0.504 RESID 540 (F): N 128.517 128.517 126.971 1.546 RESID 540 (F): HA 5.331 5.331 5.102 0.229 RESID 540 (F): C 173.429 173.429 175.059 -1.630 RESID 540 (F): CA 57.682 57.682 56.439 1.243 RESID 540 (F): CB 38.449 38.449 39.791 -1.342 RESID 540 (F): H 9.087 9.087 8.827 0.260 RESID 541 (A): N 125.981 125.981 129.323 -3.342 RESID 541 (A): HA 4.583 4.583 4.784 -0.201 RESID 541 (A): CA 48.996 48.996 49.035 -0.039 RESID 541 (A): CB 23.007 23.007 19.120 3.887 RESID 541 (A): H 8.666 8.666 8.274 0.392 RESID 542 (P): HA 5.017 5.017 5.580 -0.563 RESID 542 (P): C 177.809 177.809 177.452 0.357 RESID 542 (P): CA 61.079 61.079 62.201 -1.122 RESID 542 (P): CB 31.835 31.835 32.167 -0.332 RESID 543 (T): N 112.053 112.053 115.100 -3.047 RESID 543 (T): HA 4.464 4.464 4.530 -0.066 RESID 543 (T): C 176.413 176.413 176.337 0.076 RESID 543 (T): CA 60.762 60.762 60.340 0.422 RESID 543 (T): CB 71.542 71.542 70.081 1.461 RESID 543 (T): H 7.731 7.731 8.337 -0.606 RESID 544 (N): N 119.183 119.183 119.215 -0.032 RESID 544 (N): HA 4.700 4.700 4.600 0.100 RESID 544 (N): C 178.324 178.324 177.678 0.646 RESID 544 (N): CA 56.306 56.306 56.737 -0.431 RESID 544 (N): CB 37.206 37.206 38.555 -1.349 RESID 544 (N): H 8.883 8.883 8.793 0.090 RESID 545 (E): N 118.549 118.549 118.681 -0.132 RESID 545 (E): C 178.200 178.200 177.951 0.249 RESID 545 (E): CA 59.936 59.936 59.123 0.813 RESID 545 (E): CB 29.347 29.347 29.051 0.296 RESID 545 (E): H 8.283 8.283 8.871 -0.588 RESID 546 (A): N 122.120 122.120 122.397 -0.277 RESID 546 (A): HA 4.044 4.044 4.061 -0.017 RESID 546 (A): C 180.432 180.432 179.490 0.942 RESID 546 (A): CA 55.069 55.069 54.834 0.235 RESID 546 (A): CB 19.593 19.593 18.184 1.409 RESID 546 (A): H 7.485 7.485 7.418 0.067 RESID 547 (F): N 115.213 115.213 116.461 -1.248 RESID 547 (F): HA 4.046 4.046 4.348 -0.302 RESID 547 (F): C 179.098 179.098 177.049 2.049 RESID 547 (F): CA 62.105 62.105 61.468 0.637 RESID 547 (F): CB 39.759 39.759 38.736 1.023 RESID 547 (F): H 7.363 7.363 7.402 -0.039 RESID 548 (R): N 118.451 118.451 119.366 -0.915 RESID 548 (R): HA 3.989 3.989 4.190 -0.201 RESID 548 (R): C 176.382 176.382 177.301 -0.919 RESID 548 (R): CA 58.915 58.915 57.307 1.608 RESID 548 (R): CB 30.150 30.150 30.431 -0.281 RESID 548 (R): H 8.266 8.266 7.800 0.466 RESID 549 (A): N 118.978 118.978 121.850 -2.872 RESID 549 (A): HA 4.279 4.279 4.221 0.058 RESID 549 (A): C 178.745 178.745 178.295 0.450 RESID 549 (A): CA 52.652 52.652 53.183 -0.531 RESID 549 (A): CB 18.947 18.947 19.186 -0.239 RESID 549 (A): H 7.416 7.416 7.807 -0.391 RESID 550 (L): N 119.842 119.842 121.618 -1.776 RESID 550 (L): HA 4.531 4.531 4.362 0.169 RESID 550 (L): CA 53.313 53.313 53.242 0.071 RESID 550 (L): CB 42.418 42.418 42.001 0.417 RESID 550 (L): H 7.138 7.138 7.579 -0.441 RESID 551 (P): HA 4.789 4.789 4.780 0.009 RESID 551 (P): CA 61.784 61.784 61.264 0.520 RESID 551 (P): CB 31.342 31.342 31.568 -0.226 RESID 552 (P): HA 4.115 4.115 4.167 -0.052 RESID 552 (P): CA 66.346 66.346 65.833 0.513 RESID 552 (P): CB 33.383 33.383 32.060 1.323 RESID 553 (R): C 179.024 179.024 178.330 0.694 RESID 553 (R): CA 59.454 59.454 59.950 -0.496 RESID 553 (R): CB 29.694 29.694 29.927 -0.233 RESID 554 (E): N 119.712 119.712 117.982 1.730 RESID 554 (E): HA 4.366 4.366 4.091 0.275 RESID 554 (E): C 178.437 178.437 179.086 -0.649 RESID 554 (E): CA 58.362 58.362 59.572 -1.210 RESID 554 (E): CB 29.727 29.727 28.950 0.777 RESID 554 (E): H 7.526 7.526 7.950 -0.424 RESID 555 (R): N 120.112 120.112 119.235 0.877 RESID 555 (R): HA 3.845 3.845 4.047 -0.202 RESID 555 (R): C 177.902 177.902 178.713 -0.811 RESID 555 (R): CA 60.362 60.362 59.509 0.853 RESID 555 (R): CB 30.295 30.295 29.790 0.505 RESID 555 (R): H 8.452 8.452 8.457 -0.005 RESID 556 (S): N 111.829 111.829 115.426 -3.597 RESID 556 (S): HA 4.138 4.138 4.229 -0.091 RESID 556 (S): C 177.151 177.151 175.611 1.540 RESID 556 (S): CA 61.661 61.661 61.811 -0.150 RESID 556 (S): CB 62.874 62.874 62.872 0.002 RESID 556 (S): H 8.200 8.200 7.931 0.269 RESID 557 (R): N 122.459 122.459 121.574 0.885 RESID 557 (R): HA 4.068 4.068 4.189 -0.121 RESID 557 (R): C 178.190 178.190 178.969 -0.779 RESID 557 (R): CA 59.121 59.121 58.868 0.253 RESID 557 (R): CB 30.508 30.508 30.226 0.282 RESID 557 (R): H 7.589 7.589 7.290 0.299 RESID 558 (L): N 117.826 117.826 121.831 -4.005 RESID 558 (L): HA 4.109 4.109 4.171 -0.062 RESID 558 (L): C 177.217 177.217 178.723 -1.506 RESID 558 (L): CA 57.778 57.778 57.779 -0.001 RESID 558 (L): CB 42.428 42.428 42.009 0.419 RESID 558 (L): H 8.034 8.034 8.056 -0.022 RESID 559 (L): N 112.187 112.187 116.828 -4.641 RESID 559 (L): HA 4.211 4.211 4.391 -0.180 RESID 559 (L): C 179.037 179.037 178.175 0.862 RESID 559 (L): CA 56.250 56.250 55.578 0.672 RESID 559 (L): CB 41.186 41.186 41.451 -0.265 RESID 559 (L): H 7.844 7.844 8.474 -0.630 RESID 560 (G): N 104.550 104.550 106.463 -1.913 RESID 560 (G): C 173.292 173.292 173.750 -0.458 RESID 560 (G): CA 45.525 45.525 44.781 0.744 RESID 560 (G): H 7.565 7.565 7.501 0.064 RESID 561 (D): N 120.720 120.720 120.558 0.162 RESID 561 (D): HA 4.896 4.896 4.823 0.073 RESID 561 (D): C 174.791 174.791 175.570 -0.779 RESID 561 (D): CA 52.557 52.557 53.300 -0.743 RESID 561 (D): CB 42.146 42.146 43.200 -1.054 RESID 561 (D): H 7.255 7.255 7.394 -0.139 RESID 562 (A): N 126.814 126.814 128.126 -1.312 RESID 562 (A): HA 4.041 4.041 4.153 -0.112 RESID 562 (A): C 180.100 180.100 179.053 1.047 RESID 562 (A): CA 55.682 55.682 54.756 0.926 RESID 562 (A): CB 18.903 18.903 19.146 -0.243 RESID 562 (A): H 8.674 8.674 8.874 -0.200 RESID 563 (K): N 118.169 118.169 118.671 -0.502 RESID 563 (K): HA 4.157 4.157 4.144 0.013 RESID 563 (K): C 179.513 179.513 179.059 0.454 RESID 563 (K): CA 59.404 59.404 59.079 0.325 RESID 563 (K): CB 31.966 31.966 32.058 -0.092 RESID 563 (K): H 8.143 8.143 8.520 -0.377 RESID 564 (E): N 121.540 121.540 120.447 1.093 RESID 564 (E): HA 4.265 4.265 4.064 0.201 RESID 564 (E): C 179.400 179.400 178.940 0.460 RESID 564 (E): CA 58.381 58.381 59.081 -0.700 RESID 564 (E): CB 29.262 29.262 29.369 -0.107 RESID 564 (E): H 7.812 7.812 8.713 -0.901 RESID 565 (L): N 120.816 120.816 120.254 0.562 RESID 565 (L): HA 4.114 4.114 4.000 0.114 RESID 565 (L): C 178.632 178.632 178.839 -0.207 RESID 565 (L): CA 58.006 58.006 57.926 0.080 RESID 565 (L): CB 41.401 41.401 41.488 -0.087 RESID 565 (L): H 8.757 8.757 7.834 0.923 RESID 566 (A): N 118.909 118.909 119.350 -0.441 RESID 566 (A): HA 3.916 3.916 4.019 -0.103 RESID 566 (A): C 178.874 178.874 179.123 -0.249 RESID 566 (A): CA 55.967 55.967 54.845 1.122 RESID 566 (A): CB 18.119 18.119 18.352 -0.234 RESID 566 (A): H 8.058 8.058 8.262 -0.204 RESID 567 (N): N 115.314 115.314 115.664 -0.350 RESID 567 (N): HA 4.442 4.442 4.708 -0.266 RESID 567 (N): C 176.598 176.598 176.897 -0.299 RESID 567 (N): CA 57.146 57.146 55.453 1.693 RESID 567 (N): CB 39.032 39.032 39.300 -0.268 RESID 567 (N): H 7.478 7.478 7.567 -0.089 RESID 568 (I): N 117.111 117.111 119.641 -2.530 RESID 568 (I): HA 3.996 3.996 3.941 0.055 RESID 568 (I): C 179.707 179.707 178.049 1.658 RESID 568 (I): CA 63.604 63.604 63.795 -0.191 RESID 568 (I): CB 37.428 37.428 37.820 -0.392 RESID 568 (I): H 8.027 8.027 8.162 -0.135 RESID 569 (L): N 121.388 121.388 119.262 2.126 RESID 569 (L): HA 4.100 4.100 4.220 -0.120 RESID 569 (L): C 179.729 179.729 178.875 0.854 RESID 569 (L): CA 58.592 58.592 56.684 1.908 RESID 569 (L): CB 41.914 41.914 40.436 1.478 RESID 569 (L): H 8.985 8.985 8.275 0.710 RESID 570 (K): N 116.226 116.226 117.891 -1.665 RESID 570 (K): HA 3.938 3.938 4.118 -0.180 RESID 570 (K): C 177.620 177.620 178.124 -0.504 RESID 570 (K): CA 60.800 60.800 58.720 2.080 RESID 570 (K): CB 32.441 32.441 32.514 -0.073 RESID 570 (K): H 8.525 8.525 7.778 0.747 RESID 571 (Y): N 120.076 120.076 117.962 2.114 RESID 571 (Y): HA 4.624 4.624 4.498 0.126 RESID 571 (Y): C 171.915 171.915 176.557 -4.642 RESID 571 (Y): CA 58.886 58.886 59.175 -0.289 RESID 571 (Y): CB 38.763 38.763 39.019 -0.256 RESID 571 (Y): H 7.624 7.624 8.054 -0.430 RESID 572 (H): N 108.895 108.895 116.982 -8.087 RESID 572 (H): HA 4.191 4.191 4.541 -0.350 RESID 572 (H): C 173.852 173.852 173.866 -0.014 RESID 572 (H): CA 58.870 58.870 58.526 0.344 RESID 572 (H): CB 28.158 28.158 30.252 -2.094 RESID 572 (H): H 7.532 7.532 7.654 -0.122 RESID 573 (I): N 117.580 117.580 118.672 -1.092 RESID 573 (I): HA 5.209 5.209 4.954 0.255 RESID 573 (I): C 175.691 175.691 174.992 0.699 RESID 573 (I): CA 59.627 59.627 59.818 -0.191 RESID 573 (I): CB 40.690 40.690 40.995 -0.305 RESID 573 (I): H 7.310 7.310 7.309 0.001 RESID 574 (G): N 111.704 111.704 112.491 -0.787 RESID 574 (G): C 173.963 173.963 174.239 -0.276 RESID 574 (G): CA 43.935 43.935 43.910 0.025 RESID 574 (G): H 10.187 10.187 9.065 1.122 RESID 575 (D): N 120.565 120.565 121.214 -0.649 RESID 575 (D): HA 4.768 4.768 4.592 0.176 RESID 575 (D): C 174.774 174.774 175.606 -0.832 RESID 575 (D): CA 53.727 53.727 55.358 -1.631 RESID 575 (D): CB 40.836 40.836 41.705 -0.869 RESID 575 (D): H 8.356 8.356 8.529 -0.173 RESID 576 (E): N 114.303 114.303 114.445 -0.142 RESID 576 (E): HA 4.471 4.471 4.423 0.048 RESID 576 (E): C 175.374 175.374 174.726 0.648 RESID 576 (E): CA 54.487 54.487 54.657 -0.170 RESID 576 (E): CB 33.319 33.319 31.757 1.562 RESID 576 (E): H 7.271 7.271 7.691 -0.420 RESID 577 (I): N 120.967 120.967 121.609 -0.642 RESID 577 (I): HA 3.577 3.577 4.662 -1.085 RESID 577 (I): C 174.824 174.824 175.684 -0.860 RESID 577 (I): CA 62.328 62.328 61.281 1.047 RESID 577 (I): CB 38.410 38.410 38.286 0.124 RESID 577 (I): H 8.498 8.498 8.542 -0.044 RESID 578 (L): N 132.772 132.772 131.873 0.899 RESID 578 (L): HA 4.772 4.772 4.808 -0.036 RESID 578 (L): C 174.159 174.159 174.897 -0.738 RESID 578 (L): CA 53.897 53.897 53.584 0.313 RESID 578 (L): CB 44.049 44.049 44.342 -0.293 RESID 578 (L): H 7.992 7.992 8.424 -0.432 RESID 579 (V): N 118.382 118.382 122.207 -3.825 RESID 579 (V): HA 4.771 4.771 4.842 -0.071 RESID 579 (V): C 178.418 178.418 176.566 1.852 RESID 579 (V): CA 59.503 59.503 60.141 -0.638 RESID 579 (V): CB 33.434 33.434 33.676 -0.242 RESID 579 (V): H 7.954 7.954 8.423 -0.469 RESID 580 (S): N 121.875 121.875 119.347 2.528 RESID 580 (S): HA 3.838 3.838 4.178 -0.340 RESID 580 (S): C 177.145 177.145 176.422 0.723 RESID 580 (S): CA 62.909 62.909 61.874 1.035 RESID 580 (S): CB 62.215 62.215 63.072 -0.857 RESID 580 (S): H 11.083 11.083 9.920 1.163 RESID 581 (G): N 107.458 107.458 107.365 0.093 RESID 581 (G): C 174.750 174.750 174.206 0.544 RESID 581 (G): CA 45.939 45.939 45.147 0.792 RESID 581 (G): H 8.277 8.277 7.919 0.358 RESID 582 (G): N 107.852 107.852 108.001 -0.149 RESID 582 (G): C 174.378 174.378 174.234 0.144 RESID 582 (G): CA 44.526 44.526 45.356 -0.830 RESID 582 (G): H 8.246 8.246 7.633 0.613 RESID 583 (I): N 120.968 120.968 121.078 -0.110 RESID 583 (I): HA 3.817 3.817 4.075 -0.258 RESID 583 (I): C 175.640 175.640 176.379 -0.739 RESID 583 (I): CA 62.947 62.947 62.321 0.626 RESID 583 (I): CB 39.088 39.088 38.728 0.360 RESID 583 (I): H 7.306 7.306 7.262 0.044 RESID 584 (G): N 112.093 112.093 107.898 4.195 RESID 584 (G): C 173.086 173.086 174.805 -1.719 RESID 584 (G): CA 45.544 45.544 44.827 0.717 RESID 584 (G): H 7.947 7.947 8.320 -0.373 RESID 585 (A): N 125.044 125.044 122.869 2.175 RESID 585 (A): HA 4.314 4.314 3.864 0.450 RESID 585 (A): C 177.355 177.355 175.459 1.896 RESID 585 (A): CA 54.149 54.149 53.749 0.400 RESID 585 (A): CB 19.671 19.671 18.180 1.492 RESID 585 (A): H 8.295 8.295 8.361 -0.066 RESID 586 (L): N 118.525 118.525 118.792 -0.267 RESID 586 (L): HA 4.713 4.713 4.782 -0.069 RESID 586 (L): C 175.568 175.568 174.981 0.587 RESID 586 (L): CA 56.164 56.164 54.472 1.692 RESID 586 (L): CB 43.695 43.695 45.563 -1.869 RESID 586 (L): H 7.804 7.804 7.954 -0.150 RESID 587 (V): N 128.017 128.017 125.236 2.781 RESID 587 (V): HA 4.303 4.303 4.420 -0.117 RESID 587 (V): C 174.137 174.137 174.544 -0.407 RESID 587 (V): CA 61.394 61.394 60.914 0.480 RESID 587 (V): CB 35.715 35.715 35.948 -0.233 RESID 587 (V): H 9.514 9.514 9.328 0.186 RESID 588 (R): N 125.361 125.361 126.040 -0.679 RESID 588 (R): HA 5.264 5.264 4.648 0.616 RESID 588 (R): C 174.993 174.993 175.571 -0.578 RESID 588 (R): CA 54.767 54.767 55.743 -0.976 RESID 588 (R): CB 30.134 30.134 30.172 -0.038 RESID 588 (R): H 8.616 8.616 8.593 0.023 RESID 589 (L): N 128.011 128.011 127.840 0.171 RESID 589 (L): HA 4.568 4.568 4.551 0.017 RESID 589 (L): C 174.937 174.937 175.437 -0.500 RESID 589 (L): CA 53.169 53.169 53.144 0.025 RESID 589 (L): CB 46.013 46.013 43.723 2.290 RESID 589 (L): H 8.814 8.814 9.076 -0.262 RESID 590 (K): N 129.467 129.467 127.711 1.756 RESID 590 (K): HA 4.028 4.028 4.625 -0.597 RESID 590 (K): C 174.523 174.523 176.501 -1.978 RESID 590 (K): CA 58.450 58.450 56.553 1.897 RESID 590 (K): CB 32.398 32.398 32.574 -0.176 RESID 590 (K): H 9.414 9.414 8.520 0.894 RESID 591 (S): N 121.877 121.877 117.973 3.904 RESID 591 (S): HA 5.622 5.622 4.988 0.634 RESID 591 (S): C 178.072 178.072 175.217 2.855 RESID 591 (S): CA 58.281 58.281 56.776 1.505 RESID 591 (S): CB 67.446 67.446 66.347 1.099 RESID 591 (S): H 7.965 7.965 8.852 -0.887 RESID 592 (L): N 121.378 121.378 120.559 0.819 RESID 592 (L): HA 4.303 4.303 4.211 0.092 RESID 592 (L): C 178.509 178.509 178.588 -0.079 RESID 592 (L): CA 57.264 57.264 57.577 -0.313 RESID 592 (L): CB 41.391 41.391 41.349 0.042 RESID 592 (L): H 9.327 9.327 8.561 0.766 RESID 593 (Q): N 119.354 119.354 115.361 3.993 RESID 593 (Q): C 176.197 176.197 177.174 -0.977 RESID 593 (Q): CA 56.498 56.498 57.117 -0.619 RESID 593 (Q): CB 27.279 27.279 29.623 -2.344 RESID 593 (Q): H 7.526 7.526 7.688 -0.162 RESID 594 (G): N 109.497 109.497 108.478 1.019 RESID 594 (G): C 174.379 174.379 173.816 0.563 RESID 594 (G): CA 45.468 45.468 44.584 0.884 RESID 594 (G): H 7.632 7.632 7.739 -0.107 RESID 595 (D): N 121.403 121.403 121.582 -0.179 RESID 595 (D): HA 4.900 4.900 4.603 0.297 RESID 595 (D): C 177.399 177.399 175.142 2.257 RESID 595 (D): CA 54.569 54.569 53.975 0.594 RESID 595 (D): CB 41.291 41.291 43.026 -1.735 RESID 595 (D): H 8.835 8.835 8.068 0.767 RESID 596 (K): N 119.362 119.362 120.844 -1.482 RESID 596 (K): HA 5.044 5.044 4.613 0.431 RESID 596 (K): C 176.620 176.620 175.955 0.665 RESID 596 (K): CA 56.128 56.128 55.255 0.873 RESID 596 (K): CB 33.880 33.880 33.064 0.816 RESID 596 (K): H 9.018 9.018 8.392 0.626 RESID 597 (L): N 125.543 125.543 127.284 -1.741 RESID 597 (L): HA 4.354 4.354 4.328 0.026 RESID 597 (L): C 176.218 176.218 176.757 -0.539 RESID 597 (L): CA 53.937 53.937 54.423 -0.486 RESID 597 (L): CB 45.114 45.114 42.498 2.616 RESID 597 (L): H 9.304 9.304 9.188 0.116 RESID 598 (E): N 121.122 121.122 125.925 -4.803 RESID 598 (E): HA 4.638 4.638 4.301 0.337 RESID 598 (E): C 175.099 175.099 175.482 -0.383 RESID 598 (E): CA 55.729 55.729 56.215 -0.486 RESID 598 (E): CB 30.554 30.554 29.042 1.512 RESID 598 (E): H 8.314 8.314 9.288 -0.974 RESID 599 (V): N 130.705 130.705 127.634 3.071 RESID 599 (V): HA 5.043 5.043 4.802 0.241 RESID 599 (V): C 173.758 173.758 175.161 -1.403 RESID 599 (V): CA 61.106 61.106 62.038 -0.932 RESID 599 (V): CB 32.772 32.772 32.634 0.138 RESID 599 (V): H 9.330 9.330 7.995 1.335 RESID 600 (S): N 119.932 119.932 122.373 -2.441 RESID 600 (S): HA 4.942 4.942 4.879 0.063 RESID 600 (S): C 171.934 171.934 172.075 -0.141 RESID 600 (S): CA 56.624 56.624 56.502 0.122 RESID 600 (S): CB 67.420 67.420 66.695 0.725 RESID 600 (S): H 9.016 9.016 9.043 -0.027 RESID 601 (L): N 122.984 122.984 123.385 -0.401 RESID 601 (L): HA 5.047 5.047 4.912 0.135 RESID 601 (L): C 175.753 175.753 175.066 0.687 RESID 601 (L): CA 54.293 54.293 54.186 0.107 RESID 601 (L): CB 45.099 45.099 44.329 0.770 RESID 601 (L): H 7.919 7.919 8.842 -0.923 RESID 602 (K): N 126.471 126.471 126.023 0.448 RESID 602 (K): HA 4.455 4.455 4.636 -0.181 RESID 602 (K): CA 55.698 55.698 54.197 1.501 RESID 602 (K): CB 35.012 35.012 33.370 1.642 RESID 602 (K): H 8.335 8.335 8.878 -0.543 RESID 603 (N): HA 4.293 4.293 4.368 -0.075 RESID 603 (N): C 174.155 174.155 174.444 -0.289 RESID 603 (N): CA 54.747 54.747 54.066 0.682 RESID 603 (N): CB 37.176 37.176 37.508 -0.332 RESID 604 (N): N 108.810 108.810 108.940 -0.130 RESID 604 (N): HA 4.167 4.167 4.249 -0.082 RESID 604 (N): C 173.758 173.758 173.846 -0.088 RESID 604 (N): CA 55.175 55.175 54.616 0.559 RESID 604 (N): CB 38.207 38.207 37.473 0.734 RESID 604 (N): H 8.680 8.680 8.556 0.124 RESID 605 (V): N 121.572 121.572 120.171 1.401 RESID 605 (V): HA 4.288 4.288 4.220 0.068 RESID 605 (V): C 176.336 176.336 174.987 1.349 RESID 605 (V): CA 62.139 62.139 61.341 0.798 RESID 605 (V): CB 34.436 34.436 33.398 1.038 RESID 605 (V): H 7.908 7.908 7.836 0.072 RESID 606 (V): N 133.223 133.223 128.768 4.455 RESID 606 (V): HA 4.627 4.627 4.805 -0.178 RESID 606 (V): C 174.704 174.704 175.856 -1.152 RESID 606 (V): CA 61.787 61.787 61.523 0.264 RESID 606 (V): CB 32.211 32.211 31.984 0.227 RESID 606 (V): H 9.418 9.418 8.753 0.665 RESID 607 (S): N 120.743 120.743 123.100 -2.357 RESID 607 (S): HA 5.365 5.365 5.250 0.115 RESID 607 (S): C 171.934 171.934 172.524 -0.590 RESID 607 (S): CA 56.958 56.958 57.280 -0.322 RESID 607 (S): CB 66.469 66.469 65.760 0.709 RESID 607 (S): H 9.123 9.123 8.882 0.241 RESID 608 (V): N 121.138 121.138 124.384 -3.246 RESID 608 (V): HA 4.780 4.780 4.761 0.019 RESID 608 (V): C 173.903 173.903 174.863 -0.960 RESID 608 (V): CA 57.399 57.399 59.827 -2.428 RESID 608 (V): CB 33.962 33.962 33.066 0.896 RESID 608 (V): H 9.144 9.144 8.816 0.328 RESID 609 (N): N 128.266 128.266 127.059 1.207 RESID 609 (N): HA 4.265 4.265 4.316 -0.051 RESID 609 (N): C 175.296 175.296 174.750 0.546 RESID 609 (N): CA 54.008 54.008 54.389 -0.381 RESID 609 (N): CB 35.921 35.921 36.428 -0.507 RESID 609 (N): H 9.783 9.783 9.207 0.576 RESID 610 (K): N 107.513 107.513 113.222 -5.709 RESID 610 (K): HA 3.648 3.648 3.928 -0.280 RESID 610 (K): C 175.617 175.617 175.598 0.019 RESID 610 (K): CA 58.403 58.403 58.508 -0.105 RESID 610 (K): CB 30.521 30.521 32.050 -1.529 RESID 610 (K): H 8.302 8.302 8.276 0.026 RESID 611 (E): N 125.401 125.401 121.686 3.715 RESID 611 (E): HA 4.799 4.799 4.535 0.264 RESID 611 (E): CA 52.906 52.906 54.353 -1.447 RESID 611 (E): H 8.565 8.565 7.558 1.007 RESID 612 (P): HA 4.686 4.686 4.621 0.065 RESID 612 (P): C 177.464 177.464 176.113 1.351 RESID 612 (P): CA 62.663 62.663 62.510 0.153 RESID 612 (P): CB 32.151 32.151 32.080 0.071 RESID 613 (V): N 124.842 124.842 124.022 0.820 RESID 613 (V): HA 4.284 4.284 4.131 0.153 RESID 613 (V): C 176.520 176.520 176.196 0.324 RESID 613 (V): CA 62.290 62.290 62.433 -0.143 RESID 613 (V): CB 32.203 32.203 31.979 0.224 RESID 613 (V): H 9.226 9.226 8.497 0.729 RESID 614 (A): N 132.511 132.511 131.980 0.531 RESID 614 (A): HA 4.337 4.337 4.356 -0.019 RESID 614 (A): C 178.395 178.395 177.311 1.084 RESID 614 (A): CA 54.022 54.022 53.684 0.338 RESID 614 (A): CB 19.663 19.663 20.055 -0.392 RESID 614 (A): H 8.910 8.910 8.998 -0.088 RESID 615 (E): N 115.091 115.091 116.787 -1.696 RESID 615 (E): HA 4.873 4.873 4.828 0.045 RESID 615 (E): CA 53.488 53.488 53.455 0.033 RESID 615 (E): H 6.869 6.869 7.861 -0.992 RESID 616 (P): HA 5.644 5.644 5.269 0.375 RESID 616 (P): C 177.124 177.124 176.514 0.610 RESID 616 (P): CA 62.038 62.038 61.988 0.050 RESID 616 (P): CB 33.662 33.662 32.695 0.967 RESID 617 (D): N 114.361 114.361 116.959 -2.598 RESID 617 (D): HA 3.885 3.885 4.350 -0.465 RESID 617 (D): C 174.982 174.982 175.810 -0.828 RESID 617 (D): CA 54.875 54.875 55.511 -0.636 RESID 617 (D): CB 37.661 37.661 39.743 -2.082 RESID 617 (D): H 9.745 9.745 8.721 1.024 RESID 618 (I): N 121.057 121.057 120.832 0.225 RESID 618 (I): HA 4.039 4.039 4.055 -0.016 RESID 618 (I): C 175.857 175.857 175.348 0.509 RESID 618 (I): CA 62.841 62.841 61.226 1.615 RESID 618 (I): CB 36.496 36.496 37.432 -0.937 RESID 618 (I): H 8.754 8.754 7.713 1.041 RESID 619 (M): N 125.664 125.664 126.848 -1.184 RESID 619 (M): HA 4.604 4.604 4.263 0.341 RESID 619 (M): C 174.825 174.825 175.774 -0.949 RESID 619 (M): CA 55.006 55.006 55.426 -0.420 RESID 619 (M): CB 31.457 31.457 30.564 0.893 RESID 619 (M): H 8.077 8.077 8.242 -0.165 RESID 620 (A): N 122.929 122.929 129.845 -6.916 RESID 620 (A): HA 4.895 4.895 4.753 0.142 RESID 620 (A): C 177.945 177.945 177.650 0.295 RESID 620 (A): CA 50.023 50.023 50.458 -0.435 RESID 620 (A): CB 23.030 23.030 21.705 1.325 RESID 620 (A): H 8.386 8.386 8.501 -0.115 RESID 621 (T): N 111.051 111.051 115.023 -3.972 RESID 621 (T): HA 4.046 4.046 4.088 -0.042 RESID 621 (T): C 176.366 176.366 174.754 1.612 RESID 621 (T): CA 64.526 64.526 65.520 -0.994 RESID 621 (T): CB 68.423 68.423 69.069 -0.646 RESID 621 (T): H 9.176 9.176 8.352 0.824 RESID 622 (N): N 117.402 117.402 118.143 -0.741 RESID 622 (N): HA 5.034 5.034 4.969 0.065 RESID 622 (N): C 173.258 173.258 174.339 -1.081 RESID 622 (N): CA 51.163 51.163 51.842 -0.679 RESID 622 (N): CB 37.038 37.038 38.788 -1.750 RESID 622 (N): H 7.970 7.970 8.274 -0.304 RESID 623 (G): N 102.697 102.697 105.629 -2.932 RESID 623 (G): C 169.960 169.960 171.991 -2.031 RESID 623 (G): CA 46.700 46.700 45.040 1.660 RESID 623 (G): H 6.916 6.916 7.288 -0.372 RESID 624 (V): N 120.074 120.074 115.058 5.016 RESID 624 (V): HA 4.882 4.882 5.307 -0.425 RESID 624 (V): C 170.860 170.860 174.587 -3.727 RESID 624 (V): CA 58.597 58.597 58.405 0.192 RESID 624 (V): CB 34.915 34.915 35.239 -0.324 RESID 624 (V): H 8.474 8.474 8.480 -0.006 RESID 625 (V): N 127.537 127.537 120.233 7.304 RESID 625 (V): HA 4.641 4.641 4.566 0.075 RESID 625 (V): C 172.913 172.913 174.930 -2.017 RESID 625 (V): CA 60.474 60.474 60.640 -0.166 RESID 625 (V): CB 34.138 34.138 33.482 0.656 RESID 625 (V): H 9.093 9.093 7.651 1.442 RESID 626 (H): N 124.236 124.236 126.744 -2.508 RESID 626 (H): HA 5.499 5.499 4.909 0.590 RESID 626 (H): C 175.690 175.690 175.672 0.018 RESID 626 (H): CA 53.204 53.204 53.377 -0.173 RESID 626 (H): CB 34.315 34.315 28.888 5.427 RESID 626 (H): H 8.732 8.732 8.687 0.045 RESID 627 (V): N 124.683 124.683 126.860 -2.177 RESID 627 (V): HA 4.493 4.493 4.127 0.366 RESID 627 (V): C 176.380 176.380 175.826 0.554 RESID 627 (V): CA 64.757 64.757 64.052 0.705 RESID 627 (V): CB 32.888 32.888 31.941 0.947 RESID 627 (V): H 8.827 8.827 8.619 0.208 RESID 628 (I): N 121.094 121.094 120.716 0.378 RESID 628 (I): HA 5.143 5.143 4.917 0.226 RESID 628 (I): C 175.099 175.099 176.314 -1.215 RESID 628 (I): CA 60.255 60.255 59.151 1.104 RESID 628 (I): CB 42.613 42.613 41.447 1.166 RESID 628 (I): H 8.650 8.650 8.849 -0.199 RESID 629 (T): N 108.406 108.406 113.002 -4.596 RESID 629 (T): HA 4.666 4.666 4.414 0.252 RESID 629 (T): C 173.079 173.079 174.336 -1.257 RESID 629 (T): CA 61.373 61.373 62.892 -1.519 RESID 629 (T): CB 68.776 68.776 69.436 -0.660 RESID 629 (T): H 9.359 9.359 8.279 1.080 RESID 630 (N): N 117.726 117.726 116.985 0.741 RESID 630 (N): HA 4.820 4.820 4.795 0.025 RESID 630 (N): C 172.152 172.152 173.215 -1.063 RESID 630 (N): CA 52.538 52.538 51.951 0.587 RESID 630 (N): CB 43.071 43.071 41.328 1.743 RESID 630 (N): H 7.404 7.404 7.679 -0.275 RESID 631 (V): N 118.213 118.213 120.192 -1.979 RESID 631 (V): HA 3.988 3.988 4.238 -0.250 RESID 631 (V): C 176.686 176.686 175.697 0.989 RESID 631 (V): CA 62.358 62.358 61.380 0.978 RESID 631 (V): CB 32.611 32.611 32.530 0.081 RESID 631 (V): H 8.137 8.137 8.294 -0.157 RESID 632 (L): N 132.179 132.179 128.682 3.497 RESID 632 (L): HA 4.209 4.209 4.237 -0.028 RESID 632 (L): C 175.569 175.569 175.800 -0.231 RESID 632 (L): CA 55.215 55.215 54.616 0.599 RESID 632 (L): CB 41.473 41.473 41.315 0.158 RESID 632 (L): H 10.917 10.917 8.336 2.581 RESID 633 (Q): N 115.538 115.538 124.893 -9.355 RESID 633 (Q): HA 4.781 4.781 4.715 0.066 RESID 633 (Q): CA 52.392 52.392 52.499 -0.107 RESID 633 (Q): H 7.765 7.765 8.342 -0.577 N HA C CA CB H RESID 503 (G): 1.378 ----- -0.336 0.409 ----- 0.014 RESID 504 (T): -6.389 0.101 -0.077 0.562 2.933 0.801 RESID 505 (V): 2.319 -0.404 -0.522 1.292 0.257 1.036 RESID 506 (M): -4.631 0.243 -0.128 -1.426 -0.403 -1.179 RESID 507 (D): 0.238 -0.136 1.191 0.547 -0.318 -0.119 RESID 508 (V): 1.274 -0.144 0.912 -0.415 -0.232 0.433 RESID 509 (L): -1.291 -0.302 -0.721 -0.463 0.536 -0.169 RESID 510 (K): -3.403 -0.254 -0.374 0.476 0.148 0.280 RESID 511 (G): -1.330 ----- -1.361 0.439 ----- -0.224 RESID 512 (D): 0.755 0.312 ----- 0.212 0.770 -0.303 RESID 513 (N): ----- -0.056 0.205 0.939 -0.614 ----- RESID 514 (R): -0.216 -0.028 -2.348 -0.324 0.578 0.424 RESID 515 (F): -5.803 1.104 -1.398 -1.512 0.568 -1.273 RESID 516 (S): 0.834 -0.101 2.374 0.766 -0.637 -0.454 RESID 517 (M): 3.423 -0.127 -0.041 1.275 -0.589 1.806 RESID 518 (L): 2.619 -0.222 0.030 0.098 -0.339 1.155 RESID 519 (V): -0.657 -0.210 0.284 0.925 0.444 0.613 RESID 520 (A): 0.215 0.229 1.503 -0.128 -0.093 -0.253 RESID 521 (A): 1.319 0.074 -0.966 -0.068 -0.423 0.882 RESID 522 (I): 1.035 -0.230 0.112 0.314 0.759 0.553 RESID 523 (Q): -1.010 0.012 1.495 -0.069 -1.254 -0.734 RESID 524 (S): 2.916 -0.076 -0.077 1.130 -0.080 0.376 RESID 525 (A): -2.164 0.065 -1.008 -0.428 0.477 0.518 RESID 526 (G): -0.147 ----- 1.495 1.284 ----- 0.233 RESID 527 (L): -0.080 -0.246 -1.477 1.012 3.244 -0.069 RESID 528 (T): 3.666 -0.412 0.503 0.686 -0.050 -0.601 RESID 529 (E): -0.878 -0.149 1.370 1.349 -0.540 -0.269 RESID 530 (T): -0.767 -0.333 -0.109 1.449 0.199 0.248 RESID 531 (L): -0.374 -0.034 -0.557 1.167 2.320 -0.462 RESID 532 (N): 1.379 0.366 -0.347 -1.523 1.186 0.387 RESID 533 (R): -2.217 0.168 -0.128 -0.324 1.797 -0.105 RESID 534 (E): -2.671 -0.101 0.261 0.863 -0.538 0.008 RESID 535 (G): 1.059 ----- -1.627 -0.302 ----- -0.626 RESID 536 (V): -4.042 -0.343 -0.621 -0.394 0.517 -0.657 RESID 537 (Y): -3.856 0.324 1.252 -0.019 0.237 -0.693 RESID 538 (T): -2.951 0.410 0.466 0.271 1.541 -0.612 RESID 539 (V): -0.244 -0.042 -0.334 0.406 1.267 0.504 RESID 540 (F): 1.546 0.229 -1.630 1.243 -1.342 0.260 RESID 541 (A): -3.342 -0.201 ----- -0.039 3.887 0.392 RESID 542 (P): ----- -0.563 0.357 -1.122 -0.332 ----- RESID 543 (T): -3.047 -0.066 0.076 0.422 1.461 -0.606 RESID 544 (N): -0.032 0.100 0.646 -0.431 -1.349 0.090 RESID 545 (E): -0.132 ----- 0.249 0.813 0.296 -0.588 RESID 546 (A): -0.277 -0.017 0.942 0.235 1.409 0.067 RESID 547 (F): -1.248 -0.302 2.049 0.637 1.023 -0.039 RESID 548 (R): -0.915 -0.201 -0.919 1.608 -0.281 0.466 RESID 549 (A): -2.872 0.058 0.450 -0.531 -0.239 -0.391 RESID 550 (L): -1.776 0.169 ----- 0.071 0.417 -0.441 RESID 551 (P): ----- 0.009 ----- 0.520 -0.226 ----- RESID 552 (P): ----- -0.052 ----- 0.513 1.323 ----- RESID 553 (R): ----- ----- 0.694 -0.496 -0.233 ----- RESID 554 (E): 1.730 0.275 -0.649 -1.210 0.777 -0.424 RESID 555 (R): 0.877 -0.202 -0.811 0.853 0.505 -0.005 RESID 556 (S): -3.597 -0.091 1.540 -0.150 0.002 0.269 RESID 557 (R): 0.885 -0.121 -0.779 0.253 0.282 0.299 RESID 558 (L): -4.005 -0.062 -1.506 -0.001 0.419 -0.022 RESID 559 (L): -4.641 -0.180 0.862 0.672 -0.265 -0.630 RESID 560 (G): -1.913 ----- -0.458 0.744 ----- 0.064 RESID 561 (D): 0.162 0.073 -0.779 -0.743 -1.054 -0.139 RESID 562 (A): -1.312 -0.112 1.047 0.926 -0.243 -0.200 RESID 563 (K): -0.502 0.013 0.454 0.325 -0.092 -0.377 RESID 564 (E): 1.093 0.201 0.460 -0.700 -0.107 -0.901 RESID 565 (L): 0.562 0.114 -0.207 0.080 -0.087 0.923 RESID 566 (A): -0.441 -0.103 -0.249 1.122 -0.234 -0.204 RESID 567 (N): -0.350 -0.266 -0.299 1.693 -0.268 -0.089 RESID 568 (I): -2.530 0.055 1.658 -0.191 -0.392 -0.135 RESID 569 (L): 2.126 -0.120 0.854 1.908 1.478 0.710 RESID 570 (K): -1.665 -0.180 -0.504 2.080 -0.073 0.747 RESID 571 (Y): 2.114 0.126 -4.642 -0.289 -0.256 -0.430 RESID 572 (H): -8.087 -0.350 -0.014 0.344 -2.094 -0.122 RESID 573 (I): -1.092 0.255 0.699 -0.191 -0.305 0.001 RESID 574 (G): -0.787 ----- -0.276 0.025 ----- 1.122 RESID 575 (D): -0.649 0.176 -0.832 -1.631 -0.869 -0.173 RESID 576 (E): -0.142 0.048 0.648 -0.170 1.562 -0.420 RESID 577 (I): -0.642 -1.085 -0.860 1.047 0.124 -0.044 RESID 578 (L): 0.899 -0.036 -0.738 0.313 -0.293 -0.432 RESID 579 (V): -3.825 -0.071 1.852 -0.638 -0.242 -0.469 RESID 580 (S): 2.528 -0.340 0.723 1.035 -0.857 1.163 RESID 581 (G): 0.093 ----- 0.544 0.792 ----- 0.358 RESID 582 (G): -0.149 ----- 0.144 -0.830 ----- 0.613 RESID 583 (I): -0.110 -0.258 -0.739 0.626 0.360 0.044 RESID 584 (G): 4.195 ----- -1.719 0.717 ----- -0.373 RESID 585 (A): 2.175 0.450 1.896 0.400 1.492 -0.066 RESID 586 (L): -0.267 -0.069 0.587 1.692 -1.869 -0.150 RESID 587 (V): 2.781 -0.117 -0.407 0.480 -0.233 0.186 RESID 588 (R): -0.679 0.616 -0.578 -0.976 -0.038 0.023 RESID 589 (L): 0.171 0.017 -0.500 0.025 2.290 -0.262 RESID 590 (K): 1.756 -0.597 -1.978 1.897 -0.176 0.894 RESID 591 (S): 3.904 0.634 2.855 1.505 1.099 -0.887 RESID 592 (L): 0.819 0.092 -0.079 -0.313 0.042 0.766 RESID 593 (Q): 3.993 ----- -0.977 -0.619 -2.344 -0.162 RESID 594 (G): 1.019 ----- 0.563 0.884 ----- -0.107 RESID 595 (D): -0.179 0.297 2.257 0.594 -1.735 0.767 RESID 596 (K): -1.482 0.431 0.665 0.873 0.816 0.626 RESID 597 (L): -1.741 0.026 -0.539 -0.486 2.616 0.116 RESID 598 (E): -4.803 0.337 -0.383 -0.486 1.512 -0.974 RESID 599 (V): 3.071 0.241 -1.403 -0.932 0.138 1.335 RESID 600 (S): -2.441 0.063 -0.141 0.122 0.725 -0.027 RESID 601 (L): -0.401 0.135 0.687 0.107 0.770 -0.923 RESID 602 (K): 0.448 -0.181 ----- 1.501 1.642 -0.543 RESID 603 (N): ----- -0.075 -0.289 0.682 -0.332 ----- RESID 604 (N): -0.130 -0.082 -0.088 0.559 0.734 0.124 RESID 605 (V): 1.401 0.068 1.349 0.798 1.038 0.072 RESID 606 (V): 4.455 -0.178 -1.152 0.264 0.227 0.665 RESID 607 (S): -2.357 0.115 -0.590 -0.322 0.709 0.241 RESID 608 (V): -3.246 0.019 -0.960 -2.428 0.896 0.328 RESID 609 (N): 1.207 -0.051 0.546 -0.381 -0.507 0.576 RESID 610 (K): -5.709 -0.280 0.019 -0.105 -1.529 0.026 RESID 611 (E): 3.715 0.264 ----- -1.447 ----- 1.007 RESID 612 (P): ----- 0.065 1.351 0.153 0.071 ----- RESID 613 (V): 0.820 0.153 0.324 -0.143 0.224 0.729 RESID 614 (A): 0.531 -0.019 1.084 0.338 -0.392 -0.088 RESID 615 (E): -1.696 0.045 ----- 0.033 ----- -0.992 RESID 616 (P): ----- 0.375 0.610 0.050 0.967 ----- RESID 617 (D): -2.598 -0.465 -0.828 -0.636 -2.082 1.024 RESID 618 (I): 0.225 -0.016 0.509 1.615 -0.937 1.041 RESID 619 (M): -1.184 0.341 -0.949 -0.420 0.893 -0.165 RESID 620 (A): -6.916 0.142 0.295 -0.435 1.325 -0.115 RESID 621 (T): -3.972 -0.042 1.612 -0.994 -0.646 0.824 RESID 622 (N): -0.741 0.065 -1.081 -0.679 -1.750 -0.304 RESID 623 (G): -2.932 ----- -2.031 1.660 ----- -0.372 RESID 624 (V): 5.016 -0.425 -3.727 0.192 -0.324 -0.006 RESID 625 (V): 7.304 0.075 -2.017 -0.166 0.656 1.442 RESID 626 (H): -2.508 0.590 0.018 -0.173 5.427 0.045 RESID 627 (V): -2.177 0.366 0.554 0.705 0.947 0.208 RESID 628 (I): 0.378 0.226 -1.215 1.104 1.166 -0.199 RESID 629 (T): -4.596 0.252 -1.257 -1.519 -0.660 1.080 RESID 630 (N): 0.741 0.025 -1.063 0.587 1.743 -0.275 RESID 631 (V): -1.979 -0.250 0.989 0.978 0.081 -0.157 RESID 632 (L): 3.497 -0.028 -0.231 0.599 0.158 2.581 RESID 633 (Q): -9.355 0.066 ----- -0.107 ----- -0.577 DATA CS_STAT_INFO N RMS: 2.751 ppm Count: 123 Average Difference: 0.542 +/- 2.708 ppm DATA CS_STAT_INFO HA RMS: 0.308 ppm Count: 136 Average Difference: -0.006 +/- 0.309 ppm DATA CS_STAT_INFO C RMS: 1.143 ppm Count: 123 Average Difference: 0.065 +/- 1.146 ppm DATA CS_STAT_INFO CA RMS: 0.861 ppm Count: 132 Average Difference: -0.221 +/- 0.836 ppm DATA CS_STAT_INFO CB RMS: 1.195 ppm Count: 118 Average Difference: -0.266 +/- 1.170 ppm DATA CS_STAT_INFO HN RMS: 0.631 ppm Count: 123 Average Difference: -0.088 +/- 0.628 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 502 (M): C 175.880 175.880 175.883 -0.003 RESID 502 (M): CA 55.950 55.950 55.164 0.785 RESID 502 (M): CB 34.203 34.203 33.124 1.079 RESID 503 (G): N 111.090 111.090 106.972 4.118 RESID 503 (G): C 174.009 174.009 172.903 1.106 RESID 503 (G): CA 44.477 44.477 44.994 -0.517 RESID 503 (G): H 8.375 8.375 7.801 0.574 RESID 504 (T): N 111.543 111.543 113.582 -2.039 RESID 504 (T): HA 4.437 4.437 4.503 -0.066 RESID 504 (T): C 176.361 176.361 175.586 0.775 RESID 504 (T): CA 61.972 61.972 60.589 1.383 RESID 504 (T): CB 73.041 73.041 70.914 2.127 RESID 504 (T): H 9.227 9.227 7.914 1.313 RESID 505 (V): N 118.236 118.236 121.915 -3.679 RESID 505 (V): HA 3.253 3.253 3.740 -0.487 RESID 505 (V): C 177.287 177.287 176.966 0.321 RESID 505 (V): CA 67.124 67.124 66.359 0.765 RESID 505 (V): CB 31.497 31.497 31.859 -0.362 RESID 505 (V): H 9.896 9.896 9.395 0.501 RESID 506 (M): N 114.146 114.146 114.751 -0.605 RESID 506 (M): HA 4.358 4.358 4.365 -0.007 RESID 506 (M): C 178.126 178.126 177.614 0.512 RESID 506 (M): CA 56.050 56.050 57.366 -1.316 RESID 506 (M): CB 30.608 30.608 31.569 -0.961 RESID 506 (M): H 6.970 6.970 7.788 -0.818 RESID 507 (D): N 120.413 120.413 121.259 -0.846 RESID 507 (D): HA 4.253 4.253 4.427 -0.174 RESID 507 (D): C 179.824 179.824 178.412 1.412 RESID 507 (D): CA 58.147 58.147 57.530 0.617 RESID 507 (D): CB 40.478 40.478 40.946 -0.468 RESID 507 (D): H 7.433 7.433 7.639 -0.206 RESID 508 (V): N 121.366 121.366 119.637 1.729 RESID 508 (V): HA 3.565 3.565 3.769 -0.204 RESID 508 (V): C 179.112 179.112 178.801 0.311 RESID 508 (V): CA 66.149 66.149 66.252 -0.103 RESID 508 (V): CB 31.570 31.570 31.410 0.160 RESID 508 (V): H 8.157 8.157 7.844 0.313 RESID 509 (L): N 117.252 117.252 120.502 -3.250 RESID 509 (L): HA 4.022 4.022 4.403 -0.381 RESID 509 (L): C 179.092 179.092 179.518 -0.426 RESID 509 (L): CA 57.344 57.344 58.523 -1.179 RESID 509 (L): CB 41.922 41.922 41.094 0.828 RESID 509 (L): H 7.859 7.859 7.682 0.177 RESID 510 (K): N 114.815 114.815 118.615 -3.800 RESID 510 (K): HA 3.954 3.954 4.145 -0.191 RESID 510 (K): C 178.026 178.026 177.877 0.149 RESID 510 (K): CA 59.144 59.144 58.362 0.782 RESID 510 (K): CB 32.697 32.697 32.418 0.279 RESID 510 (K): H 8.376 8.376 8.245 0.131 RESID 511 (G): N 104.635 104.635 105.310 -0.675 RESID 511 (G): C 172.558 172.558 173.691 -1.133 RESID 511 (G): CA 45.505 45.505 44.368 1.137 RESID 511 (G): H 7.593 7.593 7.635 -0.042 RESID 512 (D): N 120.111 120.111 119.577 0.534 RESID 512 (D): HA 4.995 4.995 4.752 0.243 RESID 512 (D): CA 52.583 52.583 52.373 0.210 RESID 512 (D): CB 43.957 43.957 43.579 0.378 RESID 512 (D): H 7.065 7.065 7.608 -0.543 RESID 513 (N): HA 4.448 4.448 4.540 -0.092 RESID 513 (N): C 176.736 176.736 176.392 0.344 RESID 513 (N): CA 55.892 55.892 55.549 0.343 RESID 513 (N): CB 38.085 38.085 38.544 -0.459 RESID 514 (R): N 118.917 118.917 119.021 -0.104 RESID 514 (R): HA 4.169 4.169 4.108 0.061 RESID 514 (R): C 176.145 176.145 178.474 -2.329 RESID 514 (R): CA 58.062 58.062 58.717 -0.655 RESID 514 (R): CB 30.666 30.666 30.090 0.576 RESID 514 (R): H 8.581 8.581 8.194 0.387 RESID 515 (F): N 113.226 113.226 118.633 -5.407 RESID 515 (F): HA 5.779 5.779 4.622 1.157 RESID 515 (F): C 176.587 176.587 177.964 -1.377 RESID 515 (F): CA 56.064 56.064 57.181 -1.117 RESID 515 (F): CB 38.571 38.571 37.647 0.924 RESID 515 (F): H 7.600 7.600 9.102 -1.502 RESID 516 (S): N 116.620 116.620 115.888 0.732 RESID 516 (S): HA 4.049 4.049 4.180 -0.131 RESID 516 (S): C 178.564 178.564 176.324 2.240 RESID 516 (S): CA 62.683 62.683 61.461 1.222 RESID 516 (S): CB 62.150 62.150 62.686 -0.536 RESID 516 (S): H 7.532 7.532 7.821 -0.289 RESID 517 (M): N 124.356 124.356 119.572 4.784 RESID 517 (M): HA 3.991 3.991 4.085 -0.094 RESID 517 (M): C 178.066 178.066 177.883 0.183 RESID 517 (M): CA 59.462 59.462 58.435 1.027 RESID 517 (M): CB 31.596 31.596 32.305 -0.709 RESID 517 (M): H 9.291 9.291 7.610 1.681 RESID 518 (L): N 123.835 123.835 121.116 2.719 RESID 518 (L): HA 3.921 3.921 4.171 -0.250 RESID 518 (L): C 178.217 178.217 178.143 0.074 RESID 518 (L): CA 58.140 58.140 57.884 0.256 RESID 518 (L): CB 41.332 41.332 41.361 -0.029 RESID 518 (L): H 8.615 8.615 7.513 1.102 RESID 519 (V): N 118.876 118.876 119.802 -0.926 RESID 519 (V): HA 3.305 3.305 3.559 -0.254 RESID 519 (V): C 178.174 178.174 177.625 0.549 RESID 519 (V): CA 67.850 67.850 67.065 0.785 RESID 519 (V): CB 31.701 31.701 30.731 0.970 RESID 519 (V): H 9.059 9.059 8.061 0.998 RESID 520 (A): N 122.184 122.184 122.568 -0.384 RESID 520 (A): HA 4.156 4.156 3.927 0.229 RESID 520 (A): C 180.310 180.310 178.861 1.449 RESID 520 (A): CA 55.066 55.066 55.258 -0.191 RESID 520 (A): CB 17.806 17.806 17.820 -0.014 RESID 520 (A): H 7.482 7.482 7.662 -0.180 RESID 521 (A): N 123.379 123.379 122.145 1.234 RESID 521 (A): HA 4.102 4.102 4.028 0.074 RESID 521 (A): C 178.705 178.705 179.604 -0.899 RESID 521 (A): CA 54.908 54.908 54.984 -0.076 RESID 521 (A): CB 17.871 17.871 18.291 -0.420 RESID 521 (A): H 8.286 8.286 7.515 0.771 RESID 522 (I): N 120.263 120.263 119.242 1.021 RESID 522 (I): HA 3.304 3.304 3.515 -0.211 RESID 522 (I): C 178.025 178.025 178.104 -0.079 RESID 522 (I): CA 65.979 65.979 65.377 0.602 RESID 522 (I): CB 38.367 38.367 37.619 0.748 RESID 522 (I): H 8.900 8.900 8.582 0.318 RESID 523 (Q): N 118.959 118.959 120.126 -1.167 RESID 523 (Q): HA 4.188 4.188 3.980 0.208 RESID 523 (Q): C 180.253 180.253 178.601 1.652 RESID 523 (Q): CA 58.593 58.593 59.051 -0.458 RESID 523 (Q): CB 27.632 27.632 28.789 -1.157 RESID 523 (Q): H 7.898 7.898 8.510 -0.612 RESID 524 (S): N 118.150 118.150 115.940 2.210 RESID 524 (S): HA 4.188 4.188 4.211 -0.023 RESID 524 (S): C 175.635 175.635 176.183 -0.548 RESID 524 (S): CA 61.732 61.732 60.958 0.774 RESID 524 (S): CB 63.140 63.140 63.187 -0.047 RESID 524 (S): H 8.405 8.405 8.082 0.323 RESID 525 (A): N 119.360 119.360 121.924 -2.564 RESID 525 (A): HA 4.368 4.368 4.353 0.015 RESID 525 (A): C 176.960 176.960 177.964 -1.004 RESID 525 (A): CA 52.156 52.156 52.425 -0.269 RESID 525 (A): CB 19.947 19.947 19.403 0.544 RESID 525 (A): H 8.277 8.277 8.060 0.217 RESID 526 (G): N 105.968 105.968 106.579 -0.611 RESID 526 (G): C 176.602 176.602 175.113 1.489 RESID 526 (G): CA 46.475 46.475 45.218 1.257 RESID 526 (G): H 7.789 7.789 7.879 -0.090 RESID 527 (L): N 118.466 118.466 118.123 0.343 RESID 527 (L): HA 4.453 4.453 4.666 -0.213 RESID 527 (L): C 175.805 175.805 177.095 -1.290 RESID 527 (L): CA 54.816 54.816 53.573 1.243 RESID 527 (L): CB 45.181 45.181 41.428 3.753 RESID 527 (L): H 8.088 8.088 7.877 0.211 RESID 528 (T): N 118.037 118.037 115.801 2.236 RESID 528 (T): HA 3.539 3.539 3.975 -0.436 RESID 528 (T): C 175.526 175.526 175.951 -0.425 RESID 528 (T): CA 66.828 66.828 66.493 0.335 RESID 528 (T): CB 68.754 68.754 68.520 0.234 RESID 528 (T): H 7.593 7.593 8.119 -0.526 RESID 529 (E): N 117.711 117.711 120.321 -2.610 RESID 529 (E): HA 3.972 3.972 4.145 -0.173 RESID 529 (E): C 179.395 179.395 177.841 1.554 RESID 529 (E): CA 59.788 59.788 59.088 0.700 RESID 529 (E): CB 28.458 28.458 29.027 -0.569 RESID 529 (E): H 8.304 8.304 8.727 -0.423 RESID 530 (T): N 116.155 116.155 115.597 0.558 RESID 530 (T): HA 3.756 3.756 4.051 -0.295 RESID 530 (T): C 175.838 175.838 175.563 0.275 RESID 530 (T): CA 67.156 67.156 66.277 0.879 RESID 530 (T): CB 69.159 69.159 68.872 0.287 RESID 530 (T): H 7.692 7.692 7.468 0.224 RESID 531 (L): N 116.655 116.655 117.167 -0.512 RESID 531 (L): HA 3.921 3.921 3.996 -0.075 RESID 531 (L): C 176.177 176.177 176.621 -0.444 RESID 531 (L): CA 55.553 55.553 54.438 1.115 RESID 531 (L): CB 41.533 41.533 40.534 0.999 RESID 531 (L): H 7.103 7.103 7.550 -0.447 RESID 532 (N): N 118.711 118.711 118.925 -0.214 RESID 532 (N): HA 4.976 4.976 4.642 0.334 RESID 532 (N): C 174.819 174.819 175.777 -0.958 RESID 532 (N): CA 52.121 52.121 54.279 -2.158 RESID 532 (N): CB 40.989 40.989 39.525 1.464 RESID 532 (N): H 7.735 7.735 7.484 0.251 RESID 533 (R): N 119.777 119.777 121.458 -1.681 RESID 533 (R): HA 4.529 4.529 4.302 0.227 RESID 533 (R): C 175.340 175.340 175.741 -0.401 RESID 533 (R): CA 55.624 55.624 55.941 -0.318 RESID 533 (R): CB 32.805 32.805 31.271 1.534 RESID 533 (R): H 7.287 7.287 7.574 -0.287 RESID 534 (E): N 120.198 120.198 123.341 -3.143 RESID 534 (E): HA 4.235 4.235 4.352 -0.117 RESID 534 (E): C 176.305 176.305 175.772 0.533 RESID 534 (E): CA 57.738 57.738 56.266 1.472 RESID 534 (E): CB 29.694 29.694 30.252 -0.558 RESID 534 (E): H 8.517 8.517 8.586 -0.069 RESID 535 (G): N 111.018 111.018 109.855 1.163 RESID 535 (G): C 170.570 170.570 172.091 -1.521 RESID 535 (G): CA 44.825 44.825 45.106 -0.281 RESID 535 (G): H 7.955 7.955 8.527 -0.572 RESID 536 (V): N 114.867 114.867 117.761 -2.894 RESID 536 (V): HA 4.128 4.128 4.599 -0.471 RESID 536 (V): C 173.020 173.020 173.840 -0.820 RESID 536 (V): CA 59.407 59.407 60.077 -0.670 RESID 536 (V): CB 33.682 33.682 33.830 -0.148 RESID 536 (V): H 7.198 7.198 7.669 -0.471 RESID 537 (Y): N 117.363 117.363 122.705 -5.342 RESID 537 (Y): HA 5.199 5.199 5.049 0.150 RESID 537 (Y): C 176.278 176.278 174.738 1.540 RESID 537 (Y): CA 56.770 56.770 57.322 -0.552 RESID 537 (Y): CB 42.544 42.544 42.830 -0.286 RESID 537 (Y): H 7.507 7.507 8.472 -0.965 RESID 538 (T): N 117.120 117.120 119.120 -2.000 RESID 538 (T): HA 4.781 4.781 4.922 -0.141 RESID 538 (T): C 173.406 173.406 173.094 0.312 RESID 538 (T): CA 62.197 62.197 62.044 0.153 RESID 538 (T): CB 70.922 70.922 69.791 1.131 RESID 538 (T): H 7.906 7.906 9.265 -1.359 RESID 539 (V): N 126.768 126.768 126.876 -0.108 RESID 539 (V): HA 4.603 4.603 4.833 -0.230 RESID 539 (V): C 174.038 174.038 174.548 -0.510 RESID 539 (V): CA 61.168 61.168 60.629 0.539 RESID 539 (V): CB 33.995 33.995 33.837 0.159 RESID 539 (V): H 9.154 9.154 8.691 0.463 RESID 540 (F): N 128.517 128.517 126.990 1.527 RESID 540 (F): HA 5.331 5.331 5.207 0.124 RESID 540 (F): C 173.429 173.429 175.302 -1.873 RESID 540 (F): CA 57.682 57.682 56.567 1.115 RESID 540 (F): CB 38.449 38.449 39.509 -1.060 RESID 540 (F): H 9.087 9.087 9.034 0.053 RESID 541 (A): N 125.981 125.981 129.499 -3.518 RESID 541 (A): HA 4.583 4.583 4.719 -0.136 RESID 541 (A): CA 48.996 48.996 49.083 -0.087 RESID 541 (A): CB 23.007 23.007 19.198 3.809 RESID 541 (A): H 8.666 8.666 8.382 0.284 RESID 542 (P): HA 5.017 5.017 4.909 0.108 RESID 542 (P): C 177.809 177.809 177.238 0.571 RESID 542 (P): CA 61.079 61.079 62.620 -1.542 RESID 542 (P): CB 31.835 31.835 31.642 0.193 RESID 543 (T): N 112.053 112.053 115.087 -3.034 RESID 543 (T): HA 4.464 4.464 4.698 -0.234 RESID 543 (T): C 176.413 176.413 175.825 0.588 RESID 543 (T): CA 60.762 60.762 59.343 1.419 RESID 543 (T): CB 71.542 71.542 71.310 0.232 RESID 543 (T): H 7.731 7.731 8.351 -0.620 RESID 544 (N): N 119.183 119.183 119.496 -0.313 RESID 544 (N): HA 4.700 4.700 4.395 0.305 RESID 544 (N): C 178.324 178.324 177.359 0.965 RESID 544 (N): CA 56.306 56.306 56.974 -0.668 RESID 544 (N): CB 37.206 37.206 38.571 -1.365 RESID 544 (N): H 8.883 8.883 9.063 -0.180 RESID 545 (E): N 118.549 118.549 117.929 0.620 RESID 545 (E): C 178.200 178.200 177.955 0.245 RESID 545 (E): CA 59.936 59.936 58.840 1.096 RESID 545 (E): CB 29.347 29.347 28.940 0.407 RESID 545 (E): H 8.283 8.283 8.306 -0.023 RESID 546 (A): N 122.120 122.120 122.131 -0.011 RESID 546 (A): HA 4.044 4.044 4.261 -0.217 RESID 546 (A): C 180.432 180.432 179.903 0.529 RESID 546 (A): CA 55.069 55.069 54.416 0.653 RESID 546 (A): CB 19.593 19.593 18.749 0.844 RESID 546 (A): H 7.485 7.485 7.704 -0.219 RESID 547 (F): N 115.213 115.213 118.262 -3.049 RESID 547 (F): HA 4.046 4.046 4.266 -0.220 RESID 547 (F): C 179.098 179.098 178.385 0.713 RESID 547 (F): CA 62.105 62.105 61.675 0.430 RESID 547 (F): CB 39.759 39.759 38.694 1.065 RESID 547 (F): H 7.363 7.363 7.665 -0.302 RESID 548 (R): N 118.451 118.451 119.997 -1.546 RESID 548 (R): HA 3.989 3.989 4.043 -0.054 RESID 548 (R): C 176.382 176.382 176.682 -0.300 RESID 548 (R): CA 58.915 58.915 58.521 0.394 RESID 548 (R): CB 30.150 30.150 30.274 -0.124 RESID 548 (R): H 8.266 8.266 8.033 0.233 RESID 549 (A): N 118.978 118.978 120.232 -1.254 RESID 549 (A): HA 4.279 4.279 4.327 -0.048 RESID 549 (A): C 178.745 178.745 177.817 0.928 RESID 549 (A): CA 52.652 52.652 51.877 0.775 RESID 549 (A): CB 18.947 18.947 19.257 -0.310 RESID 549 (A): H 7.416 7.416 7.465 -0.049 RESID 550 (L): N 119.842 119.842 122.693 -2.851 RESID 550 (L): HA 4.531 4.531 4.518 0.013 RESID 550 (L): CA 53.313 53.313 52.799 0.514 RESID 550 (L): CB 42.418 42.418 41.708 0.710 RESID 550 (L): H 7.138 7.138 7.368 -0.230 RESID 551 (P): HA 4.789 4.789 4.733 0.056 RESID 551 (P): CA 61.784 61.784 61.828 -0.043 RESID 551 (P): CB 31.342 31.342 31.263 0.079 RESID 552 (P): HA 4.115 4.115 4.071 0.044 RESID 552 (P): CA 66.346 66.346 66.293 0.053 RESID 552 (P): CB 33.383 33.383 31.846 1.537 RESID 553 (R): C 179.024 179.024 178.621 0.403 RESID 553 (R): CA 59.454 59.454 59.859 -0.405 RESID 553 (R): CB 29.694 29.694 29.441 0.253 RESID 554 (E): N 119.712 119.712 118.431 1.281 RESID 554 (E): HA 4.366 4.366 4.088 0.278 RESID 554 (E): C 178.437 178.437 179.024 -0.587 RESID 554 (E): CA 58.362 58.362 59.170 -0.808 RESID 554 (E): CB 29.727 29.727 28.774 0.953 RESID 554 (E): H 7.526 7.526 7.927 -0.401 RESID 555 (R): N 120.112 120.112 118.785 1.327 RESID 555 (R): HA 3.845 3.845 4.179 -0.334 RESID 555 (R): C 177.902 177.902 178.893 -0.991 RESID 555 (R): CA 60.362 60.362 59.088 1.274 RESID 555 (R): CB 30.295 30.295 29.800 0.495 RESID 555 (R): H 8.452 8.452 8.469 -0.017 RESID 556 (S): N 111.829 111.829 115.623 -3.794 RESID 556 (S): HA 4.138 4.138 4.349 -0.211 RESID 556 (S): C 177.151 177.151 175.921 1.230 RESID 556 (S): CA 61.661 61.661 60.601 1.060 RESID 556 (S): CB 62.874 62.874 63.045 -0.171 RESID 556 (S): H 8.200 8.200 8.176 0.024 RESID 557 (R): N 122.459 122.459 122.256 0.203 RESID 557 (R): HA 4.068 4.068 4.191 -0.123 RESID 557 (R): C 178.190 178.190 178.427 -0.237 RESID 557 (R): CA 59.121 59.121 57.689 1.432 RESID 557 (R): CB 30.508 30.508 29.414 1.094 RESID 557 (R): H 7.589 7.589 7.524 0.065 RESID 558 (L): N 117.826 117.826 120.922 -3.096 RESID 558 (L): HA 4.109 4.109 4.128 -0.019 RESID 558 (L): C 177.217 177.217 177.626 -0.409 RESID 558 (L): CA 57.778 57.778 57.866 -0.088 RESID 558 (L): CB 42.428 42.428 42.163 0.265 RESID 558 (L): H 8.034 8.034 7.933 0.101 RESID 559 (L): N 112.187 112.187 115.779 -3.592 RESID 559 (L): HA 4.211 4.211 4.391 -0.179 RESID 559 (L): C 179.037 179.037 178.008 1.029 RESID 559 (L): CA 56.250 56.250 54.943 1.307 RESID 559 (L): CB 41.186 41.186 41.682 -0.496 RESID 559 (L): H 7.844 7.844 7.859 -0.016 RESID 560 (G): N 104.550 104.550 108.260 -3.710 RESID 560 (G): C 173.292 173.292 174.428 -1.136 RESID 560 (G): CA 45.525 45.525 45.151 0.374 RESID 560 (G): H 7.565 7.565 7.645 -0.080 RESID 561 (D): N 120.720 120.720 122.662 -1.942 RESID 561 (D): HA 4.896 4.896 4.892 0.004 RESID 561 (D): C 174.791 174.791 175.599 -0.808 RESID 561 (D): CA 52.557 52.557 53.501 -0.944 RESID 561 (D): CB 42.146 42.146 42.154 -0.008 RESID 561 (D): H 7.255 7.255 7.913 -0.658 RESID 562 (A): N 126.814 126.814 128.468 -1.654 RESID 562 (A): HA 4.041 4.041 4.010 0.031 RESID 562 (A): C 180.100 180.100 179.180 0.920 RESID 562 (A): CA 55.682 55.682 55.285 0.397 RESID 562 (A): CB 18.903 18.903 18.864 0.039 RESID 562 (A): H 8.674 8.674 8.940 -0.266 RESID 563 (K): N 118.169 118.169 118.749 -0.580 RESID 563 (K): HA 4.157 4.157 4.156 0.001 RESID 563 (K): C 179.513 179.513 178.824 0.689 RESID 563 (K): CA 59.404 59.404 58.997 0.407 RESID 563 (K): CB 31.966 31.966 31.416 0.550 RESID 563 (K): H 8.143 8.143 8.478 -0.335 RESID 564 (E): N 121.540 121.540 119.841 1.699 RESID 564 (E): HA 4.265 4.265 4.109 0.156 RESID 564 (E): C 179.400 179.400 179.030 0.370 RESID 564 (E): CA 58.381 58.381 59.300 -0.919 RESID 564 (E): CB 29.262 29.262 28.986 0.275 RESID 564 (E): H 7.812 7.812 7.572 0.240 RESID 565 (L): N 120.816 120.816 120.193 0.623 RESID 565 (L): HA 4.114 4.114 3.996 0.118 RESID 565 (L): C 178.632 178.632 178.992 -0.360 RESID 565 (L): CA 58.006 58.006 58.014 -0.008 RESID 565 (L): CB 41.401 41.401 41.441 -0.041 RESID 565 (L): H 8.757 8.757 7.695 1.062 RESID 566 (A): N 118.909 118.909 121.583 -2.674 RESID 566 (A): HA 3.916 3.916 3.937 -0.021 RESID 566 (A): C 178.874 178.874 179.531 -0.657 RESID 566 (A): CA 55.967 55.967 55.249 0.717 RESID 566 (A): CB 18.119 18.119 18.314 -0.195 RESID 566 (A): H 8.058 8.058 7.851 0.207 RESID 567 (N): N 115.314 115.314 117.683 -2.369 RESID 567 (N): HA 4.442 4.442 4.443 -0.001 RESID 567 (N): C 176.598 176.598 178.066 -1.468 RESID 567 (N): CA 57.146 57.146 56.250 0.896 RESID 567 (N): CB 39.032 39.032 38.565 0.467 RESID 567 (N): H 7.478 7.478 8.309 -0.831 RESID 568 (I): N 117.111 117.111 119.331 -2.220 RESID 568 (I): HA 3.996 3.996 3.951 0.045 RESID 568 (I): C 179.707 179.707 178.389 1.318 RESID 568 (I): CA 63.604 63.604 63.932 -0.328 RESID 568 (I): CB 37.428 37.428 37.104 0.324 RESID 568 (I): H 8.027 8.027 8.517 -0.490 RESID 569 (L): N 121.388 121.388 121.455 -0.067 RESID 569 (L): HA 4.100 4.100 4.566 -0.466 RESID 569 (L): C 179.729 179.729 179.300 0.429 RESID 569 (L): CA 58.592 58.592 57.790 0.802 RESID 569 (L): CB 41.914 41.914 41.800 0.114 RESID 569 (L): H 8.985 8.985 8.197 0.788 RESID 570 (K): N 116.226 116.226 120.101 -3.875 RESID 570 (K): HA 3.938 3.938 4.008 -0.070 RESID 570 (K): C 177.620 177.620 178.085 -0.465 RESID 570 (K): CA 60.800 60.800 59.609 1.191 RESID 570 (K): CB 32.441 32.441 32.129 0.312 RESID 570 (K): H 8.525 8.525 8.304 0.221 RESID 571 (Y): N 120.076 120.076 117.927 2.149 RESID 571 (Y): HA 4.624 4.624 4.401 0.223 RESID 571 (Y): C 171.915 171.915 176.703 -4.788 RESID 571 (Y): CA 58.886 58.886 59.628 -0.742 RESID 571 (Y): CB 38.763 38.763 38.079 0.684 RESID 571 (Y): H 7.624 7.624 7.614 0.010 RESID 572 (H): N 108.895 108.895 115.967 -7.072 RESID 572 (H): HA 4.191 4.191 4.544 -0.353 RESID 572 (H): C 173.852 173.852 173.889 -0.037 RESID 572 (H): CA 58.870 58.870 58.248 0.621 RESID 572 (H): CB 28.158 28.158 30.639 -2.481 RESID 572 (H): H 7.532 7.532 7.727 -0.195 RESID 573 (I): N 117.580 117.580 119.698 -2.118 RESID 573 (I): HA 5.209 5.209 4.803 0.406 RESID 573 (I): C 175.691 175.691 174.952 0.739 RESID 573 (I): CA 59.627 59.627 60.334 -0.707 RESID 573 (I): CB 40.690 40.690 39.748 0.941 RESID 573 (I): H 7.310 7.310 7.150 0.160 RESID 574 (G): N 111.704 111.704 113.353 -1.649 RESID 574 (G): C 173.963 173.963 174.082 -0.119 RESID 574 (G): CA 43.935 43.935 43.779 0.156 RESID 574 (G): H 10.187 10.187 9.341 0.846 RESID 575 (D): N 120.565 120.565 119.988 0.577 RESID 575 (D): HA 4.768 4.768 4.677 0.091 RESID 575 (D): C 174.774 174.774 175.402 -0.628 RESID 575 (D): CA 53.727 53.727 54.020 -0.293 RESID 575 (D): CB 40.836 40.836 41.097 -0.261 RESID 575 (D): H 8.356 8.356 8.101 0.255 RESID 576 (E): N 114.303 114.303 118.151 -3.848 RESID 576 (E): HA 4.471 4.471 4.514 -0.043 RESID 576 (E): C 175.374 175.374 175.679 -0.305 RESID 576 (E): CA 54.487 54.487 54.649 -0.162 RESID 576 (E): CB 33.319 33.319 33.098 0.221 RESID 576 (E): H 7.271 7.271 8.135 -0.864 RESID 577 (I): N 120.967 120.967 126.424 -5.457 RESID 577 (I): HA 3.577 3.577 4.397 -0.820 RESID 577 (I): C 174.824 174.824 175.683 -0.859 RESID 577 (I): CA 62.328 62.328 61.526 0.802 RESID 577 (I): CB 38.410 38.410 38.151 0.259 RESID 577 (I): H 8.498 8.498 8.613 -0.115 RESID 578 (L): N 132.772 132.772 131.350 1.422 RESID 578 (L): HA 4.772 4.772 4.809 -0.037 RESID 578 (L): C 174.159 174.159 174.860 -0.701 RESID 578 (L): CA 53.897 53.897 53.282 0.615 RESID 578 (L): CB 44.049 44.049 43.886 0.163 RESID 578 (L): H 7.992 7.992 8.232 -0.240 RESID 579 (V): N 118.382 118.382 121.572 -3.190 RESID 579 (V): HA 4.771 4.771 4.739 0.032 RESID 579 (V): C 178.418 178.418 175.877 2.541 RESID 579 (V): CA 59.503 59.503 59.726 -0.223 RESID 579 (V): CB 33.434 33.434 34.222 -0.788 RESID 579 (V): H 7.954 7.954 8.342 -0.388 RESID 580 (S): N 121.875 121.875 117.986 3.889 RESID 580 (S): HA 3.838 3.838 4.246 -0.408 RESID 580 (S): C 177.145 177.145 176.268 0.877 RESID 580 (S): CA 62.909 62.909 61.344 1.565 RESID 580 (S): CB 62.215 62.215 63.114 -0.899 RESID 580 (S): H 11.083 11.083 9.353 1.730 RESID 581 (G): N 107.458 107.458 106.418 1.040 RESID 581 (G): C 174.750 174.750 174.369 0.381 RESID 581 (G): CA 45.939 45.939 45.125 0.814 RESID 581 (G): H 8.277 8.277 8.663 -0.386 RESID 582 (G): N 107.852 107.852 107.932 -0.080 RESID 582 (G): C 174.378 174.378 174.743 -0.365 RESID 582 (G): CA 44.526 44.526 44.991 -0.465 RESID 582 (G): H 8.246 8.246 7.627 0.619 RESID 583 (I): N 120.968 120.968 119.994 0.974 RESID 583 (I): HA 3.817 3.817 4.078 -0.261 RESID 583 (I): C 175.640 175.640 177.046 -1.406 RESID 583 (I): CA 62.947 62.947 62.739 0.208 RESID 583 (I): CB 39.088 39.088 38.781 0.307 RESID 583 (I): H 7.306 7.306 7.400 -0.094 RESID 584 (G): N 112.093 112.093 107.611 4.482 RESID 584 (G): C 173.086 173.086 173.836 -0.750 RESID 584 (G): CA 45.544 45.544 46.211 -0.667 RESID 584 (G): H 7.947 7.947 8.562 -0.615 RESID 585 (A): N 125.044 125.044 124.007 1.037 RESID 585 (A): HA 4.314 4.314 4.714 -0.400 RESID 585 (A): C 177.355 177.355 175.273 2.082 RESID 585 (A): CA 54.149 54.149 51.900 2.249 RESID 585 (A): CB 19.671 19.671 21.218 -1.547 RESID 585 (A): H 8.295 8.295 7.870 0.425 RESID 586 (L): N 118.525 118.525 119.031 -0.506 RESID 586 (L): HA 4.713 4.713 5.133 -0.420 RESID 586 (L): C 175.568 175.568 175.058 0.510 RESID 586 (L): CA 56.164 56.164 54.348 1.816 RESID 586 (L): CB 43.695 43.695 45.626 -1.931 RESID 586 (L): H 7.804 7.804 7.762 0.042 RESID 587 (V): N 128.017 128.017 124.564 3.453 RESID 587 (V): HA 4.303 4.303 4.479 -0.176 RESID 587 (V): C 174.137 174.137 173.944 0.193 RESID 587 (V): CA 61.394 61.394 59.982 1.412 RESID 587 (V): CB 35.715 35.715 35.544 0.171 RESID 587 (V): H 9.514 9.514 9.213 0.301 RESID 588 (R): N 125.361 125.361 127.392 -2.031 RESID 588 (R): HA 5.264 5.264 4.488 0.776 RESID 588 (R): C 174.993 174.993 175.070 -0.077 RESID 588 (R): CA 54.767 54.767 55.174 -0.407 RESID 588 (R): CB 30.134 30.134 30.243 -0.109 RESID 588 (R): H 8.616 8.616 8.526 0.090 RESID 589 (L): N 128.011 128.011 126.986 1.025 RESID 589 (L): HA 4.568 4.568 4.745 -0.177 RESID 589 (L): C 174.937 174.937 175.140 -0.203 RESID 589 (L): CA 53.169 53.169 52.669 0.500 RESID 589 (L): CB 46.013 46.013 44.967 1.046 RESID 589 (L): H 8.814 8.814 7.978 0.836 RESID 590 (K): N 129.467 129.467 125.646 3.821 RESID 590 (K): HA 4.028 4.028 4.825 -0.797 RESID 590 (K): C 174.523 174.523 176.312 -1.789 RESID 590 (K): CA 58.450 58.450 55.481 2.969 RESID 590 (K): CB 32.398 32.398 33.550 -1.152 RESID 590 (K): H 9.414 9.414 8.665 0.749 RESID 591 (S): N 121.877 121.877 116.750 5.127 RESID 591 (S): HA 5.622 5.622 5.028 0.594 RESID 591 (S): C 178.072 178.072 176.619 1.453 RESID 591 (S): CA 58.281 58.281 56.717 1.564 RESID 591 (S): CB 67.446 67.446 65.798 1.648 RESID 591 (S): H 7.965 7.965 8.891 -0.926 RESID 592 (L): N 121.378 121.378 120.301 1.077 RESID 592 (L): HA 4.303 4.303 4.247 0.056 RESID 592 (L): C 178.509 178.509 178.403 0.106 RESID 592 (L): CA 57.264 57.264 57.047 0.217 RESID 592 (L): CB 41.391 41.391 41.394 -0.003 RESID 592 (L): H 9.327 9.327 8.685 0.642 RESID 593 (Q): N 119.354 119.354 118.810 0.544 RESID 593 (Q): C 176.197 176.197 177.119 -0.922 RESID 593 (Q): CA 56.498 56.498 57.510 -1.012 RESID 593 (Q): CB 27.279 27.279 29.543 -2.264 RESID 593 (Q): H 7.526 7.526 7.735 -0.209 RESID 594 (G): N 109.497 109.497 106.481 3.016 RESID 594 (G): C 174.379 174.379 174.592 -0.213 RESID 594 (G): CA 45.468 45.468 44.840 0.628 RESID 594 (G): H 7.632 7.632 7.763 -0.131 RESID 595 (D): N 121.403 121.403 122.063 -0.660 RESID 595 (D): HA 4.900 4.900 4.762 0.138 RESID 595 (D): C 177.399 177.399 174.942 2.457 RESID 595 (D): CA 54.569 54.569 54.476 0.093 RESID 595 (D): CB 41.291 41.291 42.289 -0.998 RESID 595 (D): H 8.835 8.835 8.266 0.569 RESID 596 (K): N 119.362 119.362 118.961 0.401 RESID 596 (K): HA 5.044 5.044 4.885 0.159 RESID 596 (K): C 176.620 176.620 176.369 0.251 RESID 596 (K): CA 56.128 56.128 55.355 0.773 RESID 596 (K): CB 33.880 33.880 33.950 -0.070 RESID 596 (K): H 9.018 9.018 8.340 0.678 RESID 597 (L): N 125.543 125.543 124.021 1.522 RESID 597 (L): HA 4.354 4.354 4.239 0.115 RESID 597 (L): C 176.218 176.218 176.222 -0.004 RESID 597 (L): CA 53.937 53.937 53.992 -0.055 RESID 597 (L): CB 45.114 45.114 42.501 2.613 RESID 597 (L): H 9.304 9.304 9.000 0.304 RESID 598 (E): N 121.122 121.122 126.993 -5.871 RESID 598 (E): HA 4.638 4.638 4.335 0.303 RESID 598 (E): C 175.099 175.099 175.314 -0.215 RESID 598 (E): CA 55.729 55.729 55.793 -0.064 RESID 598 (E): CB 30.554 30.554 29.583 0.971 RESID 598 (E): H 8.314 8.314 9.035 -0.721 RESID 599 (V): N 130.705 130.705 127.461 3.244 RESID 599 (V): HA 5.043 5.043 5.079 -0.036 RESID 599 (V): C 173.758 173.758 175.010 -1.252 RESID 599 (V): CA 61.106 61.106 61.960 -0.854 RESID 599 (V): CB 32.772 32.772 33.249 -0.477 RESID 599 (V): H 9.330 9.330 7.913 1.417 RESID 600 (S): N 119.932 119.932 120.517 -0.585 RESID 600 (S): HA 4.942 4.942 5.051 -0.109 RESID 600 (S): C 171.934 171.934 171.909 0.025 RESID 600 (S): CA 56.624 56.624 56.838 -0.214 RESID 600 (S): CB 67.420 67.420 66.449 0.971 RESID 600 (S): H 9.016 9.016 9.163 -0.147 RESID 601 (L): N 122.984 122.984 124.051 -1.067 RESID 601 (L): HA 5.047 5.047 5.050 -0.003 RESID 601 (L): C 175.753 175.753 174.414 1.339 RESID 601 (L): CA 54.293 54.293 54.556 -0.263 RESID 601 (L): CB 45.099 45.099 45.228 -0.129 RESID 601 (L): H 7.919 7.919 8.797 -0.878 RESID 602 (K): N 126.471 126.471 126.478 -0.007 RESID 602 (K): HA 4.455 4.455 4.629 -0.174 RESID 602 (K): CA 55.698 55.698 55.556 0.142 RESID 602 (K): CB 35.012 35.012 33.757 1.255 RESID 602 (K): H 8.335 8.335 8.854 -0.519 RESID 603 (N): HA 4.293 4.293 4.408 -0.115 RESID 603 (N): C 174.155 174.155 174.481 -0.326 RESID 603 (N): CA 54.747 54.747 53.939 0.808 RESID 603 (N): CB 37.176 37.176 37.299 -0.123 RESID 604 (N): N 108.810 108.810 109.818 -1.008 RESID 604 (N): HA 4.167 4.167 4.308 -0.141 RESID 604 (N): C 173.758 173.758 173.846 -0.088 RESID 604 (N): CA 55.175 55.175 54.905 0.270 RESID 604 (N): CB 38.207 38.207 38.203 0.004 RESID 604 (N): H 8.680 8.680 8.513 0.167 RESID 605 (V): N 121.572 121.572 120.657 0.915 RESID 605 (V): HA 4.288 4.288 4.185 0.103 RESID 605 (V): C 176.336 176.336 175.370 0.966 RESID 605 (V): CA 62.139 62.139 61.712 0.427 RESID 605 (V): CB 34.436 34.436 32.734 1.702 RESID 605 (V): H 7.908 7.908 7.819 0.089 RESID 606 (V): N 133.223 133.223 129.347 3.876 RESID 606 (V): HA 4.627 4.627 4.751 -0.124 RESID 606 (V): C 174.704 174.704 176.129 -1.425 RESID 606 (V): CA 61.787 61.787 62.050 -0.263 RESID 606 (V): CB 32.211 32.211 31.732 0.479 RESID 606 (V): H 9.418 9.418 8.772 0.646 RESID 607 (S): N 120.743 120.743 121.987 -1.244 RESID 607 (S): HA 5.365 5.365 5.232 0.133 RESID 607 (S): C 171.934 171.934 172.239 -0.305 RESID 607 (S): CA 56.958 56.958 57.025 -0.067 RESID 607 (S): CB 66.469 66.469 66.984 -0.515 RESID 607 (S): H 9.123 9.123 9.042 0.081 RESID 608 (V): N 121.138 121.138 122.250 -1.112 RESID 608 (V): HA 4.780 4.780 4.776 0.004 RESID 608 (V): C 173.903 173.903 175.124 -1.221 RESID 608 (V): CA 57.399 57.399 60.045 -2.646 RESID 608 (V): CB 33.962 33.962 34.040 -0.078 RESID 608 (V): H 9.144 9.144 8.913 0.231 RESID 609 (N): N 128.266 128.266 129.664 -1.398 RESID 609 (N): HA 4.265 4.265 4.302 -0.037 RESID 609 (N): C 175.296 175.296 174.801 0.495 RESID 609 (N): CA 54.008 54.008 54.419 -0.411 RESID 609 (N): CB 35.921 35.921 37.289 -1.368 RESID 609 (N): H 9.783 9.783 9.430 0.353 RESID 610 (K): N 107.513 107.513 110.319 -2.806 RESID 610 (K): HA 3.648 3.648 3.904 -0.256 RESID 610 (K): C 175.617 175.617 175.739 -0.122 RESID 610 (K): CA 58.403 58.403 57.797 0.606 RESID 610 (K): CB 30.521 30.521 31.347 -0.826 RESID 610 (K): H 8.302 8.302 8.479 -0.177 RESID 611 (E): N 125.401 125.401 120.579 4.822 RESID 611 (E): HA 4.799 4.799 4.762 0.037 RESID 611 (E): CA 52.906 52.906 53.366 -0.460 RESID 611 (E): H 8.565 8.565 7.593 0.972 RESID 612 (P): HA 4.686 4.686 4.661 0.025 RESID 612 (P): C 177.464 177.464 176.326 1.138 RESID 612 (P): CA 62.663 62.663 62.658 0.005 RESID 612 (P): CB 32.151 32.151 32.399 -0.248 RESID 613 (V): N 124.842 124.842 121.913 2.929 RESID 613 (V): HA 4.284 4.284 4.137 0.147 RESID 613 (V): C 176.520 176.520 175.999 0.521 RESID 613 (V): CA 62.290 62.290 61.953 0.337 RESID 613 (V): CB 32.203 32.203 32.596 -0.394 RESID 613 (V): H 9.226 9.226 8.283 0.943 RESID 614 (A): N 132.511 132.511 131.497 1.014 RESID 614 (A): HA 4.337 4.337 4.390 -0.053 RESID 614 (A): C 178.395 178.395 177.117 1.278 RESID 614 (A): CA 54.022 54.022 53.365 0.657 RESID 614 (A): CB 19.663 19.663 19.886 -0.223 RESID 614 (A): H 8.910 8.910 8.969 -0.059 RESID 615 (E): N 115.091 115.091 117.034 -1.943 RESID 615 (E): HA 4.873 4.873 4.785 0.088 RESID 615 (E): CA 53.488 53.488 53.678 -0.190 RESID 615 (E): H 6.869 6.869 7.843 -0.974 RESID 616 (P): HA 5.644 5.644 4.935 0.709 RESID 616 (P): C 177.124 177.124 175.956 1.168 RESID 616 (P): CA 62.038 62.038 62.335 -0.297 RESID 616 (P): CB 33.662 33.662 33.244 0.418 RESID 617 (D): N 114.361 114.361 115.026 -0.665 RESID 617 (D): HA 3.885 3.885 4.102 -0.217 RESID 617 (D): C 174.982 174.982 175.032 -0.050 RESID 617 (D): CA 54.875 54.875 55.165 -0.290 RESID 617 (D): CB 37.661 37.661 39.823 -2.162 RESID 617 (D): H 9.745 9.745 7.746 1.999 RESID 618 (I): N 121.057 121.057 121.600 -0.543 RESID 618 (I): HA 4.039 4.039 3.943 0.096 RESID 618 (I): C 175.857 175.857 175.405 0.452 RESID 618 (I): CA 62.841 62.841 61.836 1.005 RESID 618 (I): CB 36.496 36.496 37.938 -1.442 RESID 618 (I): H 8.754 8.754 7.667 1.087 RESID 619 (M): N 125.664 125.664 127.680 -2.016 RESID 619 (M): HA 4.604 4.604 4.436 0.168 RESID 619 (M): C 174.825 174.825 175.170 -0.345 RESID 619 (M): CA 55.006 55.006 54.646 0.360 RESID 619 (M): CB 31.457 31.457 30.911 0.546 RESID 619 (M): H 8.077 8.077 8.628 -0.551 RESID 620 (A): N 122.929 122.929 127.360 -4.431 RESID 620 (A): HA 4.895 4.895 4.836 0.059 RESID 620 (A): C 177.945 177.945 177.579 0.366 RESID 620 (A): CA 50.023 50.023 50.709 -0.686 RESID 620 (A): CB 23.030 23.030 22.431 0.599 RESID 620 (A): H 8.386 8.386 8.272 0.114 RESID 621 (T): N 111.051 111.051 115.068 -4.017 RESID 621 (T): HA 4.046 4.046 4.141 -0.095 RESID 621 (T): C 176.366 176.366 174.817 1.549 RESID 621 (T): CA 64.526 64.526 64.770 -0.244 RESID 621 (T): CB 68.423 68.423 69.163 -0.741 RESID 621 (T): H 9.176 9.176 8.371 0.805 RESID 622 (N): N 117.402 117.402 117.416 -0.014 RESID 622 (N): HA 5.034 5.034 4.976 0.058 RESID 622 (N): C 173.258 173.258 174.327 -1.069 RESID 622 (N): CA 51.163 51.163 51.837 -0.674 RESID 622 (N): CB 37.038 37.038 38.655 -1.617 RESID 622 (N): H 7.970 7.970 8.306 -0.336 RESID 623 (G): N 102.697 102.697 105.940 -3.243 RESID 623 (G): C 169.960 169.960 171.500 -1.540 RESID 623 (G): CA 46.700 46.700 45.201 1.499 RESID 623 (G): H 6.916 6.916 7.473 -0.557 RESID 624 (V): N 120.074 120.074 118.529 1.545 RESID 624 (V): HA 4.882 4.882 5.129 -0.247 RESID 624 (V): C 170.860 170.860 173.424 -2.564 RESID 624 (V): CA 58.597 58.597 58.552 0.045 RESID 624 (V): CB 34.915 34.915 35.740 -0.825 RESID 624 (V): H 8.474 8.474 8.633 -0.159 RESID 625 (V): N 127.537 127.537 124.133 3.404 RESID 625 (V): HA 4.641 4.641 4.644 -0.003 RESID 625 (V): C 172.913 172.913 173.931 -1.018 RESID 625 (V): CA 60.474 60.474 60.667 -0.193 RESID 625 (V): CB 34.138 34.138 34.580 -0.442 RESID 625 (V): H 9.093 9.093 8.314 0.779 RESID 626 (H): N 124.236 124.236 125.681 -1.445 RESID 626 (H): HA 5.499 5.499 5.013 0.486 RESID 626 (H): C 175.690 175.690 174.851 0.839 RESID 626 (H): CA 53.204 53.204 54.234 -1.030 RESID 626 (H): CB 34.315 34.315 31.399 2.916 RESID 626 (H): H 8.732 8.732 8.951 -0.219 RESID 627 (V): N 124.683 124.683 126.641 -1.958 RESID 627 (V): HA 4.493 4.493 4.109 0.384 RESID 627 (V): C 176.380 176.380 175.861 0.519 RESID 627 (V): CA 64.757 64.757 63.904 0.854 RESID 627 (V): CB 32.888 32.888 31.398 1.490 RESID 627 (V): H 8.827 8.827 8.757 0.070 RESID 628 (I): N 121.094 121.094 120.737 0.357 RESID 628 (I): HA 5.143 5.143 4.908 0.235 RESID 628 (I): C 175.099 175.099 176.773 -1.674 RESID 628 (I): CA 60.255 60.255 59.408 0.847 RESID 628 (I): CB 42.613 42.613 41.807 0.806 RESID 628 (I): H 8.650 8.650 8.764 -0.114 RESID 629 (T): N 108.406 108.406 114.009 -5.603 RESID 629 (T): HA 4.666 4.666 4.548 0.118 RESID 629 (T): C 173.079 173.079 174.149 -1.070 RESID 629 (T): CA 61.373 61.373 61.887 -0.514 RESID 629 (T): CB 68.776 68.776 69.662 -0.886 RESID 629 (T): H 9.359 9.359 8.662 0.697 RESID 630 (N): N 117.726 117.726 118.714 -0.988 RESID 630 (N): HA 4.820 4.820 4.975 -0.155 RESID 630 (N): C 172.152 172.152 173.938 -1.786 RESID 630 (N): CA 52.538 52.538 52.208 0.330 RESID 630 (N): CB 43.071 43.071 41.431 1.640 RESID 630 (N): H 7.404 7.404 7.801 -0.397 RESID 631 (V): N 118.213 118.213 120.768 -2.555 RESID 631 (V): HA 3.988 3.988 4.187 -0.199 RESID 631 (V): C 176.686 176.686 175.456 1.230 RESID 631 (V): CA 62.358 62.358 61.743 0.615 RESID 631 (V): CB 32.611 32.611 31.603 1.008 RESID 631 (V): H 8.137 8.137 8.344 -0.207 RESID 632 (L): N 132.179 132.179 129.621 2.558 RESID 632 (L): HA 4.209 4.209 4.299 -0.090 RESID 632 (L): C 175.569 175.569 175.752 -0.183 RESID 632 (L): CA 55.215 55.215 54.520 0.695 RESID 632 (L): CB 41.473 41.473 41.353 0.119 RESID 632 (L): H 10.917 10.917 8.494 2.423 RESID 633 (Q): N 115.538 115.538 124.527 -8.989 RESID 633 (Q): HA 4.781 4.781 4.636 0.145 RESID 633 (Q): CA 52.392 52.392 52.416 -0.024 RESID 633 (Q): H 7.765 7.765 8.294 -0.529 N HA C CA CB H RESID 503 (G): 4.118 ----- 1.106 -0.517 ----- 0.574 RESID 504 (T): -2.039 -0.066 0.775 1.383 2.127 1.313 RESID 505 (V): -3.679 -0.487 0.321 0.765 -0.362 0.501 RESID 506 (M): -0.605 -0.007 0.512 -1.316 -0.961 -0.818 RESID 507 (D): -0.846 -0.174 1.412 0.617 -0.468 -0.206 RESID 508 (V): 1.729 -0.204 0.311 -0.103 0.160 0.313 RESID 509 (L): -3.250 -0.381 -0.426 -1.179 0.828 0.177 RESID 510 (K): -3.800 -0.191 0.149 0.782 0.279 0.131 RESID 511 (G): -0.675 ----- -1.133 1.137 ----- -0.042 RESID 512 (D): 0.534 0.243 ----- 0.210 0.378 -0.543 RESID 513 (N): ----- -0.092 0.344 0.343 -0.459 ----- RESID 514 (R): -0.104 0.061 -2.329 -0.655 0.576 0.387 RESID 515 (F): -5.407 1.157 -1.377 -1.117 0.924 -1.502 RESID 516 (S): 0.732 -0.131 2.240 1.222 -0.536 -0.289 RESID 517 (M): 4.784 -0.094 0.183 1.027 -0.709 1.681 RESID 518 (L): 2.719 -0.250 0.074 0.256 -0.029 1.102 RESID 519 (V): -0.926 -0.254 0.549 0.785 0.970 0.998 RESID 520 (A): -0.384 0.229 1.449 -0.191 -0.014 -0.180 RESID 521 (A): 1.234 0.074 -0.899 -0.076 -0.420 0.771 RESID 522 (I): 1.021 -0.211 -0.079 0.602 0.748 0.318 RESID 523 (Q): -1.167 0.208 1.652 -0.458 -1.157 -0.612 RESID 524 (S): 2.210 -0.023 -0.548 0.774 -0.047 0.323 RESID 525 (A): -2.564 0.015 -1.004 -0.269 0.544 0.217 RESID 526 (G): -0.611 ----- 1.489 1.257 ----- -0.090 RESID 527 (L): 0.343 -0.213 -1.290 1.243 3.753 0.211 RESID 528 (T): 2.236 -0.436 -0.425 0.335 0.234 -0.526 RESID 529 (E): -2.610 -0.173 1.554 0.700 -0.569 -0.423 RESID 530 (T): 0.558 -0.295 0.275 0.879 0.287 0.224 RESID 531 (L): -0.512 -0.075 -0.444 1.115 0.999 -0.447 RESID 532 (N): -0.214 0.334 -0.958 -2.158 1.464 0.251 RESID 533 (R): -1.681 0.227 -0.401 -0.318 1.534 -0.287 RESID 534 (E): -3.143 -0.117 0.533 1.472 -0.558 -0.069 RESID 535 (G): 1.163 ----- -1.521 -0.281 ----- -0.572 RESID 536 (V): -2.894 -0.471 -0.820 -0.670 -0.148 -0.471 RESID 537 (Y): -5.342 0.150 1.540 -0.552 -0.286 -0.965 RESID 538 (T): -2.000 -0.141 0.312 0.153 1.131 -1.359 RESID 539 (V): -0.108 -0.230 -0.510 0.539 0.159 0.463 RESID 540 (F): 1.527 0.124 -1.873 1.115 -1.060 0.053 RESID 541 (A): -3.518 -0.136 ----- -0.087 3.809 0.284 RESID 542 (P): ----- 0.108 0.571 -1.542 0.193 ----- RESID 543 (T): -3.034 -0.234 0.588 1.419 0.232 -0.620 RESID 544 (N): -0.313 0.305 0.965 -0.668 -1.365 -0.180 RESID 545 (E): 0.620 ----- 0.245 1.096 0.407 -0.023 RESID 546 (A): -0.011 -0.217 0.529 0.653 0.844 -0.219 RESID 547 (F): -3.049 -0.220 0.713 0.430 1.065 -0.302 RESID 548 (R): -1.546 -0.054 -0.300 0.394 -0.124 0.233 RESID 549 (A): -1.254 -0.048 0.928 0.775 -0.310 -0.049 RESID 550 (L): -2.851 0.013 ----- 0.514 0.710 -0.230 RESID 551 (P): ----- 0.056 ----- -0.043 0.079 ----- RESID 552 (P): ----- 0.044 ----- 0.053 1.537 ----- RESID 553 (R): ----- ----- 0.403 -0.405 0.253 ----- RESID 554 (E): 1.281 0.278 -0.587 -0.808 0.953 -0.401 RESID 555 (R): 1.327 -0.334 -0.991 1.274 0.495 -0.017 RESID 556 (S): -3.794 -0.211 1.230 1.060 -0.171 0.024 RESID 557 (R): 0.203 -0.123 -0.237 1.432 1.094 0.065 RESID 558 (L): -3.096 -0.019 -0.409 -0.088 0.265 0.101 RESID 559 (L): -3.592 -0.179 1.029 1.307 -0.496 -0.016 RESID 560 (G): -3.710 ----- -1.136 0.374 ----- -0.080 RESID 561 (D): -1.942 0.004 -0.808 -0.944 -0.008 -0.658 RESID 562 (A): -1.654 0.031 0.920 0.397 0.039 -0.266 RESID 563 (K): -0.580 0.001 0.689 0.407 0.550 -0.335 RESID 564 (E): 1.699 0.156 0.370 -0.919 0.275 0.240 RESID 565 (L): 0.623 0.118 -0.360 -0.008 -0.041 1.062 RESID 566 (A): -2.674 -0.021 -0.657 0.717 -0.195 0.207 RESID 567 (N): -2.369 -0.001 -1.468 0.896 0.467 -0.831 RESID 568 (I): -2.220 0.045 1.318 -0.328 0.324 -0.490 RESID 569 (L): -0.067 -0.466 0.429 0.802 0.114 0.788 RESID 570 (K): -3.875 -0.070 -0.465 1.191 0.312 0.221 RESID 571 (Y): 2.149 0.223 -4.788 -0.742 0.684 0.010 RESID 572 (H): -7.072 -0.353 -0.037 0.621 -2.481 -0.195 RESID 573 (I): -2.118 0.406 0.739 -0.707 0.941 0.160 RESID 574 (G): -1.649 ----- -0.119 0.156 ----- 0.846 RESID 575 (D): 0.577 0.091 -0.628 -0.293 -0.261 0.255 RESID 576 (E): -3.848 -0.043 -0.305 -0.162 0.221 -0.864 RESID 577 (I): -5.457 -0.820 -0.859 0.802 0.259 -0.115 RESID 578 (L): 1.422 -0.037 -0.701 0.615 0.163 -0.240 RESID 579 (V): -3.190 0.032 2.541 -0.223 -0.788 -0.388 RESID 580 (S): 3.889 -0.408 0.877 1.565 -0.899 1.730 RESID 581 (G): 1.040 ----- 0.381 0.814 ----- -0.386 RESID 582 (G): -0.080 ----- -0.365 -0.465 ----- 0.619 RESID 583 (I): 0.974 -0.261 -1.406 0.208 0.307 -0.094 RESID 584 (G): 4.482 ----- -0.750 -0.667 ----- -0.615 RESID 585 (A): 1.037 -0.400 2.082 2.249 -1.547 0.425 RESID 586 (L): -0.506 -0.420 0.510 1.816 -1.931 0.042 RESID 587 (V): 3.453 -0.176 0.193 1.412 0.171 0.301 RESID 588 (R): -2.031 0.776 -0.077 -0.407 -0.109 0.090 RESID 589 (L): 1.025 -0.177 -0.203 0.500 1.046 0.836 RESID 590 (K): 3.821 -0.797 -1.789 2.969 -1.152 0.749 RESID 591 (S): 5.127 0.594 1.453 1.564 1.648 -0.926 RESID 592 (L): 1.077 0.056 0.106 0.217 -0.003 0.642 RESID 593 (Q): 0.544 ----- -0.922 -1.012 -2.264 -0.209 RESID 594 (G): 3.016 ----- -0.213 0.628 ----- -0.131 RESID 595 (D): -0.660 0.138 2.457 0.093 -0.998 0.569 RESID 596 (K): 0.401 0.159 0.251 0.773 -0.070 0.678 RESID 597 (L): 1.522 0.115 -0.004 -0.055 2.613 0.304 RESID 598 (E): -5.871 0.303 -0.215 -0.064 0.971 -0.721 RESID 599 (V): 3.244 -0.036 -1.252 -0.854 -0.477 1.417 RESID 600 (S): -0.585 -0.109 0.025 -0.214 0.971 -0.147 RESID 601 (L): -1.067 -0.003 1.339 -0.263 -0.129 -0.878 RESID 602 (K): -0.007 -0.174 ----- 0.142 1.255 -0.519 RESID 603 (N): ----- -0.115 -0.326 0.808 -0.123 ----- RESID 604 (N): -1.008 -0.141 -0.088 0.270 0.004 0.167 RESID 605 (V): 0.915 0.103 0.966 0.427 1.702 0.089 RESID 606 (V): 3.876 -0.124 -1.425 -0.263 0.479 0.646 RESID 607 (S): -1.244 0.133 -0.305 -0.067 -0.515 0.081 RESID 608 (V): -1.112 0.004 -1.221 -2.646 -0.078 0.231 RESID 609 (N): -1.398 -0.037 0.495 -0.411 -1.368 0.353 RESID 610 (K): -2.806 -0.256 -0.122 0.606 -0.826 -0.177 RESID 611 (E): 4.822 0.037 ----- -0.460 ----- 0.972 RESID 612 (P): ----- 0.025 1.138 0.005 -0.248 ----- RESID 613 (V): 2.929 0.147 0.521 0.337 -0.394 0.943 RESID 614 (A): 1.014 -0.053 1.278 0.657 -0.223 -0.059 RESID 615 (E): -1.943 0.088 ----- -0.190 ----- -0.974 RESID 616 (P): ----- 0.709 1.168 -0.297 0.418 ----- RESID 617 (D): -0.665 -0.217 -0.050 -0.290 -2.162 1.999 RESID 618 (I): -0.543 0.096 0.452 1.005 -1.442 1.087 RESID 619 (M): -2.016 0.168 -0.345 0.360 0.546 -0.551 RESID 620 (A): -4.431 0.059 0.366 -0.686 0.599 0.114 RESID 621 (T): -4.017 -0.095 1.549 -0.244 -0.741 0.805 RESID 622 (N): -0.014 0.058 -1.069 -0.674 -1.617 -0.336 RESID 623 (G): -3.243 ----- -1.540 1.499 ----- -0.557 RESID 624 (V): 1.545 -0.247 -2.564 0.045 -0.825 -0.159 RESID 625 (V): 3.404 -0.003 -1.018 -0.193 -0.442 0.779 RESID 626 (H): -1.445 0.486 0.839 -1.030 2.916 -0.219 RESID 627 (V): -1.958 0.384 0.519 0.854 1.490 0.070 RESID 628 (I): 0.357 0.235 -1.674 0.847 0.806 -0.114 RESID 629 (T): -5.603 0.118 -1.070 -0.514 -0.886 0.697 RESID 630 (N): -0.988 -0.155 -1.786 0.330 1.640 -0.397 RESID 631 (V): -2.555 -0.199 1.230 0.615 1.008 -0.207 RESID 632 (L): 2.558 -0.090 -0.183 0.695 0.119 2.423 RESID 633 (Q): -8.989 0.145 ----- -0.024 ----- -0.529 DATA CS_STAT_INFO N RMS: 2.691 ppm Count: 123 Average Difference: 0.642 +/- 2.624 ppm DATA CS_STAT_INFO HA RMS: 0.308 ppm Count: 136 Average Difference: 0.025 +/- 0.309 ppm DATA CS_STAT_INFO C RMS: 1.095 ppm Count: 123 Average Difference: 0.014 +/- 1.100 ppm DATA CS_STAT_INFO CA RMS: 0.870 ppm Count: 132 Average Difference: -0.238 +/- 0.840 ppm DATA CS_STAT_INFO CB RMS: 1.059 ppm Count: 118 Average Difference: -0.167 +/- 1.050 ppm DATA CS_STAT_INFO HN RMS: 0.648 ppm Count: 123 Average Difference: -0.078 +/- 0.646 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 502 (M): C 175.880 175.880 175.201 0.679 RESID 502 (M): CA 55.950 55.950 55.421 0.529 RESID 502 (M): CB 34.203 34.203 32.912 1.291 RESID 503 (G): N 111.090 111.090 109.182 1.908 RESID 503 (G): C 174.009 174.009 173.691 0.318 RESID 503 (G): CA 44.477 44.477 44.608 -0.131 RESID 503 (G): H 8.375 8.375 8.464 -0.089 RESID 504 (T): N 111.543 111.543 116.577 -5.034 RESID 504 (T): HA 4.437 4.437 4.892 -0.455 RESID 504 (T): C 176.361 176.361 176.563 -0.202 RESID 504 (T): CA 61.972 61.972 60.322 1.649 RESID 504 (T): CB 73.041 73.041 70.854 2.187 RESID 504 (T): H 9.227 9.227 8.208 1.019 RESID 505 (V): N 118.236 118.236 116.550 1.686 RESID 505 (V): HA 3.253 3.253 3.706 -0.453 RESID 505 (V): C 177.287 177.287 177.774 -0.487 RESID 505 (V): CA 67.124 67.124 65.973 1.151 RESID 505 (V): CB 31.497 31.497 31.291 0.206 RESID 505 (V): H 9.896 9.896 8.848 1.048 RESID 506 (M): N 114.146 114.146 118.058 -3.912 RESID 506 (M): HA 4.358 4.358 4.171 0.187 RESID 506 (M): C 178.126 178.126 178.387 -0.261 RESID 506 (M): CA 56.050 56.050 56.755 -0.705 RESID 506 (M): CB 30.608 30.608 30.726 -0.118 RESID 506 (M): H 6.970 6.970 8.247 -1.277 RESID 507 (D): N 120.413 120.413 120.526 -0.113 RESID 507 (D): HA 4.253 4.253 4.451 -0.198 RESID 507 (D): C 179.824 179.824 178.627 1.197 RESID 507 (D): CA 58.147 58.147 57.451 0.696 RESID 507 (D): CB 40.478 40.478 40.949 -0.471 RESID 507 (D): H 7.433 7.433 7.558 -0.125 RESID 508 (V): N 121.366 121.366 120.331 1.035 RESID 508 (V): HA 3.565 3.565 3.697 -0.132 RESID 508 (V): C 179.112 179.112 178.182 0.930 RESID 508 (V): CA 66.149 66.149 66.585 -0.437 RESID 508 (V): CB 31.570 31.570 31.787 -0.217 RESID 508 (V): H 8.157 8.157 8.147 0.010 RESID 509 (L): N 117.252 117.252 117.494 -0.242 RESID 509 (L): HA 4.022 4.022 4.322 -0.300 RESID 509 (L): C 179.092 179.092 178.481 0.611 RESID 509 (L): CA 57.344 57.344 57.739 -0.395 RESID 509 (L): CB 41.922 41.922 41.430 0.492 RESID 509 (L): H 7.859 7.859 8.184 -0.325 RESID 510 (K): N 114.815 114.815 116.143 -1.328 RESID 510 (K): HA 3.954 3.954 4.357 -0.403 RESID 510 (K): C 178.026 178.026 178.204 -0.178 RESID 510 (K): CA 59.144 59.144 57.680 1.464 RESID 510 (K): CB 32.697 32.697 32.331 0.366 RESID 510 (K): H 8.376 8.376 7.544 0.832 RESID 511 (G): N 104.635 104.635 108.168 -3.533 RESID 511 (G): C 172.558 172.558 173.441 -0.883 RESID 511 (G): CA 45.505 45.505 44.898 0.607 RESID 511 (G): H 7.593 7.593 7.802 -0.209 RESID 512 (D): N 120.111 120.111 118.878 1.233 RESID 512 (D): HA 4.995 4.995 4.670 0.325 RESID 512 (D): CA 52.583 52.583 52.393 0.190 RESID 512 (D): CB 43.957 43.957 43.044 0.913 RESID 512 (D): H 7.065 7.065 7.189 -0.124 RESID 513 (N): HA 4.448 4.448 4.367 0.081 RESID 513 (N): C 176.736 176.736 176.757 -0.021 RESID 513 (N): CA 55.892 55.892 55.774 0.118 RESID 513 (N): CB 38.085 38.085 38.804 -0.719 RESID 514 (R): N 118.917 118.917 119.128 -0.211 RESID 514 (R): HA 4.169 4.169 4.363 -0.194 RESID 514 (R): C 176.145 176.145 179.429 -3.284 RESID 514 (R): CA 58.062 58.062 58.894 -0.832 RESID 514 (R): CB 30.666 30.666 30.219 0.447 RESID 514 (R): H 8.581 8.581 7.896 0.685 RESID 515 (F): N 113.226 113.226 118.513 -5.287 RESID 515 (F): HA 5.779 5.779 4.705 1.074 RESID 515 (F): C 176.587 176.587 177.909 -1.322 RESID 515 (F): CA 56.064 56.064 57.049 -0.985 RESID 515 (F): CB 38.571 38.571 37.586 0.985 RESID 515 (F): H 7.600 7.600 8.816 -1.216 RESID 516 (S): N 116.620 116.620 116.513 0.107 RESID 516 (S): HA 4.049 4.049 4.185 -0.136 RESID 516 (S): C 178.564 178.564 176.237 2.327 RESID 516 (S): CA 62.683 62.683 62.124 0.559 RESID 516 (S): CB 62.150 62.150 62.628 -0.478 RESID 516 (S): H 7.532 7.532 7.821 -0.289 RESID 517 (M): N 124.356 124.356 119.732 4.624 RESID 517 (M): HA 3.991 3.991 4.116 -0.125 RESID 517 (M): C 178.066 178.066 177.739 0.327 RESID 517 (M): CA 59.462 59.462 58.514 0.948 RESID 517 (M): CB 31.596 31.596 32.402 -0.806 RESID 517 (M): H 9.291 9.291 7.478 1.813 RESID 518 (L): N 123.835 123.835 121.269 2.566 RESID 518 (L): HA 3.921 3.921 4.070 -0.149 RESID 518 (L): C 178.217 178.217 178.328 -0.111 RESID 518 (L): CA 58.140 58.140 58.145 -0.006 RESID 518 (L): CB 41.332 41.332 41.506 -0.174 RESID 518 (L): H 8.615 8.615 7.703 0.912 RESID 519 (V): N 118.876 118.876 118.987 -0.111 RESID 519 (V): HA 3.305 3.305 3.612 -0.307 RESID 519 (V): C 178.174 178.174 178.161 0.013 RESID 519 (V): CA 67.850 67.850 66.265 1.585 RESID 519 (V): CB 31.701 31.701 30.350 1.351 RESID 519 (V): H 9.059 9.059 8.264 0.795 RESID 520 (A): N 122.184 122.184 122.466 -0.282 RESID 520 (A): HA 4.156 4.156 3.980 0.176 RESID 520 (A): C 180.310 180.310 179.120 1.190 RESID 520 (A): CA 55.066 55.066 54.959 0.107 RESID 520 (A): CB 17.806 17.806 17.876 -0.070 RESID 520 (A): H 7.482 7.482 7.554 -0.072 RESID 521 (A): N 123.379 123.379 121.958 1.421 RESID 521 (A): HA 4.102 4.102 3.911 0.191 RESID 521 (A): C 178.705 178.705 179.476 -0.771 RESID 521 (A): CA 54.908 54.908 55.051 -0.143 RESID 521 (A): CB 17.871 17.871 18.558 -0.687 RESID 521 (A): H 8.286 8.286 7.757 0.529 RESID 522 (I): N 120.263 120.263 119.086 1.177 RESID 522 (I): HA 3.304 3.304 3.532 -0.228 RESID 522 (I): C 178.025 178.025 177.986 0.039 RESID 522 (I): CA 65.979 65.979 65.455 0.524 RESID 522 (I): CB 38.367 38.367 37.637 0.730 RESID 522 (I): H 8.900 8.900 8.627 0.273 RESID 523 (Q): N 118.959 118.959 120.027 -1.068 RESID 523 (Q): HA 4.188 4.188 4.012 0.176 RESID 523 (Q): C 180.253 180.253 178.433 1.820 RESID 523 (Q): CA 58.593 58.593 58.747 -0.154 RESID 523 (Q): CB 27.632 27.632 28.680 -1.048 RESID 523 (Q): H 7.898 7.898 8.238 -0.340 RESID 524 (S): N 118.150 118.150 114.321 3.829 RESID 524 (S): HA 4.188 4.188 4.297 -0.109 RESID 524 (S): C 175.635 175.635 175.794 -0.159 RESID 524 (S): CA 61.732 61.732 60.503 1.229 RESID 524 (S): CB 63.140 63.140 63.314 -0.174 RESID 524 (S): H 8.405 8.405 7.881 0.524 RESID 525 (A): N 119.360 119.360 121.888 -2.528 RESID 525 (A): HA 4.368 4.368 4.432 -0.064 RESID 525 (A): C 176.960 176.960 177.442 -0.482 RESID 525 (A): CA 52.156 52.156 52.491 -0.335 RESID 525 (A): CB 19.947 19.947 20.066 -0.118 RESID 525 (A): H 8.277 8.277 7.855 0.422 RESID 526 (G): N 105.968 105.968 107.413 -1.445 RESID 526 (G): C 176.602 176.602 174.891 1.711 RESID 526 (G): CA 46.475 46.475 45.067 1.408 RESID 526 (G): H 7.789 7.789 7.968 -0.179 RESID 527 (L): N 118.466 118.466 118.430 0.036 RESID 527 (L): HA 4.453 4.453 4.736 -0.283 RESID 527 (L): C 175.805 175.805 177.605 -1.800 RESID 527 (L): CA 54.816 54.816 54.015 0.801 RESID 527 (L): CB 45.181 45.181 41.030 4.151 RESID 527 (L): H 8.088 8.088 8.178 -0.090 RESID 528 (T): N 118.037 118.037 115.294 2.743 RESID 528 (T): HA 3.539 3.539 3.967 -0.428 RESID 528 (T): C 175.526 175.526 175.938 -0.412 RESID 528 (T): CA 66.828 66.828 65.976 0.852 RESID 528 (T): CB 68.754 68.754 68.525 0.230 RESID 528 (T): H 7.593 7.593 8.074 -0.481 RESID 529 (E): N 117.711 117.711 120.050 -2.339 RESID 529 (E): HA 3.972 3.972 4.057 -0.085 RESID 529 (E): C 179.395 179.395 178.008 1.387 RESID 529 (E): CA 59.788 59.788 59.265 0.523 RESID 529 (E): CB 28.458 28.458 28.797 -0.339 RESID 529 (E): H 8.304 8.304 8.574 -0.270 RESID 530 (T): N 116.155 116.155 115.624 0.531 RESID 530 (T): HA 3.756 3.756 4.078 -0.322 RESID 530 (T): C 175.838 175.838 176.032 -0.194 RESID 530 (T): CA 67.156 67.156 66.232 0.924 RESID 530 (T): CB 69.159 69.159 68.873 0.286 RESID 530 (T): H 7.692 7.692 7.451 0.241 RESID 531 (L): N 116.655 116.655 118.501 -1.846 RESID 531 (L): HA 3.921 3.921 4.064 -0.143 RESID 531 (L): C 176.177 176.177 176.510 -0.333 RESID 531 (L): CA 55.553 55.553 54.949 0.604 RESID 531 (L): CB 41.533 41.533 40.568 0.965 RESID 531 (L): H 7.103 7.103 7.272 -0.169 RESID 532 (N): N 118.711 118.711 117.142 1.569 RESID 532 (N): HA 4.976 4.976 4.544 0.432 RESID 532 (N): C 174.819 174.819 175.393 -0.574 RESID 532 (N): CA 52.121 52.121 53.851 -1.730 RESID 532 (N): CB 40.989 40.989 39.208 1.781 RESID 532 (N): H 7.735 7.735 7.353 0.382 RESID 533 (R): N 119.777 119.777 120.680 -0.903 RESID 533 (R): HA 4.529 4.529 4.340 0.189 RESID 533 (R): C 175.340 175.340 175.390 -0.050 RESID 533 (R): CA 55.624 55.624 56.193 -0.569 RESID 533 (R): CB 32.805 32.805 30.805 2.000 RESID 533 (R): H 7.287 7.287 7.425 -0.138 RESID 534 (E): N 120.198 120.198 121.958 -1.760 RESID 534 (E): HA 4.235 4.235 4.293 -0.058 RESID 534 (E): C 176.305 176.305 176.385 -0.080 RESID 534 (E): CA 57.738 57.738 57.314 0.424 RESID 534 (E): CB 29.694 29.694 29.701 -0.007 RESID 534 (E): H 8.517 8.517 8.508 0.009 RESID 535 (G): N 111.018 111.018 110.801 0.217 RESID 535 (G): C 170.570 170.570 172.218 -1.648 RESID 535 (G): CA 44.825 44.825 45.483 -0.659 RESID 535 (G): H 7.955 7.955 8.315 -0.360 RESID 536 (V): N 114.867 114.867 117.613 -2.746 RESID 536 (V): HA 4.128 4.128 4.451 -0.323 RESID 536 (V): C 173.020 173.020 173.102 -0.082 RESID 536 (V): CA 59.407 59.407 60.600 -1.193 RESID 536 (V): CB 33.682 33.682 33.279 0.403 RESID 536 (V): H 7.198 7.198 7.746 -0.548 RESID 537 (Y): N 117.363 117.363 121.644 -4.281 RESID 537 (Y): HA 5.199 5.199 4.903 0.296 RESID 537 (Y): C 176.278 176.278 174.778 1.500 RESID 537 (Y): CA 56.770 56.770 56.910 -0.140 RESID 537 (Y): CB 42.544 42.544 42.475 0.069 RESID 537 (Y): H 7.507 7.507 8.247 -0.740 RESID 538 (T): N 117.120 117.120 119.994 -2.874 RESID 538 (T): HA 4.781 4.781 4.825 -0.044 RESID 538 (T): C 173.406 173.406 173.201 0.205 RESID 538 (T): CA 62.197 62.197 61.949 0.248 RESID 538 (T): CB 70.922 70.922 69.561 1.361 RESID 538 (T): H 7.906 7.906 8.794 -0.888 RESID 539 (V): N 126.768 126.768 127.191 -0.423 RESID 539 (V): HA 4.603 4.603 4.649 -0.046 RESID 539 (V): C 174.038 174.038 174.492 -0.454 RESID 539 (V): CA 61.168 61.168 60.739 0.429 RESID 539 (V): CB 33.995 33.995 32.589 1.406 RESID 539 (V): H 9.154 9.154 9.021 0.133 RESID 540 (F): N 128.517 128.517 127.380 1.137 RESID 540 (F): HA 5.331 5.331 5.034 0.297 RESID 540 (F): C 173.429 173.429 175.310 -1.881 RESID 540 (F): CA 57.682 57.682 56.714 0.968 RESID 540 (F): CB 38.449 38.449 39.557 -1.108 RESID 540 (F): H 9.087 9.087 8.954 0.133 RESID 541 (A): N 125.981 125.981 129.789 -3.808 RESID 541 (A): HA 4.583 4.583 4.728 -0.145 RESID 541 (A): CA 48.996 48.996 49.156 -0.160 RESID 541 (A): CB 23.007 23.007 18.919 4.088 RESID 541 (A): H 8.666 8.666 8.616 0.050 RESID 542 (P): HA 5.017 5.017 4.936 0.081 RESID 542 (P): C 177.809 177.809 177.288 0.521 RESID 542 (P): CA 61.079 61.079 62.356 -1.277 RESID 542 (P): CB 31.835 31.835 31.803 0.032 RESID 543 (T): N 112.053 112.053 116.193 -4.140 RESID 543 (T): HA 4.464 4.464 4.559 -0.095 RESID 543 (T): C 176.413 176.413 176.243 0.170 RESID 543 (T): CA 60.762 60.762 60.380 0.382 RESID 543 (T): CB 71.542 71.542 70.166 1.376 RESID 543 (T): H 7.731 7.731 8.442 -0.711 RESID 544 (N): N 119.183 119.183 118.496 0.687 RESID 544 (N): HA 4.700 4.700 4.594 0.106 RESID 544 (N): C 178.324 178.324 177.545 0.779 RESID 544 (N): CA 56.306 56.306 57.448 -1.142 RESID 544 (N): CB 37.206 37.206 38.384 -1.178 RESID 544 (N): H 8.883 8.883 8.838 0.045 RESID 545 (E): N 118.549 118.549 118.788 -0.239 RESID 545 (E): C 178.200 178.200 177.257 0.943 RESID 545 (E): CA 59.936 59.936 58.385 1.551 RESID 545 (E): CB 29.347 29.347 29.130 0.217 RESID 545 (E): H 8.283 8.283 8.177 0.106 RESID 546 (A): N 122.120 122.120 122.337 -0.217 RESID 546 (A): HA 4.044 4.044 4.106 -0.062 RESID 546 (A): C 180.432 180.432 179.881 0.551 RESID 546 (A): CA 55.069 55.069 54.608 0.461 RESID 546 (A): CB 19.593 19.593 18.262 1.331 RESID 546 (A): H 7.485 7.485 7.450 0.035 RESID 547 (F): N 115.213 115.213 116.872 -1.659 RESID 547 (F): HA 4.046 4.046 4.363 -0.317 RESID 547 (F): C 179.098 179.098 178.101 0.997 RESID 547 (F): CA 62.105 62.105 61.116 0.989 RESID 547 (F): CB 39.759 39.759 38.566 1.193 RESID 547 (F): H 7.363 7.363 7.559 -0.196 RESID 548 (R): N 118.451 118.451 119.255 -0.804 RESID 548 (R): HA 3.989 3.989 4.198 -0.209 RESID 548 (R): C 176.382 176.382 176.817 -0.435 RESID 548 (R): CA 58.915 58.915 56.989 1.926 RESID 548 (R): CB 30.150 30.150 29.852 0.298 RESID 548 (R): H 8.266 8.266 7.735 0.531 RESID 549 (A): N 118.978 118.978 120.230 -1.252 RESID 549 (A): HA 4.279 4.279 4.353 -0.074 RESID 549 (A): C 178.745 178.745 177.831 0.914 RESID 549 (A): CA 52.652 52.652 51.749 0.903 RESID 549 (A): CB 18.947 18.947 19.193 -0.246 RESID 549 (A): H 7.416 7.416 7.369 0.047 RESID 550 (L): N 119.842 119.842 122.007 -2.165 RESID 550 (L): HA 4.531 4.531 4.486 0.045 RESID 550 (L): CA 53.313 53.313 53.015 0.298 RESID 550 (L): CB 42.418 42.418 42.115 0.303 RESID 550 (L): H 7.138 7.138 7.186 -0.048 RESID 551 (P): HA 4.789 4.789 4.714 0.075 RESID 551 (P): CA 61.784 61.784 61.547 0.237 RESID 551 (P): CB 31.342 31.342 31.657 -0.315 RESID 552 (P): HA 4.115 4.115 4.153 -0.038 RESID 552 (P): CA 66.346 66.346 65.803 0.543 RESID 552 (P): CB 33.383 33.383 31.808 1.575 RESID 553 (R): C 179.024 179.024 178.822 0.202 RESID 553 (R): CA 59.454 59.454 58.954 0.500 RESID 553 (R): CB 29.694 29.694 29.073 0.621 RESID 554 (E): N 119.712 119.712 119.481 0.231 RESID 554 (E): HA 4.366 4.366 4.108 0.258 RESID 554 (E): C 178.437 178.437 178.777 -0.340 RESID 554 (E): CA 58.362 58.362 59.411 -1.049 RESID 554 (E): CB 29.727 29.727 28.725 1.002 RESID 554 (E): H 7.526 7.526 8.730 -1.204 RESID 555 (R): N 120.112 120.112 119.263 0.849 RESID 555 (R): HA 3.845 3.845 4.086 -0.241 RESID 555 (R): C 177.902 177.902 178.602 -0.700 RESID 555 (R): CA 60.362 60.362 59.793 0.569 RESID 555 (R): CB 30.295 30.295 29.794 0.500 RESID 555 (R): H 8.452 8.452 8.767 -0.315 RESID 556 (S): N 111.829 111.829 116.200 -4.371 RESID 556 (S): HA 4.138 4.138 4.254 -0.116 RESID 556 (S): C 177.151 177.151 176.127 1.024 RESID 556 (S): CA 61.661 61.661 61.965 -0.305 RESID 556 (S): CB 62.874 62.874 62.716 0.158 RESID 556 (S): H 8.200 8.200 7.603 0.597 RESID 557 (R): N 122.459 122.459 121.955 0.504 RESID 557 (R): HA 4.068 4.068 4.014 0.054 RESID 557 (R): C 178.190 178.190 178.408 -0.218 RESID 557 (R): CA 59.121 59.121 59.660 -0.539 RESID 557 (R): CB 30.508 30.508 30.329 0.179 RESID 557 (R): H 7.589 7.589 7.737 -0.148 RESID 558 (L): N 117.826 117.826 120.738 -2.912 RESID 558 (L): HA 4.109 4.109 4.144 -0.035 RESID 558 (L): C 177.217 177.217 177.713 -0.496 RESID 558 (L): CA 57.778 57.778 57.725 0.053 RESID 558 (L): CB 42.428 42.428 42.301 0.127 RESID 558 (L): H 8.034 8.034 8.317 -0.283 RESID 559 (L): N 112.187 112.187 116.642 -4.455 RESID 559 (L): HA 4.211 4.211 4.344 -0.133 RESID 559 (L): C 179.037 179.037 177.490 1.547 RESID 559 (L): CA 56.250 56.250 55.078 1.173 RESID 559 (L): CB 41.186 41.186 41.560 -0.374 RESID 559 (L): H 7.844 7.844 7.719 0.125 RESID 560 (G): N 104.550 104.550 107.621 -3.071 RESID 560 (G): C 173.292 173.292 173.650 -0.358 RESID 560 (G): CA 45.525 45.525 45.236 0.289 RESID 560 (G): H 7.565 7.565 7.744 -0.179 RESID 561 (D): N 120.720 120.720 122.332 -1.612 RESID 561 (D): HA 4.896 4.896 4.838 0.058 RESID 561 (D): C 174.791 174.791 175.965 -1.174 RESID 561 (D): CA 52.557 52.557 53.186 -0.629 RESID 561 (D): CB 42.146 42.146 42.670 -0.524 RESID 561 (D): H 7.255 7.255 8.390 -1.135 RESID 562 (A): N 126.814 126.814 129.855 -3.041 RESID 562 (A): HA 4.041 4.041 4.065 -0.024 RESID 562 (A): C 180.100 180.100 178.552 1.548 RESID 562 (A): CA 55.682 55.682 54.684 0.998 RESID 562 (A): CB 18.903 18.903 19.034 -0.131 RESID 562 (A): H 8.674 8.674 8.868 -0.194 RESID 563 (K): N 118.169 118.169 119.820 -1.651 RESID 563 (K): HA 4.157 4.157 4.058 0.099 RESID 563 (K): C 179.513 179.513 178.413 1.100 RESID 563 (K): CA 59.404 59.404 59.303 0.101 RESID 563 (K): CB 31.966 31.966 32.627 -0.661 RESID 563 (K): H 8.143 8.143 8.009 0.134 RESID 564 (E): N 121.540 121.540 120.214 1.326 RESID 564 (E): HA 4.265 4.265 4.038 0.227 RESID 564 (E): C 179.400 179.400 179.165 0.235 RESID 564 (E): CA 58.381 58.381 59.470 -1.089 RESID 564 (E): CB 29.262 29.262 29.515 -0.253 RESID 564 (E): H 7.812 7.812 8.977 -1.165 RESID 565 (L): N 120.816 120.816 120.077 0.739 RESID 565 (L): HA 4.114 4.114 3.977 0.137 RESID 565 (L): C 178.632 178.632 178.744 -0.112 RESID 565 (L): CA 58.006 58.006 57.997 0.009 RESID 565 (L): CB 41.401 41.401 41.845 -0.444 RESID 565 (L): H 8.757 8.757 7.912 0.845 RESID 566 (A): N 118.909 118.909 120.412 -1.503 RESID 566 (A): HA 3.916 3.916 3.940 -0.024 RESID 566 (A): C 178.874 178.874 179.683 -0.809 RESID 566 (A): CA 55.967 55.967 55.188 0.779 RESID 566 (A): CB 18.119 18.119 18.114 0.005 RESID 566 (A): H 8.058 8.058 7.734 0.324 RESID 567 (N): N 115.314 115.314 117.479 -2.165 RESID 567 (N): HA 4.442 4.442 4.496 -0.054 RESID 567 (N): C 176.598 176.598 177.429 -0.831 RESID 567 (N): CA 57.146 57.146 56.035 1.111 RESID 567 (N): CB 39.032 39.032 38.616 0.416 RESID 567 (N): H 7.478 7.478 8.240 -0.762 RESID 568 (I): N 117.111 117.111 119.327 -2.216 RESID 568 (I): HA 3.996 3.996 3.964 0.032 RESID 568 (I): C 179.707 179.707 177.948 1.759 RESID 568 (I): CA 63.604 63.604 62.827 0.777 RESID 568 (I): CB 37.428 37.428 37.294 0.134 RESID 568 (I): H 8.027 8.027 8.281 -0.254 RESID 569 (L): N 121.388 121.388 121.630 -0.242 RESID 569 (L): HA 4.100 4.100 4.164 -0.064 RESID 569 (L): C 179.729 179.729 180.043 -0.314 RESID 569 (L): CA 58.592 58.592 57.954 0.638 RESID 569 (L): CB 41.914 41.914 41.319 0.595 RESID 569 (L): H 8.985 8.985 8.361 0.624 RESID 570 (K): N 116.226 116.226 118.477 -2.251 RESID 570 (K): HA 3.938 3.938 4.069 -0.131 RESID 570 (K): C 177.620 177.620 178.049 -0.429 RESID 570 (K): CA 60.800 60.800 59.101 1.699 RESID 570 (K): CB 32.441 32.441 32.162 0.279 RESID 570 (K): H 8.525 8.525 8.045 0.480 RESID 571 (Y): N 120.076 120.076 117.995 2.081 RESID 571 (Y): HA 4.624 4.624 4.506 0.118 RESID 571 (Y): C 171.915 171.915 176.469 -4.554 RESID 571 (Y): CA 58.886 58.886 58.625 0.261 RESID 571 (Y): CB 38.763 38.763 38.814 -0.051 RESID 571 (Y): H 7.624 7.624 7.831 -0.207 RESID 572 (H): N 108.895 108.895 116.746 -7.851 RESID 572 (H): HA 4.191 4.191 4.646 -0.455 RESID 572 (H): C 173.852 173.852 174.095 -0.243 RESID 572 (H): CA 58.870 58.870 58.408 0.462 RESID 572 (H): CB 28.158 28.158 31.232 -3.074 RESID 572 (H): H 7.532 7.532 7.747 -0.215 RESID 573 (I): N 117.580 117.580 119.725 -2.145 RESID 573 (I): HA 5.209 5.209 4.819 0.390 RESID 573 (I): C 175.691 175.691 174.984 0.707 RESID 573 (I): CA 59.627 59.627 60.253 -0.626 RESID 573 (I): CB 40.690 40.690 39.653 1.037 RESID 573 (I): H 7.310 7.310 7.454 -0.144 RESID 574 (G): N 111.704 111.704 113.423 -1.719 RESID 574 (G): C 173.963 173.963 174.092 -0.129 RESID 574 (G): CA 43.935 43.935 43.734 0.201 RESID 574 (G): H 10.187 10.187 9.200 0.987 RESID 575 (D): N 120.565 120.565 121.910 -1.345 RESID 575 (D): HA 4.768 4.768 4.553 0.215 RESID 575 (D): C 174.774 174.774 175.770 -0.996 RESID 575 (D): CA 53.727 53.727 56.180 -2.453 RESID 575 (D): CB 40.836 40.836 41.763 -0.927 RESID 575 (D): H 8.356 8.356 8.838 -0.482 RESID 576 (E): N 114.303 114.303 115.084 -0.781 RESID 576 (E): HA 4.471 4.471 4.440 0.031 RESID 576 (E): C 175.374 175.374 175.076 0.298 RESID 576 (E): CA 54.487 54.487 54.546 -0.059 RESID 576 (E): CB 33.319 33.319 32.146 1.173 RESID 576 (E): H 7.271 7.271 7.818 -0.547 RESID 577 (I): N 120.967 120.967 122.421 -1.454 RESID 577 (I): HA 3.577 3.577 4.601 -1.024 RESID 577 (I): C 174.824 174.824 175.715 -0.891 RESID 577 (I): CA 62.328 62.328 61.538 0.790 RESID 577 (I): CB 38.410 38.410 38.253 0.157 RESID 577 (I): H 8.498 8.498 8.599 -0.101 RESID 578 (L): N 132.772 132.772 130.735 2.037 RESID 578 (L): HA 4.772 4.772 4.812 -0.040 RESID 578 (L): C 174.159 174.159 174.693 -0.534 RESID 578 (L): CA 53.897 53.897 54.016 -0.119 RESID 578 (L): CB 44.049 44.049 44.424 -0.375 RESID 578 (L): H 7.992 7.992 8.284 -0.292 RESID 579 (V): N 118.382 118.382 125.764 -7.382 RESID 579 (V): HA 4.771 4.771 4.492 0.280 RESID 579 (V): C 178.418 178.418 176.841 1.577 RESID 579 (V): CA 59.503 59.503 60.780 -1.277 RESID 579 (V): CB 33.434 33.434 34.789 -1.355 RESID 579 (V): H 7.954 7.954 8.567 -0.613 RESID 580 (S): N 121.875 121.875 119.981 1.894 RESID 580 (S): HA 3.838 3.838 4.235 -0.397 RESID 580 (S): C 177.145 177.145 175.716 1.429 RESID 580 (S): CA 62.909 62.909 61.956 0.953 RESID 580 (S): CB 62.215 62.215 63.081 -0.866 RESID 580 (S): H 11.083 11.083 9.666 1.417 RESID 581 (G): N 107.458 107.458 105.637 1.821 RESID 581 (G): C 174.750 174.750 174.777 -0.027 RESID 581 (G): CA 45.939 45.939 45.039 0.900 RESID 581 (G): H 8.277 8.277 8.394 -0.117 RESID 582 (G): N 107.852 107.852 108.644 -0.792 RESID 582 (G): C 174.378 174.378 175.200 -0.822 RESID 582 (G): CA 44.526 44.526 44.425 0.101 RESID 582 (G): H 8.246 8.246 7.961 0.285 RESID 583 (I): N 120.968 120.968 121.132 -0.164 RESID 583 (I): HA 3.817 3.817 3.747 0.070 RESID 583 (I): C 175.640 175.640 177.549 -1.909 RESID 583 (I): CA 62.947 62.947 63.970 -1.023 RESID 583 (I): CB 39.088 39.088 38.452 0.636 RESID 583 (I): H 7.306 7.306 7.404 -0.098 RESID 584 (G): N 112.093 112.093 106.824 5.269 RESID 584 (G): C 173.086 173.086 173.806 -0.720 RESID 584 (G): CA 45.544 45.544 46.360 -0.816 RESID 584 (G): H 7.947 7.947 8.316 -0.369 RESID 585 (A): N 125.044 125.044 123.042 2.002 RESID 585 (A): HA 4.314 4.314 4.746 -0.432 RESID 585 (A): C 177.355 177.355 175.180 2.175 RESID 585 (A): CA 54.149 54.149 51.820 2.329 RESID 585 (A): CB 19.671 19.671 21.734 -2.063 RESID 585 (A): H 8.295 8.295 7.974 0.321 RESID 586 (L): N 118.525 118.525 119.757 -1.232 RESID 586 (L): HA 4.713 4.713 5.072 -0.359 RESID 586 (L): C 175.568 175.568 174.937 0.631 RESID 586 (L): CA 56.164 56.164 54.725 1.439 RESID 586 (L): CB 43.695 43.695 45.931 -2.236 RESID 586 (L): H 7.804 7.804 8.104 -0.300 RESID 587 (V): N 128.017 128.017 126.146 1.871 RESID 587 (V): HA 4.303 4.303 4.408 -0.105 RESID 587 (V): C 174.137 174.137 174.370 -0.233 RESID 587 (V): CA 61.394 61.394 61.104 0.290 RESID 587 (V): CB 35.715 35.715 35.875 -0.160 RESID 587 (V): H 9.514 9.514 9.292 0.222 RESID 588 (R): N 125.361 125.361 126.657 -1.296 RESID 588 (R): HA 5.264 5.264 4.556 0.708 RESID 588 (R): C 174.993 174.993 175.534 -0.541 RESID 588 (R): CA 54.767 54.767 55.712 -0.945 RESID 588 (R): CB 30.134 30.134 30.208 -0.074 RESID 588 (R): H 8.616 8.616 8.550 0.066 RESID 589 (L): N 128.011 128.011 127.552 0.459 RESID 589 (L): HA 4.568 4.568 4.657 -0.089 RESID 589 (L): C 174.937 174.937 175.344 -0.407 RESID 589 (L): CA 53.169 53.169 53.737 -0.568 RESID 589 (L): CB 46.013 46.013 44.539 1.474 RESID 589 (L): H 8.814 8.814 9.121 -0.307 RESID 590 (K): N 129.467 129.467 125.603 3.864 RESID 590 (K): HA 4.028 4.028 4.765 -0.737 RESID 590 (K): C 174.523 174.523 176.449 -1.926 RESID 590 (K): CA 58.450 58.450 55.712 2.738 RESID 590 (K): CB 32.398 32.398 33.151 -0.753 RESID 590 (K): H 9.414 9.414 8.761 0.653 RESID 591 (S): N 121.877 121.877 117.755 4.122 RESID 591 (S): HA 5.622 5.622 5.091 0.531 RESID 591 (S): C 178.072 178.072 176.047 2.025 RESID 591 (S): CA 58.281 58.281 56.502 1.778 RESID 591 (S): CB 67.446 67.446 66.233 1.213 RESID 591 (S): H 7.965 7.965 8.538 -0.573 RESID 592 (L): N 121.378 121.378 120.538 0.840 RESID 592 (L): HA 4.303 4.303 4.282 0.021 RESID 592 (L): C 178.509 178.509 178.515 -0.006 RESID 592 (L): CA 57.264 57.264 57.027 0.237 RESID 592 (L): CB 41.391 41.391 41.214 0.177 RESID 592 (L): H 9.327 9.327 8.858 0.469 RESID 593 (Q): N 119.354 119.354 118.142 1.212 RESID 593 (Q): C 176.197 176.197 177.318 -1.121 RESID 593 (Q): CA 56.498 56.498 57.873 -1.375 RESID 593 (Q): CB 27.279 27.279 29.554 -2.275 RESID 593 (Q): H 7.526 7.526 8.047 -0.521 RESID 594 (G): N 109.497 109.497 107.339 2.158 RESID 594 (G): C 174.379 174.379 174.390 -0.011 RESID 594 (G): CA 45.468 45.468 44.918 0.550 RESID 594 (G): H 7.632 7.632 7.828 -0.196 RESID 595 (D): N 121.403 121.403 121.613 -0.210 RESID 595 (D): HA 4.900 4.900 4.816 0.084 RESID 595 (D): C 177.399 177.399 175.528 1.871 RESID 595 (D): CA 54.569 54.569 53.492 1.077 RESID 595 (D): CB 41.291 41.291 42.506 -1.215 RESID 595 (D): H 8.835 8.835 8.131 0.704 RESID 596 (K): N 119.362 119.362 118.338 1.024 RESID 596 (K): HA 5.044 5.044 4.757 0.287 RESID 596 (K): C 176.620 176.620 175.667 0.953 RESID 596 (K): CA 56.128 56.128 55.186 0.942 RESID 596 (K): CB 33.880 33.880 34.376 -0.496 RESID 596 (K): H 9.018 9.018 8.437 0.581 RESID 597 (L): N 125.543 125.543 125.183 0.360 RESID 597 (L): HA 4.354 4.354 4.498 -0.144 RESID 597 (L): C 176.218 176.218 175.004 1.214 RESID 597 (L): CA 53.937 53.937 53.894 0.043 RESID 597 (L): CB 45.114 45.114 43.373 1.741 RESID 597 (L): H 9.304 9.304 9.232 0.072 RESID 598 (E): N 121.122 121.122 126.275 -5.153 RESID 598 (E): HA 4.638 4.638 4.368 0.270 RESID 598 (E): C 175.099 175.099 175.353 -0.254 RESID 598 (E): CA 55.729 55.729 55.895 -0.166 RESID 598 (E): CB 30.554 30.554 29.525 1.029 RESID 598 (E): H 8.314 8.314 9.453 -1.139 RESID 599 (V): N 130.705 130.705 128.390 2.315 RESID 599 (V): HA 5.043 5.043 5.194 -0.151 RESID 599 (V): C 173.758 173.758 175.177 -1.419 RESID 599 (V): CA 61.106 61.106 60.580 0.526 RESID 599 (V): CB 32.772 32.772 31.941 0.831 RESID 599 (V): H 9.330 9.330 7.976 1.354 RESID 600 (S): N 119.932 119.932 123.059 -3.127 RESID 600 (S): HA 4.942 4.942 5.073 -0.131 RESID 600 (S): C 171.934 171.934 172.690 -0.756 RESID 600 (S): CA 56.624 56.624 56.285 0.339 RESID 600 (S): CB 67.420 67.420 66.474 0.946 RESID 600 (S): H 9.016 9.016 9.043 -0.027 RESID 601 (L): N 122.984 122.984 124.762 -1.778 RESID 601 (L): HA 5.047 5.047 4.876 0.171 RESID 601 (L): C 175.753 175.753 175.237 0.516 RESID 601 (L): CA 54.293 54.293 54.420 -0.127 RESID 601 (L): CB 45.099 45.099 43.802 1.297 RESID 601 (L): H 7.919 7.919 8.877 -0.958 RESID 602 (K): N 126.471 126.471 126.980 -0.509 RESID 602 (K): HA 4.455 4.455 4.706 -0.251 RESID 602 (K): CA 55.698 55.698 55.367 0.331 RESID 602 (K): CB 35.012 35.012 35.037 -0.025 RESID 602 (K): H 8.335 8.335 8.744 -0.409 RESID 603 (N): HA 4.293 4.293 4.387 -0.094 RESID 603 (N): C 174.155 174.155 174.645 -0.490 RESID 603 (N): CA 54.747 54.747 54.209 0.538 RESID 603 (N): CB 37.176 37.176 37.441 -0.265 RESID 604 (N): N 108.810 108.810 109.870 -1.060 RESID 604 (N): HA 4.167 4.167 4.337 -0.170 RESID 604 (N): C 173.758 173.758 173.729 0.029 RESID 604 (N): CA 55.175 55.175 54.783 0.392 RESID 604 (N): CB 38.207 38.207 38.086 0.121 RESID 604 (N): H 8.680 8.680 8.583 0.097 RESID 605 (V): N 121.572 121.572 120.456 1.116 RESID 605 (V): HA 4.288 4.288 4.309 -0.021 RESID 605 (V): C 176.336 176.336 175.414 0.922 RESID 605 (V): CA 62.139 62.139 61.354 0.785 RESID 605 (V): CB 34.436 34.436 33.154 1.282 RESID 605 (V): H 7.908 7.908 7.773 0.135 RESID 606 (V): N 133.223 133.223 128.869 4.354 RESID 606 (V): HA 4.627 4.627 4.526 0.101 RESID 606 (V): C 174.704 174.704 175.749 -1.045 RESID 606 (V): CA 61.787 61.787 62.991 -1.204 RESID 606 (V): CB 32.211 32.211 32.668 -0.457 RESID 606 (V): H 9.418 9.418 8.862 0.556 RESID 607 (S): N 120.743 120.743 120.183 0.560 RESID 607 (S): HA 5.365 5.365 5.151 0.214 RESID 607 (S): C 171.934 171.934 172.466 -0.532 RESID 607 (S): CA 56.958 56.958 56.896 0.062 RESID 607 (S): CB 66.469 66.469 66.085 0.384 RESID 607 (S): H 9.123 9.123 8.881 0.242 RESID 608 (V): N 121.138 121.138 122.251 -1.113 RESID 608 (V): HA 4.780 4.780 4.535 0.245 RESID 608 (V): C 173.903 173.903 174.593 -0.690 RESID 608 (V): CA 57.399 57.399 59.782 -2.383 RESID 608 (V): CB 33.962 33.962 33.483 0.478 RESID 608 (V): H 9.144 9.144 8.982 0.162 RESID 609 (N): N 128.266 128.266 127.712 0.554 RESID 609 (N): HA 4.265 4.265 4.240 0.025 RESID 609 (N): C 175.296 175.296 174.687 0.609 RESID 609 (N): CA 54.008 54.008 54.443 -0.435 RESID 609 (N): CB 35.921 35.921 36.303 -0.382 RESID 609 (N): H 9.783 9.783 9.218 0.565 RESID 610 (K): N 107.513 107.513 112.957 -5.444 RESID 610 (K): HA 3.648 3.648 3.921 -0.273 RESID 610 (K): C 175.617 175.617 175.701 -0.084 RESID 610 (K): CA 58.403 58.403 58.475 -0.072 RESID 610 (K): CB 30.521 30.521 32.129 -1.608 RESID 610 (K): H 8.302 8.302 8.532 -0.230 RESID 611 (E): N 125.401 125.401 121.015 4.386 RESID 611 (E): HA 4.799 4.799 4.643 0.156 RESID 611 (E): CA 52.906 52.906 53.723 -0.817 RESID 611 (E): H 8.565 8.565 7.429 1.136 RESID 612 (P): HA 4.686 4.686 4.586 0.100 RESID 612 (P): C 177.464 177.464 176.206 1.258 RESID 612 (P): CA 62.663 62.663 62.735 -0.072 RESID 612 (P): CB 32.151 32.151 32.391 -0.240 RESID 613 (V): N 124.842 124.842 121.372 3.470 RESID 613 (V): HA 4.284 4.284 3.953 0.331 RESID 613 (V): C 176.520 176.520 175.579 0.941 RESID 613 (V): CA 62.290 62.290 61.615 0.675 RESID 613 (V): CB 32.203 32.203 33.132 -0.929 RESID 613 (V): H 9.226 9.226 8.583 0.643 RESID 614 (A): N 132.511 132.511 130.820 1.691 RESID 614 (A): HA 4.337 4.337 4.415 -0.078 RESID 614 (A): C 178.395 178.395 177.119 1.276 RESID 614 (A): CA 54.022 54.022 53.324 0.698 RESID 614 (A): CB 19.663 19.663 20.049 -0.386 RESID 614 (A): H 8.910 8.910 8.977 -0.067 RESID 615 (E): N 115.091 115.091 117.241 -2.150 RESID 615 (E): HA 4.873 4.873 4.844 0.029 RESID 615 (E): CA 53.488 53.488 53.434 0.055 RESID 615 (E): H 6.869 6.869 7.928 -1.059 RESID 616 (P): HA 5.644 5.644 5.093 0.551 RESID 616 (P): C 177.124 177.124 176.437 0.687 RESID 616 (P): CA 62.038 62.038 62.420 -0.382 RESID 616 (P): CB 33.662 33.662 33.303 0.358 RESID 617 (D): N 114.361 114.361 115.460 -1.099 RESID 617 (D): HA 3.885 3.885 4.169 -0.284 RESID 617 (D): C 174.982 174.982 175.364 -0.382 RESID 617 (D): CA 54.875 54.875 55.421 -0.546 RESID 617 (D): CB 37.661 37.661 39.807 -2.146 RESID 617 (D): H 9.745 9.745 8.084 1.661 RESID 618 (I): N 121.057 121.057 120.705 0.352 RESID 618 (I): HA 4.039 4.039 4.048 -0.009 RESID 618 (I): C 175.857 175.857 175.022 0.835 RESID 618 (I): CA 62.841 62.841 61.178 1.663 RESID 618 (I): CB 36.496 36.496 37.551 -1.055 RESID 618 (I): H 8.754 8.754 7.470 1.284 RESID 619 (M): N 125.664 125.664 128.753 -3.089 RESID 619 (M): HA 4.604 4.604 4.441 0.163 RESID 619 (M): C 174.825 174.825 174.951 -0.126 RESID 619 (M): CA 55.006 55.006 55.572 -0.566 RESID 619 (M): CB 31.457 31.457 33.563 -2.106 RESID 619 (M): H 8.077 8.077 8.329 -0.252 RESID 620 (A): N 122.929 122.929 128.824 -5.895 RESID 620 (A): HA 4.895 4.895 4.752 0.143 RESID 620 (A): C 177.945 177.945 176.313 1.632 RESID 620 (A): CA 50.023 50.023 50.732 -0.709 RESID 620 (A): CB 23.030 23.030 21.910 1.119 RESID 620 (A): H 8.386 8.386 8.884 -0.498 RESID 621 (T): N 111.051 111.051 113.116 -2.065 RESID 621 (T): HA 4.046 4.046 4.246 -0.200 RESID 621 (T): C 176.366 176.366 175.229 1.137 RESID 621 (T): CA 64.526 64.526 64.168 0.358 RESID 621 (T): CB 68.423 68.423 68.742 -0.319 RESID 621 (T): H 9.176 9.176 8.348 0.828 RESID 622 (N): N 117.402 117.402 115.819 1.583 RESID 622 (N): HA 5.034 5.034 5.034 -0.000 RESID 622 (N): C 173.258 173.258 174.856 -1.598 RESID 622 (N): CA 51.163 51.163 53.357 -2.194 RESID 622 (N): CB 37.038 37.038 39.474 -2.436 RESID 622 (N): H 7.970 7.970 8.417 -0.447 RESID 623 (G): N 102.697 102.697 106.193 -3.496 RESID 623 (G): C 169.960 169.960 172.065 -2.105 RESID 623 (G): CA 46.700 46.700 44.752 1.948 RESID 623 (G): H 6.916 6.916 7.261 -0.345 RESID 624 (V): N 120.074 120.074 119.975 0.099 RESID 624 (V): HA 4.882 4.882 5.220 -0.338 RESID 624 (V): C 170.860 170.860 173.549 -2.689 RESID 624 (V): CA 58.597 58.597 58.672 -0.075 RESID 624 (V): CB 34.915 34.915 36.118 -1.204 RESID 624 (V): H 8.474 8.474 8.703 -0.229 RESID 625 (V): N 127.537 127.537 125.107 2.430 RESID 625 (V): HA 4.641 4.641 4.731 -0.090 RESID 625 (V): C 172.913 172.913 174.059 -1.146 RESID 625 (V): CA 60.474 60.474 60.511 -0.037 RESID 625 (V): CB 34.138 34.138 34.907 -0.769 RESID 625 (V): H 9.093 9.093 8.544 0.549 RESID 626 (H): N 124.236 124.236 125.113 -0.877 RESID 626 (H): HA 5.499 5.499 5.069 0.430 RESID 626 (H): C 175.690 175.690 175.128 0.562 RESID 626 (H): CA 53.204 53.204 54.206 -1.002 RESID 626 (H): CB 34.315 34.315 31.630 2.685 RESID 626 (H): H 8.732 8.732 8.979 -0.247 RESID 627 (V): N 124.683 124.683 126.860 -2.177 RESID 627 (V): HA 4.493 4.493 4.288 0.205 RESID 627 (V): C 176.380 176.380 175.585 0.795 RESID 627 (V): CA 64.757 64.757 63.842 0.915 RESID 627 (V): CB 32.888 32.888 31.971 0.917 RESID 627 (V): H 8.827 8.827 8.853 -0.026 RESID 628 (I): N 121.094 121.094 121.502 -0.408 RESID 628 (I): HA 5.143 5.143 4.832 0.311 RESID 628 (I): C 175.099 175.099 175.977 -0.878 RESID 628 (I): CA 60.255 60.255 59.247 1.008 RESID 628 (I): CB 42.613 42.613 41.374 1.239 RESID 628 (I): H 8.650 8.650 8.736 -0.086 RESID 629 (T): N 108.406 108.406 113.070 -4.664 RESID 629 (T): HA 4.666 4.666 4.558 0.108 RESID 629 (T): C 173.079 173.079 174.100 -1.021 RESID 629 (T): CA 61.373 61.373 61.811 -0.438 RESID 629 (T): CB 68.776 68.776 69.393 -0.617 RESID 629 (T): H 9.359 9.359 8.795 0.564 RESID 630 (N): N 117.726 117.726 117.667 0.059 RESID 630 (N): HA 4.820 4.820 4.838 -0.018 RESID 630 (N): C 172.152 172.152 173.022 -0.870 RESID 630 (N): CA 52.538 52.538 51.878 0.660 RESID 630 (N): CB 43.071 43.071 40.324 2.748 RESID 630 (N): H 7.404 7.404 7.566 -0.162 RESID 631 (V): N 118.213 118.213 119.918 -1.705 RESID 631 (V): HA 3.988 3.988 4.337 -0.349 RESID 631 (V): C 176.686 176.686 174.488 2.198 RESID 631 (V): CA 62.358 62.358 60.047 2.311 RESID 631 (V): CB 32.611 32.611 33.361 -0.750 RESID 631 (V): H 8.137 8.137 8.271 -0.134 RESID 632 (L): N 132.179 132.179 128.937 3.242 RESID 632 (L): HA 4.209 4.209 4.226 -0.017 RESID 632 (L): C 175.569 175.569 176.159 -0.590 RESID 632 (L): CA 55.215 55.215 54.699 0.516 RESID 632 (L): CB 41.473 41.473 40.597 0.876 RESID 632 (L): H 10.917 10.917 8.079 2.838 RESID 633 (Q): N 115.538 115.538 124.617 -9.079 RESID 633 (Q): HA 4.781 4.781 4.748 0.033 RESID 633 (Q): CA 52.392 52.392 52.689 -0.297 RESID 633 (Q): H 7.765 7.765 8.186 -0.421 N HA C CA CB H RESID 503 (G): 1.908 ----- 0.318 -0.131 ----- -0.089 RESID 504 (T): -5.034 -0.455 -0.202 1.649 2.187 1.019 RESID 505 (V): 1.686 -0.453 -0.487 1.151 0.206 1.048 RESID 506 (M): -3.912 0.187 -0.261 -0.705 -0.118 -1.277 RESID 507 (D): -0.113 -0.198 1.197 0.696 -0.471 -0.125 RESID 508 (V): 1.035 -0.132 0.930 -0.437 -0.217 0.010 RESID 509 (L): -0.242 -0.300 0.611 -0.395 0.492 -0.325 RESID 510 (K): -1.328 -0.403 -0.178 1.464 0.366 0.832 RESID 511 (G): -3.533 ----- -0.883 0.607 ----- -0.209 RESID 512 (D): 1.233 0.325 ----- 0.190 0.913 -0.124 RESID 513 (N): ----- 0.081 -0.021 0.118 -0.719 ----- RESID 514 (R): -0.211 -0.194 -3.284 -0.832 0.447 0.685 RESID 515 (F): -5.287 1.074 -1.322 -0.985 0.985 -1.216 RESID 516 (S): 0.107 -0.136 2.327 0.559 -0.478 -0.289 RESID 517 (M): 4.624 -0.125 0.327 0.948 -0.806 1.813 RESID 518 (L): 2.566 -0.149 -0.111 -0.006 -0.174 0.912 RESID 519 (V): -0.111 -0.307 0.013 1.585 1.351 0.795 RESID 520 (A): -0.282 0.176 1.190 0.107 -0.070 -0.072 RESID 521 (A): 1.421 0.191 -0.771 -0.143 -0.687 0.529 RESID 522 (I): 1.177 -0.228 0.039 0.524 0.730 0.273 RESID 523 (Q): -1.068 0.176 1.820 -0.154 -1.048 -0.340 RESID 524 (S): 3.829 -0.109 -0.159 1.229 -0.174 0.524 RESID 525 (A): -2.528 -0.064 -0.482 -0.335 -0.118 0.422 RESID 526 (G): -1.445 ----- 1.711 1.408 ----- -0.179 RESID 527 (L): 0.036 -0.283 -1.800 0.801 4.151 -0.090 RESID 528 (T): 2.743 -0.428 -0.412 0.852 0.230 -0.481 RESID 529 (E): -2.339 -0.085 1.387 0.523 -0.339 -0.270 RESID 530 (T): 0.531 -0.322 -0.194 0.924 0.286 0.241 RESID 531 (L): -1.846 -0.143 -0.333 0.604 0.965 -0.169 RESID 532 (N): 1.569 0.432 -0.574 -1.730 1.781 0.382 RESID 533 (R): -0.903 0.189 -0.050 -0.569 2.000 -0.138 RESID 534 (E): -1.760 -0.058 -0.080 0.424 -0.007 0.009 RESID 535 (G): 0.217 ----- -1.648 -0.659 ----- -0.360 RESID 536 (V): -2.746 -0.323 -0.082 -1.193 0.403 -0.548 RESID 537 (Y): -4.281 0.296 1.500 -0.140 0.069 -0.740 RESID 538 (T): -2.874 -0.044 0.205 0.248 1.361 -0.888 RESID 539 (V): -0.423 -0.046 -0.454 0.429 1.406 0.133 RESID 540 (F): 1.137 0.297 -1.881 0.968 -1.108 0.133 RESID 541 (A): -3.808 -0.145 ----- -0.160 4.088 0.050 RESID 542 (P): ----- 0.081 0.521 -1.277 0.032 ----- RESID 543 (T): -4.140 -0.095 0.170 0.382 1.376 -0.711 RESID 544 (N): 0.687 0.106 0.779 -1.142 -1.178 0.045 RESID 545 (E): -0.239 ----- 0.943 1.551 0.217 0.106 RESID 546 (A): -0.217 -0.062 0.551 0.461 1.331 0.035 RESID 547 (F): -1.659 -0.317 0.997 0.989 1.193 -0.196 RESID 548 (R): -0.804 -0.209 -0.435 1.926 0.298 0.531 RESID 549 (A): -1.252 -0.074 0.914 0.903 -0.246 0.047 RESID 550 (L): -2.165 0.045 ----- 0.298 0.303 -0.048 RESID 551 (P): ----- 0.075 ----- 0.237 -0.315 ----- RESID 552 (P): ----- -0.038 ----- 0.543 1.575 ----- RESID 553 (R): ----- ----- 0.202 0.500 0.621 ----- RESID 554 (E): 0.231 0.258 -0.340 -1.049 1.002 -1.204 RESID 555 (R): 0.849 -0.241 -0.700 0.569 0.500 -0.315 RESID 556 (S): -4.371 -0.116 1.024 -0.305 0.158 0.597 RESID 557 (R): 0.504 0.054 -0.218 -0.539 0.179 -0.148 RESID 558 (L): -2.912 -0.035 -0.496 0.053 0.127 -0.283 RESID 559 (L): -4.455 -0.133 1.547 1.173 -0.374 0.125 RESID 560 (G): -3.071 ----- -0.358 0.289 ----- -0.179 RESID 561 (D): -1.612 0.058 -1.174 -0.629 -0.524 -1.135 RESID 562 (A): -3.041 -0.024 1.548 0.998 -0.131 -0.194 RESID 563 (K): -1.651 0.099 1.100 0.101 -0.661 0.134 RESID 564 (E): 1.326 0.227 0.235 -1.089 -0.253 -1.165 RESID 565 (L): 0.739 0.137 -0.112 0.009 -0.444 0.845 RESID 566 (A): -1.503 -0.024 -0.809 0.779 0.005 0.324 RESID 567 (N): -2.165 -0.054 -0.831 1.111 0.416 -0.762 RESID 568 (I): -2.216 0.032 1.759 0.777 0.134 -0.254 RESID 569 (L): -0.242 -0.064 -0.314 0.638 0.595 0.624 RESID 570 (K): -2.251 -0.131 -0.429 1.699 0.279 0.480 RESID 571 (Y): 2.081 0.118 -4.554 0.261 -0.051 -0.207 RESID 572 (H): -7.851 -0.455 -0.243 0.462 -3.074 -0.215 RESID 573 (I): -2.145 0.390 0.707 -0.626 1.037 -0.144 RESID 574 (G): -1.719 ----- -0.129 0.201 ----- 0.987 RESID 575 (D): -1.345 0.215 -0.996 -2.453 -0.927 -0.482 RESID 576 (E): -0.781 0.031 0.298 -0.059 1.173 -0.547 RESID 577 (I): -1.454 -1.024 -0.891 0.790 0.157 -0.101 RESID 578 (L): 2.037 -0.040 -0.534 -0.119 -0.375 -0.292 RESID 579 (V): -7.382 0.280 1.577 -1.277 -1.355 -0.613 RESID 580 (S): 1.894 -0.397 1.429 0.953 -0.866 1.417 RESID 581 (G): 1.821 ----- -0.027 0.900 ----- -0.117 RESID 582 (G): -0.792 ----- -0.822 0.101 ----- 0.285 RESID 583 (I): -0.164 0.070 -1.909 -1.023 0.636 -0.098 RESID 584 (G): 5.269 ----- -0.720 -0.816 ----- -0.369 RESID 585 (A): 2.002 -0.432 2.175 2.329 -2.063 0.321 RESID 586 (L): -1.232 -0.359 0.631 1.439 -2.236 -0.300 RESID 587 (V): 1.871 -0.105 -0.233 0.290 -0.160 0.222 RESID 588 (R): -1.296 0.708 -0.541 -0.945 -0.074 0.066 RESID 589 (L): 0.459 -0.089 -0.407 -0.568 1.474 -0.307 RESID 590 (K): 3.864 -0.737 -1.926 2.738 -0.753 0.653 RESID 591 (S): 4.122 0.531 2.025 1.778 1.213 -0.573 RESID 592 (L): 0.840 0.021 -0.006 0.237 0.177 0.469 RESID 593 (Q): 1.212 ----- -1.121 -1.375 -2.275 -0.521 RESID 594 (G): 2.158 ----- -0.011 0.550 ----- -0.196 RESID 595 (D): -0.210 0.084 1.871 1.077 -1.215 0.704 RESID 596 (K): 1.024 0.287 0.953 0.942 -0.496 0.581 RESID 597 (L): 0.360 -0.144 1.214 0.043 1.741 0.072 RESID 598 (E): -5.153 0.270 -0.254 -0.166 1.029 -1.139 RESID 599 (V): 2.315 -0.151 -1.419 0.526 0.831 1.354 RESID 600 (S): -3.127 -0.131 -0.756 0.339 0.946 -0.027 RESID 601 (L): -1.778 0.171 0.516 -0.127 1.297 -0.958 RESID 602 (K): -0.509 -0.251 ----- 0.331 -0.025 -0.409 RESID 603 (N): ----- -0.094 -0.490 0.538 -0.265 ----- RESID 604 (N): -1.060 -0.170 0.029 0.392 0.121 0.097 RESID 605 (V): 1.116 -0.021 0.922 0.785 1.282 0.135 RESID 606 (V): 4.354 0.101 -1.045 -1.204 -0.457 0.556 RESID 607 (S): 0.560 0.214 -0.532 0.062 0.384 0.242 RESID 608 (V): -1.113 0.245 -0.690 -2.383 0.478 0.162 RESID 609 (N): 0.554 0.025 0.609 -0.435 -0.382 0.565 RESID 610 (K): -5.444 -0.273 -0.084 -0.072 -1.608 -0.230 RESID 611 (E): 4.386 0.156 ----- -0.817 ----- 1.136 RESID 612 (P): ----- 0.100 1.258 -0.072 -0.240 ----- RESID 613 (V): 3.470 0.331 0.941 0.675 -0.929 0.643 RESID 614 (A): 1.691 -0.078 1.276 0.698 -0.386 -0.067 RESID 615 (E): -2.150 0.029 ----- 0.055 ----- -1.059 RESID 616 (P): ----- 0.551 0.687 -0.382 0.358 ----- RESID 617 (D): -1.099 -0.284 -0.382 -0.546 -2.146 1.661 RESID 618 (I): 0.352 -0.009 0.835 1.663 -1.055 1.284 RESID 619 (M): -3.089 0.163 -0.126 -0.566 -2.106 -0.252 RESID 620 (A): -5.895 0.143 1.632 -0.709 1.119 -0.498 RESID 621 (T): -2.065 -0.200 1.137 0.358 -0.319 0.828 RESID 622 (N): 1.583 -0.000 -1.598 -2.194 -2.436 -0.447 RESID 623 (G): -3.496 ----- -2.105 1.948 ----- -0.345 RESID 624 (V): 0.099 -0.338 -2.689 -0.075 -1.204 -0.229 RESID 625 (V): 2.430 -0.090 -1.146 -0.037 -0.769 0.549 RESID 626 (H): -0.877 0.430 0.562 -1.002 2.685 -0.247 RESID 627 (V): -2.177 0.205 0.795 0.915 0.917 -0.026 RESID 628 (I): -0.408 0.311 -0.878 1.008 1.239 -0.086 RESID 629 (T): -4.664 0.108 -1.021 -0.438 -0.617 0.564 RESID 630 (N): 0.059 -0.018 -0.870 0.660 2.748 -0.162 RESID 631 (V): -1.705 -0.349 2.198 2.311 -0.750 -0.134 RESID 632 (L): 3.242 -0.017 -0.590 0.516 0.876 2.838 RESID 633 (Q): -9.079 0.033 ----- -0.297 ----- -0.421 DATA CS_STAT_INFO N RMS: 2.695 ppm Count: 123 Average Difference: 0.650 +/- 2.626 ppm DATA CS_STAT_INFO HA RMS: 0.309 ppm Count: 136 Average Difference: 0.017 +/- 0.310 ppm DATA CS_STAT_INFO C RMS: 1.131 ppm Count: 123 Average Difference: 0.007 +/- 1.135 ppm DATA CS_STAT_INFO CA RMS: 0.950 ppm Count: 132 Average Difference: -0.212 +/- 0.930 ppm DATA CS_STAT_INFO CB RMS: 1.176 ppm Count: 118 Average Difference: -0.150 +/- 1.171 ppm DATA CS_STAT_INFO HN RMS: 0.649 ppm Count: 123 Average Difference: -0.047 +/- 0.650 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 502 (M): C 175.880 175.880 176.140 -0.260 RESID 502 (M): CA 55.950 55.950 55.495 0.455 RESID 502 (M): CB 34.203 34.203 33.804 0.399 RESID 503 (G): N 111.090 111.090 105.757 5.333 RESID 503 (G): C 174.009 174.009 173.173 0.836 RESID 503 (G): CA 44.477 44.477 44.997 -0.520 RESID 503 (G): H 8.375 8.375 8.182 0.193 RESID 504 (T): N 111.543 111.543 113.826 -2.283 RESID 504 (T): HA 4.437 4.437 4.721 -0.284 RESID 504 (T): C 176.361 176.361 176.460 -0.099 RESID 504 (T): CA 61.972 61.972 61.265 0.707 RESID 504 (T): CB 73.041 73.041 71.354 1.687 RESID 504 (T): H 9.227 9.227 7.954 1.273 RESID 505 (V): N 118.236 118.236 120.714 -2.478 RESID 505 (V): HA 3.253 3.253 3.640 -0.387 RESID 505 (V): C 177.287 177.287 177.938 -0.651 RESID 505 (V): CA 67.124 67.124 67.025 0.099 RESID 505 (V): CB 31.497 31.497 31.287 0.210 RESID 505 (V): H 9.896 9.896 8.534 1.362 RESID 506 (M): N 114.146 114.146 117.572 -3.426 RESID 506 (M): HA 4.358 4.358 4.027 0.331 RESID 506 (M): C 178.126 178.126 177.737 0.389 RESID 506 (M): CA 56.050 56.050 57.860 -1.810 RESID 506 (M): CB 30.608 30.608 31.482 -0.874 RESID 506 (M): H 6.970 6.970 8.087 -1.117 RESID 507 (D): N 120.413 120.413 119.569 0.844 RESID 507 (D): HA 4.253 4.253 4.413 -0.160 RESID 507 (D): C 179.824 179.824 179.128 0.696 RESID 507 (D): CA 58.147 58.147 57.130 1.017 RESID 507 (D): CB 40.478 40.478 40.776 -0.298 RESID 507 (D): H 7.433 7.433 7.709 -0.276 RESID 508 (V): N 121.366 121.366 120.275 1.091 RESID 508 (V): HA 3.565 3.565 3.712 -0.147 RESID 508 (V): C 179.112 179.112 178.114 0.998 RESID 508 (V): CA 66.149 66.149 66.580 -0.431 RESID 508 (V): CB 31.570 31.570 31.918 -0.348 RESID 508 (V): H 8.157 8.157 7.412 0.745 RESID 509 (L): N 117.252 117.252 119.262 -2.010 RESID 509 (L): HA 4.022 4.022 4.293 -0.271 RESID 509 (L): C 179.092 179.092 178.181 0.911 RESID 509 (L): CA 57.344 57.344 57.551 -0.207 RESID 509 (L): CB 41.922 41.922 41.166 0.756 RESID 509 (L): H 7.859 7.859 8.260 -0.401 RESID 510 (K): N 114.815 114.815 115.155 -0.340 RESID 510 (K): HA 3.954 3.954 4.329 -0.375 RESID 510 (K): C 178.026 178.026 178.071 -0.045 RESID 510 (K): CA 59.144 59.144 57.302 1.842 RESID 510 (K): CB 32.697 32.697 32.788 -0.092 RESID 510 (K): H 8.376 8.376 7.472 0.904 RESID 511 (G): N 104.635 104.635 106.837 -2.202 RESID 511 (G): C 172.558 172.558 173.611 -1.053 RESID 511 (G): CA 45.505 45.505 44.932 0.573 RESID 511 (G): H 7.593 7.593 7.551 0.042 RESID 512 (D): N 120.111 120.111 118.161 1.950 RESID 512 (D): HA 4.995 4.995 4.712 0.283 RESID 512 (D): CA 52.583 52.583 52.375 0.208 RESID 512 (D): CB 43.957 43.957 43.394 0.563 RESID 512 (D): H 7.065 7.065 7.242 -0.177 RESID 513 (N): HA 4.448 4.448 4.448 0.000 RESID 513 (N): C 176.736 176.736 176.840 -0.104 RESID 513 (N): CA 55.892 55.892 55.941 -0.049 RESID 513 (N): CB 38.085 38.085 38.794 -0.709 RESID 514 (R): N 118.917 118.917 120.501 -1.584 RESID 514 (R): HA 4.169 4.169 4.106 0.063 RESID 514 (R): C 176.145 176.145 178.591 -2.446 RESID 514 (R): CA 58.062 58.062 58.990 -0.928 RESID 514 (R): CB 30.666 30.666 30.187 0.479 RESID 514 (R): H 8.581 8.581 7.655 0.926 RESID 515 (F): N 113.226 113.226 117.821 -4.595 RESID 515 (F): HA 5.779 5.779 4.622 1.157 RESID 515 (F): C 176.587 176.587 178.197 -1.610 RESID 515 (F): CA 56.064 56.064 57.222 -1.158 RESID 515 (F): CB 38.571 38.571 37.901 0.670 RESID 515 (F): H 7.600 7.600 9.076 -1.476 RESID 516 (S): N 116.620 116.620 115.244 1.376 RESID 516 (S): HA 4.049 4.049 4.319 -0.270 RESID 516 (S): C 178.564 178.564 176.260 2.304 RESID 516 (S): CA 62.683 62.683 60.999 1.684 RESID 516 (S): CB 62.150 62.150 62.771 -0.621 RESID 516 (S): H 7.532 7.532 7.833 -0.301 RESID 517 (M): N 124.356 124.356 120.352 4.004 RESID 517 (M): HA 3.991 3.991 4.102 -0.111 RESID 517 (M): C 178.066 178.066 177.843 0.223 RESID 517 (M): CA 59.462 59.462 58.571 0.891 RESID 517 (M): CB 31.596 31.596 32.414 -0.818 RESID 517 (M): H 9.291 9.291 7.507 1.784 RESID 518 (L): N 123.835 123.835 121.307 2.528 RESID 518 (L): HA 3.921 3.921 4.062 -0.141 RESID 518 (L): C 178.217 178.217 178.229 -0.012 RESID 518 (L): CA 58.140 58.140 58.093 0.047 RESID 518 (L): CB 41.332 41.332 41.530 -0.198 RESID 518 (L): H 8.615 8.615 7.522 1.093 RESID 519 (V): N 118.876 118.876 119.002 -0.126 RESID 519 (V): HA 3.305 3.305 3.546 -0.241 RESID 519 (V): C 178.174 178.174 177.959 0.215 RESID 519 (V): CA 67.850 67.850 66.786 1.064 RESID 519 (V): CB 31.701 31.701 31.266 0.435 RESID 519 (V): H 9.059 9.059 8.203 0.856 RESID 520 (A): N 122.184 122.184 121.591 0.593 RESID 520 (A): HA 4.156 4.156 4.036 0.120 RESID 520 (A): C 180.310 180.310 179.181 1.129 RESID 520 (A): CA 55.066 55.066 55.041 0.025 RESID 520 (A): CB 17.806 17.806 17.914 -0.108 RESID 520 (A): H 7.482 7.482 7.519 -0.037 RESID 521 (A): N 123.379 123.379 122.253 1.126 RESID 521 (A): HA 4.102 4.102 3.992 0.110 RESID 521 (A): C 178.705 178.705 179.604 -0.899 RESID 521 (A): CA 54.908 54.908 54.995 -0.087 RESID 521 (A): CB 17.871 17.871 18.298 -0.427 RESID 521 (A): H 8.286 8.286 7.711 0.575 RESID 522 (I): N 120.263 120.263 119.106 1.157 RESID 522 (I): HA 3.304 3.304 3.582 -0.278 RESID 522 (I): C 178.025 178.025 177.926 0.099 RESID 522 (I): CA 65.979 65.979 65.391 0.588 RESID 522 (I): CB 38.367 38.367 37.508 0.859 RESID 522 (I): H 8.900 8.900 8.681 0.219 RESID 523 (Q): N 118.959 118.959 120.556 -1.597 RESID 523 (Q): HA 4.188 4.188 4.072 0.116 RESID 523 (Q): C 180.253 180.253 178.711 1.542 RESID 523 (Q): CA 58.593 58.593 58.710 -0.117 RESID 523 (Q): CB 27.632 27.632 28.283 -0.651 RESID 523 (Q): H 7.898 7.898 8.177 -0.279 RESID 524 (S): N 118.150 118.150 114.849 3.301 RESID 524 (S): HA 4.188 4.188 4.286 -0.098 RESID 524 (S): C 175.635 175.635 176.263 -0.628 RESID 524 (S): CA 61.732 61.732 60.373 1.359 RESID 524 (S): CB 63.140 63.140 63.190 -0.050 RESID 524 (S): H 8.405 8.405 7.883 0.522 RESID 525 (A): N 119.360 119.360 121.707 -2.347 RESID 525 (A): HA 4.368 4.368 4.282 0.086 RESID 525 (A): C 176.960 176.960 177.838 -0.878 RESID 525 (A): CA 52.156 52.156 52.800 -0.645 RESID 525 (A): CB 19.947 19.947 19.619 0.328 RESID 525 (A): H 8.277 8.277 7.999 0.278 RESID 526 (G): N 105.968 105.968 106.820 -0.852 RESID 526 (G): C 176.602 176.602 174.774 1.828 RESID 526 (G): CA 46.475 46.475 45.249 1.226 RESID 526 (G): H 7.789 7.789 7.727 0.062 RESID 527 (L): N 118.466 118.466 117.920 0.546 RESID 527 (L): HA 4.453 4.453 4.605 -0.152 RESID 527 (L): C 175.805 175.805 177.139 -1.334 RESID 527 (L): CA 54.816 54.816 53.726 1.090 RESID 527 (L): CB 45.181 45.181 42.087 3.094 RESID 527 (L): H 8.088 8.088 8.101 -0.013 RESID 528 (T): N 118.037 118.037 115.922 2.115 RESID 528 (T): HA 3.539 3.539 4.048 -0.509 RESID 528 (T): C 175.526 175.526 176.455 -0.929 RESID 528 (T): CA 66.828 66.828 66.068 0.760 RESID 528 (T): CB 68.754 68.754 68.856 -0.102 RESID 528 (T): H 7.593 7.593 8.186 -0.593 RESID 529 (E): N 117.711 117.711 121.689 -3.978 RESID 529 (E): HA 3.972 3.972 4.110 -0.138 RESID 529 (E): C 179.395 179.395 178.540 0.855 RESID 529 (E): CA 59.788 59.788 59.937 -0.149 RESID 529 (E): CB 28.458 28.458 28.262 0.197 RESID 529 (E): H 8.304 8.304 8.593 -0.289 RESID 530 (T): N 116.155 116.155 114.557 1.598 RESID 530 (T): HA 3.756 3.756 4.023 -0.267 RESID 530 (T): C 175.838 175.838 175.135 0.703 RESID 530 (T): CA 67.156 67.156 66.145 1.011 RESID 530 (T): CB 69.159 69.159 68.489 0.670 RESID 530 (T): H 7.692 7.692 8.305 -0.613 RESID 531 (L): N 116.655 116.655 118.707 -2.052 RESID 531 (L): HA 3.921 3.921 4.202 -0.281 RESID 531 (L): C 176.177 176.177 176.399 -0.222 RESID 531 (L): CA 55.553 55.553 54.508 1.045 RESID 531 (L): CB 41.533 41.533 40.415 1.118 RESID 531 (L): H 7.103 7.103 7.460 -0.357 RESID 532 (N): N 118.711 118.711 118.716 -0.005 RESID 532 (N): HA 4.976 4.976 4.603 0.373 RESID 532 (N): C 174.819 174.819 175.877 -1.058 RESID 532 (N): CA 52.121 52.121 54.751 -2.630 RESID 532 (N): CB 40.989 40.989 39.662 1.327 RESID 532 (N): H 7.735 7.735 7.644 0.091 RESID 533 (R): N 119.777 119.777 120.576 -0.799 RESID 533 (R): HA 4.529 4.529 4.445 0.084 RESID 533 (R): C 175.340 175.340 175.122 0.218 RESID 533 (R): CA 55.624 55.624 55.223 0.401 RESID 533 (R): CB 32.805 32.805 31.801 1.004 RESID 533 (R): H 7.287 7.287 7.749 -0.462 RESID 534 (E): N 120.198 120.198 118.711 1.487 RESID 534 (E): HA 4.235 4.235 4.507 -0.272 RESID 534 (E): C 176.305 176.305 175.806 0.499 RESID 534 (E): CA 57.738 57.738 55.699 2.039 RESID 534 (E): CB 29.694 29.694 30.607 -0.913 RESID 534 (E): H 8.517 8.517 8.364 0.153 RESID 535 (G): N 111.018 111.018 106.566 4.452 RESID 535 (G): C 170.570 170.570 172.158 -1.588 RESID 535 (G): CA 44.825 44.825 44.713 0.112 RESID 535 (G): H 7.955 7.955 8.614 -0.659 RESID 536 (V): N 114.867 114.867 117.871 -3.004 RESID 536 (V): HA 4.128 4.128 4.527 -0.399 RESID 536 (V): C 173.020 173.020 173.218 -0.198 RESID 536 (V): CA 59.407 59.407 59.673 -0.266 RESID 536 (V): CB 33.682 33.682 33.437 0.245 RESID 536 (V): H 7.198 7.198 7.766 -0.568 RESID 537 (Y): N 117.363 117.363 121.291 -3.928 RESID 537 (Y): HA 5.199 5.199 5.228 -0.029 RESID 537 (Y): C 176.278 176.278 175.187 1.091 RESID 537 (Y): CA 56.770 56.770 56.575 0.195 RESID 537 (Y): CB 42.544 42.544 42.986 -0.442 RESID 537 (Y): H 7.507 7.507 7.776 -0.269 RESID 538 (T): N 117.120 117.120 119.219 -2.099 RESID 538 (T): HA 4.781 4.781 4.813 -0.032 RESID 538 (T): C 173.406 173.406 173.551 -0.145 RESID 538 (T): CA 62.197 62.197 62.066 0.131 RESID 538 (T): CB 70.922 70.922 69.347 1.575 RESID 538 (T): H 7.906 7.906 9.146 -1.240 RESID 539 (V): N 126.768 126.768 126.930 -0.162 RESID 539 (V): HA 4.603 4.603 4.884 -0.281 RESID 539 (V): C 174.038 174.038 174.279 -0.241 RESID 539 (V): CA 61.168 61.168 60.767 0.401 RESID 539 (V): CB 33.995 33.995 33.943 0.052 RESID 539 (V): H 9.154 9.154 8.463 0.691 RESID 540 (F): N 128.517 128.517 126.628 1.889 RESID 540 (F): HA 5.331 5.331 5.206 0.125 RESID 540 (F): C 173.429 173.429 175.201 -1.772 RESID 540 (F): CA 57.682 57.682 56.334 1.348 RESID 540 (F): CB 38.449 38.449 39.849 -1.400 RESID 540 (F): H 9.087 9.087 8.512 0.575 RESID 541 (A): N 125.981 125.981 129.356 -3.375 RESID 541 (A): HA 4.583 4.583 4.734 -0.151 RESID 541 (A): CA 48.996 48.996 49.248 -0.252 RESID 541 (A): CB 23.007 23.007 18.926 4.081 RESID 541 (A): H 8.666 8.666 8.225 0.441 RESID 542 (P): HA 5.017 5.017 5.214 -0.197 RESID 542 (P): C 177.809 177.809 177.378 0.431 RESID 542 (P): CA 61.079 61.079 62.215 -1.136 RESID 542 (P): CB 31.835 31.835 31.953 -0.118 RESID 543 (T): N 112.053 112.053 115.080 -3.027 RESID 543 (T): HA 4.464 4.464 4.504 -0.040 RESID 543 (T): C 176.413 176.413 176.196 0.217 RESID 543 (T): CA 60.762 60.762 60.582 0.180 RESID 543 (T): CB 71.542 71.542 70.186 1.356 RESID 543 (T): H 7.731 7.731 8.452 -0.721 RESID 544 (N): N 119.183 119.183 119.678 -0.495 RESID 544 (N): HA 4.700 4.700 4.632 0.068 RESID 544 (N): C 178.324 178.324 177.504 0.820 RESID 544 (N): CA 56.306 56.306 56.710 -0.404 RESID 544 (N): CB 37.206 37.206 38.370 -1.163 RESID 544 (N): H 8.883 8.883 8.846 0.037 RESID 545 (E): N 118.549 118.549 118.698 -0.149 RESID 545 (E): C 178.200 178.200 178.106 0.094 RESID 545 (E): CA 59.936 59.936 59.724 0.212 RESID 545 (E): CB 29.347 29.347 28.867 0.480 RESID 545 (E): H 8.283 8.283 8.896 -0.613 RESID 546 (A): N 122.120 122.120 122.041 0.079 RESID 546 (A): HA 4.044 4.044 4.083 -0.039 RESID 546 (A): C 180.432 180.432 178.955 1.477 RESID 546 (A): CA 55.069 55.069 54.506 0.563 RESID 546 (A): CB 19.593 19.593 18.385 1.208 RESID 546 (A): H 7.485 7.485 7.513 -0.028 RESID 547 (F): N 115.213 115.213 116.068 -0.855 RESID 547 (F): HA 4.046 4.046 4.414 -0.368 RESID 547 (F): C 179.098 179.098 177.340 1.758 RESID 547 (F): CA 62.105 62.105 60.688 1.417 RESID 547 (F): CB 39.759 39.759 38.806 0.953 RESID 547 (F): H 7.363 7.363 7.465 -0.102 RESID 548 (R): N 118.451 118.451 120.786 -2.335 RESID 548 (R): HA 3.989 3.989 4.091 -0.102 RESID 548 (R): C 176.382 176.382 177.816 -1.434 RESID 548 (R): CA 58.915 58.915 57.831 1.083 RESID 548 (R): CB 30.150 30.150 29.730 0.420 RESID 548 (R): H 8.266 8.266 8.245 0.021 RESID 549 (A): N 118.978 118.978 121.450 -2.472 RESID 549 (A): HA 4.279 4.279 4.241 0.038 RESID 549 (A): C 178.745 178.745 177.629 1.116 RESID 549 (A): CA 52.652 52.652 53.315 -0.662 RESID 549 (A): CB 18.947 18.947 19.101 -0.154 RESID 549 (A): H 7.416 7.416 7.848 -0.432 RESID 550 (L): N 119.842 119.842 118.522 1.320 RESID 550 (L): HA 4.531 4.531 4.945 -0.414 RESID 550 (L): CA 53.313 53.313 51.508 1.804 RESID 550 (L): CB 42.418 42.418 42.872 -0.454 RESID 550 (L): H 7.138 7.138 7.410 -0.272 RESID 551 (P): HA 4.789 4.789 4.942 -0.153 RESID 551 (P): CA 61.784 61.784 61.170 0.614 RESID 551 (P): CB 31.342 31.342 31.212 0.130 RESID 552 (P): HA 4.115 4.115 4.206 -0.091 RESID 552 (P): CA 66.346 66.346 66.029 0.317 RESID 552 (P): CB 33.383 33.383 32.010 1.373 RESID 553 (R): C 179.024 179.024 178.618 0.406 RESID 553 (R): CA 59.454 59.454 59.186 0.268 RESID 553 (R): CB 29.694 29.694 29.431 0.263 RESID 554 (E): N 119.712 119.712 117.616 2.096 RESID 554 (E): HA 4.366 4.366 4.180 0.186 RESID 554 (E): C 178.437 178.437 179.025 -0.588 RESID 554 (E): CA 58.362 58.362 59.583 -1.221 RESID 554 (E): CB 29.727 29.727 29.125 0.602 RESID 554 (E): H 7.526 7.526 8.550 -1.024 RESID 555 (R): N 120.112 120.112 119.507 0.605 RESID 555 (R): HA 3.845 3.845 4.048 -0.203 RESID 555 (R): C 177.902 177.902 178.580 -0.678 RESID 555 (R): CA 60.362 60.362 59.491 0.871 RESID 555 (R): CB 30.295 30.295 29.722 0.573 RESID 555 (R): H 8.452 8.452 8.732 -0.280 RESID 556 (S): N 111.829 111.829 114.898 -3.069 RESID 556 (S): HA 4.138 4.138 4.236 -0.098 RESID 556 (S): C 177.151 177.151 176.904 0.247 RESID 556 (S): CA 61.661 61.661 61.530 0.131 RESID 556 (S): CB 62.874 62.874 62.930 -0.056 RESID 556 (S): H 8.200 8.200 8.393 -0.193 RESID 557 (R): N 122.459 122.459 121.120 1.339 RESID 557 (R): HA 4.068 4.068 4.066 0.002 RESID 557 (R): C 178.190 178.190 178.874 -0.684 RESID 557 (R): CA 59.121 59.121 58.347 0.774 RESID 557 (R): CB 30.508 30.508 29.800 0.708 RESID 557 (R): H 7.589 7.589 7.476 0.113 RESID 558 (L): N 117.826 117.826 120.550 -2.724 RESID 558 (L): HA 4.109 4.109 4.225 -0.116 RESID 558 (L): C 177.217 177.217 179.024 -1.807 RESID 558 (L): CA 57.778 57.778 57.734 0.044 RESID 558 (L): CB 42.428 42.428 42.144 0.284 RESID 558 (L): H 8.034 8.034 7.906 0.128 RESID 559 (L): N 112.187 112.187 114.284 -2.097 RESID 559 (L): HA 4.211 4.211 4.444 -0.233 RESID 559 (L): C 179.037 179.037 178.335 0.702 RESID 559 (L): CA 56.250 56.250 56.245 0.005 RESID 559 (L): CB 41.186 41.186 40.893 0.293 RESID 559 (L): H 7.844 7.844 8.397 -0.553 RESID 560 (G): N 104.550 104.550 106.960 -2.410 RESID 560 (G): C 173.292 173.292 174.209 -0.917 RESID 560 (G): CA 45.525 45.525 45.609 -0.084 RESID 560 (G): H 7.565 7.565 7.756 -0.191 RESID 561 (D): N 120.720 120.720 120.359 0.361 RESID 561 (D): HA 4.896 4.896 4.808 0.088 RESID 561 (D): C 174.791 174.791 175.785 -0.994 RESID 561 (D): CA 52.557 52.557 52.488 0.069 RESID 561 (D): CB 42.146 42.146 42.491 -0.345 RESID 561 (D): H 7.255 7.255 7.610 -0.355 RESID 562 (A): N 126.814 126.814 130.086 -3.272 RESID 562 (A): HA 4.041 4.041 4.025 0.016 RESID 562 (A): C 180.100 180.100 178.753 1.347 RESID 562 (A): CA 55.682 55.682 55.247 0.435 RESID 562 (A): CB 18.903 18.903 18.821 0.082 RESID 562 (A): H 8.674 8.674 8.883 -0.209 RESID 563 (K): N 118.169 118.169 118.997 -0.828 RESID 563 (K): HA 4.157 4.157 4.018 0.139 RESID 563 (K): C 179.513 179.513 178.575 0.938 RESID 563 (K): CA 59.404 59.404 59.646 -0.242 RESID 563 (K): CB 31.966 31.966 32.476 -0.510 RESID 563 (K): H 8.143 8.143 7.936 0.207 RESID 564 (E): N 121.540 121.540 120.025 1.515 RESID 564 (E): HA 4.265 4.265 4.121 0.144 RESID 564 (E): C 179.400 179.400 179.114 0.286 RESID 564 (E): CA 58.381 58.381 58.924 -0.543 RESID 564 (E): CB 29.262 29.262 29.588 -0.326 RESID 564 (E): H 7.812 7.812 8.822 -1.010 RESID 565 (L): N 120.816 120.816 120.964 -0.148 RESID 565 (L): HA 4.114 4.114 3.981 0.133 RESID 565 (L): C 178.632 178.632 178.651 -0.019 RESID 565 (L): CA 58.006 58.006 58.179 -0.173 RESID 565 (L): CB 41.401 41.401 41.819 -0.418 RESID 565 (L): H 8.757 8.757 8.010 0.747 RESID 566 (A): N 118.909 118.909 120.160 -1.251 RESID 566 (A): HA 3.916 3.916 3.941 -0.025 RESID 566 (A): C 178.874 178.874 179.353 -0.479 RESID 566 (A): CA 55.967 55.967 55.030 0.937 RESID 566 (A): CB 18.119 18.119 17.987 0.132 RESID 566 (A): H 8.058 8.058 8.157 -0.099 RESID 567 (N): N 115.314 115.314 117.909 -2.595 RESID 567 (N): HA 4.442 4.442 4.486 -0.044 RESID 567 (N): C 176.598 176.598 177.796 -1.198 RESID 567 (N): CA 57.146 57.146 56.477 0.669 RESID 567 (N): CB 39.032 39.032 38.804 0.228 RESID 567 (N): H 7.478 7.478 8.106 -0.628 RESID 568 (I): N 117.111 117.111 119.774 -2.663 RESID 568 (I): HA 3.996 3.996 3.975 0.021 RESID 568 (I): C 179.707 179.707 178.331 1.376 RESID 568 (I): CA 63.604 63.604 63.078 0.526 RESID 568 (I): CB 37.428 37.428 37.203 0.225 RESID 568 (I): H 8.027 8.027 8.070 -0.043 RESID 569 (L): N 121.388 121.388 121.551 -0.163 RESID 569 (L): HA 4.100 4.100 4.144 -0.044 RESID 569 (L): C 179.729 179.729 180.143 -0.414 RESID 569 (L): CA 58.592 58.592 57.791 0.801 RESID 569 (L): CB 41.914 41.914 41.389 0.525 RESID 569 (L): H 8.985 8.985 8.257 0.728 RESID 570 (K): N 116.226 116.226 119.614 -3.388 RESID 570 (K): HA 3.938 3.938 4.090 -0.152 RESID 570 (K): C 177.620 177.620 177.983 -0.363 RESID 570 (K): CA 60.800 60.800 58.926 1.874 RESID 570 (K): CB 32.441 32.441 32.416 0.025 RESID 570 (K): H 8.525 8.525 8.349 0.176 RESID 571 (Y): N 120.076 120.076 118.119 1.957 RESID 571 (Y): HA 4.624 4.624 4.448 0.176 RESID 571 (Y): C 171.915 171.915 176.728 -4.813 RESID 571 (Y): CA 58.886 58.886 59.467 -0.581 RESID 571 (Y): CB 38.763 38.763 38.650 0.113 RESID 571 (Y): H 7.624 7.624 7.769 -0.145 RESID 572 (H): N 108.895 108.895 116.671 -7.776 RESID 572 (H): HA 4.191 4.191 4.516 -0.325 RESID 572 (H): C 173.852 173.852 174.042 -0.190 RESID 572 (H): CA 58.870 58.870 58.777 0.093 RESID 572 (H): CB 28.158 28.158 30.626 -2.468 RESID 572 (H): H 7.532 7.532 7.800 -0.268 RESID 573 (I): N 117.580 117.580 119.329 -1.749 RESID 573 (I): HA 5.209 5.209 4.641 0.568 RESID 573 (I): C 175.691 175.691 174.734 0.957 RESID 573 (I): CA 59.627 59.627 60.348 -0.721 RESID 573 (I): CB 40.690 40.690 39.541 1.149 RESID 573 (I): H 7.310 7.310 7.335 -0.025 RESID 574 (G): N 111.704 111.704 113.078 -1.374 RESID 574 (G): C 173.963 173.963 174.025 -0.062 RESID 574 (G): CA 43.935 43.935 43.598 0.337 RESID 574 (G): H 10.187 10.187 9.198 0.989 RESID 575 (D): N 120.565 120.565 119.541 1.024 RESID 575 (D): HA 4.768 4.768 4.699 0.069 RESID 575 (D): C 174.774 174.774 175.712 -0.938 RESID 575 (D): CA 53.727 53.727 53.795 -0.068 RESID 575 (D): CB 40.836 40.836 41.645 -0.809 RESID 575 (D): H 8.356 8.356 8.608 -0.252 RESID 576 (E): N 114.303 114.303 116.716 -2.413 RESID 576 (E): HA 4.471 4.471 4.527 -0.056 RESID 576 (E): C 175.374 175.374 175.473 -0.099 RESID 576 (E): CA 54.487 54.487 54.347 0.140 RESID 576 (E): CB 33.319 33.319 32.716 0.603 RESID 576 (E): H 7.271 7.271 7.764 -0.493 RESID 577 (I): N 120.967 120.967 124.521 -3.554 RESID 577 (I): HA 3.577 3.577 4.611 -1.034 RESID 577 (I): C 174.824 174.824 175.784 -0.960 RESID 577 (I): CA 62.328 62.328 61.350 0.978 RESID 577 (I): CB 38.410 38.410 38.288 0.121 RESID 577 (I): H 8.498 8.498 8.613 -0.115 RESID 578 (L): N 132.772 132.772 131.562 1.210 RESID 578 (L): HA 4.772 4.772 4.814 -0.042 RESID 578 (L): C 174.159 174.159 175.080 -0.921 RESID 578 (L): CA 53.897 53.897 53.617 0.280 RESID 578 (L): CB 44.049 44.049 43.850 0.199 RESID 578 (L): H 7.992 7.992 8.167 -0.175 RESID 579 (V): N 118.382 118.382 121.768 -3.386 RESID 579 (V): HA 4.771 4.771 4.712 0.059 RESID 579 (V): C 178.418 178.418 176.649 1.769 RESID 579 (V): CA 59.503 59.503 60.357 -0.854 RESID 579 (V): CB 33.434 33.434 33.476 -0.042 RESID 579 (V): H 7.954 7.954 8.123 -0.169 RESID 580 (S): N 121.875 121.875 118.953 2.922 RESID 580 (S): HA 3.838 3.838 4.207 -0.369 RESID 580 (S): C 177.145 177.145 176.365 0.780 RESID 580 (S): CA 62.909 62.909 60.659 2.250 RESID 580 (S): CB 62.215 62.215 62.693 -0.478 RESID 580 (S): H 11.083 11.083 8.810 2.273 RESID 581 (G): N 107.458 107.458 108.123 -0.665 RESID 581 (G): C 174.750 174.750 175.152 -0.402 RESID 581 (G): CA 45.939 45.939 45.323 0.616 RESID 581 (G): H 8.277 8.277 8.357 -0.080 RESID 582 (G): N 107.852 107.852 108.021 -0.169 RESID 582 (G): C 174.378 174.378 175.176 -0.798 RESID 582 (G): CA 44.526 44.526 44.233 0.293 RESID 582 (G): H 8.246 8.246 7.595 0.651 RESID 583 (I): N 120.968 120.968 121.067 -0.099 RESID 583 (I): HA 3.817 3.817 3.686 0.131 RESID 583 (I): C 175.640 175.640 177.112 -1.472 RESID 583 (I): CA 62.947 62.947 63.874 -0.927 RESID 583 (I): CB 39.088 39.088 38.496 0.592 RESID 583 (I): H 7.306 7.306 7.216 0.090 RESID 584 (G): N 112.093 112.093 106.422 5.671 RESID 584 (G): C 173.086 173.086 173.882 -0.796 RESID 584 (G): CA 45.544 45.544 46.186 -0.642 RESID 584 (G): H 7.947 7.947 8.067 -0.120 RESID 585 (A): N 125.044 125.044 125.426 -0.382 RESID 585 (A): HA 4.314 4.314 4.589 -0.275 RESID 585 (A): C 177.355 177.355 175.769 1.586 RESID 585 (A): CA 54.149 54.149 52.038 2.111 RESID 585 (A): CB 19.671 19.671 21.157 -1.486 RESID 585 (A): H 8.295 8.295 7.898 0.397 RESID 586 (L): N 118.525 118.525 118.290 0.235 RESID 586 (L): HA 4.713 4.713 4.866 -0.153 RESID 586 (L): C 175.568 175.568 174.891 0.677 RESID 586 (L): CA 56.164 56.164 54.579 1.585 RESID 586 (L): CB 43.695 43.695 45.526 -1.831 RESID 586 (L): H 7.804 7.804 8.015 -0.211 RESID 587 (V): N 128.017 128.017 124.458 3.559 RESID 587 (V): HA 4.303 4.303 4.443 -0.140 RESID 587 (V): C 174.137 174.137 174.297 -0.160 RESID 587 (V): CA 61.394 61.394 60.747 0.647 RESID 587 (V): CB 35.715 35.715 35.748 -0.033 RESID 587 (V): H 9.514 9.514 9.253 0.261 RESID 588 (R): N 125.361 125.361 126.044 -0.683 RESID 588 (R): HA 5.264 5.264 4.649 0.615 RESID 588 (R): C 174.993 174.993 175.109 -0.116 RESID 588 (R): CA 54.767 54.767 55.645 -0.878 RESID 588 (R): CB 30.134 30.134 30.558 -0.423 RESID 588 (R): H 8.616 8.616 8.691 -0.075 RESID 589 (L): N 128.011 128.011 126.405 1.606 RESID 589 (L): HA 4.568 4.568 4.712 -0.144 RESID 589 (L): C 174.937 174.937 175.131 -0.194 RESID 589 (L): CA 53.169 53.169 53.297 -0.128 RESID 589 (L): CB 46.013 46.013 43.400 2.613 RESID 589 (L): H 8.814 8.814 8.933 -0.119 RESID 590 (K): N 129.467 129.467 127.570 1.897 RESID 590 (K): HA 4.028 4.028 4.705 -0.677 RESID 590 (K): C 174.523 174.523 176.406 -1.883 RESID 590 (K): CA 58.450 58.450 56.219 2.231 RESID 590 (K): CB 32.398 32.398 33.578 -1.180 RESID 590 (K): H 9.414 9.414 8.839 0.575 RESID 591 (S): N 121.877 121.877 119.238 2.639 RESID 591 (S): HA 5.622 5.622 5.238 0.384 RESID 591 (S): C 178.072 178.072 176.218 1.854 RESID 591 (S): CA 58.281 58.281 56.783 1.498 RESID 591 (S): CB 67.446 67.446 65.330 2.116 RESID 591 (S): H 7.965 7.965 8.527 -0.562 RESID 592 (L): N 121.378 121.378 121.863 -0.485 RESID 592 (L): HA 4.303 4.303 4.164 0.139 RESID 592 (L): C 178.509 178.509 178.180 0.329 RESID 592 (L): CA 57.264 57.264 57.566 -0.302 RESID 592 (L): CB 41.391 41.391 41.574 -0.183 RESID 592 (L): H 9.327 9.327 8.662 0.665 RESID 593 (Q): N 119.354 119.354 116.495 2.859 RESID 593 (Q): C 176.197 176.197 177.163 -0.966 RESID 593 (Q): CA 56.498 56.498 57.504 -1.006 RESID 593 (Q): CB 27.279 27.279 29.574 -2.295 RESID 593 (Q): H 7.526 7.526 7.658 -0.132 RESID 594 (G): N 109.497 109.497 106.931 2.566 RESID 594 (G): C 174.379 174.379 174.695 -0.316 RESID 594 (G): CA 45.468 45.468 44.756 0.712 RESID 594 (G): H 7.632 7.632 7.743 -0.111 RESID 595 (D): N 121.403 121.403 121.831 -0.428 RESID 595 (D): HA 4.900 4.900 4.823 0.077 RESID 595 (D): C 177.399 177.399 175.671 1.728 RESID 595 (D): CA 54.569 54.569 54.308 0.261 RESID 595 (D): CB 41.291 41.291 42.675 -1.384 RESID 595 (D): H 8.835 8.835 8.024 0.811 RESID 596 (K): N 119.362 119.362 118.742 0.620 RESID 596 (K): HA 5.044 5.044 4.807 0.237 RESID 596 (K): C 176.620 176.620 175.743 0.877 RESID 596 (K): CA 56.128 56.128 55.384 0.744 RESID 596 (K): CB 33.880 33.880 33.452 0.429 RESID 596 (K): H 9.018 9.018 8.465 0.553 RESID 597 (L): N 125.543 125.543 125.841 -0.298 RESID 597 (L): HA 4.354 4.354 4.366 -0.012 RESID 597 (L): C 176.218 176.218 176.476 -0.258 RESID 597 (L): CA 53.937 53.937 53.835 0.102 RESID 597 (L): CB 45.114 45.114 42.905 2.209 RESID 597 (L): H 9.304 9.304 9.184 0.120 RESID 598 (E): N 121.122 121.122 126.116 -4.994 RESID 598 (E): HA 4.638 4.638 4.265 0.373 RESID 598 (E): C 175.099 175.099 175.059 0.040 RESID 598 (E): CA 55.729 55.729 56.338 -0.609 RESID 598 (E): CB 30.554 30.554 29.509 1.044 RESID 598 (E): H 8.314 8.314 9.000 -0.686 RESID 599 (V): N 130.705 130.705 128.356 2.349 RESID 599 (V): HA 5.043 5.043 5.105 -0.062 RESID 599 (V): C 173.758 173.758 174.650 -0.892 RESID 599 (V): CA 61.106 61.106 61.668 -0.562 RESID 599 (V): CB 32.772 32.772 32.971 -0.199 RESID 599 (V): H 9.330 9.330 8.030 1.300 RESID 600 (S): N 119.932 119.932 121.197 -1.265 RESID 600 (S): HA 4.942 4.942 4.865 0.077 RESID 600 (S): C 171.934 171.934 172.053 -0.119 RESID 600 (S): CA 56.624 56.624 56.708 -0.084 RESID 600 (S): CB 67.420 67.420 66.294 1.126 RESID 600 (S): H 9.016 9.016 8.684 0.332 RESID 601 (L): N 122.984 122.984 123.672 -0.688 RESID 601 (L): HA 5.047 5.047 5.092 -0.045 RESID 601 (L): C 175.753 175.753 175.209 0.544 RESID 601 (L): CA 54.293 54.293 54.785 -0.492 RESID 601 (L): CB 45.099 45.099 44.766 0.333 RESID 601 (L): H 7.919 7.919 7.971 -0.052 RESID 602 (K): N 126.471 126.471 127.558 -1.087 RESID 602 (K): HA 4.455 4.455 4.636 -0.181 RESID 602 (K): CA 55.698 55.698 55.388 0.310 RESID 602 (K): CB 35.012 35.012 34.272 0.740 RESID 602 (K): H 8.335 8.335 9.172 -0.837 RESID 603 (N): HA 4.293 4.293 4.413 -0.120 RESID 603 (N): C 174.155 174.155 174.721 -0.566 RESID 603 (N): CA 54.747 54.747 54.095 0.652 RESID 603 (N): CB 37.176 37.176 36.400 0.776 RESID 604 (N): N 108.810 108.810 110.084 -1.274 RESID 604 (N): HA 4.167 4.167 4.331 -0.164 RESID 604 (N): C 173.758 173.758 173.803 -0.045 RESID 604 (N): CA 55.175 55.175 54.458 0.717 RESID 604 (N): CB 38.207 38.207 38.525 -0.318 RESID 604 (N): H 8.680 8.680 8.472 0.208 RESID 605 (V): N 121.572 121.572 119.317 2.255 RESID 605 (V): HA 4.288 4.288 4.431 -0.143 RESID 605 (V): C 176.336 176.336 174.331 2.005 RESID 605 (V): CA 62.139 62.139 60.638 1.501 RESID 605 (V): CB 34.436 34.436 35.049 -0.613 RESID 605 (V): H 7.908 7.908 7.422 0.486 RESID 606 (V): N 133.223 133.223 128.717 4.506 RESID 606 (V): HA 4.627 4.627 5.090 -0.463 RESID 606 (V): C 174.704 174.704 174.606 0.098 RESID 606 (V): CA 61.787 61.787 60.349 1.438 RESID 606 (V): CB 32.211 32.211 33.438 -1.227 RESID 606 (V): H 9.418 9.418 8.607 0.811 RESID 607 (S): N 120.743 120.743 124.137 -3.394 RESID 607 (S): HA 5.365 5.365 5.220 0.145 RESID 607 (S): C 171.934 171.934 172.135 -0.201 RESID 607 (S): CA 56.958 56.958 57.151 -0.193 RESID 607 (S): CB 66.469 66.469 66.929 -0.460 RESID 607 (S): H 9.123 9.123 8.470 0.653 RESID 608 (V): N 121.138 121.138 122.617 -1.479 RESID 608 (V): HA 4.780 4.780 5.137 -0.357 RESID 608 (V): C 173.903 173.903 175.009 -1.106 RESID 608 (V): CA 57.399 57.399 59.690 -2.291 RESID 608 (V): CB 33.962 33.962 33.356 0.606 RESID 608 (V): H 9.144 9.144 8.863 0.281 RESID 609 (N): N 128.266 128.266 127.796 0.470 RESID 609 (N): HA 4.265 4.265 4.285 -0.020 RESID 609 (N): C 175.296 175.296 174.806 0.490 RESID 609 (N): CA 54.008 54.008 54.760 -0.752 RESID 609 (N): CB 35.921 35.921 36.611 -0.690 RESID 609 (N): H 9.783 9.783 9.287 0.496 RESID 610 (K): N 107.513 107.513 110.293 -2.780 RESID 610 (K): HA 3.648 3.648 3.919 -0.271 RESID 610 (K): C 175.617 175.617 176.107 -0.490 RESID 610 (K): CA 58.403 58.403 58.576 -0.173 RESID 610 (K): CB 30.521 30.521 31.486 -0.965 RESID 610 (K): H 8.302 8.302 8.467 -0.165 RESID 611 (E): N 125.401 125.401 120.212 5.189 RESID 611 (E): HA 4.799 4.799 4.657 0.142 RESID 611 (E): CA 52.906 52.906 53.550 -0.644 RESID 611 (E): H 8.565 8.565 7.409 1.156 RESID 612 (P): HA 4.686 4.686 4.387 0.299 RESID 612 (P): C 177.464 177.464 176.319 1.145 RESID 612 (P): CA 62.663 62.663 62.710 -0.047 RESID 612 (P): CB 32.151 32.151 32.132 0.020 RESID 613 (V): N 124.842 124.842 122.693 2.149 RESID 613 (V): HA 4.284 4.284 3.999 0.285 RESID 613 (V): C 176.520 176.520 175.939 0.581 RESID 613 (V): CA 62.290 62.290 62.325 -0.035 RESID 613 (V): CB 32.203 32.203 32.573 -0.370 RESID 613 (V): H 9.226 9.226 8.189 1.037 RESID 614 (A): N 132.511 132.511 131.740 0.771 RESID 614 (A): HA 4.337 4.337 4.328 0.009 RESID 614 (A): C 178.395 178.395 177.114 1.281 RESID 614 (A): CA 54.022 54.022 53.491 0.531 RESID 614 (A): CB 19.663 19.663 20.129 -0.466 RESID 614 (A): H 8.910 8.910 8.995 -0.085 RESID 615 (E): N 115.091 115.091 116.611 -1.520 RESID 615 (E): HA 4.873 4.873 4.785 0.088 RESID 615 (E): CA 53.488 53.488 54.161 -0.673 RESID 615 (E): H 6.869 6.869 7.800 -0.931 RESID 616 (P): HA 5.644 5.644 5.113 0.531 RESID 616 (P): C 177.124 177.124 176.303 0.821 RESID 616 (P): CA 62.038 62.038 62.549 -0.511 RESID 616 (P): CB 33.662 33.662 32.731 0.931 RESID 617 (D): N 114.361 114.361 118.603 -4.242 RESID 617 (D): HA 3.885 3.885 4.131 -0.246 RESID 617 (D): C 174.982 174.982 174.875 0.107 RESID 617 (D): CA 54.875 54.875 54.977 -0.102 RESID 617 (D): CB 37.661 37.661 40.345 -2.684 RESID 617 (D): H 9.745 9.745 8.155 1.590 RESID 618 (I): N 121.057 121.057 120.642 0.415 RESID 618 (I): HA 4.039 4.039 4.276 -0.237 RESID 618 (I): C 175.857 175.857 175.125 0.732 RESID 618 (I): CA 62.841 62.841 60.567 2.274 RESID 618 (I): CB 36.496 36.496 39.059 -2.563 RESID 618 (I): H 8.754 8.754 7.847 0.907 RESID 619 (M): N 125.664 125.664 127.600 -1.936 RESID 619 (M): HA 4.604 4.604 4.505 0.099 RESID 619 (M): C 174.825 174.825 174.998 -0.173 RESID 619 (M): CA 55.006 55.006 54.593 0.413 RESID 619 (M): CB 31.457 31.457 31.570 -0.113 RESID 619 (M): H 8.077 8.077 8.844 -0.767 RESID 620 (A): N 122.929 122.929 125.741 -2.812 RESID 620 (A): HA 4.895 4.895 4.861 0.034 RESID 620 (A): C 177.945 177.945 177.867 0.078 RESID 620 (A): CA 50.023 50.023 50.917 -0.894 RESID 620 (A): CB 23.030 23.030 22.698 0.332 RESID 620 (A): H 8.386 8.386 8.255 0.131 RESID 621 (T): N 111.051 111.051 115.211 -4.160 RESID 621 (T): HA 4.046 4.046 4.168 -0.122 RESID 621 (T): C 176.366 176.366 174.808 1.558 RESID 621 (T): CA 64.526 64.526 64.641 -0.115 RESID 621 (T): CB 68.423 68.423 68.745 -0.322 RESID 621 (T): H 9.176 9.176 8.737 0.439 RESID 622 (N): N 117.402 117.402 116.460 0.942 RESID 622 (N): HA 5.034 5.034 4.950 0.084 RESID 622 (N): C 173.258 173.258 174.463 -1.205 RESID 622 (N): CA 51.163 51.163 52.170 -1.007 RESID 622 (N): CB 37.038 37.038 39.150 -2.112 RESID 622 (N): H 7.970 7.970 8.184 -0.214 RESID 623 (G): N 102.697 102.697 106.544 -3.847 RESID 623 (G): C 169.960 169.960 171.336 -1.376 RESID 623 (G): CA 46.700 46.700 45.320 1.380 RESID 623 (G): H 6.916 6.916 7.311 -0.395 RESID 624 (V): N 120.074 120.074 118.465 1.609 RESID 624 (V): HA 4.882 4.882 5.056 -0.174 RESID 624 (V): C 170.860 170.860 173.436 -2.576 RESID 624 (V): CA 58.597 58.597 58.742 -0.145 RESID 624 (V): CB 34.915 34.915 35.520 -0.605 RESID 624 (V): H 8.474 8.474 8.594 -0.120 RESID 625 (V): N 127.537 127.537 123.849 3.688 RESID 625 (V): HA 4.641 4.641 4.716 -0.075 RESID 625 (V): C 172.913 172.913 174.207 -1.294 RESID 625 (V): CA 60.474 60.474 59.840 0.634 RESID 625 (V): CB 34.138 34.138 33.752 0.386 RESID 625 (V): H 9.093 9.093 8.411 0.683 RESID 626 (H): N 124.236 124.236 125.499 -1.263 RESID 626 (H): HA 5.499 5.499 4.855 0.644 RESID 626 (H): C 175.690 175.690 174.868 0.822 RESID 626 (H): CA 53.204 53.204 54.192 -0.988 RESID 626 (H): CB 34.315 34.315 31.878 2.437 RESID 626 (H): H 8.732 8.732 8.724 0.008 RESID 627 (V): N 124.683 124.683 126.600 -1.917 RESID 627 (V): HA 4.493 4.493 4.164 0.329 RESID 627 (V): C 176.380 176.380 175.930 0.450 RESID 627 (V): CA 64.757 64.757 63.465 1.292 RESID 627 (V): CB 32.888 32.888 31.112 1.776 RESID 627 (V): H 8.827 8.827 8.565 0.262 RESID 628 (I): N 121.094 121.094 121.345 -0.251 RESID 628 (I): HA 5.143 5.143 4.788 0.355 RESID 628 (I): C 175.099 175.099 175.449 -0.350 RESID 628 (I): CA 60.255 60.255 59.512 0.743 RESID 628 (I): CB 42.613 42.613 40.948 1.665 RESID 628 (I): H 8.650 8.650 8.667 -0.017 RESID 629 (T): N 108.406 108.406 116.946 -8.540 RESID 629 (T): HA 4.666 4.666 4.585 0.081 RESID 629 (T): C 173.079 173.079 173.945 -0.866 RESID 629 (T): CA 61.373 61.373 61.528 -0.155 RESID 629 (T): CB 68.776 68.776 69.301 -0.525 RESID 629 (T): H 9.359 9.359 8.151 1.208 RESID 630 (N): N 117.726 117.726 116.801 0.925 RESID 630 (N): HA 4.820 4.820 4.975 -0.155 RESID 630 (N): C 172.152 172.152 173.447 -1.295 RESID 630 (N): CA 52.538 52.538 52.300 0.238 RESID 630 (N): CB 43.071 43.071 42.586 0.485 RESID 630 (N): H 7.404 7.404 7.795 -0.391 RESID 631 (V): N 118.213 118.213 119.410 -1.197 RESID 631 (V): HA 3.988 3.988 4.182 -0.194 RESID 631 (V): C 176.686 176.686 175.510 1.176 RESID 631 (V): CA 62.358 62.358 61.815 0.543 RESID 631 (V): CB 32.611 32.611 32.323 0.288 RESID 631 (V): H 8.137 8.137 8.286 -0.149 RESID 632 (L): N 132.179 132.179 128.471 3.708 RESID 632 (L): HA 4.209 4.209 4.202 0.007 RESID 632 (L): C 175.569 175.569 176.098 -0.529 RESID 632 (L): CA 55.215 55.215 54.491 0.724 RESID 632 (L): CB 41.473 41.473 41.364 0.109 RESID 632 (L): H 10.917 10.917 8.229 2.688 RESID 633 (Q): N 115.538 115.538 125.651 -10.113 RESID 633 (Q): HA 4.781 4.781 4.698 0.083 RESID 633 (Q): CA 52.392 52.392 52.780 -0.388 RESID 633 (Q): H 7.765 7.765 8.366 -0.601 N HA C CA CB H RESID 503 (G): 5.333 ----- 0.836 -0.520 ----- 0.193 RESID 504 (T): -2.283 -0.284 -0.099 0.707 1.687 1.273 RESID 505 (V): -2.478 -0.387 -0.651 0.099 0.210 1.362 RESID 506 (M): -3.426 0.331 0.389 -1.810 -0.874 -1.117 RESID 507 (D): 0.844 -0.160 0.696 1.017 -0.298 -0.276 RESID 508 (V): 1.091 -0.147 0.998 -0.431 -0.348 0.745 RESID 509 (L): -2.010 -0.271 0.911 -0.207 0.756 -0.401 RESID 510 (K): -0.340 -0.375 -0.045 1.842 -0.092 0.904 RESID 511 (G): -2.202 ----- -1.053 0.573 ----- 0.042 RESID 512 (D): 1.950 0.283 ----- 0.208 0.563 -0.177 RESID 513 (N): ----- 0.000 -0.104 -0.049 -0.709 ----- RESID 514 (R): -1.584 0.063 -2.446 -0.928 0.479 0.926 RESID 515 (F): -4.595 1.157 -1.610 -1.158 0.670 -1.476 RESID 516 (S): 1.376 -0.270 2.304 1.684 -0.621 -0.301 RESID 517 (M): 4.004 -0.111 0.223 0.891 -0.818 1.784 RESID 518 (L): 2.528 -0.141 -0.012 0.047 -0.198 1.093 RESID 519 (V): -0.126 -0.241 0.215 1.064 0.435 0.856 RESID 520 (A): 0.593 0.120 1.129 0.025 -0.108 -0.037 RESID 521 (A): 1.126 0.110 -0.899 -0.087 -0.427 0.575 RESID 522 (I): 1.157 -0.278 0.099 0.588 0.859 0.219 RESID 523 (Q): -1.597 0.116 1.542 -0.117 -0.651 -0.279 RESID 524 (S): 3.301 -0.098 -0.628 1.359 -0.050 0.522 RESID 525 (A): -2.347 0.086 -0.878 -0.645 0.328 0.278 RESID 526 (G): -0.852 ----- 1.828 1.226 ----- 0.062 RESID 527 (L): 0.546 -0.152 -1.334 1.090 3.094 -0.013 RESID 528 (T): 2.115 -0.509 -0.929 0.760 -0.102 -0.593 RESID 529 (E): -3.978 -0.138 0.855 -0.149 0.197 -0.289 RESID 530 (T): 1.598 -0.267 0.703 1.011 0.670 -0.613 RESID 531 (L): -2.052 -0.281 -0.222 1.045 1.118 -0.357 RESID 532 (N): -0.005 0.373 -1.058 -2.630 1.327 0.091 RESID 533 (R): -0.799 0.084 0.218 0.401 1.004 -0.462 RESID 534 (E): 1.487 -0.272 0.499 2.039 -0.913 0.153 RESID 535 (G): 4.452 ----- -1.588 0.112 ----- -0.659 RESID 536 (V): -3.004 -0.399 -0.198 -0.266 0.245 -0.568 RESID 537 (Y): -3.928 -0.029 1.091 0.195 -0.442 -0.269 RESID 538 (T): -2.099 -0.032 -0.145 0.131 1.575 -1.240 RESID 539 (V): -0.162 -0.281 -0.241 0.401 0.052 0.691 RESID 540 (F): 1.889 0.125 -1.772 1.348 -1.400 0.575 RESID 541 (A): -3.375 -0.151 ----- -0.252 4.081 0.441 RESID 542 (P): ----- -0.197 0.431 -1.136 -0.118 ----- RESID 543 (T): -3.027 -0.040 0.217 0.180 1.356 -0.721 RESID 544 (N): -0.495 0.068 0.820 -0.404 -1.163 0.037 RESID 545 (E): -0.149 ----- 0.094 0.212 0.480 -0.613 RESID 546 (A): 0.079 -0.039 1.477 0.563 1.208 -0.028 RESID 547 (F): -0.855 -0.368 1.758 1.417 0.953 -0.102 RESID 548 (R): -2.335 -0.102 -1.434 1.083 0.420 0.021 RESID 549 (A): -2.472 0.038 1.116 -0.662 -0.154 -0.432 RESID 550 (L): 1.320 -0.414 ----- 1.804 -0.454 -0.272 RESID 551 (P): ----- -0.153 ----- 0.614 0.130 ----- RESID 552 (P): ----- -0.091 ----- 0.317 1.373 ----- RESID 553 (R): ----- ----- 0.406 0.268 0.263 ----- RESID 554 (E): 2.096 0.186 -0.588 -1.221 0.602 -1.024 RESID 555 (R): 0.605 -0.203 -0.678 0.871 0.573 -0.280 RESID 556 (S): -3.069 -0.098 0.247 0.131 -0.056 -0.193 RESID 557 (R): 1.339 0.002 -0.684 0.774 0.708 0.113 RESID 558 (L): -2.724 -0.116 -1.807 0.044 0.284 0.128 RESID 559 (L): -2.097 -0.233 0.702 0.005 0.293 -0.553 RESID 560 (G): -2.410 ----- -0.917 -0.084 ----- -0.191 RESID 561 (D): 0.361 0.088 -0.994 0.069 -0.345 -0.355 RESID 562 (A): -3.272 0.016 1.347 0.435 0.082 -0.209 RESID 563 (K): -0.828 0.139 0.938 -0.242 -0.510 0.207 RESID 564 (E): 1.515 0.144 0.286 -0.543 -0.326 -1.010 RESID 565 (L): -0.148 0.133 -0.019 -0.173 -0.418 0.747 RESID 566 (A): -1.251 -0.025 -0.479 0.937 0.132 -0.099 RESID 567 (N): -2.595 -0.044 -1.198 0.669 0.228 -0.628 RESID 568 (I): -2.663 0.021 1.376 0.526 0.225 -0.043 RESID 569 (L): -0.163 -0.044 -0.414 0.801 0.525 0.728 RESID 570 (K): -3.388 -0.152 -0.363 1.874 0.025 0.176 RESID 571 (Y): 1.957 0.176 -4.813 -0.581 0.113 -0.145 RESID 572 (H): -7.776 -0.325 -0.190 0.093 -2.468 -0.268 RESID 573 (I): -1.749 0.568 0.957 -0.721 1.149 -0.025 RESID 574 (G): -1.374 ----- -0.062 0.337 ----- 0.989 RESID 575 (D): 1.024 0.069 -0.938 -0.068 -0.809 -0.252 RESID 576 (E): -2.413 -0.056 -0.099 0.140 0.603 -0.493 RESID 577 (I): -3.554 -1.034 -0.960 0.978 0.121 -0.115 RESID 578 (L): 1.210 -0.042 -0.921 0.280 0.199 -0.175 RESID 579 (V): -3.386 0.059 1.769 -0.854 -0.042 -0.169 RESID 580 (S): 2.922 -0.369 0.780 2.250 -0.478 2.273 RESID 581 (G): -0.665 ----- -0.402 0.616 ----- -0.080 RESID 582 (G): -0.169 ----- -0.798 0.293 ----- 0.651 RESID 583 (I): -0.099 0.131 -1.472 -0.927 0.592 0.090 RESID 584 (G): 5.671 ----- -0.796 -0.642 ----- -0.120 RESID 585 (A): -0.382 -0.275 1.586 2.111 -1.486 0.397 RESID 586 (L): 0.235 -0.153 0.677 1.585 -1.831 -0.211 RESID 587 (V): 3.559 -0.140 -0.160 0.647 -0.033 0.261 RESID 588 (R): -0.683 0.615 -0.116 -0.878 -0.423 -0.075 RESID 589 (L): 1.606 -0.144 -0.194 -0.128 2.613 -0.119 RESID 590 (K): 1.897 -0.677 -1.883 2.231 -1.180 0.575 RESID 591 (S): 2.639 0.384 1.854 1.498 2.116 -0.562 RESID 592 (L): -0.485 0.139 0.329 -0.302 -0.183 0.665 RESID 593 (Q): 2.859 ----- -0.966 -1.006 -2.295 -0.132 RESID 594 (G): 2.566 ----- -0.316 0.712 ----- -0.111 RESID 595 (D): -0.428 0.077 1.728 0.261 -1.384 0.811 RESID 596 (K): 0.620 0.237 0.877 0.744 0.429 0.553 RESID 597 (L): -0.298 -0.012 -0.258 0.102 2.209 0.120 RESID 598 (E): -4.994 0.373 0.040 -0.609 1.044 -0.686 RESID 599 (V): 2.349 -0.062 -0.892 -0.562 -0.199 1.300 RESID 600 (S): -1.265 0.077 -0.119 -0.084 1.126 0.332 RESID 601 (L): -0.688 -0.045 0.544 -0.492 0.333 -0.052 RESID 602 (K): -1.087 -0.181 ----- 0.310 0.740 -0.837 RESID 603 (N): ----- -0.120 -0.566 0.652 0.776 ----- RESID 604 (N): -1.274 -0.164 -0.045 0.717 -0.318 0.208 RESID 605 (V): 2.255 -0.143 2.005 1.501 -0.613 0.486 RESID 606 (V): 4.506 -0.463 0.098 1.438 -1.227 0.811 RESID 607 (S): -3.394 0.145 -0.201 -0.193 -0.460 0.653 RESID 608 (V): -1.479 -0.357 -1.106 -2.291 0.606 0.281 RESID 609 (N): 0.470 -0.020 0.490 -0.752 -0.690 0.496 RESID 610 (K): -2.780 -0.271 -0.490 -0.173 -0.965 -0.165 RESID 611 (E): 5.189 0.142 ----- -0.644 ----- 1.156 RESID 612 (P): ----- 0.299 1.145 -0.047 0.020 ----- RESID 613 (V): 2.149 0.285 0.581 -0.035 -0.370 1.037 RESID 614 (A): 0.771 0.009 1.281 0.531 -0.466 -0.085 RESID 615 (E): -1.520 0.088 ----- -0.673 ----- -0.931 RESID 616 (P): ----- 0.531 0.821 -0.511 0.931 ----- RESID 617 (D): -4.242 -0.246 0.107 -0.102 -2.684 1.590 RESID 618 (I): 0.415 -0.237 0.732 2.274 -2.563 0.907 RESID 619 (M): -1.936 0.099 -0.173 0.413 -0.113 -0.767 RESID 620 (A): -2.812 0.034 0.078 -0.894 0.332 0.131 RESID 621 (T): -4.160 -0.122 1.558 -0.115 -0.322 0.439 RESID 622 (N): 0.942 0.084 -1.205 -1.007 -2.112 -0.214 RESID 623 (G): -3.847 ----- -1.376 1.380 ----- -0.395 RESID 624 (V): 1.609 -0.174 -2.576 -0.145 -0.605 -0.120 RESID 625 (V): 3.688 -0.075 -1.294 0.634 0.386 0.683 RESID 626 (H): -1.263 0.644 0.822 -0.988 2.437 0.008 RESID 627 (V): -1.917 0.329 0.450 1.292 1.776 0.262 RESID 628 (I): -0.251 0.355 -0.350 0.743 1.665 -0.017 RESID 629 (T): -8.540 0.081 -0.866 -0.155 -0.525 1.208 RESID 630 (N): 0.925 -0.155 -1.295 0.238 0.485 -0.391 RESID 631 (V): -1.197 -0.194 1.176 0.543 0.288 -0.149 RESID 632 (L): 3.708 0.007 -0.529 0.724 0.109 2.688 RESID 633 (Q): -10.113 0.083 ----- -0.388 ----- -0.601 DATA CS_STAT_INFO N RMS: 2.714 ppm Count: 123 Average Difference: 0.479 +/- 2.682 ppm DATA CS_STAT_INFO HA RMS: 0.309 ppm Count: 136 Average Difference: 0.023 +/- 0.310 ppm DATA CS_STAT_INFO C RMS: 1.079 ppm Count: 123 Average Difference: 0.048 +/- 1.083 ppm DATA CS_STAT_INFO CA RMS: 0.916 ppm Count: 132 Average Difference: -0.239 +/- 0.888 ppm DATA CS_STAT_INFO CB RMS: 1.073 ppm Count: 118 Average Difference: -0.122 +/- 1.070 ppm DATA CS_STAT_INFO HN RMS: 0.681 ppm Count: 123 Average Difference: -0.103 +/- 0.676 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 502 (M): C 175.880 175.880 175.626 0.254 RESID 502 (M): CA 55.950 55.950 55.956 -0.006 RESID 502 (M): CB 34.203 34.203 32.555 1.648 RESID 503 (G): N 111.090 111.090 111.375 -0.285 RESID 503 (G): C 174.009 174.009 172.534 1.475 RESID 503 (G): CA 44.477 44.477 44.877 -0.400 RESID 503 (G): H 8.375 8.375 8.221 0.154 RESID 504 (T): N 111.543 111.543 112.389 -0.846 RESID 504 (T): HA 4.437 4.437 4.783 -0.346 RESID 504 (T): C 176.361 176.361 176.446 -0.085 RESID 504 (T): CA 61.972 61.972 60.536 1.435 RESID 504 (T): CB 73.041 73.041 70.999 2.042 RESID 504 (T): H 9.227 9.227 8.176 1.051 RESID 505 (V): N 118.236 118.236 120.269 -2.033 RESID 505 (V): HA 3.253 3.253 3.557 -0.304 RESID 505 (V): C 177.287 177.287 177.760 -0.473 RESID 505 (V): CA 67.124 67.124 66.835 0.289 RESID 505 (V): CB 31.497 31.497 31.422 0.075 RESID 505 (V): H 9.896 9.896 8.679 1.217 RESID 506 (M): N 114.146 114.146 117.490 -3.344 RESID 506 (M): HA 4.358 4.358 4.083 0.275 RESID 506 (M): C 178.126 178.126 178.462 -0.336 RESID 506 (M): CA 56.050 56.050 57.530 -1.480 RESID 506 (M): CB 30.608 30.608 31.137 -0.529 RESID 506 (M): H 6.970 6.970 7.949 -0.979 RESID 507 (D): N 120.413 120.413 119.755 0.658 RESID 507 (D): HA 4.253 4.253 4.433 -0.180 RESID 507 (D): C 179.824 179.824 178.510 1.314 RESID 507 (D): CA 58.147 58.147 57.434 0.713 RESID 507 (D): CB 40.478 40.478 40.765 -0.287 RESID 507 (D): H 7.433 7.433 7.524 -0.091 RESID 508 (V): N 121.366 121.366 120.129 1.237 RESID 508 (V): HA 3.565 3.565 3.757 -0.192 RESID 508 (V): C 179.112 179.112 177.899 1.213 RESID 508 (V): CA 66.149 66.149 66.629 -0.480 RESID 508 (V): CB 31.570 31.570 31.822 -0.252 RESID 508 (V): H 8.157 8.157 7.599 0.558 RESID 509 (L): N 117.252 117.252 117.614 -0.362 RESID 509 (L): HA 4.022 4.022 4.402 -0.380 RESID 509 (L): C 179.092 179.092 178.789 0.303 RESID 509 (L): CA 57.344 57.344 57.283 0.061 RESID 509 (L): CB 41.922 41.922 41.339 0.583 RESID 509 (L): H 7.859 7.859 8.001 -0.142 RESID 510 (K): N 114.815 114.815 117.990 -3.175 RESID 510 (K): HA 3.954 3.954 4.270 -0.316 RESID 510 (K): C 178.026 178.026 178.425 -0.399 RESID 510 (K): CA 59.144 59.144 57.523 1.621 RESID 510 (K): CB 32.697 32.697 32.603 0.094 RESID 510 (K): H 8.376 8.376 7.654 0.722 RESID 511 (G): N 104.635 104.635 106.894 -2.259 RESID 511 (G): C 172.558 172.558 174.043 -1.485 RESID 511 (G): CA 45.505 45.505 45.495 0.010 RESID 511 (G): H 7.593 7.593 8.085 -0.492 RESID 512 (D): N 120.111 120.111 118.499 1.612 RESID 512 (D): HA 4.995 4.995 4.617 0.378 RESID 512 (D): CA 52.583 52.583 52.228 0.355 RESID 512 (D): CB 43.957 43.957 43.398 0.559 RESID 512 (D): H 7.065 7.065 7.263 -0.198 RESID 513 (N): HA 4.448 4.448 4.451 -0.003 RESID 513 (N): C 176.736 176.736 176.527 0.209 RESID 513 (N): CA 55.892 55.892 55.554 0.338 RESID 513 (N): CB 38.085 38.085 38.806 -0.721 RESID 514 (R): N 118.917 118.917 119.378 -0.461 RESID 514 (R): HA 4.169 4.169 4.239 -0.070 RESID 514 (R): C 176.145 176.145 178.778 -2.633 RESID 514 (R): CA 58.062 58.062 58.144 -0.082 RESID 514 (R): CB 30.666 30.666 30.017 0.649 RESID 514 (R): H 8.581 8.581 8.125 0.456 RESID 515 (F): N 113.226 113.226 119.329 -6.103 RESID 515 (F): HA 5.779 5.779 4.603 1.176 RESID 515 (F): C 176.587 176.587 177.915 -1.328 RESID 515 (F): CA 56.064 56.064 57.423 -1.359 RESID 515 (F): CB 38.571 38.571 37.716 0.855 RESID 515 (F): H 7.600 7.600 9.106 -1.506 RESID 516 (S): N 116.620 116.620 115.795 0.825 RESID 516 (S): HA 4.049 4.049 4.196 -0.147 RESID 516 (S): C 178.564 178.564 176.543 2.021 RESID 516 (S): CA 62.683 62.683 61.191 1.492 RESID 516 (S): CB 62.150 62.150 62.805 -0.655 RESID 516 (S): H 7.532 7.532 7.824 -0.292 RESID 517 (M): N 124.356 124.356 120.110 4.246 RESID 517 (M): HA 3.991 3.991 4.042 -0.051 RESID 517 (M): C 178.066 178.066 178.077 -0.011 RESID 517 (M): CA 59.462 59.462 58.459 1.004 RESID 517 (M): CB 31.596 31.596 32.337 -0.741 RESID 517 (M): H 9.291 9.291 7.479 1.812 RESID 518 (L): N 123.835 123.835 120.875 2.960 RESID 518 (L): HA 3.921 3.921 4.156 -0.235 RESID 518 (L): C 178.217 178.217 178.298 -0.081 RESID 518 (L): CA 58.140 58.140 58.071 0.069 RESID 518 (L): CB 41.332 41.332 41.505 -0.173 RESID 518 (L): H 8.615 8.615 7.442 1.173 RESID 519 (V): N 118.876 118.876 119.960 -1.084 RESID 519 (V): HA 3.305 3.305 3.555 -0.250 RESID 519 (V): C 178.174 178.174 177.821 0.353 RESID 519 (V): CA 67.850 67.850 67.334 0.516 RESID 519 (V): CB 31.701 31.701 30.923 0.778 RESID 519 (V): H 9.059 9.059 8.167 0.892 RESID 520 (A): N 122.184 122.184 121.489 0.695 RESID 520 (A): HA 4.156 4.156 4.005 0.151 RESID 520 (A): C 180.310 180.310 179.343 0.967 RESID 520 (A): CA 55.066 55.066 55.128 -0.062 RESID 520 (A): CB 17.806 17.806 17.862 -0.056 RESID 520 (A): H 7.482 7.482 7.700 -0.218 RESID 521 (A): N 123.379 123.379 121.617 1.762 RESID 521 (A): HA 4.102 4.102 4.055 0.047 RESID 521 (A): C 178.705 178.705 179.624 -0.919 RESID 521 (A): CA 54.908 54.908 54.770 0.139 RESID 521 (A): CB 17.871 17.871 18.389 -0.518 RESID 521 (A): H 8.286 8.286 7.396 0.890 RESID 522 (I): N 120.263 120.263 119.066 1.197 RESID 522 (I): HA 3.304 3.304 3.547 -0.243 RESID 522 (I): C 178.025 178.025 178.319 -0.294 RESID 522 (I): CA 65.979 65.979 65.396 0.583 RESID 522 (I): CB 38.367 38.367 37.584 0.784 RESID 522 (I): H 8.900 8.900 8.574 0.326 RESID 523 (Q): N 118.959 118.959 116.992 1.967 RESID 523 (Q): HA 4.188 4.188 4.153 0.035 RESID 523 (Q): C 180.253 180.253 178.138 2.115 RESID 523 (Q): CA 58.593 58.593 58.192 0.401 RESID 523 (Q): CB 27.632 27.632 28.098 -0.466 RESID 523 (Q): H 7.898 7.898 8.382 -0.484 RESID 524 (S): N 118.150 118.150 114.127 4.023 RESID 524 (S): HA 4.188 4.188 4.370 -0.182 RESID 524 (S): C 175.635 175.635 175.276 0.359 RESID 524 (S): CA 61.732 61.732 60.178 1.554 RESID 524 (S): CB 63.140 63.140 63.548 -0.408 RESID 524 (S): H 8.405 8.405 7.482 0.923 RESID 525 (A): N 119.360 119.360 121.617 -2.257 RESID 525 (A): HA 4.368 4.368 4.309 0.059 RESID 525 (A): C 176.960 176.960 177.909 -0.949 RESID 525 (A): CA 52.156 52.156 52.697 -0.541 RESID 525 (A): CB 19.947 19.947 20.197 -0.250 RESID 525 (A): H 8.277 8.277 7.654 0.623 RESID 526 (G): N 105.968 105.968 105.594 0.374 RESID 526 (G): C 176.602 176.602 174.911 1.691 RESID 526 (G): CA 46.475 46.475 44.938 1.538 RESID 526 (G): H 7.789 7.789 8.270 -0.481 RESID 527 (L): N 118.466 118.466 119.412 -0.946 RESID 527 (L): HA 4.453 4.453 4.613 -0.160 RESID 527 (L): C 175.805 175.805 177.543 -1.738 RESID 527 (L): CA 54.816 54.816 54.027 0.789 RESID 527 (L): CB 45.181 45.181 40.099 5.082 RESID 527 (L): H 8.088 8.088 7.685 0.403 RESID 528 (T): N 118.037 118.037 115.091 2.946 RESID 528 (T): HA 3.539 3.539 3.944 -0.405 RESID 528 (T): C 175.526 175.526 175.406 0.120 RESID 528 (T): CA 66.828 66.828 66.227 0.601 RESID 528 (T): CB 68.754 68.754 68.462 0.292 RESID 528 (T): H 7.593 7.593 8.175 -0.582 RESID 529 (E): N 117.711 117.711 118.879 -1.168 RESID 529 (E): HA 3.972 3.972 4.076 -0.104 RESID 529 (E): C 179.395 179.395 178.102 1.293 RESID 529 (E): CA 59.788 59.788 59.016 0.772 RESID 529 (E): CB 28.458 28.458 29.221 -0.763 RESID 529 (E): H 8.304 8.304 8.537 -0.233 RESID 530 (T): N 116.155 116.155 115.031 1.124 RESID 530 (T): HA 3.756 3.756 4.005 -0.249 RESID 530 (T): C 175.838 175.838 176.017 -0.179 RESID 530 (T): CA 67.156 67.156 65.917 1.239 RESID 530 (T): CB 69.159 69.159 68.636 0.523 RESID 530 (T): H 7.692 7.692 7.227 0.465 RESID 531 (L): N 116.655 116.655 117.825 -1.170 RESID 531 (L): HA 3.921 3.921 4.074 -0.153 RESID 531 (L): C 176.177 176.177 176.301 -0.124 RESID 531 (L): CA 55.553 55.553 54.536 1.017 RESID 531 (L): CB 41.533 41.533 40.422 1.111 RESID 531 (L): H 7.103 7.103 7.332 -0.229 RESID 532 (N): N 118.711 118.711 117.229 1.482 RESID 532 (N): HA 4.976 4.976 4.649 0.327 RESID 532 (N): C 174.819 174.819 175.555 -0.736 RESID 532 (N): CA 52.121 52.121 53.559 -1.438 RESID 532 (N): CB 40.989 40.989 39.603 1.386 RESID 532 (N): H 7.735 7.735 7.377 0.358 RESID 533 (R): N 119.777 119.777 119.738 0.039 RESID 533 (R): HA 4.529 4.529 4.501 0.028 RESID 533 (R): C 175.340 175.340 175.130 0.210 RESID 533 (R): CA 55.624 55.624 55.243 0.381 RESID 533 (R): CB 32.805 32.805 31.540 1.265 RESID 533 (R): H 7.287 7.287 7.418 -0.131 RESID 534 (E): N 120.198 120.198 119.895 0.303 RESID 534 (E): HA 4.235 4.235 4.255 -0.020 RESID 534 (E): C 176.305 176.305 176.309 -0.004 RESID 534 (E): CA 57.738 57.738 56.393 1.345 RESID 534 (E): CB 29.694 29.694 29.975 -0.281 RESID 534 (E): H 8.517 8.517 8.308 0.209 RESID 535 (G): N 111.018 111.018 107.744 3.274 RESID 535 (G): C 170.570 170.570 172.340 -1.770 RESID 535 (G): CA 44.825 44.825 44.730 0.095 RESID 535 (G): H 7.955 7.955 8.754 -0.799 RESID 536 (V): N 114.867 114.867 118.944 -4.077 RESID 536 (V): HA 4.128 4.128 4.651 -0.523 RESID 536 (V): C 173.020 173.020 173.637 -0.617 RESID 536 (V): CA 59.407 59.407 59.331 0.076 RESID 536 (V): CB 33.682 33.682 33.614 0.068 RESID 536 (V): H 7.198 7.198 7.836 -0.638 RESID 537 (Y): N 117.363 117.363 122.993 -5.630 RESID 537 (Y): HA 5.199 5.199 5.079 0.120 RESID 537 (Y): C 176.278 176.278 174.988 1.290 RESID 537 (Y): CA 56.770 56.770 57.199 -0.429 RESID 537 (Y): CB 42.544 42.544 42.704 -0.160 RESID 537 (Y): H 7.507 7.507 7.721 -0.214 RESID 538 (T): N 117.120 117.120 121.334 -4.214 RESID 538 (T): HA 4.781 4.781 4.921 -0.140 RESID 538 (T): C 173.406 173.406 173.363 0.043 RESID 538 (T): CA 62.197 62.197 61.704 0.493 RESID 538 (T): CB 70.922 70.922 69.202 1.720 RESID 538 (T): H 7.906 7.906 9.407 -1.501 RESID 539 (V): N 126.768 126.768 127.336 -0.568 RESID 539 (V): HA 4.603 4.603 4.994 -0.391 RESID 539 (V): C 174.038 174.038 174.491 -0.453 RESID 539 (V): CA 61.168 61.168 60.476 0.692 RESID 539 (V): CB 33.995 33.995 33.355 0.640 RESID 539 (V): H 9.154 9.154 8.570 0.584 RESID 540 (F): N 128.517 128.517 126.798 1.719 RESID 540 (F): HA 5.331 5.331 5.108 0.223 RESID 540 (F): C 173.429 173.429 175.178 -1.749 RESID 540 (F): CA 57.682 57.682 56.525 1.157 RESID 540 (F): CB 38.449 38.449 39.471 -1.022 RESID 540 (F): H 9.087 9.087 8.682 0.405 RESID 541 (A): N 125.981 125.981 129.409 -3.428 RESID 541 (A): HA 4.583 4.583 4.734 -0.151 RESID 541 (A): CA 48.996 48.996 49.130 -0.134 RESID 541 (A): CB 23.007 23.007 19.120 3.887 RESID 541 (A): H 8.666 8.666 8.326 0.340 RESID 542 (P): HA 5.017 5.017 5.468 -0.451 RESID 542 (P): C 177.809 177.809 177.468 0.341 RESID 542 (P): CA 61.079 61.079 62.093 -1.014 RESID 542 (P): CB 31.835 31.835 32.129 -0.294 RESID 543 (T): N 112.053 112.053 115.114 -3.061 RESID 543 (T): HA 4.464 4.464 4.565 -0.101 RESID 543 (T): C 176.413 176.413 176.165 0.248 RESID 543 (T): CA 60.762 60.762 60.312 0.450 RESID 543 (T): CB 71.542 71.542 70.418 1.124 RESID 543 (T): H 7.731 7.731 8.452 -0.721 RESID 544 (N): N 119.183 119.183 118.791 0.392 RESID 544 (N): HA 4.700 4.700 4.583 0.117 RESID 544 (N): C 178.324 178.324 177.544 0.780 RESID 544 (N): CA 56.306 56.306 56.581 -0.275 RESID 544 (N): CB 37.206 37.206 38.686 -1.480 RESID 544 (N): H 8.883 8.883 8.763 0.120 RESID 545 (E): N 118.549 118.549 119.321 -0.772 RESID 545 (E): C 178.200 178.200 178.097 0.103 RESID 545 (E): CA 59.936 59.936 59.154 0.782 RESID 545 (E): CB 29.347 29.347 29.232 0.115 RESID 545 (E): H 8.283 8.283 8.077 0.206 RESID 546 (A): N 122.120 122.120 122.372 -0.252 RESID 546 (A): HA 4.044 4.044 4.104 -0.060 RESID 546 (A): C 180.432 180.432 179.420 1.012 RESID 546 (A): CA 55.069 55.069 54.673 0.396 RESID 546 (A): CB 19.593 19.593 18.410 1.183 RESID 546 (A): H 7.485 7.485 7.583 -0.098 RESID 547 (F): N 115.213 115.213 116.816 -1.603 RESID 547 (F): HA 4.046 4.046 4.289 -0.243 RESID 547 (F): C 179.098 179.098 177.367 1.731 RESID 547 (F): CA 62.105 62.105 61.290 0.815 RESID 547 (F): CB 39.759 39.759 38.633 1.126 RESID 547 (F): H 7.363 7.363 7.515 -0.152 RESID 548 (R): N 118.451 118.451 120.205 -1.754 RESID 548 (R): HA 3.989 3.989 4.165 -0.176 RESID 548 (R): C 176.382 176.382 177.584 -1.202 RESID 548 (R): CA 58.915 58.915 57.420 1.495 RESID 548 (R): CB 30.150 30.150 29.802 0.348 RESID 548 (R): H 8.266 8.266 7.714 0.552 RESID 549 (A): N 118.978 118.978 121.417 -2.439 RESID 549 (A): HA 4.279 4.279 4.273 0.006 RESID 549 (A): C 178.745 178.745 178.077 0.668 RESID 549 (A): CA 52.652 52.652 52.856 -0.204 RESID 549 (A): CB 18.947 18.947 19.105 -0.158 RESID 549 (A): H 7.416 7.416 7.820 -0.404 RESID 550 (L): N 119.842 119.842 121.584 -1.742 RESID 550 (L): HA 4.531 4.531 4.484 0.047 RESID 550 (L): CA 53.313 53.313 53.148 0.165 RESID 550 (L): CB 42.418 42.418 42.032 0.386 RESID 550 (L): H 7.138 7.138 7.454 -0.316 RESID 551 (P): HA 4.789 4.789 4.839 -0.050 RESID 551 (P): CA 61.784 61.784 61.164 0.620 RESID 551 (P): CB 31.342 31.342 31.358 -0.017 RESID 552 (P): HA 4.115 4.115 4.153 -0.038 RESID 552 (P): CA 66.346 66.346 65.793 0.553 RESID 552 (P): CB 33.383 33.383 31.835 1.548 RESID 553 (R): C 179.024 179.024 178.807 0.217 RESID 553 (R): CA 59.454 59.454 59.736 -0.282 RESID 553 (R): CB 29.694 29.694 29.914 -0.220 RESID 554 (E): N 119.712 119.712 119.116 0.596 RESID 554 (E): HA 4.366 4.366 4.192 0.174 RESID 554 (E): C 178.437 178.437 178.898 -0.461 RESID 554 (E): CA 58.362 58.362 58.518 -0.156 RESID 554 (E): CB 29.727 29.727 29.626 0.101 RESID 554 (E): H 7.526 7.526 7.760 -0.234 RESID 555 (R): N 120.112 120.112 120.482 -0.370 RESID 555 (R): HA 3.845 3.845 4.046 -0.201 RESID 555 (R): C 177.902 177.902 178.760 -0.858 RESID 555 (R): CA 60.362 60.362 59.643 0.719 RESID 555 (R): CB 30.295 30.295 30.210 0.085 RESID 555 (R): H 8.452 8.452 8.735 -0.283 RESID 556 (S): N 111.829 111.829 113.560 -1.731 RESID 556 (S): HA 4.138 4.138 4.235 -0.097 RESID 556 (S): C 177.151 177.151 175.853 1.298 RESID 556 (S): CA 61.661 61.661 61.021 0.640 RESID 556 (S): CB 62.874 62.874 62.865 0.009 RESID 556 (S): H 8.200 8.200 8.353 -0.153 RESID 557 (R): N 122.459 122.459 120.280 2.179 RESID 557 (R): HA 4.068 4.068 4.096 -0.028 RESID 557 (R): C 178.190 178.190 179.312 -1.122 RESID 557 (R): CA 59.121 59.121 58.912 0.209 RESID 557 (R): CB 30.508 30.508 30.114 0.394 RESID 557 (R): H 7.589 7.589 7.331 0.258 RESID 558 (L): N 117.826 117.826 121.426 -3.600 RESID 558 (L): HA 4.109 4.109 4.172 -0.063 RESID 558 (L): C 177.217 177.217 178.651 -1.434 RESID 558 (L): CA 57.778 57.778 57.638 0.140 RESID 558 (L): CB 42.428 42.428 42.420 0.008 RESID 558 (L): H 8.034 8.034 7.631 0.403 RESID 559 (L): N 112.187 112.187 117.238 -5.051 RESID 559 (L): HA 4.211 4.211 4.328 -0.117 RESID 559 (L): C 179.037 179.037 177.636 1.401 RESID 559 (L): CA 56.250 56.250 55.815 0.435 RESID 559 (L): CB 41.186 41.186 41.456 -0.270 RESID 559 (L): H 7.844 7.844 8.617 -0.773 RESID 560 (G): N 104.550 104.550 106.164 -1.614 RESID 560 (G): C 173.292 173.292 173.218 0.074 RESID 560 (G): CA 45.525 45.525 44.822 0.703 RESID 560 (G): H 7.565 7.565 7.600 -0.035 RESID 561 (D): N 120.720 120.720 120.526 0.194 RESID 561 (D): HA 4.896 4.896 4.874 0.022 RESID 561 (D): C 174.791 174.791 175.833 -1.042 RESID 561 (D): CA 52.557 52.557 53.269 -0.712 RESID 561 (D): CB 42.146 42.146 43.404 -1.258 RESID 561 (D): H 7.255 7.255 7.592 -0.337 RESID 562 (A): N 126.814 126.814 129.728 -2.914 RESID 562 (A): HA 4.041 4.041 4.046 -0.005 RESID 562 (A): C 180.100 180.100 178.767 1.333 RESID 562 (A): CA 55.682 55.682 55.212 0.470 RESID 562 (A): CB 18.903 18.903 18.965 -0.062 RESID 562 (A): H 8.674 8.674 8.766 -0.092 RESID 563 (K): N 118.169 118.169 119.336 -1.167 RESID 563 (K): HA 4.157 4.157 4.052 0.105 RESID 563 (K): C 179.513 179.513 178.757 0.756 RESID 563 (K): CA 59.404 59.404 59.474 -0.070 RESID 563 (K): CB 31.966 31.966 32.240 -0.274 RESID 563 (K): H 8.143 8.143 7.798 0.345 RESID 564 (E): N 121.540 121.540 119.416 2.124 RESID 564 (E): HA 4.265 4.265 4.101 0.164 RESID 564 (E): C 179.400 179.400 179.214 0.186 RESID 564 (E): CA 58.381 58.381 58.630 -0.249 RESID 564 (E): CB 29.262 29.262 29.184 0.078 RESID 564 (E): H 7.812 7.812 8.562 -0.750 RESID 565 (L): N 120.816 120.816 120.690 0.126 RESID 565 (L): HA 4.114 4.114 3.971 0.143 RESID 565 (L): C 178.632 178.632 178.813 -0.181 RESID 565 (L): CA 58.006 58.006 58.041 -0.035 RESID 565 (L): CB 41.401 41.401 41.669 -0.268 RESID 565 (L): H 8.757 8.757 8.102 0.655 RESID 566 (A): N 118.909 118.909 120.700 -1.791 RESID 566 (A): HA 3.916 3.916 3.895 0.021 RESID 566 (A): C 178.874 178.874 179.473 -0.599 RESID 566 (A): CA 55.967 55.967 55.348 0.619 RESID 566 (A): CB 18.119 18.119 17.965 0.154 RESID 566 (A): H 8.058 8.058 8.177 -0.119 RESID 567 (N): N 115.314 115.314 117.850 -2.536 RESID 567 (N): HA 4.442 4.442 4.513 -0.071 RESID 567 (N): C 176.598 176.598 177.656 -1.058 RESID 567 (N): CA 57.146 57.146 56.479 0.667 RESID 567 (N): CB 39.032 39.032 38.892 0.140 RESID 567 (N): H 7.478 7.478 8.161 -0.683 RESID 568 (I): N 117.111 117.111 119.523 -2.412 RESID 568 (I): HA 3.996 3.996 4.001 -0.005 RESID 568 (I): C 179.707 179.707 178.467 1.240 RESID 568 (I): CA 63.604 63.604 63.481 0.123 RESID 568 (I): CB 37.428 37.428 37.339 0.089 RESID 568 (I): H 8.027 8.027 8.326 -0.299 RESID 569 (L): N 121.388 121.388 121.727 -0.339 RESID 569 (L): HA 4.100 4.100 4.160 -0.060 RESID 569 (L): C 179.729 179.729 180.074 -0.345 RESID 569 (L): CA 58.592 58.592 57.916 0.676 RESID 569 (L): CB 41.914 41.914 41.492 0.423 RESID 569 (L): H 8.985 8.985 8.442 0.543 RESID 570 (K): N 116.226 116.226 118.274 -2.048 RESID 570 (K): HA 3.938 3.938 4.118 -0.180 RESID 570 (K): C 177.620 177.620 178.210 -0.590 RESID 570 (K): CA 60.800 60.800 58.862 1.938 RESID 570 (K): CB 32.441 32.441 32.133 0.308 RESID 570 (K): H 8.525 8.525 8.456 0.069 RESID 571 (Y): N 120.076 120.076 118.125 1.951 RESID 571 (Y): HA 4.624 4.624 4.422 0.202 RESID 571 (Y): C 171.915 171.915 175.820 -3.905 RESID 571 (Y): CA 58.886 58.886 58.965 -0.079 RESID 571 (Y): CB 38.763 38.763 38.815 -0.052 RESID 571 (Y): H 7.624 7.624 7.694 -0.070 RESID 572 (H): N 108.895 108.895 115.534 -6.639 RESID 572 (H): HA 4.191 4.191 4.522 -0.331 RESID 572 (H): C 173.852 173.852 174.572 -0.720 RESID 572 (H): CA 58.870 58.870 58.001 0.869 RESID 572 (H): CB 28.158 28.158 30.753 -2.595 RESID 572 (H): H 7.532 7.532 7.718 -0.186 RESID 573 (I): N 117.580 117.580 119.356 -1.776 RESID 573 (I): HA 5.209 5.209 4.752 0.457 RESID 573 (I): C 175.691 175.691 174.543 1.148 RESID 573 (I): CA 59.627 59.627 60.355 -0.728 RESID 573 (I): CB 40.690 40.690 40.178 0.512 RESID 573 (I): H 7.310 7.310 7.375 -0.065 RESID 574 (G): N 111.704 111.704 113.134 -1.430 RESID 574 (G): C 173.963 173.963 173.532 0.431 RESID 574 (G): CA 43.935 43.935 43.763 0.172 RESID 574 (G): H 10.187 10.187 9.215 0.972 RESID 575 (D): N 120.565 120.565 119.577 0.988 RESID 575 (D): HA 4.768 4.768 4.813 -0.045 RESID 575 (D): C 174.774 174.774 175.130 -0.356 RESID 575 (D): CA 53.727 53.727 53.474 0.254 RESID 575 (D): CB 40.836 40.836 40.884 -0.048 RESID 575 (D): H 8.356 8.356 8.259 0.097 RESID 576 (E): N 114.303 114.303 116.724 -2.421 RESID 576 (E): HA 4.471 4.471 4.541 -0.070 RESID 576 (E): C 175.374 175.374 175.327 0.047 RESID 576 (E): CA 54.487 54.487 54.340 0.146 RESID 576 (E): CB 33.319 33.319 32.241 1.078 RESID 576 (E): H 7.271 7.271 7.925 -0.654 RESID 577 (I): N 120.967 120.967 125.390 -4.423 RESID 577 (I): HA 3.577 3.577 4.572 -0.995 RESID 577 (I): C 174.824 174.824 175.652 -0.828 RESID 577 (I): CA 62.328 62.328 61.160 1.168 RESID 577 (I): CB 38.410 38.410 38.323 0.087 RESID 577 (I): H 8.498 8.498 8.612 -0.114 RESID 578 (L): N 132.772 132.772 131.063 1.709 RESID 578 (L): HA 4.772 4.772 4.827 -0.055 RESID 578 (L): C 174.159 174.159 174.910 -0.751 RESID 578 (L): CA 53.897 53.897 53.636 0.261 RESID 578 (L): CB 44.049 44.049 44.207 -0.158 RESID 578 (L): H 7.992 7.992 8.618 -0.626 RESID 579 (V): N 118.382 118.382 123.374 -4.992 RESID 579 (V): HA 4.771 4.771 4.724 0.047 RESID 579 (V): C 178.418 178.418 176.978 1.440 RESID 579 (V): CA 59.503 59.503 60.310 -0.807 RESID 579 (V): CB 33.434 33.434 33.421 0.013 RESID 579 (V): H 7.954 7.954 8.134 -0.180 RESID 580 (S): N 121.875 121.875 119.100 2.775 RESID 580 (S): HA 3.838 3.838 4.233 -0.395 RESID 580 (S): C 177.145 177.145 176.731 0.414 RESID 580 (S): CA 62.909 62.909 62.030 0.879 RESID 580 (S): CB 62.215 62.215 62.489 -0.274 RESID 580 (S): H 11.083 11.083 8.862 2.221 RESID 581 (G): N 107.458 107.458 108.217 -0.759 RESID 581 (G): C 174.750 174.750 174.894 -0.144 RESID 581 (G): CA 45.939 45.939 45.785 0.154 RESID 581 (G): H 8.277 8.277 8.357 -0.080 RESID 582 (G): N 107.852 107.852 107.772 0.080 RESID 582 (G): C 174.378 174.378 175.115 -0.737 RESID 582 (G): CA 44.526 44.526 43.951 0.575 RESID 582 (G): H 8.246 8.246 7.511 0.735 RESID 583 (I): N 120.968 120.968 121.072 -0.104 RESID 583 (I): HA 3.817 3.817 3.879 -0.062 RESID 583 (I): C 175.640 175.640 176.646 -1.006 RESID 583 (I): CA 62.947 62.947 63.011 -0.064 RESID 583 (I): CB 39.088 39.088 38.553 0.535 RESID 583 (I): H 7.306 7.306 7.135 0.171 RESID 584 (G): N 112.093 112.093 107.429 4.664 RESID 584 (G): C 173.086 173.086 174.674 -1.588 RESID 584 (G): CA 45.544 45.544 44.933 0.611 RESID 584 (G): H 7.947 7.947 8.343 -0.396 RESID 585 (A): N 125.044 125.044 124.241 0.803 RESID 585 (A): HA 4.314 4.314 3.876 0.438 RESID 585 (A): C 177.355 177.355 175.485 1.870 RESID 585 (A): CA 54.149 54.149 53.680 0.469 RESID 585 (A): CB 19.671 19.671 18.293 1.378 RESID 585 (A): H 8.295 8.295 8.403 -0.108 RESID 586 (L): N 118.525 118.525 118.960 -0.435 RESID 586 (L): HA 4.713 4.713 4.772 -0.059 RESID 586 (L): C 175.568 175.568 175.095 0.473 RESID 586 (L): CA 56.164 56.164 54.540 1.624 RESID 586 (L): CB 43.695 43.695 45.566 -1.871 RESID 586 (L): H 7.804 7.804 7.911 -0.107 RESID 587 (V): N 128.017 128.017 125.138 2.879 RESID 587 (V): HA 4.303 4.303 4.342 -0.039 RESID 587 (V): C 174.137 174.137 174.384 -0.247 RESID 587 (V): CA 61.394 61.394 61.266 0.128 RESID 587 (V): CB 35.715 35.715 35.287 0.428 RESID 587 (V): H 9.514 9.514 8.980 0.534 RESID 588 (R): N 125.361 125.361 126.246 -0.885 RESID 588 (R): HA 5.264 5.264 4.746 0.518 RESID 588 (R): C 174.993 174.993 175.663 -0.670 RESID 588 (R): CA 54.767 54.767 55.487 -0.720 RESID 588 (R): CB 30.134 30.134 30.893 -0.759 RESID 588 (R): H 8.616 8.616 8.349 0.267 RESID 589 (L): N 128.011 128.011 127.090 0.921 RESID 589 (L): HA 4.568 4.568 4.640 -0.072 RESID 589 (L): C 174.937 174.937 175.505 -0.568 RESID 589 (L): CA 53.169 53.169 54.136 -0.967 RESID 589 (L): CB 46.013 46.013 44.033 1.980 RESID 589 (L): H 8.814 8.814 8.837 -0.023 RESID 590 (K): N 129.467 129.467 128.033 1.434 RESID 590 (K): HA 4.028 4.028 4.677 -0.649 RESID 590 (K): C 174.523 174.523 176.492 -1.969 RESID 590 (K): CA 58.450 58.450 55.604 2.846 RESID 590 (K): CB 32.398 32.398 32.550 -0.152 RESID 590 (K): H 9.414 9.414 9.431 -0.017 RESID 591 (S): N 121.877 121.877 118.666 3.211 RESID 591 (S): HA 5.622 5.622 5.051 0.571 RESID 591 (S): C 178.072 178.072 176.131 1.941 RESID 591 (S): CA 58.281 58.281 56.608 1.673 RESID 591 (S): CB 67.446 67.446 65.788 1.658 RESID 591 (S): H 7.965 7.965 8.728 -0.763 RESID 592 (L): N 121.378 121.378 121.760 -0.382 RESID 592 (L): HA 4.303 4.303 4.147 0.156 RESID 592 (L): C 178.509 178.509 178.687 -0.178 RESID 592 (L): CA 57.264 57.264 57.797 -0.533 RESID 592 (L): CB 41.391 41.391 40.816 0.575 RESID 592 (L): H 9.327 9.327 9.092 0.235 RESID 593 (Q): N 119.354 119.354 116.947 2.407 RESID 593 (Q): C 176.197 176.197 177.410 -1.213 RESID 593 (Q): CA 56.498 56.498 58.037 -1.539 RESID 593 (Q): CB 27.279 27.279 29.498 -2.220 RESID 593 (Q): H 7.526 7.526 8.090 -0.564 RESID 594 (G): N 109.497 109.497 107.712 1.785 RESID 594 (G): C 174.379 174.379 174.410 -0.031 RESID 594 (G): CA 45.468 45.468 44.693 0.775 RESID 594 (G): H 7.632 7.632 8.108 -0.476 RESID 595 (D): N 121.403 121.403 121.481 -0.078 RESID 595 (D): HA 4.900 4.900 4.869 0.031 RESID 595 (D): C 177.399 177.399 175.585 1.814 RESID 595 (D): CA 54.569 54.569 53.480 1.089 RESID 595 (D): CB 41.291 41.291 42.715 -1.424 RESID 595 (D): H 8.835 8.835 7.923 0.912 RESID 596 (K): N 119.362 119.362 119.273 0.089 RESID 596 (K): HA 5.044 5.044 4.717 0.327 RESID 596 (K): C 176.620 176.620 174.913 1.707 RESID 596 (K): CA 56.128 56.128 54.824 1.304 RESID 596 (K): CB 33.880 33.880 33.783 0.097 RESID 596 (K): H 9.018 9.018 8.455 0.563 RESID 597 (L): N 125.543 125.543 124.855 0.688 RESID 597 (L): HA 4.354 4.354 4.317 0.037 RESID 597 (L): C 176.218 176.218 175.543 0.675 RESID 597 (L): CA 53.937 53.937 53.931 0.006 RESID 597 (L): CB 45.114 45.114 42.474 2.640 RESID 597 (L): H 9.304 9.304 9.119 0.185 RESID 598 (E): N 121.122 121.122 127.590 -6.468 RESID 598 (E): HA 4.638 4.638 4.295 0.343 RESID 598 (E): C 175.099 175.099 174.953 0.146 RESID 598 (E): CA 55.729 55.729 55.324 0.405 RESID 598 (E): CB 30.554 30.554 28.896 1.658 RESID 598 (E): H 8.314 8.314 8.984 -0.670 RESID 599 (V): N 130.705 130.705 128.996 1.709 RESID 599 (V): HA 5.043 5.043 5.126 -0.083 RESID 599 (V): C 173.758 173.758 175.005 -1.247 RESID 599 (V): CA 61.106 61.106 61.464 -0.358 RESID 599 (V): CB 32.772 32.772 33.454 -0.682 RESID 599 (V): H 9.330 9.330 7.909 1.421 RESID 600 (S): N 119.932 119.932 121.586 -1.654 RESID 600 (S): HA 4.942 4.942 4.923 0.019 RESID 600 (S): C 171.934 171.934 171.896 0.038 RESID 600 (S): CA 56.624 56.624 56.862 -0.238 RESID 600 (S): CB 67.420 67.420 66.846 0.574 RESID 600 (S): H 9.016 9.016 9.037 -0.021 RESID 601 (L): N 122.984 122.984 122.647 0.337 RESID 601 (L): HA 5.047 5.047 5.206 -0.159 RESID 601 (L): C 175.753 175.753 174.542 1.211 RESID 601 (L): CA 54.293 54.293 54.197 0.097 RESID 601 (L): CB 45.099 45.099 45.621 -0.522 RESID 601 (L): H 7.919 7.919 9.013 -1.094 RESID 602 (K): N 126.471 126.471 126.639 -0.168 RESID 602 (K): HA 4.455 4.455 4.610 -0.155 RESID 602 (K): CA 55.698 55.698 56.126 -0.428 RESID 602 (K): CB 35.012 35.012 33.832 1.180 RESID 602 (K): H 8.335 8.335 9.116 -0.781 RESID 603 (N): HA 4.293 4.293 4.378 -0.085 RESID 603 (N): C 174.155 174.155 174.675 -0.520 RESID 603 (N): CA 54.747 54.747 53.895 0.852 RESID 603 (N): CB 37.176 37.176 37.490 -0.314 RESID 604 (N): N 108.810 108.810 111.408 -2.598 RESID 604 (N): HA 4.167 4.167 4.279 -0.112 RESID 604 (N): C 173.758 173.758 174.114 -0.356 RESID 604 (N): CA 55.175 55.175 54.517 0.658 RESID 604 (N): CB 38.207 38.207 38.522 -0.315 RESID 604 (N): H 8.680 8.680 8.435 0.245 RESID 605 (V): N 121.572 121.572 121.605 -0.033 RESID 605 (V): HA 4.288 4.288 4.190 0.098 RESID 605 (V): C 176.336 176.336 174.677 1.659 RESID 605 (V): CA 62.139 62.139 62.416 -0.277 RESID 605 (V): CB 34.436 34.436 32.510 1.926 RESID 605 (V): H 7.908 7.908 7.433 0.475 RESID 606 (V): N 133.223 133.223 128.692 4.531 RESID 606 (V): HA 4.627 4.627 5.191 -0.564 RESID 606 (V): C 174.704 174.704 174.562 0.142 RESID 606 (V): CA 61.787 61.787 59.600 2.187 RESID 606 (V): CB 32.211 32.211 34.038 -1.827 RESID 606 (V): H 9.418 9.418 8.723 0.695 RESID 607 (S): N 120.743 120.743 124.414 -3.671 RESID 607 (S): HA 5.365 5.365 5.193 0.172 RESID 607 (S): C 171.934 171.934 172.264 -0.330 RESID 607 (S): CA 56.958 56.958 56.280 0.678 RESID 607 (S): CB 66.469 66.469 66.185 0.284 RESID 607 (S): H 9.123 9.123 8.982 0.141 RESID 608 (V): N 121.138 121.138 122.071 -0.933 RESID 608 (V): HA 4.780 4.780 4.761 0.019 RESID 608 (V): C 173.903 173.903 175.300 -1.397 RESID 608 (V): CA 57.399 57.399 59.791 -2.392 RESID 608 (V): CB 33.962 33.962 33.360 0.602 RESID 608 (V): H 9.144 9.144 8.799 0.345 RESID 609 (N): N 128.266 128.266 127.897 0.369 RESID 609 (N): HA 4.265 4.265 4.281 -0.016 RESID 609 (N): C 175.296 175.296 174.823 0.473 RESID 609 (N): CA 54.008 54.008 54.624 -0.616 RESID 609 (N): CB 35.921 35.921 36.551 -0.630 RESID 609 (N): H 9.783 9.783 9.567 0.216 RESID 610 (K): N 107.513 107.513 112.292 -4.779 RESID 610 (K): HA 3.648 3.648 3.974 -0.326 RESID 610 (K): C 175.617 175.617 175.377 0.240 RESID 610 (K): CA 58.403 58.403 57.940 0.463 RESID 610 (K): CB 30.521 30.521 31.973 -1.452 RESID 610 (K): H 8.302 8.302 8.346 -0.044 RESID 611 (E): N 125.401 125.401 120.120 5.281 RESID 611 (E): HA 4.799 4.799 4.707 0.092 RESID 611 (E): CA 52.906 52.906 53.255 -0.350 RESID 611 (E): H 8.565 8.565 7.633 0.932 RESID 612 (P): HA 4.686 4.686 4.607 0.079 RESID 612 (P): C 177.464 177.464 176.513 0.951 RESID 612 (P): CA 62.663 62.663 62.556 0.107 RESID 612 (P): CB 32.151 32.151 32.177 -0.026 RESID 613 (V): N 124.842 124.842 122.773 2.069 RESID 613 (V): HA 4.284 4.284 3.977 0.307 RESID 613 (V): C 176.520 176.520 176.607 -0.087 RESID 613 (V): CA 62.290 62.290 62.657 -0.367 RESID 613 (V): CB 32.203 32.203 31.700 0.503 RESID 613 (V): H 9.226 9.226 8.373 0.853 RESID 614 (A): N 132.511 132.511 132.742 -0.231 RESID 614 (A): HA 4.337 4.337 4.240 0.097 RESID 614 (A): C 178.395 178.395 177.434 0.961 RESID 614 (A): CA 54.022 54.022 54.071 -0.049 RESID 614 (A): CB 19.663 19.663 19.798 -0.135 RESID 614 (A): H 8.910 8.910 8.937 -0.027 RESID 615 (E): N 115.091 115.091 115.762 -0.671 RESID 615 (E): HA 4.873 4.873 4.835 0.038 RESID 615 (E): CA 53.488 53.488 53.571 -0.083 RESID 615 (E): H 6.869 6.869 7.838 -0.969 RESID 616 (P): HA 5.644 5.644 5.062 0.582 RESID 616 (P): C 177.124 177.124 176.548 0.576 RESID 616 (P): CA 62.038 62.038 62.312 -0.274 RESID 616 (P): CB 33.662 33.662 32.682 0.980 RESID 617 (D): N 114.361 114.361 117.906 -3.545 RESID 617 (D): HA 3.885 3.885 4.192 -0.307 RESID 617 (D): C 174.982 174.982 175.074 -0.092 RESID 617 (D): CA 54.875 54.875 54.998 -0.123 RESID 617 (D): CB 37.661 37.661 40.201 -2.540 RESID 617 (D): H 9.745 9.745 8.306 1.439 RESID 618 (I): N 121.057 121.057 120.511 0.546 RESID 618 (I): HA 4.039 4.039 4.146 -0.107 RESID 618 (I): C 175.857 175.857 175.329 0.528 RESID 618 (I): CA 62.841 62.841 61.148 1.693 RESID 618 (I): CB 36.496 36.496 38.470 -1.974 RESID 618 (I): H 8.754 8.754 7.819 0.935 RESID 619 (M): N 125.664 125.664 127.598 -1.934 RESID 619 (M): HA 4.604 4.604 4.436 0.168 RESID 619 (M): C 174.825 174.825 175.498 -0.673 RESID 619 (M): CA 55.006 55.006 54.398 0.608 RESID 619 (M): CB 31.457 31.457 31.437 0.020 RESID 619 (M): H 8.077 8.077 8.724 -0.647 RESID 620 (A): N 122.929 122.929 127.116 -4.187 RESID 620 (A): HA 4.895 4.895 4.851 0.044 RESID 620 (A): C 177.945 177.945 176.954 0.991 RESID 620 (A): CA 50.023 50.023 50.849 -0.826 RESID 620 (A): CB 23.030 23.030 21.929 1.101 RESID 620 (A): H 8.386 8.386 8.119 0.267 RESID 621 (T): N 111.051 111.051 113.900 -2.849 RESID 621 (T): HA 4.046 4.046 4.255 -0.209 RESID 621 (T): C 176.366 176.366 175.084 1.282 RESID 621 (T): CA 64.526 64.526 64.231 0.295 RESID 621 (T): CB 68.423 68.423 69.153 -0.730 RESID 621 (T): H 9.176 9.176 8.918 0.258 RESID 622 (N): N 117.402 117.402 116.685 0.717 RESID 622 (N): HA 5.034 5.034 5.070 -0.036 RESID 622 (N): C 173.258 173.258 174.560 -1.302 RESID 622 (N): CA 51.163 51.163 51.660 -0.497 RESID 622 (N): CB 37.038 37.038 38.971 -1.933 RESID 622 (N): H 7.970 7.970 8.166 -0.196 RESID 623 (G): N 102.697 102.697 107.058 -4.361 RESID 623 (G): C 169.960 169.960 171.879 -1.919 RESID 623 (G): CA 46.700 46.700 44.922 1.778 RESID 623 (G): H 6.916 6.916 7.252 -0.336 RESID 624 (V): N 120.074 120.074 119.020 1.054 RESID 624 (V): HA 4.882 4.882 5.099 -0.217 RESID 624 (V): C 170.860 170.860 173.219 -2.359 RESID 624 (V): CA 58.597 58.597 59.217 -0.620 RESID 624 (V): CB 34.915 34.915 36.032 -1.117 RESID 624 (V): H 8.474 8.474 8.617 -0.143 RESID 625 (V): N 127.537 127.537 123.611 3.926 RESID 625 (V): HA 4.641 4.641 4.727 -0.086 RESID 625 (V): C 172.913 172.913 174.175 -1.262 RESID 625 (V): CA 60.474 60.474 59.882 0.592 RESID 625 (V): CB 34.138 34.138 34.411 -0.273 RESID 625 (V): H 9.093 9.093 8.470 0.623 RESID 626 (H): N 124.236 124.236 125.231 -0.995 RESID 626 (H): HA 5.499 5.499 4.848 0.651 RESID 626 (H): C 175.690 175.690 174.847 0.843 RESID 626 (H): CA 53.204 53.204 54.119 -0.915 RESID 626 (H): CB 34.315 34.315 31.763 2.552 RESID 626 (H): H 8.732 8.732 8.682 0.050 RESID 627 (V): N 124.683 124.683 126.628 -1.945 RESID 627 (V): HA 4.493 4.493 4.252 0.241 RESID 627 (V): C 176.380 176.380 175.867 0.513 RESID 627 (V): CA 64.757 64.757 63.591 1.166 RESID 627 (V): CB 32.888 32.888 31.273 1.615 RESID 627 (V): H 8.827 8.827 8.395 0.432 RESID 628 (I): N 121.094 121.094 120.886 0.208 RESID 628 (I): HA 5.143 5.143 4.830 0.313 RESID 628 (I): C 175.099 175.099 176.396 -1.297 RESID 628 (I): CA 60.255 60.255 59.390 0.865 RESID 628 (I): CB 42.613 42.613 41.375 1.238 RESID 628 (I): H 8.650 8.650 8.876 -0.226 RESID 629 (T): N 108.406 108.406 113.122 -4.716 RESID 629 (T): HA 4.666 4.666 4.450 0.216 RESID 629 (T): C 173.079 173.079 174.184 -1.105 RESID 629 (T): CA 61.373 61.373 62.486 -1.113 RESID 629 (T): CB 68.776 68.776 69.592 -0.816 RESID 629 (T): H 9.359 9.359 8.830 0.529 RESID 630 (N): N 117.726 117.726 117.969 -0.243 RESID 630 (N): HA 4.820 4.820 4.791 0.029 RESID 630 (N): C 172.152 172.152 173.431 -1.279 RESID 630 (N): CA 52.538 52.538 51.925 0.613 RESID 630 (N): CB 43.071 43.071 41.604 1.467 RESID 630 (N): H 7.404 7.404 7.652 -0.248 RESID 631 (V): N 118.213 118.213 120.240 -2.027 RESID 631 (V): HA 3.988 3.988 4.188 -0.200 RESID 631 (V): C 176.686 176.686 175.886 0.800 RESID 631 (V): CA 62.358 62.358 61.733 0.626 RESID 631 (V): CB 32.611 32.611 32.717 -0.106 RESID 631 (V): H 8.137 8.137 8.236 -0.099 RESID 632 (L): N 132.179 132.179 128.872 3.307 RESID 632 (L): HA 4.209 4.209 4.294 -0.085 RESID 632 (L): C 175.569 175.569 176.529 -0.960 RESID 632 (L): CA 55.215 55.215 55.448 -0.233 RESID 632 (L): CB 41.473 41.473 41.834 -0.361 RESID 632 (L): H 10.917 10.917 8.489 2.428 RESID 633 (Q): N 115.538 115.538 124.383 -8.845 RESID 633 (Q): HA 4.781 4.781 4.720 0.061 RESID 633 (Q): CA 52.392 52.392 52.730 -0.338 RESID 633 (Q): H 7.765 7.765 8.181 -0.416 N HA C CA CB H RESID 503 (G): -0.285 ----- 1.475 -0.400 ----- 0.154 RESID 504 (T): -0.846 -0.346 -0.085 1.435 2.042 1.051 RESID 505 (V): -2.033 -0.304 -0.473 0.289 0.075 1.217 RESID 506 (M): -3.344 0.275 -0.336 -1.480 -0.529 -0.979 RESID 507 (D): 0.658 -0.180 1.314 0.713 -0.287 -0.091 RESID 508 (V): 1.237 -0.192 1.213 -0.480 -0.252 0.558 RESID 509 (L): -0.362 -0.380 0.303 0.061 0.583 -0.142 RESID 510 (K): -3.175 -0.316 -0.399 1.621 0.094 0.722 RESID 511 (G): -2.259 ----- -1.485 0.010 ----- -0.492 RESID 512 (D): 1.612 0.378 ----- 0.355 0.559 -0.198 RESID 513 (N): ----- -0.003 0.209 0.338 -0.721 ----- RESID 514 (R): -0.461 -0.070 -2.633 -0.082 0.649 0.456 RESID 515 (F): -6.103 1.176 -1.328 -1.359 0.855 -1.506 RESID 516 (S): 0.825 -0.147 2.021 1.492 -0.655 -0.292 RESID 517 (M): 4.246 -0.051 -0.011 1.004 -0.741 1.812 RESID 518 (L): 2.960 -0.235 -0.081 0.069 -0.173 1.173 RESID 519 (V): -1.084 -0.250 0.353 0.516 0.778 0.892 RESID 520 (A): 0.695 0.151 0.967 -0.062 -0.056 -0.218 RESID 521 (A): 1.762 0.047 -0.919 0.139 -0.518 0.890 RESID 522 (I): 1.197 -0.243 -0.294 0.583 0.784 0.326 RESID 523 (Q): 1.967 0.035 2.115 0.401 -0.466 -0.484 RESID 524 (S): 4.023 -0.182 0.359 1.554 -0.408 0.923 RESID 525 (A): -2.257 0.059 -0.949 -0.541 -0.250 0.623 RESID 526 (G): 0.374 ----- 1.691 1.538 ----- -0.481 RESID 527 (L): -0.946 -0.160 -1.738 0.789 5.082 0.403 RESID 528 (T): 2.946 -0.405 0.120 0.601 0.292 -0.582 RESID 529 (E): -1.168 -0.104 1.293 0.772 -0.763 -0.233 RESID 530 (T): 1.124 -0.249 -0.179 1.239 0.523 0.465 RESID 531 (L): -1.170 -0.153 -0.124 1.017 1.111 -0.229 RESID 532 (N): 1.482 0.327 -0.736 -1.438 1.386 0.358 RESID 533 (R): 0.039 0.028 0.210 0.381 1.265 -0.131 RESID 534 (E): 0.303 -0.020 -0.004 1.345 -0.281 0.209 RESID 535 (G): 3.274 ----- -1.770 0.095 ----- -0.799 RESID 536 (V): -4.077 -0.523 -0.617 0.076 0.068 -0.638 RESID 537 (Y): -5.630 0.120 1.290 -0.429 -0.160 -0.214 RESID 538 (T): -4.214 -0.140 0.043 0.493 1.720 -1.501 RESID 539 (V): -0.568 -0.391 -0.453 0.692 0.640 0.584 RESID 540 (F): 1.719 0.223 -1.749 1.157 -1.022 0.405 RESID 541 (A): -3.428 -0.151 ----- -0.134 3.887 0.340 RESID 542 (P): ----- -0.451 0.341 -1.014 -0.294 ----- RESID 543 (T): -3.061 -0.101 0.248 0.450 1.124 -0.721 RESID 544 (N): 0.392 0.117 0.780 -0.275 -1.480 0.120 RESID 545 (E): -0.772 ----- 0.103 0.782 0.115 0.206 RESID 546 (A): -0.252 -0.060 1.012 0.396 1.183 -0.098 RESID 547 (F): -1.603 -0.243 1.731 0.815 1.126 -0.152 RESID 548 (R): -1.754 -0.176 -1.202 1.495 0.348 0.552 RESID 549 (A): -2.439 0.006 0.668 -0.204 -0.158 -0.404 RESID 550 (L): -1.742 0.047 ----- 0.165 0.386 -0.316 RESID 551 (P): ----- -0.050 ----- 0.620 -0.017 ----- RESID 552 (P): ----- -0.038 ----- 0.553 1.548 ----- RESID 553 (R): ----- ----- 0.217 -0.282 -0.220 ----- RESID 554 (E): 0.596 0.174 -0.461 -0.156 0.101 -0.234 RESID 555 (R): -0.370 -0.201 -0.858 0.719 0.085 -0.283 RESID 556 (S): -1.731 -0.097 1.298 0.640 0.009 -0.153 RESID 557 (R): 2.179 -0.028 -1.122 0.209 0.394 0.258 RESID 558 (L): -3.600 -0.063 -1.434 0.140 0.008 0.403 RESID 559 (L): -5.051 -0.117 1.401 0.435 -0.270 -0.773 RESID 560 (G): -1.614 ----- 0.074 0.703 ----- -0.035 RESID 561 (D): 0.194 0.022 -1.042 -0.712 -1.258 -0.337 RESID 562 (A): -2.914 -0.005 1.333 0.470 -0.062 -0.092 RESID 563 (K): -1.167 0.105 0.756 -0.070 -0.274 0.345 RESID 564 (E): 2.124 0.164 0.186 -0.249 0.078 -0.750 RESID 565 (L): 0.126 0.143 -0.181 -0.035 -0.268 0.655 RESID 566 (A): -1.791 0.021 -0.599 0.619 0.154 -0.119 RESID 567 (N): -2.536 -0.071 -1.058 0.667 0.140 -0.683 RESID 568 (I): -2.412 -0.005 1.240 0.123 0.089 -0.299 RESID 569 (L): -0.339 -0.060 -0.345 0.676 0.423 0.543 RESID 570 (K): -2.048 -0.180 -0.590 1.938 0.308 0.069 RESID 571 (Y): 1.951 0.202 -3.905 -0.079 -0.052 -0.070 RESID 572 (H): -6.639 -0.331 -0.720 0.869 -2.595 -0.186 RESID 573 (I): -1.776 0.457 1.148 -0.728 0.512 -0.065 RESID 574 (G): -1.430 ----- 0.431 0.172 ----- 0.972 RESID 575 (D): 0.988 -0.045 -0.356 0.254 -0.048 0.097 RESID 576 (E): -2.421 -0.070 0.047 0.146 1.078 -0.654 RESID 577 (I): -4.423 -0.995 -0.828 1.168 0.087 -0.114 RESID 578 (L): 1.709 -0.055 -0.751 0.261 -0.158 -0.626 RESID 579 (V): -4.992 0.047 1.440 -0.807 0.013 -0.180 RESID 580 (S): 2.775 -0.395 0.414 0.879 -0.274 2.221 RESID 581 (G): -0.759 ----- -0.144 0.154 ----- -0.080 RESID 582 (G): 0.080 ----- -0.737 0.575 ----- 0.735 RESID 583 (I): -0.104 -0.062 -1.006 -0.064 0.535 0.171 RESID 584 (G): 4.664 ----- -1.588 0.611 ----- -0.396 RESID 585 (A): 0.803 0.438 1.870 0.469 1.378 -0.108 RESID 586 (L): -0.435 -0.059 0.473 1.624 -1.871 -0.107 RESID 587 (V): 2.879 -0.039 -0.247 0.128 0.428 0.534 RESID 588 (R): -0.885 0.518 -0.670 -0.720 -0.759 0.267 RESID 589 (L): 0.921 -0.072 -0.568 -0.967 1.980 -0.023 RESID 590 (K): 1.434 -0.649 -1.969 2.846 -0.152 -0.017 RESID 591 (S): 3.211 0.571 1.941 1.673 1.658 -0.763 RESID 592 (L): -0.382 0.156 -0.178 -0.533 0.575 0.235 RESID 593 (Q): 2.407 ----- -1.213 -1.539 -2.220 -0.564 RESID 594 (G): 1.785 ----- -0.031 0.775 ----- -0.476 RESID 595 (D): -0.078 0.031 1.814 1.089 -1.424 0.912 RESID 596 (K): 0.089 0.327 1.707 1.304 0.097 0.563 RESID 597 (L): 0.688 0.037 0.675 0.006 2.640 0.185 RESID 598 (E): -6.468 0.343 0.146 0.405 1.658 -0.670 RESID 599 (V): 1.709 -0.083 -1.247 -0.358 -0.682 1.421 RESID 600 (S): -1.654 0.019 0.038 -0.238 0.574 -0.021 RESID 601 (L): 0.337 -0.159 1.211 0.097 -0.522 -1.094 RESID 602 (K): -0.168 -0.155 ----- -0.428 1.180 -0.781 RESID 603 (N): ----- -0.085 -0.520 0.852 -0.314 ----- RESID 604 (N): -2.598 -0.112 -0.356 0.658 -0.315 0.245 RESID 605 (V): -0.033 0.098 1.659 -0.277 1.926 0.475 RESID 606 (V): 4.531 -0.564 0.142 2.187 -1.827 0.695 RESID 607 (S): -3.671 0.172 -0.330 0.678 0.284 0.141 RESID 608 (V): -0.933 0.019 -1.397 -2.392 0.602 0.345 RESID 609 (N): 0.369 -0.016 0.473 -0.616 -0.630 0.216 RESID 610 (K): -4.779 -0.326 0.240 0.463 -1.452 -0.044 RESID 611 (E): 5.281 0.092 ----- -0.350 ----- 0.932 RESID 612 (P): ----- 0.079 0.951 0.107 -0.026 ----- RESID 613 (V): 2.069 0.307 -0.087 -0.367 0.503 0.853 RESID 614 (A): -0.231 0.097 0.961 -0.049 -0.135 -0.027 RESID 615 (E): -0.671 0.038 ----- -0.083 ----- -0.969 RESID 616 (P): ----- 0.582 0.576 -0.274 0.980 ----- RESID 617 (D): -3.545 -0.307 -0.092 -0.123 -2.540 1.439 RESID 618 (I): 0.546 -0.107 0.528 1.693 -1.974 0.935 RESID 619 (M): -1.934 0.168 -0.673 0.608 0.020 -0.647 RESID 620 (A): -4.187 0.044 0.991 -0.826 1.101 0.267 RESID 621 (T): -2.849 -0.209 1.282 0.295 -0.730 0.258 RESID 622 (N): 0.717 -0.036 -1.302 -0.497 -1.933 -0.196 RESID 623 (G): -4.361 ----- -1.919 1.778 ----- -0.336 RESID 624 (V): 1.054 -0.217 -2.359 -0.620 -1.117 -0.143 RESID 625 (V): 3.926 -0.086 -1.262 0.592 -0.273 0.623 RESID 626 (H): -0.995 0.651 0.843 -0.915 2.552 0.050 RESID 627 (V): -1.945 0.241 0.513 1.166 1.615 0.432 RESID 628 (I): 0.208 0.313 -1.297 0.865 1.238 -0.226 RESID 629 (T): -4.716 0.216 -1.105 -1.113 -0.816 0.529 RESID 630 (N): -0.243 0.029 -1.279 0.613 1.467 -0.248 RESID 631 (V): -2.027 -0.200 0.800 0.626 -0.106 -0.099 RESID 632 (L): 3.307 -0.085 -0.960 -0.233 -0.361 2.428 RESID 633 (Q): -8.845 0.061 ----- -0.338 ----- -0.416 DATA CS_STAT_INFO N RMS: 2.647 ppm Count: 123 Average Difference: 0.596 +/- 2.590 ppm DATA CS_STAT_INFO HA RMS: 0.312 ppm Count: 136 Average Difference: 0.017 +/- 0.312 ppm DATA CS_STAT_INFO C RMS: 1.089 ppm Count: 123 Average Difference: 0.052 +/- 1.092 ppm DATA CS_STAT_INFO CA RMS: 0.854 ppm Count: 132 Average Difference: -0.281 +/- 0.809 ppm DATA CS_STAT_INFO CB RMS: 1.157 ppm Count: 118 Average Difference: -0.182 +/- 1.148 ppm DATA CS_STAT_INFO HN RMS: 0.659 ppm Count: 123 Average Difference: -0.088 +/- 0.655 ppm